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  1. qmof_database/relaxed_structures.zip +3 -0
  2. qmof_database/relaxed_structures/qmof-002f097.cif +85 -0
  3. qmof_database/relaxed_structures/qmof-01601f3.cif +171 -0
  4. qmof_database/relaxed_structures/qmof-02d5be9.cif +152 -0
  5. qmof_database/relaxed_structures/qmof-049a1ce.cif +100 -0
  6. qmof_database/relaxed_structures/qmof-129e0cb.cif +129 -0
  7. qmof_database/relaxed_structures/qmof-1722ad7.cif +54 -0
  8. qmof_database/relaxed_structures/qmof-1814167.cif +168 -0
  9. qmof_database/relaxed_structures/qmof-1b4a4af.cif +197 -0
  10. qmof_database/relaxed_structures/qmof-1d78da0.cif +85 -0
  11. qmof_database/relaxed_structures/qmof-1deaa9a.cif +137 -0
  12. qmof_database/relaxed_structures/qmof-1f389ca.cif +87 -0
  13. qmof_database/relaxed_structures/qmof-1fbe7ca.cif +127 -0
  14. qmof_database/relaxed_structures/qmof-2011f40.cif +99 -0
  15. qmof_database/relaxed_structures/qmof-20d767e.cif +81 -0
  16. qmof_database/relaxed_structures/qmof-22c6575.cif +93 -0
  17. qmof_database/relaxed_structures/qmof-26b83f7.cif +103 -0
  18. qmof_database/relaxed_structures/qmof-2855399.cif +153 -0
  19. qmof_database/relaxed_structures/qmof-2b58edc.cif +198 -0
  20. qmof_database/relaxed_structures/qmof-2c19356.cif +143 -0
  21. qmof_database/relaxed_structures/qmof-2f8901b.cif +160 -0
  22. qmof_database/relaxed_structures/qmof-2fd7be7.cif +225 -0
  23. qmof_database/relaxed_structures/qmof-31bbc88.cif +129 -0
  24. qmof_database/relaxed_structures/qmof-34626db.cif +261 -0
  25. qmof_database/relaxed_structures/qmof-35cbef3.cif +59 -0
  26. qmof_database/relaxed_structures/qmof-35e46f1.cif +184 -0
  27. qmof_database/relaxed_structures/qmof-38eaf3a.cif +185 -0
  28. qmof_database/relaxed_structures/qmof-3daccc9.cif +261 -0
  29. qmof_database/relaxed_structures/qmof-3eb70fd.cif +137 -0
  30. qmof_database/relaxed_structures/qmof-41aa483.cif +116 -0
  31. qmof_database/relaxed_structures/qmof-475ad16.cif +157 -0
  32. qmof_database/relaxed_structures/qmof-49ca3f7.cif +168 -0
  33. qmof_database/relaxed_structures/qmof-4df225e.cif +89 -0
  34. qmof_database/relaxed_structures/qmof-5a93d85.cif +119 -0
  35. qmof_database/relaxed_structures/qmof-5df73e3.cif +58 -0
  36. qmof_database/relaxed_structures/qmof-5efa150.cif +195 -0
  37. qmof_database/relaxed_structures/qmof-6721074.cif +135 -0
  38. qmof_database/relaxed_structures/qmof-6adf485.cif +261 -0
  39. qmof_database/relaxed_structures/qmof-6c5262d.cif +101 -0
  40. qmof_database/relaxed_structures/qmof-6d0ce1c.cif +131 -0
  41. qmof_database/relaxed_structures/qmof-6ebffae.cif +125 -0
  42. qmof_database/relaxed_structures/qmof-73d7445.cif +125 -0
  43. qmof_database/relaxed_structures/qmof-744e26e.cif +151 -0
  44. qmof_database/relaxed_structures/qmof-75ed9bb.cif +219 -0
  45. qmof_database/relaxed_structures/qmof-767dd1d.cif +111 -0
  46. qmof_database/relaxed_structures/qmof-7aa1e33.cif +91 -0
  47. qmof_database/relaxed_structures/qmof-7b7e338.cif +89 -0
  48. qmof_database/relaxed_structures/qmof-7dfea43.cif +169 -0
  49. qmof_database/relaxed_structures/qmof-7fbccc7.cif +161 -0
  50. qmof_database/relaxed_structures/qmof-879ddfb.cif +175 -0
qmof_database/relaxed_structures.zip ADDED
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qmof_database/relaxed_structures/qmof-002f097.cif ADDED
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+ # generated using pymatgen
2
+ data_SrH8C9(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.77578682
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+ _cell_length_b 6.94516638
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+ _cell_length_c 12.17139546
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+ _cell_angle_alpha 75.92326514
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+ _cell_angle_beta 78.55311388
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+ _cell_angle_gamma 75.00858459
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+ _symmetry_Int_Tables_number 1
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+ _chemical_formula_structural SrH8C9(NO3)2
12
+ _chemical_formula_sum 'Sr2 H16 C18 N4 O12'
13
+ _cell_volume 531.01894810
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
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+ _atom_site_fract_z
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+ _atom_site_occupancy
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+ _atom_site_pbe_bader_charge
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+ _atom_site_pbe_bader_spin_density
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+ _atom_site_pbe_cm5_charge
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+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
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+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Sr Sr0 1 0.75175936 0.73448889 0.55219336 1 1.684858 0 0.947411 1.459909 0 1.429663 0
35
+ Sr Sr1 1 0.24824573 0.26555793 0.44779419 1 1.684886 0 0.947421 1.459945 0 1.429634 0
36
+ H H2 1 0.33445466 0.55782013 0.64085936 1 0.649221 0 0.300772 0.395412 0 0.946349 0
37
+ H H3 1 0.66555036 0.44218664 0.35913875 1 0.649193 0 0.300734 0.395363 0 0.94641 0
38
+ H H4 1 0.27790069 0.79969942 0.62067979 1 0.620879 0 0.315826 0.401279 0 0.924723 0
39
+ H H5 1 0.72209814 0.20030722 0.37931740 1 0.620909 0 0.315836 0.401297 0 0.924711 0
40
+ H H6 1 0.79394917 0.69963402 0.81973101 1 0.627316 0 0.274465 0.339557 0 1.026251 0
41
+ H H7 1 0.20605124 0.30036490 0.18027529 1 0.627346 0 0.274427 0.339546 0 1.026258 0
42
+ H H8 1 0.95096873 0.80678860 0.72334306 1 0.620007 0 0.281891 0.352088 0 1.005161 0
43
+ H H9 1 0.04902861 0.19321991 0.27666307 1 0.620331 0 0.281858 0.352083 0 1.005127 0
44
+ H H10 1 0.08884523 0.78458202 0.92400470 1 0.486166 0 0.335247 0.294471 0 0.913209 0
45
+ H H11 1 0.91115048 0.21540159 0.07600018 1 0.486274 0 0.335226 0.294509 0 0.91317 0
46
+ H H12 1 0.74248501 0.72070741 0.13025802 1 0.074777 0 0.106521 0.118204 0 1.013837 0
47
+ H H13 1 0.25751071 0.27927917 0.86974808 1 0.074638 0 0.106517 0.118228 0 1.013825 0
48
+ H H14 1 0.97117698 0.83185918 0.16391883 1 0.110631 0 0.10761 0.118135 0 1.038289 0
49
+ H H15 1 0.02882030 0.16813300 0.83608549 1 0.110636 0 0.107628 0.118155 0 1.038288 0
50
+ H H16 1 0.42284530 0.71382281 0.79182865 1 0.206985 0 0.138566 0.099336 0 1.055085 0
51
+ H H17 1 0.57715502 0.28614791 0.20817834 1 0.206988 0 0.138583 0.099287 0 1.05523 0
52
+ C C18 1 0.54115300 0.79921169 0.33533324 1 1.577829 0 0.219335 0.597283 0 4.214363 0
53
+ C C19 1 0.45885198 0.20078765 0.66466181 1 1.577811 0 0.219355 0.597365 0 4.214193 0
54
+ C C20 1 0.44769611 0.78853407 0.23572424 1 0.025472 0 -0.011819 -0.063393 0 3.972125 0
55
+ C C21 1 0.55230430 0.21147522 0.76427814 1 0.025262 0 -0.011742 -0.063225 0 3.971852 0
56
+ C C22 1 0.57550524 0.75335253 0.13417038 1 0.014399 0 -0.082031 -0.164527 0 3.952857 0
57
+ C C23 1 0.42449205 0.24663668 0.86583682 1 0.014436 0 -0.08213 -0.164751 0 3.952976 0
58
+ C C24 1 0.48434589 0.75642883 0.04026836 1 0.373269 0 0.084753 0.135425 0 4.077577 0
59
+ C C25 1 0.51565140 0.24356186 0.95973863 1 0.373643 0 0.084758 0.135459 0 4.077703 0
60
+ C C26 1 0.26594747 0.78961400 0.05134404 1 0.360026 0 0.09371 0.145245 0 4.047145 0
61
+ C C27 1 0.73405135 0.21037783 0.94866015 1 0.359966 0 0.093695 0.145206 0 4.047132 0
62
+ C C28 1 0.13697821 0.81946729 0.15295788 1 -0.012975 0 -0.092713 -0.199115 0 3.986047 0
63
+ C C29 1 0.86302526 0.18052501 0.84704654 1 -0.013021 0 -0.092687 -0.199036 0 3.985822 0
64
+ C C30 1 0.23066330 0.81810776 0.24536350 1 -0.067951 0 -0.007772 -0.053099 0 3.977007 0
65
+ C C31 1 0.76933710 0.18189708 0.75463787 1 -0.067933 0 -0.00781 -0.053163 0 3.976893 0
66
+ C C32 1 0.09714136 0.82047182 0.35969479 1 1.594243 0 0.224751 0.604498 0 4.225898 0
67
+ C C33 1 0.90284971 0.17953206 0.64029955 1 1.594074 0 0.224717 0.604423 0 4.225636 0
68
+ C C34 1 0.41405211 0.73463366 0.87876414 1 0.97001 0 0.162237 0.190871 0 3.934025 0
69
+ C C35 1 0.58595286 0.26533456 0.12124596 1 0.970223 0 0.162208 0.19086 0 3.934214 0
70
+ N N36 1 0.57171622 0.72352695 0.93092720 1 -1.204182 0 -0.332168 -0.372627 0 3.299258 0
71
+ N N37 1 0.42828416 0.27645566 0.06908304 1 -1.204659 0 -0.332109 -0.372531 0 3.299496 0
72
+ N N38 1 0.22795290 0.77413044 0.94687414 1 -1.259996 0 -0.382607 -0.277516 0 3.629094 0
73
+ N N39 1 0.77204590 0.22585546 0.05313007 1 -1.259952 0 -0.382545 -0.277529 0 3.629072 0
74
+ O O40 1 0.70451276 0.66678975 0.35982957 1 -1.203532 0 -0.347805 -0.598692 0 2.227791 0
75
+ O O41 1 0.29549687 0.33321895 0.64016282 1 -1.203405 0 -0.347782 -0.598717 0 2.227777 0
76
+ O O42 1 0.45602831 0.93920171 0.39110278 1 -1.225558 0 -0.377945 -0.655119 0 2.26565 0
77
+ O O43 1 0.54396894 0.06079489 0.60889517 1 -1.225616 0 -0.378022 -0.655215 0 2.265784 0
78
+ O O44 1 0.12449849 0.65774074 0.43579541 1 -1.218363 0 -0.379573 -0.63152 0 2.20931 0
79
+ O O45 1 0.87548794 0.34226564 0.56419664 1 -1.218255 0 -0.379547 -0.631575 0 2.208978 0
80
+ O O46 1 0.95673671 0.97862910 0.37448319 1 -1.219638 0 -0.322177 -0.619351 0 2.215158 0
81
+ O O47 1 0.04326368 0.02138760 0.62551159 1 -1.219548 0 -0.322134 -0.619238 0 2.215146 0
82
+ O O48 1 0.39041495 0.68037675 0.63629796 1 -1.281975 0 -0.627722 -0.820718 0 2.029249 0
83
+ O O49 1 0.60959159 0.31962967 0.36369674 1 -1.281986 0 -0.627715 -0.820712 0 2.029354 0
84
+ O O50 1 0.89300491 0.68353291 0.74812332 1 -1.301906 0 -0.628774 -0.796065 0 1.99663 0
85
+ O O51 1 0.10700016 0.31647241 0.25188403 1 -1.302246 0 -0.628727 -0.796005 0 1.996803 0
qmof_database/relaxed_structures/qmof-01601f3.cif ADDED
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1
+ # generated using pymatgen
2
+ data_CdH6C12(N5Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.43004696
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+ _cell_length_b 11.15250723
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+ _cell_length_c 15.63024914
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+ _cell_angle_alpha 108.22285563
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+ _cell_angle_beta 89.99995703
9
+ _cell_angle_gamma 89.99990713
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH6C12(N5Cl)2
12
+ _chemical_formula_sum 'Cd4 H24 C48 N40 Cl8'
13
+ _cell_volume 1561.37096927
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.62250847 0.57620112 0.12514321 1 0 0.921295 0 1.922664 0 0 0.68486 0 2.395097 0 0 0.734951 0 2.355807 0 0 0.812467 0.648951 0 2.422325 0
49
+ Cd Cd1 1 0.12251047 0.92379875 0.37485638 1 0 0.921356 0 1.922613 0 0 0.684884 0 2.39509 0 0 0.734973 0 2.355801 0 0 0.812489 0.648982 0 2.422324 0
50
+ Cd Cd2 1 0.37749028 0.42379782 0.87485584 1 0 0.921365 0 1.922615 0 0 0.684905 0 2.395097 0 0 0.734997 0 2.355807 0 0 0.812473 0.648985 0 2.422319 0
51
+ Cd Cd3 1 0.87749252 0.07620302 0.62514458 1 0 0.921361 0 1.922634 0 0 0.684911 0 2.395097 0 0 0.734999 0 2.355811 0 0 0.812476 0.649002 0 2.422326 0
52
+ H H4 1 0.82714715 0.18452708 0.31344545 1 0 0.114835 0 0.928979 0 0 0.126263 0 0.98517 0 0 0.128768 0 0.984593 0 0 0.108443 0.124459 0 0.985658 0
53
+ H H5 1 0.32714642 0.31547088 0.18655391 1 0 0.114779 0 0.929039 0 0 0.126226 0 0.985211 0 0 0.12873 0 0.984637 0 0 0.108406 0.12442 0 0.985693 0
54
+ H H6 1 0.17285371 0.81547281 0.68655381 1 0 0.114845 0 0.928984 0 0 0.126273 0 0.985175 0 0 0.128778 0 0.9846 0 0 0.108438 0.124463 0 0.985664 0
55
+ H H7 1 0.67284809 0.68452807 0.81344450 1 0 0.114809 0 0.928873 0 0 0.126234 0 0.985085 0 0 0.128741 0 0.984506 0 0 0.108382 0.124415 0 0.985569 0
56
+ H H8 1 0.86251362 0.41757907 0.39220762 1 0 0.127227 0 0.947751 0 0 0.128316 0 1.017958 0 0 0.132268 0 1.015911 0 0 0.10992 0.125224 0 1.020121 0
57
+ H H9 1 0.36251237 0.08241883 0.10779043 1 0 0.127192 0 0.947763 0 0 0.128307 0 1.017924 0 0 0.132265 0 1.015856 0 0 0.109922 0.125208 0 1.020082 0
58
+ H H10 1 0.13748831 0.58242177 0.60779121 1 0 0.127204 0 0.947778 0 0 0.128286 0 1.017995 0 0 0.132245 0 1.015942 0 0 0.109916 0.125195 0 1.020166 0
59
+ H H11 1 0.63748638 0.91758106 0.89220883 1 0 0.127183 0 0.947793 0 0 0.128284 0 1.017975 0 0 0.132244 0 1.015907 0 0 0.109905 0.125184 0 1.020137 0
60
+ H H12 1 0.77151186 0.56980135 0.31514045 1 0 0.091898 0 0.939463 0 0 0.091496 0 1.016412 0 0 0.09494 0 1.012481 0 0 0.116728 0.088853 0 1.019518 0
61
+ H H13 1 0.27151302 0.93019543 0.18485837 1 0 0.091952 0 0.939283 0 0 0.091432 0 1.016371 0 0 0.094872 0 1.012441 0 0 0.116731 0.088791 0 1.019462 0
62
+ H H14 1 0.22848583 0.43019948 0.68485966 1 0 0.091877 0 0.939474 0 0 0.091492 0 1.016382 0 0 0.094937 0 1.012451 0 0 0.116736 0.08885 0 1.019497 0
63
+ H H15 1 0.72848891 0.06980445 0.81514153 1 0 0.09192 0 0.939345 0 0 0.091461 0 1.016363 0 0 0.094902 0 1.01243 0 0 0.116728 0.088817 0 1.019467 0
64
+ H H16 1 0.01853324 0.64793651 0.82124844 1 0 0.102777 0 0.968024 0 0 0.111883 0 1.032549 0 0 0.113466 0 1.03347 0 0 0.102595 0.110765 0 1.03191 0
65
+ H H17 1 0.51853489 0.85206368 0.67875170 1 0 0.10274 0 0.968021 0 0 0.111841 0 1.032562 0 0 0.113423 0 1.033485 0 0 0.102581 0.110722 0 1.031917 0
66
+ H H18 1 0.98146550 0.35206431 0.17875231 1 0 0.102774 0 0.968013 0 0 0.111881 0 1.032538 0 0 0.113464 0 1.033462 0 0 0.102595 0.110768 0 1.031908 0
67
+ H H19 1 0.48146386 0.14793526 0.32124798 1 0 0.102651 0 0.967904 0 0 0.111748 0 1.032468 0 0 0.113331 0 1.03339 0 0 0.102538 0.110634 0 1.031837 0
68
+ H H20 1 0.88917706 0.44134600 0.78716979 1 0 0.114164 0 0.944573 0 0 0.1197 0 1.009111 0 0 0.122927 0 1.00816 0 0 0.106744 0.117249 0 1.010192 0
69
+ H H21 1 0.38917996 0.05865482 0.71283126 1 0 0.114156 0 0.944595 0 0 0.1197 0 1.009116 0 0 0.122928 0 1.008164 0 0 0.106725 0.117254 0 1.010184 0
70
+ H H22 1 0.11082169 0.55865388 0.21283075 1 0 0.114149 0 0.944594 0 0 0.119689 0 1.009129 0 0 0.122916 0 1.008177 0 0 0.106712 0.117246 0 1.010207 0
71
+ H H23 1 0.61082197 0.94134507 0.28716927 1 0 0.114193 0 0.944529 0 0 0.119732 0 1.009073 0 0 0.122959 0 1.008121 0 0 0.106743 0.11729 0 1.010142 0
72
+ H H24 1 0.75458597 0.39609806 0.91122405 1 0 0.080777 0 0.965626 0 0 0.077888 0 1.049168 0 0 0.08115 0 1.045859 0 0 0.111361 0.075326 0 1.051966 0
73
+ H H25 1 0.25458469 0.10390300 0.58877711 1 0 0.080773 0 0.965547 0 0 0.077883 0 1.049099 0 0 0.081145 0 1.04579 0 0 0.111348 0.075326 0 1.051899 0
74
+ H H26 1 0.24541490 0.60390277 0.08877733 1 0 0.080786 0 0.965524 0 0 0.077904 0 1.049069 0 0 0.081166 0 1.045761 0 0 0.111353 0.075344 0 1.051866 0
75
+ H H27 1 0.74541617 0.89609878 0.41122321 1 0 0.08084 0 0.965772 0 0 0.077988 0 1.049261 0 0 0.081251 0 1.045945 0 0 0.111381 0.075409 0 1.052075 0
76
+ C C28 1 0.59554073 0.27892007 0.07548735 1 0 0.222044 0 3.804056 0 0 0.19953 0 4.0739 0 0 0.207401 0 4.091495 0 0 0.20238 0.194416 0 4.061809 0
77
+ C C29 1 0.09553776 0.22107735 0.42451135 1 0 0.222127 0 3.804075 0 0 0.199709 0 4.073804 0 0 0.207583 0 4.091395 0 0 0.202465 0.194607 0 4.061712 0
78
+ C C30 1 0.40446014 0.72107982 0.92451191 1 0 0.222036 0 3.804147 0 0 0.199578 0 4.073907 0 0 0.207452 0 4.091499 0 0 0.202415 0.194474 0 4.061799 0
79
+ C C31 1 0.90446099 0.77892159 0.57548769 1 0 0.222097 0 3.804086 0 0 0.199647 0 4.073878 0 0 0.207519 0 4.091471 0 0 0.202443 0.194559 0 4.061775 0
80
+ C C32 1 0.71944360 0.21412076 0.20039895 1 0 0.053757 0 3.774851 0 0 0.062214 0 4.046265 0 0 0.061902 0 4.066599 0 0 0.017211 0.062078 0 4.032597 0
81
+ C C33 1 0.21943959 0.28587643 0.29960156 1 0 0.053799 0 3.774809 0 0 0.06228 0 4.046203 0 0 0.061968 0 4.066536 0 0 0.017199 0.062147 0 4.032534 0
82
+ C C34 1 0.28055727 0.78588007 0.79960116 1 0 0.053696 0 3.774973 0 0 0.062225 0 4.046269 0 0 0.061914 0 4.066601 0 0 0.017222 0.062097 0 4.032578 0
83
+ C C35 1 0.78056021 0.71412062 0.70039961 1 0 0.053635 0 3.775013 0 0 0.062174 0 4.046347 0 0 0.061862 0 4.06668 0 0 0.017203 0.062048 0 4.032658 0
84
+ C C36 1 0.67154133 0.30520778 0.16147183 1 0 0.1096 0 3.763046 0 0 0.100267 0 4.008283 0 0 0.105714 0 4.028299 0 0 0.114685 0.096668 0 3.994587 0
85
+ C C37 1 0.17153958 0.19478951 0.33852553 1 0 0.109589 0 3.763019 0 0 0.100212 0 4.008244 0 0 0.10566 0 4.028257 0 0 0.114706 0.096602 0 3.994559 0
86
+ C C38 1 0.32845847 0.69479210 0.83852807 1 0 0.10972 0 3.763136 0 0 0.100375 0 4.008308 0 0 0.105822 0 4.028322 0 0 0.114736 0.096765 0 3.994602 0
87
+ C C39 1 0.82845917 0.80520944 0.66147352 1 0 0.109722 0 3.762867 0 0 0.100292 0 4.00816 0 0 0.105741 0 4.028171 0 0 0.114685 0.096663 0 3.994476 0
88
+ C C40 1 0.78910064 0.25488498 0.28377051 1 0 -0.071516 0 3.712313 0 0 -0.098338 0 3.965474 0 0 -0.096537 0 3.983452 0 0 -0.076746 -0.09933 0 3.953235 0
89
+ C C41 1 0.28909999 0.24511398 0.21622973 1 0 -0.071476 0 3.712109 0 0 -0.098324 0 3.965263 0 0 -0.096522 0 3.983243 0 0 -0.076694 -0.099313 0 3.953005 0
90
+ C C42 1 0.21090023 0.74511490 0.71622939 1 0 -0.071579 0 3.712366 0 0 -0.098426 0 3.965505 0 0 -0.096625 0 3.983486 0 0 -0.076783 -0.099423 0 3.953257 0
91
+ C C43 1 0.71090193 0.75488591 0.78377017 1 0 -0.071381 0 3.712125 0 0 -0.098214 0 3.965243 0 0 -0.096413 0 3.983222 0 0 -0.076669 -0.099213 0 3.952975 0
92
+ C C44 1 0.80832202 0.38327939 0.32741172 1 0 -0.096165 0 3.694516 0 0 -0.110462 0 3.952619 0 0 -0.115098 0 3.970792 0 0 -0.080164 -0.107577 0 3.940784 0
93
+ C C45 1 0.30832168 0.11671481 0.17258936 1 0 -0.096193 0 3.694553 0 0 -0.110496 0 3.952674 0 0 -0.115125 0 3.970843 0 0 -0.08023 -0.107596 0 3.940807 0
94
+ C C46 1 0.19167672 0.61672050 0.67258817 1 0 -0.096152 0 3.694529 0 0 -0.110453 0 3.952644 0 0 -0.115092 0 3.970816 0 0 -0.080187 -0.107575 0 3.94082 0
95
+ C C47 1 0.69167813 0.88328318 0.82741075 1 0 -0.096272 0 3.694602 0 0 -0.110562 0 3.952697 0 0 -0.115206 0 3.970892 0 0 -0.080252 -0.107673 0 3.940833 0
96
+ C C48 1 0.75894470 0.46810918 0.28481586 1 0 0.143289 0 3.68383 0 0 0.106823 0 3.946625 0 0 0.114874 0 3.961453 0 0 0.05011 0.101505 0 3.936824 0
97
+ C C49 1 0.25894871 0.03189174 0.21518163 1 0 0.143247 0 3.683711 0 0 0.106853 0 3.946541 0 0 0.114901 0 3.96138 0 0 0.050096 0.101538 0 3.936723 0
98
+ C C50 1 0.24105299 0.53189070 0.71518467 1 0 0.143336 0 3.683794 0 0 0.106872 0 3.946597 0 0 0.114915 0 3.961441 0 0 0.050098 0.10154 0 3.936809 0
99
+ C C51 1 0.74105110 0.96810816 0.78481635 1 0 0.143324 0 3.683698 0 0 0.106889 0 3.946508 0 0 0.114933 0 3.961349 0 0 0.05011 0.10156 0 3.9367 0
100
+ C C52 1 0.90126302 0.73647276 0.12653747 1 0 0.226784 0 3.823078 0 0 0.202755 0 4.095183 0 0 0.210824 0 4.111657 0 0 0.204869 0.197323 0 4.083653 0
101
+ C C53 1 0.40126109 0.76352851 0.37346486 1 0 0.226891 0 3.822855 0 0 0.202713 0 4.095182 0 0 0.210781 0 4.111655 0 0 0.204855 0.197269 0 4.083674 0
102
+ C C54 1 0.09873785 0.26352713 0.87346307 1 0 0.226819 0 3.82297 0 0 0.202779 0 4.095076 0 0 0.210847 0 4.111549 0 0 0.204885 0.197335 0 4.08355 0
103
+ C C55 1 0.59873872 0.23647044 0.62653418 1 0 0.22697 0 3.822757 0 0 0.202801 0 4.095073 0 0 0.21087 0 4.111543 0 0 0.204909 0.197348 0 4.08357 0
104
+ C C56 1 0.89696094 0.66744711 0.03018977 1 0 0.116214 0 3.77422 0 0 0.110146 0 4.012612 0 0 0.115685 0 4.031885 0 0 0.116457 0.106616 0 3.999213 0
105
+ C C57 1 0.39695982 0.83255229 0.46981085 1 0 0.11617 0 3.774304 0 0 0.110116 0 4.012755 0 0 0.115654 0 4.032027 0 0 0.116445 0.10659 0 3.99936 0
106
+ C C58 1 0.10303886 0.33255278 0.96981140 1 0 0.116174 0 3.774259 0 0 0.110131 0 4.012604 0 0 0.11567 0 4.031876 0 0 0.116436 0.106613 0 3.999197 0
107
+ C C59 1 0.60304211 0.16744760 0.53018968 1 0 0.116157 0 3.774434 0 0 0.11009 0 4.012928 0 0 0.115628 0 4.0322 0 0 0.116424 0.106578 0 3.999528 0
108
+ C C60 1 0.96750717 0.70303189 0.96263689 1 0 0.070363 0 3.747737 0 0 0.080612 0 4.010613 0 0 0.080219 0 4.030378 0 0 0.020318 0.080565 0 3.997158 0
109
+ C C61 1 0.46750983 0.79697034 0.53736798 1 0 0.070356 0 3.748027 0 0 0.080623 0 4.010874 0 0 0.080231 0 4.03064 0 0 0.020304 0.080585 0 3.997411 0
110
+ C C62 1 0.03249264 0.29696987 0.03736534 1 0 0.070377 0 3.747924 0 0 0.080622 0 4.010767 0 0 0.080229 0 4.030533 0 0 0.020312 0.080578 0 3.997316 0
111
+ C C63 1 0.53249210 0.20303332 0.46263532 1 0 0.07032 0 3.747658 0 0 0.080577 0 4.010536 0 0 0.080186 0 4.0303 0 0 0.020319 0.080525 0 3.997098 0
112
+ C C64 1 0.96470880 0.62133039 0.87419419 1 0 -0.069896 0 3.7226 0 0 -0.098436 0 3.978767 0 0 -0.096662 0 3.998048 0 0 -0.079095 -0.099505 0 3.965556 0
113
+ C C65 1 0.46471438 0.87866526 0.62580345 1 0 -0.069888 0 3.722561 0 0 -0.098428 0 3.978738 0 0 -0.096658 0 3.998023 0 0 -0.079127 -0.099491 0 3.965517 0
114
+ C C66 1 0.03528677 0.37866573 0.12580422 1 0 -0.069963 0 3.722534 0 0 -0.098507 0 3.978708 0 0 -0.096737 0 3.997996 0 0 -0.079157 -0.099585 0 3.96553 0
115
+ C C67 1 0.53529391 0.12132613 0.37419390 1 0 -0.069727 0 3.722688 0 0 -0.098231 0 3.978817 0 0 -0.09646 0 3.998101 0 0 -0.079078 -0.099302 0 3.965632 0
116
+ C C68 1 0.89161915 0.50776028 0.85506652 1 0 -0.095198 0 3.712314 0 0 -0.111468 0 3.974301 0 0 -0.11661 0 3.994208 0 0 -0.085373 -0.10822 0 3.96134 0
117
+ C C69 1 0.39162024 0.99224493 0.64493650 1 0 -0.095035 0 3.711965 0 0 -0.111314 0 3.973961 0 0 -0.116446 0 3.993849 0 0 -0.085188 -0.108069 0 3.96099 0
118
+ C C70 1 0.10838066 0.49224527 0.14493657 1 0 -0.095005 0 3.711963 0 0 -0.111275 0 3.97395 0 0 -0.11641 0 3.993843 0 0 -0.085168 -0.108041 0 3.961007 0
119
+ C C71 1 0.60837850 0.00776440 0.35506615 1 0 -0.095211 0 3.712408 0 0 -0.11148 0 3.974384 0 0 -0.116628 0 3.994307 0 0 -0.085294 -0.108234 0 3.961417 0
120
+ C C72 1 0.81744558 0.48200180 0.92454766 1 0 0.12979 0 3.713106 0 0 0.09352 0 3.98238 0 0 0.100321 0 3.999087 0 0 0.040032 0.088677 0 3.971414 0
121
+ C C73 1 0.31744661 0.01799537 0.57545068 1 0 0.129666 0 3.713187 0 0 0.093394 0 3.982469 0 0 0.100192 0 3.99918 0 0 0.039958 0.088554 0 3.971511 0
122
+ C C74 1 0.18255422 0.51799431 0.07545075 1 0 0.129671 0 3.713144 0 0 0.093377 0 3.982454 0 0 0.100176 0 3.999164 0 0 0.039944 0.088537 0 3.971491 0
123
+ C C75 1 0.68256062 0.98199696 0.42454688 1 0 0.129754 0 3.712879 0 0 0.093433 0 3.98217 0 0 0.100238 0 3.998868 0 0 0.040007 0.088612 0 3.971217 0
124
+ N N76 1 0.84475947 0.77875680 0.26642973 1 0 -0.06211 0 2.963412 0 0 -0.063143 0 3.251598 0 0 -0.060707 0 3.265848 0 0 -0.088056 -0.064398 0 3.241813 0
125
+ N N77 1 0.34475991 0.72124268 0.23357031 1 0 -0.062102 0 2.963339 0 0 -0.063121 0 3.251488 0 0 -0.060685 0 3.265736 0 0 -0.088047 -0.064368 0 3.241689 0
126
+ N N78 1 0.15524140 0.22124214 0.73356996 1 0 -0.062047 0 2.963473 0 0 -0.063073 0 3.251639 0 0 -0.060636 0 3.265889 0 0 -0.088041 -0.064332 0 3.241856 0
127
+ N N79 1 0.65524096 0.27875720 0.76642959 1 0 -0.062013 0 2.96335 0 0 -0.063023 0 3.251488 0 0 -0.060587 0 3.265737 0 0 -0.088007 -0.064269 0 3.241674 0
128
+ N N80 1 0.80344801 0.71486159 0.18342573 1 0 -0.303243 0 3.1932 0 0 -0.237261 0 3.48373 0 0 -0.254019 0 3.498583 0 0 -0.234536 -0.225285 0 3.473177 0
129
+ N N81 1 0.30344717 0.78513796 0.31657498 1 0 -0.303261 0 3.193086 0 0 -0.237225 0 3.483653 0 0 -0.253981 0 3.498503 0 0 -0.234545 -0.225253 0 3.473103 0
130
+ N N82 1 0.19655286 0.28513829 0.81657417 1 0 -0.303267 0 3.19321 0 0 -0.237279 0 3.483745 0 0 -0.254039 0 3.498598 0 0 -0.234532 -0.225301 0 3.473193 0
131
+ N N83 1 0.69655370 0.21486192 0.68342491 1 0 -0.303329 0 3.193075 0 0 -0.2373 0 3.483654 0 0 -0.254057 0 3.498504 0 0 -0.234555 -0.225323 0 3.473098 0
132
+ N N84 1 0.00297683 0.81376116 0.17279831 1 0 -0.268121 0 2.938658 0 0 -0.261227 0 3.221368 0 0 -0.267374 0 3.234746 0 0 -0.216178 -0.256981 0 3.212487 0
133
+ N N85 1 0.50297755 0.68623703 0.32720223 1 0 -0.268142 0 2.93853 0 0 -0.261207 0 3.221302 0 0 -0.267356 0 3.234683 0 0 -0.216153 -0.25696 0 3.212417 0
134
+ N N86 1 0.99702298 0.18623873 0.82720159 1 0 -0.268149 0 2.938576 0 0 -0.261258 0 3.221307 0 0 -0.267404 0 3.234683 0 0 -0.216195 -0.257008 0 3.212412 0
135
+ N N87 1 0.49702332 0.31376191 0.67279809 1 0 -0.268228 0 2.938519 0 0 -0.261301 0 3.221304 0 0 -0.267451 0 3.234688 0 0 -0.216222 -0.257051 0 3.212412 0
136
+ N N88 1 0.96428056 0.83753681 0.25907846 1 0 -0.12876 0 3.209203 0 0 -0.068301 0 3.516123 0 0 -0.078868 0 3.53123 0 0 -0.122553 -0.060634 0 3.505592 0
137
+ N N89 1 0.46428111 0.66246247 0.24092147 1 0 -0.1288 0 3.20929 0 0 -0.068342 0 3.516196 0 0 -0.078909 0 3.531302 0 0 -0.122577 -0.060668 0 3.505645 0
138
+ N N90 1 0.03572031 0.16246213 0.74092122 1 0 -0.128808 0 3.20931 0 0 -0.068356 0 3.516242 0 0 -0.078923 0 3.531347 0 0 -0.122576 -0.060685 0 3.505699 0
139
+ N N91 1 0.53571976 0.33753742 0.75907906 1 0 -0.128821 0 3.209347 0 0 -0.068365 0 3.516271 0 0 -0.078932 0 3.531377 0 0 -0.122574 -0.060684 0 3.505699 0
140
+ N N92 1 0.69452092 0.42951599 0.20461619 1 0 -0.331203 0 3.214367 0 0 -0.261095 0 3.475705 0 0 -0.278472 0 3.493162 0 0 -0.320196 -0.24935 0 3.463482 0
141
+ N N93 1 0.19451840 0.07048126 0.29538306 1 0 -0.331158 0 3.214166 0 0 -0.261002 0 3.475441 0 0 -0.278381 0 3.492896 0 0 -0.320143 -0.249258 0 3.463222 0
142
+ N N94 1 0.30547676 0.57048390 0.79538371 1 0 -0.33122 0 3.21439 0 0 -0.26112 0 3.475733 0 0 -0.2785 0 3.493189 0 0 -0.320204 -0.249378 0 3.463513 0
143
+ N N95 1 0.80547823 0.92951863 0.70461619 1 0 -0.331207 0 3.214131 0 0 -0.261053 0 3.475452 0 0 -0.27843 0 3.492904 0 0 -0.32015 -0.249318 0 3.463243 0
144
+ N N96 1 0.55266198 0.16709704 0.01807148 1 0 -0.272044 0 2.943935 0 0 -0.254392 0 3.23658 0 0 -0.262486 0 3.247648 0 0 -0.210714 -0.249034 0 3.230083 0
145
+ N N97 1 0.05265978 0.33290140 0.48192746 1 0 -0.272052 0 2.943856 0 0 -0.254423 0 3.236482 0 0 -0.262518 0 3.247556 0 0 -0.210746 -0.249064 0 3.22999 0
146
+ N N98 1 0.44733889 0.83290285 0.98192841 1 0 -0.271997 0 2.943879 0 0 -0.254366 0 3.236527 0 0 -0.262461 0 3.247598 0 0 -0.210729 -0.249011 0 3.230038 0
147
+ N N99 1 0.94733897 0.66709849 0.51807179 1 0 -0.272057 0 2.943921 0 0 -0.254407 0 3.236546 0 0 -0.262502 0 3.24762 0 0 -0.210726 -0.249054 0 3.230064 0
148
+ N N100 1 0.55641148 0.37403864 0.04413043 1 0 -0.306991 0 3.182581 0 0 -0.244617 0 3.457358 0 0 -0.26004 0 3.474237 0 0 -0.244236 -0.233826 0 3.445749 0
149
+ N N101 1 0.05640865 0.12595979 0.45586915 1 0 -0.307071 0 3.1827 0 0 -0.244737 0 3.457482 0 0 -0.260158 0 3.474357 0 0 -0.244284 -0.233945 0 3.445874 0
150
+ N N102 1 0.44359045 0.62596030 0.95586862 1 0 -0.307066 0 3.182625 0 0 -0.244722 0 3.457414 0 0 -0.260147 0 3.474295 0 0 -0.244292 -0.233933 0 3.445806 0
151
+ N N103 1 0.94359116 0.87404010 0.54413010 1 0 -0.307041 0 3.182704 0 0 -0.244696 0 3.45747 0 0 -0.260119 0 3.474354 0 0 -0.244245 -0.233905 0 3.445863 0
152
+ N N104 1 0.48669033 0.19465057 0.95077162 1 0 -0.073818 0 2.928406 0 0 -0.072875 0 3.227806 0 0 -0.070818 0 3.238796 0 0 -0.09946 -0.074064 0 3.220621 0
153
+ N N105 1 0.98669117 0.30534914 0.54922850 1 0 -0.073839 0 2.928344 0 0 -0.072901 0 3.227754 0 0 -0.070844 0 3.238743 0 0 -0.099436 -0.074082 0 3.220571 0
154
+ N N106 1 0.51330948 0.80534932 0.04922828 1 0 -0.073911 0 2.928352 0 0 -0.072978 0 3.22778 0 0 -0.07092 0 3.238771 0 0 -0.099486 -0.074178 0 3.220623 0
155
+ N N107 1 0.01331076 0.69465075 0.45077204 1 0 -0.07393 0 2.928469 0 0 -0.073008 0 3.227884 0 0 -0.07095 0 3.238873 0 0 -0.099531 -0.074196 0 3.220722 0
156
+ N N108 1 0.48962020 0.31877541 0.96652836 1 0 -0.11318 0 3.18786 0 0 -0.061507 0 3.483752 0 0 -0.070422 0 3.500552 0 0 -0.117272 -0.055208 0 3.472187 0
157
+ N N109 1 0.98962023 0.18122429 0.53347176 1 0 -0.1132 0 3.187928 0 0 -0.061529 0 3.483834 0 0 -0.070446 0 3.500634 0 0 -0.11731 -0.05523 0 3.472271 0
158
+ N N110 1 0.51038067 0.68122448 0.03347090 1 0 -0.113109 0 3.187802 0 0 -0.061437 0 3.483696 0 0 -0.070354 0 3.500496 0 0 -0.117261 -0.055148 0 3.472154 0
159
+ N N111 1 0.01038170 0.81877560 0.46652814 1 0 -0.113131 0 3.187921 0 0 -0.061429 0 3.483784 0 0 -0.070344 0 3.500584 0 0 -0.117254 -0.055137 0 3.472243 0
160
+ N N112 1 0.81987661 0.55977541 0.00914419 1 0 -0.340629 0 3.196669 0 0 -0.279337 0 3.460764 0 0 -0.296311 0 3.480193 0 0 -0.318737 -0.26739 0 3.446996 0
161
+ N N113 1 0.31987525 0.94022789 0.49085991 1 0 -0.34061 0 3.196885 0 0 -0.279308 0 3.460986 0 0 -0.296283 0 3.480424 0 0 -0.318743 -0.267364 0 3.447228 0
162
+ N N114 1 0.18012426 0.44022730 0.99085954 1 0 -0.340597 0 3.196803 0 0 -0.279304 0 3.460899 0 0 -0.296279 0 3.480335 0 0 -0.318721 -0.267353 0 3.447124 0
163
+ N N115 1 0.68012349 0.05977954 0.50914488 1 0 -0.340644 0 3.196804 0 0 -0.279337 0 3.46094 0 0 -0.296311 0 3.480374 0 0 -0.318702 -0.267384 0 3.44716 0
164
+ Cl Cl116 1 0.69417349 0.05524367 0.14936928 1 0 -0.038819 0 1.465134 0 0 -0.032537 0 1.718756 0 0 -0.035767 0 1.714133 0 0 0.036719 -0.029811 0 1.722416 0
165
+ Cl Cl117 1 0.19417336 0.44475357 0.35063062 1 0 -0.038823 0 1.465197 0 0 -0.032545 0 1.718811 0 0 -0.035774 0 1.714187 0 0 0.036737 -0.029817 0 1.722471 0
166
+ Cl Cl118 1 0.30582525 0.94475622 0.85063062 1 0 -0.038782 0 1.465224 0 0 -0.032529 0 1.71882 0 0 -0.035758 0 1.714196 0 0 0.036723 -0.02982 0 1.722474 0
167
+ Cl Cl119 1 0.80582326 0.55524537 0.64936907 1 0 -0.03879 0 1.465273 0 0 -0.032529 0 1.718859 0 0 -0.035757 0 1.714235 0 0 0.036718 -0.029816 0 1.722514 0
168
+ Cl Cl120 1 0.05327297 0.84548191 0.98530871 1 0 -0.053146 0 1.443016 0 0 -0.041293 0 1.680898 0 0 -0.045233 0 1.678219 0 0 0.022283 -0.038075 0 1.68289 0
169
+ Cl Cl121 1 0.55327202 0.65451917 0.51469226 1 0 -0.053147 0 1.44305 0 0 -0.041297 0 1.680926 0 0 -0.045235 0 1.678247 0 0 0.022296 -0.038074 0 1.682918 0
170
+ Cl Cl122 1 0.94672790 0.15451892 0.01469268 1 0 -0.05314 0 1.442989 0 0 -0.041291 0 1.680868 0 0 -0.045229 0 1.67819 0 0 0.022287 -0.038071 0 1.68286 0
171
+ Cl Cl123 1 0.44672673 0.34548355 0.48530891 1 0 -0.053155 0 1.443011 0 0 -0.041302 0 1.680899 0 0 -0.045242 0 1.67822 0 0 0.022292 -0.038063 0 1.682895 0
qmof_database/relaxed_structures/qmof-02d5be9.cif ADDED
@@ -0,0 +1,152 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SbH10C6S4Br3N2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.52110062
5
+ _cell_length_b 12.29498860
6
+ _cell_length_c 14.88240000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 100.36274548
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SbH10C6S4Br3N2
12
+ _chemical_formula_sum 'Sb4 H40 C24 S16 Br12 N8'
13
+ _cell_volume 1533.74956445
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Sb Sb0 1 0.25029660 0.21292676 0.76393727 1 0 0.716164 0 2.943327 0 0 0.643773 0 3.447941 0 0 0.669546 0 3.437524 0 1.266485 0 0.343695 0.622248 0 3.456257 0
50
+ Sb Sb1 1 0.74969525 0.28706082 0.26394197 1 0 0.716155 0 2.943173 0 0 0.643767 0 3.447757 0 0 0.669541 0 3.437337 0 1.266131 0 0.343694 0.622229 0 3.456096 0
51
+ Sb Sb2 1 0.74968060 0.78707733 0.23605736 1 0 0.716274 0 2.942943 0 0 0.643929 0 3.447428 0 0 0.669704 0 3.437004 0 1.266185 0 0.343712 0.622344 0 3.455857 0
52
+ Sb Sb3 1 0.25030774 0.71292508 0.73607012 1 0 0.716211 0 2.943097 0 0 0.64382 0 3.447707 0 0 0.669597 0 3.437286 0 1.26643 0 0.343718 0.622263 0 3.45608 0
53
+ H H4 1 0.69590757 0.99707051 0.82302384 1 0 0.109591 0 0.933946 0 0 0.120128 0 0.997333 0 0 0.121748 0 0.997248 0 0.076357 0 0.091017 0.118867 0 0.99759 0
54
+ H H5 1 0.30410065 0.50295423 0.32302048 1 0 0.109726 0 0.933994 0 0 0.120241 0 0.997394 0 0 0.121857 0 0.997301 0 0.076202 0 0.091025 0.118982 0 0.997659 0
55
+ H H6 1 0.30411638 0.00294185 0.17697347 1 0 0.109581 0 0.933942 0 0 0.12011 0 0.997357 0 0 0.121741 0 0.997274 0 0.076522 0 0.090999 0.11885 0 0.997617 0
56
+ H H7 1 0.69590836 0.49706392 0.67696944 1 0 0.109618 0 0.933992 0 0 0.120145 0 0.997376 0 0 0.121772 0 0.997291 0 0.076388 0 0.091009 0.118887 0 0.99763 0
57
+ H H8 1 0.73269243 0.88018209 0.88644506 1 0 0.109299 0 0.955489 0 0 0.117917 0 1.025865 0 0 0.119886 0 1.0253 0 0.131882 0 0.09128 0.116458 0 1.026361 0
58
+ H H9 1 0.26729465 0.61983355 0.38645380 1 0 0.109302 0 0.955442 0 0 0.117951 0 1.025792 0 0 0.119915 0 1.025221 0 0.131461 0 0.09132 0.116494 0 1.026294 0
59
+ H H10 1 0.26731923 0.11982365 0.11354956 1 0 0.109211 0 0.955615 0 0 0.117844 0 1.02598 0 0 0.119822 0 1.025419 0 0.131742 0 0.091251 0.116387 0 1.026478 0
60
+ H H11 1 0.73270412 0.38018129 0.61354217 1 0 0.109275 0 0.955662 0 0 0.11793 0 1.02596 0 0 0.119907 0 1.025393 0 0.131624 0 0.091275 0.116471 0 1.02646 0
61
+ H H12 1 0.59637530 0.04609473 0.96374711 1 0 0.082711 0 0.947009 0 0 0.098273 0 1.009265 0 0 0.099139 0 1.008863 0 0.097682 0 0.103054 0.097558 0 1.009761 0
62
+ H H13 1 0.40364144 0.45391186 0.46373972 1 0 0.082642 0 0.947025 0 0 0.098237 0 1.009225 0 0 0.099104 0 1.008826 0 0.097651 0 0.103037 0.097521 0 1.009722 0
63
+ H H14 1 0.40363583 0.95390439 0.03625087 1 0 0.082677 0 0.947174 0 0 0.098279 0 1.009344 0 0 0.099141 0 1.008957 0 0.097488 0 0.103106 0.097562 0 1.00984 0
64
+ H H15 1 0.59637908 0.54609636 0.53624819 1 0 0.08268 0 0.947023 0 0 0.09827 0 1.009271 0 0 0.099138 0 1.008867 0 0.097712 0 0.10309 0.097553 0 1.009768 0
65
+ H H16 1 0.72568527 0.97501822 0.02752647 1 0 0.064839 0 0.93961 0 0 0.072851 0 1.017916 0 0 0.073802 0 1.01737 0 0.070644 0 0.092215 0.071998 0 1.018417 0
66
+ H H17 1 0.27432399 0.52498335 0.52752311 1 0 0.064826 0 0.939702 0 0 0.072823 0 1.018003 0 0 0.073815 0 1.01742 0 0.070551 0 0.092232 0.07197 0 1.018504 0
67
+ H H18 1 0.27433289 0.02498090 0.97247084 1 0 0.064847 0 0.939598 0 0 0.072801 0 1.017952 0 0 0.073799 0 1.017364 0 0.070476 0 0.092251 0.071947 0 1.018454 0
68
+ H H19 1 0.72569100 0.47503065 0.47246681 1 0 0.064796 0 0.939852 0 0 0.072774 0 1.018167 0 0 0.07377 0 1.017583 0 0.071014 0 0.092234 0.071922 0 1.018666 0
69
+ H H20 1 0.84014355 0.88312642 0.54556187 1 0 0.095837 0 0.985461 0 0 0.102425 0 1.064241 0 0 0.1042 0 1.063911 0 0.105653 0 0.084287 0.10123 0 1.064438 0
70
+ H H21 1 0.15984084 0.61686524 0.04555112 1 0 0.095752 0 0.985531 0 0 0.102269 0 1.064439 0 0 0.104045 0 1.064119 0 0.105288 0 0.084225 0.101072 0 1.06463 0
71
+ H H22 1 0.15984036 0.11686278 0.45445829 1 0 0.095743 0 0.985475 0 0 0.102292 0 1.064372 0 0 0.104068 0 1.064052 0 0.105418 0 0.084198 0.101089 0 1.064565 0
72
+ H H23 1 0.84015268 0.38313388 0.95444821 1 0 0.095792 0 0.985534 0 0 0.102327 0 1.064408 0 0 0.104104 0 1.064082 0 0.1053 0 0.084245 0.10113 0 1.064601 0
73
+ H H24 1 0.79777758 0.88326450 0.66338225 1 0 0.104019 0 0.951687 0 0 0.116591 0 1.015919 0 0 0.118286 0 1.015772 0 0.082909 0 0.083468 0.115275 0 1.016288 0
74
+ H H25 1 0.20220809 0.61673212 0.16336948 1 0 0.104061 0 0.951703 0 0 0.116591 0 1.016016 0 0 0.11834 0 1.015819 0 0.083298 0 0.083482 0.115265 0 1.016388 0
75
+ H H26 1 0.20219235 0.11672967 0.33663791 1 0 0.104007 0 0.951765 0 0 0.116605 0 1.015994 0 0 0.118356 0 1.015796 0 0.083396 0 0.083455 0.115276 0 1.016364 0
76
+ H H27 1 0.79778895 0.38326700 0.83662245 1 0 0.104049 0 0.951375 0 0 0.116603 0 1.015699 0 0 0.118314 0 1.015537 0 0.083286 0 0.083489 0.115276 0 1.016072 0
77
+ H H28 1 0.68089282 0.02058053 0.51228229 1 0 0.072765 0 0.912124 0 0 0.086576 0 0.977372 0 0 0.087302 0 0.977131 0 0.069755 0 0.096645 0.08583 0 0.977796 0
78
+ H H29 1 0.31909369 0.47940456 0.01227759 1 0 0.072728 0 0.912236 0 0 0.086421 0 0.977549 0 0 0.087181 0 0.977269 0 0.069564 0 0.096558 0.085678 0 0.977973 0
79
+ H H30 1 0.31910217 0.97940619 0.48772241 1 0 0.072754 0 0.912223 0 0 0.086477 0 0.977498 0 0 0.087218 0 0.977238 0 0.069755 0 0.096558 0.085732 0 0.977923 0
80
+ H H31 1 0.68089502 0.52058960 0.98772577 1 0 0.072864 0 0.912061 0 0 0.086568 0 0.977382 0 0 0.0873 0 0.977131 0 0.069769 0 0.096614 0.085824 0 0.977807 0
81
+ H H32 1 0.56899304 0.95268152 0.60490848 1 0 0.082568 0 0.948859 0 0 0.094049 0 1.018437 0 0 0.095387 0 1.017333 0 0.129554 0 0.096599 0.092905 0 1.019302 0
82
+ H H33 1 0.43099476 0.54731428 0.10489840 1 0 0.082385 0 0.949001 0 0 0.093841 0 1.018537 0 0 0.095176 0 1.017439 0 0.129479 0 0.096518 0.092699 0 1.019403 0
83
+ H H34 1 0.43099119 0.04731347 0.39510025 1 0 0.08243 0 0.949045 0 0 0.09387 0 1.018599 0 0 0.095206 0 1.017498 0 0.129491 0 0.09652 0.092727 0 1.019467 0
84
+ H H35 1 0.56900568 0.45267989 0.89509824 1 0 0.082394 0 0.949009 0 0 0.093892 0 1.018522 0 0 0.095228 0 1.017421 0 0.129758 0 0.096528 0.092752 0 1.019388 0
85
+ H H36 1 0.80835860 0.19116552 0.01668682 1 0 0.288961 0 0.912061 0 0 0.268973 0 0.983924 0 0 0.27722 0 0.977398 0 0.49459 0 0.288719 0.26328 0 0.988397 0
86
+ H H37 1 0.19166496 0.30884025 0.51668414 1 0 0.288864 0 0.912228 0 0 0.268856 0 0.984057 0 0 0.277103 0 0.977531 0 0.49424 0 0.288655 0.263164 0 0.988528 0
87
+ H H38 1 0.19165082 0.80883609 0.98331653 1 0 0.288881 0 0.912178 0 0 0.268893 0 0.98398 0 0 0.277136 0 0.977467 0 0.494222 0 0.288686 0.263205 0 0.988448 0
88
+ H H39 1 0.80835834 0.69116963 0.48330713 1 0 0.288975 0 0.911984 0 0 0.268995 0 0.983838 0 0 0.277246 0 0.977303 0 0.494135 0 0.288683 0.263304 0 0.988309 0
89
+ H H40 1 0.64148976 0.14827556 0.65092189 1 0 0.293991 0 0.906822 0 0 0.273078 0 0.98021 0 0 0.281396 0 0.973264 0 0.489717 0 0.29072 0.267278 0 0.985043 0
90
+ H H41 1 0.35848962 0.35172276 0.15092257 1 0 0.293935 0 0.906964 0 0 0.273002 0 0.980378 0 0 0.281324 0 0.973428 0 0.489456 0 0.290675 0.267203 0 0.985208 0
91
+ H H42 1 0.35850068 0.85173431 0.34907004 1 0 0.293948 0 0.906959 0 0 0.273022 0 0.980337 0 0 0.281342 0 0.973391 0 0.489607 0 0.290715 0.267227 0 0.985159 0
92
+ H H43 1 0.64149279 0.64826975 0.84908281 1 0 0.294067 0 0.906685 0 0 0.273062 0 0.980172 0 0 0.281381 0 0.973226 0 0.489833 0 0.290737 0.267264 0 0.985002 0
93
+ C C44 1 0.96839834 0.13545728 0.93083239 1 0 0.226959 0 3.833136 0 0 0.202751 0 4.143929 0 0 0.226048 0 4.152305 0 0.301569 0 0.136121 0.187159 0 4.137453 0
94
+ C C45 1 0.03160890 0.36454435 0.43084046 1 0 0.227167 0 3.833047 0 0 0.202948 0 4.143755 0 0 0.226248 0 4.152131 0 0.301904 0 0.136244 0.187355 0 4.137278 0
95
+ C C46 1 0.03161110 0.86455342 0.06916290 1 0 0.227296 0 3.832797 0 0 0.203053 0 4.143566 0 0 0.226352 0 4.151941 0 0.301515 0 0.136294 0.187464 0 4.137084 0
96
+ C C47 1 0.96840191 0.63545808 0.56915887 1 0 0.227045 0 3.832946 0 0 0.20285 0 4.143709 0 0 0.226148 0 4.152085 0 0.301923 0 0.136202 0.18726 0 4.137227 0
97
+ C C48 1 0.75746197 0.97046159 0.88163603 1 0 -0.156149 0 3.571154 0 0 -0.189843 0 3.82581 0 0 -0.189922 0 3.835281 0 -0.118618 0 -0.145325 -0.189688 0 3.819244 0
98
+ C C49 1 0.24255221 0.52954992 0.38163267 1 0 -0.15631 0 3.570913 0 0 -0.190075 0 3.825583 0 0 -0.190158 0 3.835101 0 -0.118213 0 -0.145403 -0.18991 0 3.818963 0
99
+ C C50 1 0.24255536 0.02955242 0.11835725 1 0 -0.156101 0 3.571228 0 0 -0.189882 0 3.826019 0 0 -0.190027 0 3.835597 0 -0.118743 0 -0.145351 -0.189715 0 3.819411 0
100
+ C C51 1 0.75745732 0.47045665 0.61835322 1 0 -0.156371 0 3.571084 0 0 -0.190061 0 3.82575 0 0 -0.190213 0 3.835357 0 -0.127824 0 -0.145386 -0.189897 0 3.819154 0
101
+ C C52 1 0.71661073 0.02651549 0.96781164 1 0 0.05596 0 3.619769 0 0 -0.003103 0 3.876264 0 0 0.001486 0 3.886978 0 0.291199 0 -0.0609 -0.005921 0 3.868988 0
102
+ C C53 1 0.28340259 0.47348697 0.46780963 1 0 0.056249 0 3.619776 0 0 -0.00281 0 3.876144 0 0 0.00174 0 3.886838 0 0.291544 0 -0.060789 -0.005622 0 3.868873 0
103
+ C C54 1 0.28341181 0.97348694 0.03218634 1 0 0.056177 0 3.619755 0 0 -0.002873 0 3.876191 0 0 0.001694 0 3.886894 0 0.291898 0 -0.060903 -0.005686 0 3.868919 0
104
+ C C55 1 0.71661025 0.52651877 0.53218029 1 0 0.056325 0 3.619815 0 0 -0.002781 0 3.876379 0 0 0.001785 0 3.88708 0 0.300347 0 -0.060856 -0.005598 0 3.869111 0
105
+ C C56 1 0.87992905 0.13630477 0.65301094 1 0 0.225158 0 3.851202 0 0 0.200765 0 4.162795 0 0 0.224234 0 4.170945 0 0.301703 0 0.13146 0.18532 0 4.156119 0
106
+ C C57 1 0.12004949 0.36369933 0.15300892 1 0 0.225344 0 3.850909 0 0 0.200878 0 4.16266 0 0 0.224351 0 4.170803 0 0.301182 0 0.131454 0.185432 0 4.155986 0
107
+ C C58 1 0.12005476 0.86369766 0.34699511 1 0 0.225357 0 3.850884 0 0 0.20086 0 4.16263 0 0 0.224332 0 4.170775 0 0.301618 0 0.131506 0.185412 0 4.155956 0
108
+ C C59 1 0.87992953 0.63630723 0.84698906 1 0 0.225301 0 3.851118 0 0 0.200901 0 4.162712 0 0 0.224372 0 4.170855 0 0.30177 0 0.13152 0.185456 0 4.156036 0
109
+ C C60 1 0.81865443 0.93445496 0.60266892 1 0 -0.162764 0 3.598508 0 0 -0.200243 0 3.856626 0 0 -0.200544 0 3.866395 0 -0.120082 0 -0.153722 -0.20019 0 3.850465 0
110
+ C C61 1 0.18132825 0.56553918 0.10266221 1 0 -0.162609 0 3.598629 0 0 -0.200165 0 3.856913 0 0 -0.200525 0 3.86669 0 -0.119937 0 -0.153688 -0.200088 0 3.850739 0
111
+ C C62 1 0.18132446 0.06553755 0.39734586 1 0 -0.162443 0 3.598476 0 0 -0.200067 0 3.856743 0 0 -0.200424 0 3.866507 0 -0.119988 0 -0.153607 -0.199969 0 3.85054 0
112
+ C C63 1 0.81867434 0.43446325 0.89734519 1 0 -0.162654 0 3.598568 0 0 -0.200198 0 3.856859 0 0 -0.200522 0 3.866641 0 -0.119901 0 -0.153681 -0.200123 0 3.850687 0
113
+ C C64 1 0.68545835 0.99917809 0.58410471 1 0 0.057987 0 3.618109 0 0 0.00072 0 3.875353 0 0 0.005011 0 3.886715 0 0.261152 0 -0.061885 -0.001929 0 3.86779 0
114
+ C C65 1 0.31452848 0.50080944 0.08409799 1 0 0.058063 0 3.618356 0 0 0.00109 0 3.875275 0 0 0.005366 0 3.886648 0 0.261416 0 -0.06171 -0.001571 0 3.867717 0
115
+ C C66 1 0.31452982 0.00080946 0.41590335 1 0 0.05784 0 3.618568 0 0 0.00078 0 3.875589 0 0 0.005063 0 3.886967 0 0.261005 0 -0.061767 -0.001884 0 3.868024 0
116
+ C C67 1 0.68547069 0.49918886 0.91589999 1 0 0.057761 0 3.618534 0 0 0.000679 0 3.875584 0 0 0.004969 0 3.886954 0 0.260743 0 -0.061854 -0.001983 0 3.868027 0
117
+ S S68 1 0.97207849 0.01709546 0.86732113 1 0 0.038581 0 2.495094 0 0 0.046634 0 2.854571 0 0 0.040533 0 2.855757 0 0.135993 0 0.046563 0.050955 0 2.853668 0
118
+ S S69 1 0.02792192 0.48290700 0.36731777 1 0 0.038361 0 2.494931 0 0 0.046459 0 2.854319 0 0 0.040353 0 2.855496 0 0.135656 0 0.046459 0.050784 0 2.853414 0
119
+ S S70 1 0.02793681 0.98291524 0.13268156 1 0 0.038421 0 2.495158 0 0 0.046518 0 2.854577 0 0 0.040433 0 2.855777 0 0.135972 0 0.046517 0.050841 0 2.853671 0
120
+ S S71 1 0.97208462 0.51709709 0.63267954 1 0 0.038468 0 2.494846 0 0 0.046563 0 2.854241 0 0 0.040479 0 2.855438 0 0.13547 0 0.046503 0.050886 0 2.853337 0
121
+ S S72 1 0.12518340 0.24104546 0.93592297 1 0 -0.262759 0 2.0688 0 0 -0.254614 0 2.402623 0 0 -0.26934 0 2.402191 0 -0.117726 0 -0.122049 -0.24405 0 2.402801 0
122
+ S S73 1 0.87482544 0.25895782 0.43593842 1 0 -0.262735 0 2.068637 0 0 -0.254631 0 2.402455 0 0 -0.26936 0 2.40202 0 -0.117645 0 -0.122032 -0.244066 0 2.402634 0
123
+ S S74 1 0.87482539 0.75896276 0.06407031 1 0 -0.262844 0 2.068526 0 0 -0.254705 0 2.402346 0 0 -0.269432 0 2.401906 0 -0.117643 0 -0.122066 -0.244132 0 2.402528 0
124
+ S S75 1 0.12519849 0.74104544 0.56407098 1 0 -0.262793 0 2.068743 0 0 -0.254669 0 2.402566 0 0 -0.269399 0 2.402137 0 -0.117901 0 -0.122066 -0.2441 0 2.402742 0
125
+ S S76 1 0.99549753 0.04061039 0.61927444 1 0 0.029038 0 2.496643 0 0 0.035524 0 2.856301 0 0 0.030048 0 2.856034 0 0.142378 0 0.044179 0.038739 0 2.857028 0
126
+ S S77 1 0.00449112 0.45938297 0.11927176 1 0 0.028915 0 2.497209 0 0 0.035519 0 2.8568 0 0 0.030047 0 2.856554 0 0.14244 0 0.044187 0.038731 0 2.857519 0
127
+ S S78 1 0.00448733 0.95937798 0.38073765 1 0 0.028933 0 2.497009 0 0 0.035455 0 2.856787 0 0 0.02998 0 2.856543 0 0.142497 0 0.044172 0.038663 0 2.857498 0
128
+ S S79 1 0.99549973 0.54061946 0.88073362 1 0 0.029014 0 2.4969 0 0 0.035511 0 2.856615 0 0 0.030039 0 2.856357 0 0.142487 0 0.044174 0.038727 0 2.857334 0
129
+ S S80 1 0.95916777 0.25963582 0.69834637 1 0 -0.294513 0 2.179407 0 0 -0.288451 0 2.53692 0 0 -0.303979 0 2.53626 0 -0.135865 0 -0.129623 -0.277489 0 2.537401 0
130
+ S S81 1 0.04082261 0.24036416 0.19835242 1 0 -0.294581 0 2.179202 0 0 -0.288474 0 2.536682 0 0 -0.304002 0 2.536023 0 -0.13562 0 -0.129614 -0.277517 0 2.537173 0
131
+ S S82 1 0.04081540 0.74036413 0.30164086 1 0 -0.294652 0 2.179102 0 0 -0.288556 0 2.536584 0 0 -0.304082 0 2.535928 0 -0.136041 0 -0.129683 -0.277589 0 2.537078 0
132
+ S S83 1 0.95916706 0.75962918 0.80164624 1 0 -0.294616 0 2.17952 0 0 -0.288553 0 2.537019 0 0 -0.304079 0 2.536354 0 -0.135995 0 -0.129664 -0.27759 0 2.537512 0
133
+ Br Br84 1 0.32130174 0.42653151 0.76697710 1 0 -0.321662 0 1.189411 0 0 -0.290784 0 1.484477 0 0 -0.295639 0 1.471212 0 -0.458085 0 -0.141582 -0.282455 0 1.492453 0
134
+ Br Br85 1 0.67868381 0.07345441 0.26695022 1 0 -0.321686 0 1.189331 0 0 -0.290824 0 1.484422 0 0 -0.295662 0 1.471116 0 -0.458059 0 -0.141596 -0.282471 0 1.492363 0
135
+ Br Br86 1 0.67869573 0.57346927 0.23302626 1 0 -0.321682 0 1.189358 0 0 -0.290828 0 1.484405 0 0 -0.295684 0 1.471141 0 -0.45804 0 -0.1416 -0.282486 0 1.492385 0
136
+ Br Br87 1 0.32130584 0.92652983 0.73302357 1 0 -0.321667 0 1.189385 0 0 -0.290801 0 1.484478 0 0 -0.295658 0 1.471216 0 -0.458128 0 -0.141589 -0.282457 0 1.492434 0
137
+ Br Br88 1 0.53541077 0.20098821 0.83612321 1 0 -0.391138 0 1.061282 0 0 -0.359016 0 1.347781 0 0 -0.371289 0 1.335482 0 -0.538519 0 -0.19737 -0.352063 0 1.356211 0
138
+ Br Br89 1 0.46457436 0.29899605 0.33612791 1 0 -0.39113 0 1.061175 0 0 -0.359006 0 1.347635 0 0 -0.371283 0 1.335345 0 -0.538345 0 -0.197375 -0.352056 0 1.356067 0
139
+ Br Br90 1 0.46455500 0.79900347 0.16387612 1 0 -0.391062 0 1.061141 0 0 -0.358956 0 1.347635 0 0 -0.37123 0 1.335338 0 -0.5384 0 -0.197341 -0.351997 0 1.356079 0
140
+ Br Br91 1 0.53542868 0.70094933 0.66389494 1 0 -0.391132 0 1.061207 0 0 -0.359019 0 1.347704 0 0 -0.371296 0 1.335406 0 -0.538187 0 -0.19735 -0.352062 0 1.35614 0
141
+ Br Br92 1 0.39007926 0.21907255 0.59415887 1 0 -0.429111 0 0.991532 0 0 -0.388428 0 1.258581 0 0 -0.401434 0 1.244602 0 -0.569494 0 -0.20752 -0.37913 0 1.268413 0
142
+ Br Br93 1 0.60992507 0.28091336 0.09416761 1 0 -0.429107 0 0.991573 0 0 -0.388429 0 1.25862 0 0 -0.401434 0 1.244639 0 -0.56949 0 -0.207518 -0.379134 0 1.268453 0
143
+ Br Br94 1 0.60988774 0.78088771 0.40583575 1 0 -0.429238 0 0.991478 0 0 -0.388563 0 1.258492 0 0 -0.401567 0 1.244509 0 -0.569441 0 -0.207574 -0.379258 0 1.268332 0
144
+ Br Br95 1 0.39012153 0.71912297 0.90583911 1 0 -0.429171 0 0.991574 0 0 -0.388462 0 1.25856 0 0 -0.401464 0 1.244582 0 -0.569505 0 -0.207538 -0.37916 0 1.268397 0
145
+ N N96 1 0.83145789 0.12986711 0.97452360 1 0 -0.314824 0 3.381354 0 0 -0.250256 0 3.622138 0 0 -0.268523 0 3.63316 0 -1.204212 0 -0.399483 -0.238123 0 3.61454 0
146
+ N N97 1 0.16855992 0.37014362 0.47452561 1 0 -0.315064 0 3.381884 0 0 -0.250369 0 3.622525 0 0 -0.26863 0 3.633552 0 -1.204009 0 -0.399574 -0.23824 0 3.614926 0
147
+ N N98 1 0.16855571 0.87014607 0.02547237 1 0 -0.315135 0 3.381733 0 0 -0.250439 0 3.62242 0 0 -0.268705 0 3.633451 0 -1.204143 0 -0.399598 -0.238315 0 3.614823 0
148
+ N N99 1 0.83145826 0.62986460 0.52546901 1 0 -0.314953 0 3.381337 0 0 -0.250369 0 3.622131 0 0 -0.268632 0 3.633158 0 -1.203575 0 -0.399503 -0.238244 0 3.614533 0
149
+ N N100 1 0.72549882 0.10044615 0.63732328 1 0 -0.321377 0 3.354067 0 0 -0.256168 0 3.592524 0 0 -0.274483 0 3.602727 0 -1.186809 0 -0.400544 -0.243953 0 3.585296 0
150
+ N N101 1 0.27448366 0.39955052 0.13732395 1 0 -0.321314 0 3.354188 0 0 -0.256123 0 3.592588 0 0 -0.274452 0 3.602801 0 -1.186143 0 -0.400456 -0.243903 0 3.585362 0
151
+ N N102 1 0.27449246 0.89955793 0.36268008 1 0 -0.321259 0 3.354407 0 0 -0.255984 0 3.592713 0 0 -0.27431 0 3.602929 0 -1.186385 0 -0.400479 -0.24377 0 3.58549 0
152
+ N N103 1 0.72549962 0.60044530 0.86267941 1 0 -0.321307 0 3.354097 0 0 -0.256013 0 3.592525 0 0 -0.274331 0 3.602731 0 -1.18677 0 -0.400534 -0.243796 0 3.5853 0
qmof_database/relaxed_structures/qmof-049a1ce.cif ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH15(C11O6)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.22187491
5
+ _cell_length_b 16.13765004
6
+ _cell_length_c 16.13871650
7
+ _cell_angle_alpha 119.69510821
8
+ _cell_angle_beta 90.31813609
9
+ _cell_angle_gamma 90.32111175
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH15(C11O6)3
12
+ _chemical_formula_sum 'Al1 H15 C33 O18'
13
+ _cell_volume 955.09064726
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.99998083 0.50175185 0.49817942 1 2.517157 0 0.467513 1.641409 0 2.459656 0
35
+ H H1 1 0.49982758 0.92076470 0.07917715 1 0.06387 0 0.109528 0.112729 0 1.016726 0
36
+ H H2 1 0.44420714 0.65550782 0.08101128 1 0.085042 0 0.107942 0.110347 0 1.014048 0
37
+ H H3 1 0.55580179 0.91885340 0.34437073 1 0.086856 0 0.107781 0.11032 0 1.013852 0
38
+ H H4 1 0.68732751 0.05502864 0.15130078 1 0.106273 0 0.117648 0.123757 0 0.991936 0
39
+ H H5 1 0.38331453 0.05511609 0.40690756 1 0.117857 0 0.11594 0.120226 0 0.996518 0
40
+ H H6 1 0.31278105 0.84866704 0.94484201 1 0.105702 0 0.117666 0.123892 0 0.991842 0
41
+ H H7 1 0.61659283 0.59303677 0.94476894 1 0.116868 0 0.115962 0.120423 0 0.996484 0
42
+ H H8 1 0.73536113 0.60408757 0.16106936 1 0.085047 0 0.112551 0.118514 0 0.986761 0
43
+ H H9 1 0.26466026 0.83877516 0.39573142 1 0.085626 0 0.112743 0.118986 0 0.986906 0
44
+ H H10 1 0.06536154 0.31901369 0.51500876 1 0.624831 0 0.315116 0.343637 0 0.950304 0
45
+ H H11 1 0.02897256 0.31646559 0.31058165 1 0.627427 0 0.30597 0.335565 0 0.989918 0
46
+ H H12 1 0.97124811 0.68935864 0.68340874 1 0.626727 0 0.306134 0.335659 0 0.989314 0
47
+ H H13 1 0.93460942 0.48488118 0.68089919 1 0.624019 0 0.315255 0.343505 0 0.950592 0
48
+ H H14 1 0.34919233 0.42851114 0.19554125 1 0.667015 0 0.318378 0.384447 0 0.952885 0
49
+ H H15 1 0.65070123 0.80436770 0.57127986 1 0.66717 0 0.318594 0.384629 0 0.952653 0
50
+ C C16 1 0.47938776 0.57498052 0.65018806 1 1.567375 0 0.278047 0.660832 0 4.056697 0
51
+ C C17 1 0.49999643 0.57368267 0.42621461 1 1.56007 0 0.285618 0.685444 0 4.010322 0
52
+ C C18 1 0.52059200 0.34972743 0.42493116 1 1.568107 0 0.277962 0.660805 0 4.0556 0
53
+ C C19 1 0.48144835 0.78184536 0.06723415 1 -0.058661 0 -0.005048 0.077812 0 4.017431 0
54
+ C C20 1 0.49989356 0.88173419 0.11816872 1 0.106908 0 -0.079382 -0.165538 0 3.908162 0
55
+ C C21 1 0.51837798 0.93264384 0.21806406 1 -0.059992 0 -0.005273 0.07733 0 4.017662 0
56
+ C C22 1 0.52419425 0.88126428 0.26715464 1 -0.089599 0 -0.080869 -0.168754 0 3.913928 0
57
+ C C23 1 0.50002450 0.78147690 0.21838841 1 0.031776 0 -0.004927 0.076107 0 4.022584 0
58
+ C C24 1 0.47582185 0.73272881 0.11859837 1 -0.089832 0 -0.08136 -0.169082 0 3.913611 0
59
+ C C25 1 0.61998549 0.19022751 0.27380484 1 -0.210946 0 -0.012449 -0.06402 0 3.988495 0
60
+ C C26 1 0.61631074 0.09048881 0.22577684 1 0.08912 0 -0.069122 -0.11998 0 3.907855 0
61
+ C C27 1 0.52941689 0.03829121 0.27034135 1 0.010396 0 -0.0006 0.076105 0 3.999376 0
62
+ C C28 1 0.45008092 0.09040750 0.36688827 1 0.069103 0 -0.070623 -0.119836 0 3.926194 0
63
+ C C29 1 0.44988039 0.18992810 0.41675196 1 -0.148619 0 -0.015318 -0.071162 0 4.015576 0
64
+ C C30 1 0.53049693 0.24192156 0.37056191 1 0.035196 0 -0.021001 -0.125519 0 3.957378 0
65
+ C C31 1 0.38367321 0.77417233 0.90940644 1 0.085575 0 -0.068768 -0.119859 0 3.909285 0
66
+ C C32 1 0.38002980 0.72614448 0.80967095 1 -0.206708 0 -0.012975 -0.064582 0 3.989725 0
67
+ C C33 1 0.46948142 0.62937518 0.75797283 1 0.033895 0 -0.020892 -0.125388 0 3.957708 0
68
+ C C34 1 0.55008615 0.58317888 0.80995761 1 -0.147543 0 -0.015349 -0.070824 0 4.014204 0
69
+ C C35 1 0.54978238 0.63305103 0.90947722 1 0.072315 0 -0.070676 -0.120518 0 3.925978 0
70
+ C C36 1 0.47044078 0.72960183 0.96160542 1 0.007412 0 -0.000396 0.076415 0 4.00011 0
71
+ C C37 1 0.62829509 0.63699961 0.23148044 1 -0.075429 0 -0.076529 -0.146645 0 3.926591 0
72
+ C C38 1 0.62462805 0.58610160 0.28036332 1 0.007038 0 0.006729 -0.019796 0 3.955372 0
73
+ C C39 1 0.49992571 0.62677739 0.37305841 1 0.044148 0 -0.004876 -0.09563 0 3.914909 0
74
+ C C40 1 0.37528307 0.71947944 0.41370919 1 0.03335 0 0.007128 -0.01936 0 3.956058 0
75
+ C C41 1 0.37166758 0.76836886 0.36282126 1 -0.073901 0 -0.076915 -0.14747 0 3.92659 0
76
+ C C42 1 0.50002318 0.72855326 0.27127141 1 0.088967 0 0.004785 0.092062 0 4.001289 0
77
+ C C43 1 0.38608058 0.23518777 0.52173253 1 1.56335 0 0.229253 0.560957 0 4.133518 0
78
+ C C44 1 0.71734556 0.23272615 0.21290643 1 1.567187 0 0.227443 0.562315 0 4.13209 0
79
+ C C45 1 0.28280134 0.78703591 0.76715989 1 1.567778 0 0.227204 0.562131 0 4.1325 0
80
+ C C46 1 0.61383789 0.47819220 0.76472547 1 1.563233 0 0.22937 0.561118 0 4.132775 0
81
+ C C47 1 0.76436038 0.48798399 0.22712718 1 1.598843 0 0.252418 0.614628 0 4.104365 0
82
+ C C48 1 0.23557143 0.77274235 0.51181737 1 1.57688 0 0.252061 0.615154 0 4.105144 0
83
+ O O49 1 0.28055209 0.39046589 0.41306550 1 -1.24312 0 -0.222648 -0.576718 0 2.388212 0
84
+ O O50 1 0.24469621 0.51939007 0.60613448 1 -1.266744 0 -0.232413 -0.607309 0 2.422409 0
85
+ O O51 1 0.26743233 0.58589837 0.48185143 1 -1.272851 0 -0.237123 -0.619337 0 2.391176 0
86
+ O O52 1 0.75530845 0.39378359 0.48051341 1 -1.26527 0 -0.232535 -0.607206 0 2.421743 0
87
+ O O53 1 0.73261902 0.51807793 0.41402733 1 -1.273033 0 -0.237224 -0.619398 0 2.391705 0
88
+ O O54 1 0.71942448 0.58683616 0.60944355 1 -1.243097 0 -0.222885 -0.576597 0 2.388062 0
89
+ O O55 1 0.20371408 0.31389914 0.56140895 1 -1.114088 0 -0.324651 -0.440633 0 2.346438 0
90
+ O O56 1 0.50352248 0.20361723 0.56901771 1 -1.071227 0 -0.250778 -0.396627 0 2.038578 0
91
+ O O57 1 0.92879573 0.30578879 0.25069464 1 -1.126012 0 -0.331208 -0.454574 0 2.332311 0
92
+ O O58 1 0.61394342 0.20062264 0.13239904 1 -1.07546 0 -0.25653 -0.405231 0 2.049373 0
93
+ O O59 1 0.07142620 0.74924612 0.69408347 1 -1.126053 0 -0.331216 -0.4546 0 2.331913 0
94
+ O O60 1 0.38617272 0.86755229 0.79927485 1 -1.075804 0 -0.256416 -0.405082 0 2.048986 0
95
+ O O61 1 0.79627012 0.43849253 0.68604164 1 -1.113174 0 -0.324777 -0.440457 0 2.346503 0
96
+ O O62 1 0.49645594 0.43093369 0.79634043 1 -1.071582 0 -0.250875 -0.396776 0 2.038185 0
97
+ O O63 1 0.58483212 0.41184972 0.18912551 1 -1.135239 0 -0.294284 -0.422724 0 2.312338 0
98
+ O O64 1 0.05451990 0.48466390 0.21653594 1 -1.141541 0 -0.274708 -0.503196 0 2.292574 0
99
+ O O65 1 0.41508991 0.81079862 0.58794851 1 -1.138237 0 -0.294515 -0.423324 0 2.312585 0
100
+ O O66 1 0.94541085 0.78333812 0.51512439 1 -1.141748 0 -0.274605 -0.503502 0 2.292778 0
qmof_database/relaxed_structures/qmof-129e0cb.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH4C11(NF)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.20775653
5
+ _cell_length_b 13.18195574
6
+ _cell_length_c 14.74647653
7
+ _cell_angle_alpha 100.64756185
8
+ _cell_angle_beta 118.54341522
9
+ _cell_angle_gamma 104.88752964
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH4C11(NF)4
12
+ _chemical_formula_sum 'Zn4 H16 C44 N16 F16'
13
+ _cell_volume 2031.62407647
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
+ C C0 1 0.57095659 0.80356968 0.10203069 1 1.050935 0 0.208299 0.353011 0 4.055343 0
35
+ C C1 1 0.52446345 0.14308759 0.14990005 1 0.06623 0 -0.050657 -0.188472 0 4.170992 0
36
+ C C2 1 0.99389780 0.37443059 0.85012221 1 0.062549 0 -0.04848 -0.186334 0 4.168811 0
37
+ C C3 1 0.97512765 0.78564404 0.32280909 1 0.020049 0 -0.036569 -0.040717 0 4.084286 0
38
+ C C4 1 0.46240176 0.65302766 0.67703560 1 0.024142 0 -0.037102 -0.042313 0 4.086619 0
39
+ C C5 1 0.10636887 0.88625453 0.52891108 1 -0.039266 0 -0.0238 -0.067458 0 3.934063 0
40
+ C C6 1 0.35708984 0.57871587 0.47088117 1 -0.049235 0 -0.024311 -0.071174 0 3.934736 0
41
+ C C7 1 0.70287646 0.46940873 0.89818908 1 1.072349 0 0.209075 0.351028 0 4.058616 0
42
+ C C8 1 0.07937520 0.87941274 0.42306401 1 0.034172 0 -0.000116 0.094848 0 4.051614 0
43
+ C C9 1 0.45590903 0.65719047 0.57665495 1 0.029186 0 -2.6e-05 0.098204 0 4.049317 0
44
+ C C10 1 0.15260706 0.97743525 0.42191330 1 0.029285 0 -0.095799 -0.254243 0 3.95299 0
45
+ C C11 1 0.55518143 0.73109016 0.57772824 1 0.035486 0 -0.096402 -0.257271 0 3.954193 0
46
+ C C12 1 0.23653976 0.07436547 0.51697313 1 0.446329 0 0.104639 0.250514 0 4.031976 0
47
+ C C13 1 0.55731745 0.71968420 0.48266840 1 0.452651 0 0.105105 0.25213 0 4.032695 0
48
+ C C14 1 0.25546035 0.08620939 0.62162652 1 0.076953 0 -0.014334 -0.026247 0 4.045126 0
49
+ C C15 1 0.46468047 0.63422203 0.37810425 1 0.080611 0 -0.014008 -0.025374 0 4.045022 0
50
+ C C16 1 0.18973624 0.98435404 0.62210190 1 -0.045705 0 -0.016497 -0.02903 0 3.944491 0
51
+ C C17 1 0.36220564 0.56863670 0.37764648 1 -0.04151 0 -0.015718 -0.027421 0 3.94193 0
52
+ C C18 1 0.16714704 0.93269794 0.69765554 1 0.516277 0 0.025207 0.115956 0 3.865538 0
53
+ C C19 1 0.23505208 0.47110711 0.30224868 1 0.508647 0 0.025195 0.113792 0 3.86957 0
54
+ C C20 1 0.37932392 0.52989381 0.17603716 1 0.444016 0 0.016565 -0.015722 0 3.960713 0
55
+ C C21 1 0.35384574 0.20263885 0.82409233 1 0.488019 0 0.017706 -0.014658 0 3.959016 0
56
+ C C22 1 0.06911354 0.82242638 0.59095093 1 0.533258 0 0.025295 0.11713 0 3.881903 0
57
+ C C23 1 0.47726755 0.60220189 0.28529326 1 0.014249 0 -0.03992 -0.132925 0 4.084155 0
58
+ C C24 1 0.23139013 0.47987398 0.40905281 1 0.543049 0 0.024138 0.117276 0 3.882973 0
59
+ C C25 1 0.84034627 0.35776386 0.90616985 1 0.468402 0 0.069033 0.121194 0 4.096506 0
60
+ C C26 1 0.45175138 0.93341434 0.09426092 1 0.487892 0 0.069246 0.123249 0 4.096104 0
61
+ C C27 1 0.88145133 0.37905445 0.84049476 1 0.55527 0 0.072536 0.128315 0 4.121387 0
62
+ C C28 1 0.53866152 0.04008788 0.15958510 1 0.551766 0 0.072558 0.127819 0 4.120792 0
63
+ C C29 1 0.31676848 0.19147554 0.71465028 1 0.056147 0 -0.041865 -0.134047 0 4.082994 0
64
+ C C30 1 0.06235169 0.43398293 0.81365644 1 1.054854 0 0.204169 0.343379 0 4.091034 0
65
+ C C31 1 0.62016849 0.24788681 0.18592840 1 1.047568 0 0.203969 0.342154 0 4.093394 0
66
+ C C32 1 0.90990680 0.67787764 0.31410146 1 0.4239 0 0.012067 -0.03862 0 3.98542 0
67
+ C C33 1 0.36376192 0.59637875 0.68599788 1 0.4318 0 0.013739 -0.037467 0 3.987677 0
68
+ C C34 1 0.07214982 0.32310574 0.90857451 1 0.475377 0 0.019343 -0.015353 0 3.977178 0
69
+ C C35 1 0.41505405 0.16332431 0.09188516 1 0.487061 0 0.018537 -0.017458 0 3.978696 0
70
+ C C36 1 0.90367379 0.78613768 0.21540857 1 0.420861 0 0.013952 -0.037688 0 3.981894 0
71
+ C C37 1 0.57001979 0.68866029 0.78432754 1 0.421198 0 0.01374 -0.036058 0 3.981849 0
72
+ C C38 1 0.58469509 0.60579247 0.28533237 1 1.055406 0 0.20894 0.342765 0 4.06415 0
73
+ C C39 1 0.32089134 0.29919743 0.71463906 1 1.047458 0 0.209724 0.344244 0 4.063258 0
74
+ C C40 1 0.36524948 0.72075452 0.00555468 1 0.556661 0 0.014433 -0.018688 0 3.963743 0
75
+ C C41 1 0.71607878 0.35948935 0.99459562 1 0.46198 0 0.014185 -0.018574 0 3.960761 0
76
+ C C42 1 0.46476239 0.82777431 0.07629134 1 -0.000564 0 -0.051594 -0.190636 0 4.167371 0
77
+ C C43 1 0.75267104 0.38871447 0.92399212 1 0.09213 0 -0.050533 -0.187243 0 4.163829 0
78
+ F F44 1 0.69244813 0.87425968 0.16322781 1 -0.626606 0 -0.079989 -0.130233 0 1.391302 0
79
+ F F45 1 0.23361157 0.36824309 0.25348449 1 -0.622722 0 -0.152893 -0.193248 0 1.261415 0
80
+ F F46 1 0.11344680 0.98081541 0.74633328 1 -0.62878 0 -0.153256 -0.193981 0 1.258958 0
81
+ F F47 1 0.94545957 0.79602798 0.56211533 1 -0.613094 0 -0.144602 -0.181215 0 1.299797 0
82
+ F F48 1 0.23343967 0.38477520 0.43802499 1 -0.609769 0 -0.143868 -0.180427 0 1.301668 0
83
+ F F49 1 0.90343439 0.31037557 0.97947112 1 -0.629342 0 -0.104255 -0.134324 0 1.340266 0
84
+ F F50 1 0.33137585 0.92363271 0.02148069 1 -0.625148 0 -0.104491 -0.135099 0 1.34028 0
85
+ F F51 1 0.71252013 0.53007181 0.83698469 1 -0.634636 0 -0.081112 -0.130173 0 1.391201 0
86
+ F F52 1 0.81790585 0.42038654 0.76260218 1 -0.617158 0 -0.104289 -0.123175 0 1.367164 0
87
+ F F53 1 0.65761360 0.05401741 0.23695866 1 -0.610824 0 -0.103192 -0.121604 0 1.368803 0
88
+ F F54 1 0.03441969 0.50077199 0.75486680 1 -0.633166 0 -0.090749 -0.140527 0 1.337281 0
89
+ F F55 1 0.74532138 0.27834229 0.24412364 1 -0.643165 0 -0.090714 -0.140518 0 1.338568 0
90
+ F F56 1 0.70534398 0.65765281 0.36969383 1 -0.62934 0 -0.0759 -0.123655 0 1.42784 0
91
+ F F57 1 0.28870428 0.33575246 0.63016743 1 -0.625045 0 -0.076152 -0.123212 0 1.426507 0
92
+ F F58 1 0.30161549 0.16385904 0.50554942 1 -0.624616 0 -0.100759 -0.138668 0 1.347376 0
93
+ F F59 1 0.65837553 0.79554839 0.49397946 1 -0.625742 0 -0.101231 -0.139197 0 1.348172 0
94
+ H H60 1 0.05783913 0.26833481 0.95169039 1 0.120648 0 0.123909 0.119349 0 0.99004 0
95
+ H H61 1 0.15982845 0.48535909 0.23600752 1 0.082449 0 0.100558 0.06135 0 0.966871 0
96
+ H H62 1 0.24698540 0.92312013 0.76397822 1 0.081366 0 0.100351 0.060081 0 0.966161 0
97
+ H H63 1 0.08713194 0.74569582 0.59450900 1 0.061588 0 0.09701 0.053541 0 0.97071 0
98
+ H H64 1 0.15151647 0.49480997 0.40562413 1 0.044651 0 0.097069 0.053317 0 0.970029 0
99
+ H H65 1 0.27838175 0.50046714 0.13721605 1 0.150854 0 0.118983 0.10798 0 1.004987 0
100
+ H H66 1 0.36316211 0.14039407 0.86314036 1 0.101347 0 0.119149 0.107848 0 1.005125 0
101
+ H H67 1 0.31750226 0.10607083 0.04917177 1 0.131356 0 0.124732 0.120015 0 0.990995 0
102
+ H H68 1 0.92940991 0.64088210 0.37740574 1 0.091607 0 0.121377 0.109947 0 0.997725 0
103
+ H H69 1 0.26379535 0.55266155 0.62282278 1 0.091129 0 0.120812 0.109174 0 0.998149 0
104
+ H H70 1 0.91646450 0.85397628 0.18466365 1 0.122447 0 0.123294 0.113421 0 0.987128 0
105
+ H H71 1 0.66828848 0.73208118 0.81490208 1 0.108805 0 0.122808 0.112425 0 0.986849 0
106
+ H H72 1 0.26481545 0.69883518 0.96383740 1 0.076973 0 0.121098 0.115076 0 0.991151 0
107
+ H H73 1 0.73556207 0.30035199 0.03619940 1 0.097629 0 0.121111 0.114789 0 0.99109 0
108
+ H H74 1 0.14306270 0.98140217 0.34513271 1 0.08231 0 0.11271 0.137843 0 0.979477 0
109
+ H H75 1 0.63583065 0.79791483 0.65450683 1 0.092125 0 0.112807 0.138293 0 0.979627 0
110
+ N N76 1 0.53921684 0.69452639 0.05232387 1 -0.765865 0 -0.285685 -0.297267 0 3.562298 0
111
+ N N77 1 0.57472346 0.32298710 0.15343879 1 -0.83071 0 -0.276472 -0.289729 0 3.510284 0
112
+ N N78 1 0.16985560 0.42114263 0.84643549 1 -0.799038 0 -0.275901 -0.28884 0 3.511099 0
113
+ N N79 1 0.80866881 0.61940483 0.21047565 1 -0.799393 0 -0.273854 -0.185515 0 3.556051 0
114
+ N N80 1 0.40887112 0.59841449 0.78966388 1 -0.796647 0 -0.274987 -0.184442 0 3.557319 0
115
+ N N81 1 0.17564618 0.35080381 0.90583777 1 -0.784667 0 -0.271705 -0.159746 0 3.539603 0
116
+ N N82 1 0.44541516 0.26972311 0.09460856 1 -0.771908 0 -0.270816 -0.155445 0 3.536552 0
117
+ N N83 1 0.64336264 0.48712108 0.94774539 1 -0.809073 0 -0.28586 -0.29761 0 3.560996 0
118
+ N N84 1 0.80410542 0.68712807 0.14877826 1 -0.817513 0 -0.274054 -0.188576 0 3.54476 0
119
+ N N85 1 0.53785998 0.65541913 0.85114100 1 -0.80486 0 -0.273746 -0.189689 0 3.545644 0
120
+ N N86 1 0.55456088 0.54177900 0.18717103 1 -0.800252 0 -0.288445 -0.299132 0 3.586589 0
121
+ N N87 1 0.35529201 0.36725186 0.81288306 1 -0.795828 0 -0.287328 -0.29911 0 3.584896 0
122
+ N N88 1 0.41067478 0.64304824 0.99152119 1 -0.812843 0 -0.278335 -0.175706 0 3.603953 0
123
+ N N89 1 0.65240750 0.41896111 0.00853529 1 -0.781494 0 -0.277855 -0.174535 0 3.598822 0
124
+ N N90 1 0.42619165 0.49450205 0.11919073 1 -0.807648 0 -0.291156 -0.18645 0 3.652059 0
125
+ N N91 1 0.37576053 0.30657074 0.88098907 1 -0.823023 0 -0.292359 -0.188593 0 3.650619 0
126
+ Zn Zn92 1 0.63893864 0.63883588 0.99994012 1 1.204313 0 0.748755 0.663757 0 2.361937 0
127
+ Zn Zn93 1 0.34518004 0.34498015 0.00009262 1 1.196303 0 0.760913 0.627378 0 2.484162 0
128
+ Zn Zn94 1 0.32742075 0.50783128 0.85226983 1 1.206961 0 0.752591 0.669005 0 2.380454 0
129
+ Zn Zn95 1 0.65588028 0.47499395 0.14768495 1 1.20716 0 0.752314 0.669229 0 2.376445 0
qmof_database/relaxed_structures/qmof-1722ad7.cif ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH3C2Br2N3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.39786366
5
+ _cell_length_b 7.55900580
6
+ _cell_length_c 8.03910277
7
+ _cell_angle_alpha 117.98749674
8
+ _cell_angle_beta 117.39935166
9
+ _cell_angle_gamma 90.04039078
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH3C2Br2N3
12
+ _chemical_formula_sum 'Cd2 H6 C4 Br4 N6'
13
+ _cell_volume 338.71714153
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
+ Cd Cd0 1 0.50000174 0.00000173 0.50000081 1 0 0.544132 0.669142 0 2.538797 0
34
+ Cd Cd1 1 0.00000088 0.00000027 0.49999921 1 0 0.544371 0.669339 0 2.533593 0
35
+ H H2 1 0.67581448 0.42542230 0.35070203 1 0 0.297031 0.286127 0 0.972176 0
36
+ H H3 1 0.32418165 0.57457956 0.64929494 1 0 0.297049 0.28618 0 0.972064 0
37
+ H H4 1 0.83882165 0.30191968 0.10401458 1 0 0.124972 0.118039 0 1.020547 0
38
+ H H5 1 0.26614680 0.30220321 0.10424779 1 0 0.124675 0.117726 0 1.019872 0
39
+ H H6 1 0.16117451 0.69808219 0.89598614 1 0 0.124961 0.118008 0 1.020557 0
40
+ H H7 1 0.73385195 0.69779710 0.89575082 1 0 0.124675 0.117721 0 1.019879 0
41
+ C C8 1 0.67128448 0.27347650 0.04714463 1 0 0.163053 0.165382 0 3.866745 0
42
+ C C9 1 0.37661305 0.27365478 0.04715941 1 0 0.163321 0.165612 0 3.867531 0
43
+ C C10 1 0.32871688 0.72652225 0.95285438 1 0 0.163122 0.165507 0 3.866922 0
44
+ C C11 1 0.62338418 0.72634552 0.95283982 1 0 0.163306 0.165616 0 3.867532 0
45
+ Br Br12 1 0.17366308 0.67459181 0.34734449 1 0 -0.28003 -0.470039 0 1.388988 0
46
+ Br Br13 1 0.17402037 0.17303389 0.34756226 1 0 -0.279939 -0.469944 0 1.389732 0
47
+ Br Br14 1 0.82598036 0.82696797 0.65244036 1 0 -0.279948 -0.469955 0 1.389719 0
48
+ Br Br15 1 0.82634980 0.32539914 0.65265711 1 0 -0.280026 -0.469996 0 1.389011 0
49
+ N N16 1 0.51275653 0.16963091 0.83947722 1 0 -0.248019 -0.187327 0 3.447064 0
50
+ N N17 1 0.32720113 0.16972605 0.83949496 1 0 -0.248479 -0.188173 0 3.446865 0
51
+ N N18 1 0.48724027 0.83036784 0.16052113 1 0 -0.248052 -0.187392 0 3.447159 0
52
+ N N19 1 0.67279610 0.83027426 0.16050302 1 0 -0.248444 -0.188146 0 3.446899 0
53
+ N N20 1 0.59085749 0.34043321 0.18084054 1 0 -0.36083 -0.206641 0 3.637397 0
54
+ N N21 1 0.40913670 0.65956710 0.81915741 1 0 -0.360901 -0.206784 0 3.637544 0
qmof_database/relaxed_structures/qmof-1814167.cif ADDED
@@ -0,0 +1,168 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_PrH22C27N3O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.72808138
5
+ _cell_length_b 10.16254984
6
+ _cell_length_c 16.32500000
7
+ _cell_angle_alpha 82.02407400
8
+ _cell_angle_beta 85.96896831
9
+ _cell_angle_gamma 69.54288457
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural PrH22C27N3O7
12
+ _chemical_formula_sum 'Pr2 H44 C54 N6 O14'
13
+ _cell_volume 1189.30999134
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
+ Pr Pr0 1 0.22590872 0.05303426 0.46114047 1 0 2.305628 0 1.622776 0 0 2.146748 0 2.078719 0 0 2.234196 0 1.948629 0 2.258685 0 1.485696 2.115059 0 2.114471 0
50
+ Pr Pr1 1 0.77409075 0.94696607 0.53885866 1 0 2.305609 0 1.622774 0 0 2.14672 0 2.078707 0 0 2.234165 0 1.948627 0 2.25867 0 1.485669 2.115032 0 2.114457 0
51
+ H H2 1 0.38720410 0.27921739 0.15625767 1 0 0.062946 0 0.945985 0 0 0.072514 0 1.011465 0 0 0.074535 0 1.009899 0 0.053572 0 0.110005 0.071106 0 1.01255 0
52
+ H H3 1 0.61279585 0.72078188 0.84374337 1 0 0.062941 0 0.945995 0 0 0.072524 0 1.01145 0 0 0.074545 0 1.009884 0 0.053574 0 0.110013 0.071117 0 1.012534 0
53
+ H H4 1 0.53835962 0.25108285 0.01722530 1 0 0.10317 0 0.99429 0 0 0.111341 0 1.05969 0 0 0.114266 0 1.05886 0 0.087749 0 0.105754 0.109142 0 1.060664 0
54
+ H H5 1 0.46163890 0.74891959 0.98277490 1 0 0.103153 0 0.994327 0 0 0.111324 0 1.059738 0 0 0.114248 0 1.058907 0 0.087754 0 0.105732 0.109125 0 1.060712 0
55
+ H H6 1 0.76648084 0.80306810 0.09565733 1 0 0.106038 0 0.969737 0 0 0.110242 0 1.042728 0 0 0.113798 0 1.040866 0 0.105139 0 0.104137 0.107303 0 1.045042 0
56
+ H H7 1 0.23351686 0.19693329 0.90434238 1 0 0.106059 0 0.96975 0 0 0.110259 0 1.042748 0 0 0.113814 0 1.040888 0 0.105117 0 0.104144 0.107321 0 1.045061 0
57
+ H H8 1 0.60793479 0.85051418 0.23288224 1 0 0.07648 0 0.93052 0 0 0.087705 0 0.989634 0 0 0.090218 0 0.987509 0 0.083609 0 0.116312 0.08588 0 0.991137 0
58
+ H H9 1 0.39206597 0.14948615 0.76711746 1 0 0.076465 0 0.930541 0 0 0.087691 0 0.989651 0 0 0.090204 0 0.987527 0 0.083588 0 0.116303 0.085863 0 0.991163 0
59
+ H H10 1 0.66492765 0.22205099 0.91000872 1 0 0.103399 0 1.009331 0 0 0.103579 0 1.089106 0 0 0.108297 0 1.085666 0 0.156808 0 0.100215 0.10015 0 1.091799 0
60
+ H H11 1 0.33507441 0.77794934 0.08999093 1 0 0.103378 0 1.009307 0 0 0.103554 0 1.089094 0 0 0.108272 0 1.085655 0 0.156808 0 0.100205 0.100125 0 1.091787 0
61
+ H H12 1 0.09353300 0.93631245 0.77276813 1 0 0.112149 0 0.940766 0 0 0.12387 0 0.998645 0 0 0.126996 0 0.997293 0 0.088966 0 0.111618 0.121567 0 0.99975 0
62
+ H H13 1 0.90646612 0.06368576 0.22723119 1 0 0.112072 0 0.940873 0 0 0.123812 0 0.998733 0 0 0.126939 0 0.997378 0 0.088981 0 0.111588 0.121509 0 0.999837 0
63
+ H H14 1 0.49991768 0.48544138 0.78809569 1 0 0.069307 0 0.952765 0 0 0.078368 0 1.016028 0 0 0.080193 0 1.015668 0 0.07445 0 0.109583 0.077055 0 1.01637 0
64
+ H H15 1 0.50008356 0.51455789 0.21190531 1 0 0.069328 0 0.952814 0 0 0.078412 0 1.016033 0 0 0.080234 0 1.015684 0 0.074424 0 0.109594 0.077099 0 1.016374 0
65
+ H H16 1 0.27261979 0.72902288 0.77100174 1 0 0.105866 0 0.954997 0 0 0.118333 0 1.011197 0 0 0.121323 0 1.010208 0 0.069471 0 0.109285 0.116193 0 1.011941 0
66
+ H H17 1 0.72737968 0.27097744 0.22899861 1 0 0.105858 0 0.954979 0 0 0.118326 0 1.011176 0 0 0.121315 0 1.010187 0 0.069457 0 0.109278 0.116185 0 1.01192 0
67
+ H H18 1 0.02711732 0.62862720 0.00529099 1 0 0.097769 0 0.998524 0 0 0.10231 0 1.071944 0 0 0.106221 0 1.06949 0 0.094551 0 0.102301 0.099606 0 1.07362 0
68
+ H H19 1 0.97288085 0.37137312 0.99470880 1 0 0.097764 0 0.998527 0 0 0.102288 0 1.071965 0 0 0.106198 0 1.069514 0 0.094582 0 0.102294 0.099595 0 1.073631 0
69
+ H H20 1 0.25837300 0.38470179 0.01076012 1 0 0.064928 0 0.959234 0 0 0.072285 0 1.027173 0 0 0.07472 0 1.025331 0 0.042382 0 0.107519 0.070433 0 1.028751 0
70
+ H H21 1 0.74162777 0.61529854 0.98924081 1 0 0.064953 0 0.959191 0 0 0.072308 0 1.027138 0 0 0.074742 0 1.025297 0 0.042388 0 0.107528 0.070455 0 1.028716 0
71
+ H H22 1 0.87910042 0.33047816 0.88179573 1 0 0.088952 0 0.977248 0 0 0.098801 0 1.043264 0 0 0.101612 0 1.042223 0 0.07377 0 0.098197 0.096809 0 1.043934 0
72
+ H H23 1 0.12090389 0.66952006 0.11820404 1 0 0.088991 0 0.977193 0 0 0.098821 0 1.043241 0 0 0.10164 0 1.042192 0 0.073794 0 0.098226 0.096829 0 1.043908 0
73
+ H H24 1 0.89202732 0.55120009 0.79894071 1 0 0.088611 0 0.948467 0 0 0.101365 0 1.004934 0 0 0.10405 0 1.003992 0 0.052729 0 0.100764 0.099506 0 1.005466 0
74
+ H H25 1 0.10797392 0.44879918 0.20105968 1 0 0.088603 0 0.948501 0 0 0.101373 0 1.004948 0 0 0.104058 0 1.004006 0 0.052726 0 0.100775 0.099514 0 1.00548 0
75
+ H H26 1 0.90768955 0.56904607 0.64489515 1 0 0.116989 0 0.95543 0 0 0.123749 0 1.019961 0 0 0.12779 0 1.017141 0 0.138591 0 0.113264 0.120799 0 1.02228 0
76
+ H H27 1 0.09230945 0.43095532 0.35510513 1 0 0.116996 0 0.955432 0 0 0.123758 0 1.019964 0 0 0.1278 0 1.017142 0 0.138603 0 0.113271 0.120809 0 1.022281 0
77
+ H H28 1 0.92839910 0.35940314 0.57672744 1 0 0.112098 0 0.966341 0 0 0.119609 0 1.032305 0 0 0.123033 0 1.030305 0 0.079552 0 0.113014 0.117144 0 1.033774 0
78
+ H H29 1 0.07160297 0.64059719 0.42327222 1 0 0.112101 0 0.966331 0 0 0.119607 0 1.032289 0 0 0.123021 0 1.030316 0 0.079559 0 0.112999 0.117142 0 1.033759 0
79
+ H H30 1 0.55336100 0.31263323 0.58556445 1 0 0.100104 0 0.940919 0 0 0.11408 0 1.004212 0 0 0.115627 0 1.004843 0 0.079777 0 0.104509 0.112883 0 1.004083 0
80
+ H H31 1 0.44663908 0.68736286 0.41443441 1 0 0.100121 0 0.940955 0 0 0.114123 0 1.004246 0 0 0.115675 0 1.004873 0 0.079691 0 0.104552 0.112925 0 1.004116 0
81
+ H H32 1 0.37158098 0.31629237 0.65639041 1 0 0.104313 0 0.917287 0 0 0.122737 0 0.972026 0 0 0.125014 0 0.971033 0 0.056365 0 0.105948 0.121154 0 0.972703 0
82
+ H H33 1 0.62841814 0.68370584 0.34360952 1 0 0.104301 0 0.917276 0 0 0.122758 0 0.972024 0 0 0.125035 0 0.971031 0 0.056374 0 0.105955 0.121173 0 0.972701 0
83
+ H H34 1 0.34507262 0.52290259 0.49743327 1 0 0.060156 0 0.957543 0 0 0.079481 0 1.021555 0 0 0.079438 0 1.022921 0 0.013271 0 0.091171 0.079444 0 1.020584 0
84
+ H H35 1 0.65492992 0.47709667 0.50256769 1 0 0.060154 0 0.957526 0 0 0.079474 0 1.02153 0 0 0.07943 0 1.022897 0 0.013292 0 0.091167 0.079437 0 1.020559 0
85
+ H H36 1 0.15394669 0.51902336 0.56110623 1 0 0.083964 0 0.944026 0 0 0.10141 0 1.005929 0 0 0.102887 0 1.005367 0 0.08252 0 0.101516 0.100423 0 1.006104 0
86
+ H H37 1 0.84605490 0.48097803 0.43889396 1 0 0.083958 0 0.944027 0 0 0.1014 0 1.005922 0 0 0.102876 0 1.005364 0 0.082502 0 0.101503 0.100415 0 1.006094 0
87
+ H H38 1 0.48888274 0.57958435 0.61696133 1 0 0.099826 0 0.933751 0 0 0.115691 0 0.991434 0 0 0.117697 0 0.991009 0 0.050129 0 0.096249 0.114332 0 0.991626 0
88
+ H H39 1 0.51111980 0.42041492 0.38303963 1 0 0.099838 0 0.933759 0 0 0.115703 0 0.991447 0 0 0.117722 0 0.991008 0 0.050144 0 0.096254 0.114344 0 0.991639 0
89
+ H H40 1 0.30109827 0.56006964 0.68138606 1 0 0.09146 0 0.966025 0 0 0.106 0 1.029679 0 0 0.107576 0 1.029968 0 0.036604 0 0.096046 0.105052 0 1.029241 0
90
+ H H41 1 0.69890298 0.43992963 0.31861494 1 0 0.091464 0 0.965997 0 0 0.106008 0 1.029661 0 0 0.107586 0 1.029952 0 0.036637 0 0.096039 0.105059 0 1.029226 0
91
+ H H42 1 0.42479252 0.11857075 0.29793740 1 0 0.399519 0 0.915873 0 0 0.35749 0 0.997242 0 0 0.369653 0 0.980005 0 0.638582 0 0.284928 0.348978 0 1.009373 0
92
+ H H43 1 0.57520824 0.88142958 0.70206230 1 0 0.39954 0 0.91584 0 0 0.35751 0 0.997213 0 0 0.369673 0 0.979974 0 0.638588 0 0.284935 0.348998 0 1.009343 0
93
+ H H44 1 0.49605746 0.17338273 0.37311124 1 0 0.419939 0 0.881912 0 0 0.391782 0 0.941995 0 0 0.402064 0 0.927146 0 0.625772 0 0.29574 0.384482 0 0.952689 0
94
+ H H45 1 0.50394378 0.82661654 0.62688792 1 0 0.419952 0 0.881893 0 0 0.391791 0 0.941984 0 0 0.402074 0 0.927134 0 0.625749 0 0.29574 0.384492 0 0.952676 0
95
+ C C46 1 0.47257819 0.17465994 0.14049956 1 0 0.114887 0 3.753883 0 0 0.086295 0 4.011706 0 0 0.091829 0 4.030258 0 0.52332 0 0.040461 0.082918 0 3.998874 0
96
+ C C47 1 0.52742175 0.82533933 0.85950149 1 0 0.114901 0 3.753848 0 0 0.086304 0 4.011684 0 0 0.091839 0 4.030234 0 0.523325 0 0.040463 0.082927 0 3.998852 0
97
+ C C48 1 0.55674839 0.15860966 0.06265739 1 0 -0.157082 0 3.715097 0 0 -0.176575 0 3.964352 0 0 -0.183903 0 3.986695 0 -0.037404 0 -0.086824 -0.171879 0 3.949787 0
98
+ C C49 1 0.44324978 0.84139066 0.93734301 1 0 -0.157076 0 3.715119 0 0 -0.176582 0 3.964381 0 0 -0.183909 0 3.986721 0 -0.037446 0 -0.086814 -0.171887 0 3.949817 0
99
+ C C50 1 0.66903611 0.02375267 0.04463987 1 0 0.066628 0 3.744374 0 0 0.079202 0 3.972021 0 0 0.082051 0 3.994239 0 -0.015535 0 0.010536 0.07729 0 3.957141 0
100
+ C C51 1 0.33096254 0.97624660 0.95535999 1 0 0.066685 0 3.744425 0 0 0.079267 0 3.972041 0 0 0.082117 0 3.994258 0 -0.015524 0 0.01057 0.077354 0 3.957163 0
101
+ C C52 1 0.68381639 0.91031858 0.10674962 1 0 -0.142593 0 3.703578 0 0 -0.165883 0 3.961268 0 0 -0.172601 0 3.982771 0 -0.030758 0 -0.081833 -0.161922 0 3.947959 0
102
+ C C53 1 0.31618131 0.08968280 0.89325009 1 0 -0.14259 0 3.703593 0 0 -0.165872 0 3.961251 0 0 -0.172591 0 3.982754 0 -0.030742 0 -0.081815 -0.161911 0 3.947941 0
103
+ C C54 1 0.59579774 0.93666482 0.18313954 1 0 0.127814 0 3.713481 0 0 0.098263 0 3.972996 0 0 0.103977 0 3.990318 0 0.506624 0 0.049237 0.095004 0 3.960926 0
104
+ C C55 1 0.40420173 0.06333551 0.81685959 1 0 0.12779 0 3.713497 0 0 0.09824 0 3.973014 0 0 0.103955 0 3.990336 0 0.506634 0 0.049216 0.094981 0 3.960944 0
105
+ C C56 1 0.77549067 0.00278827 0.96525488 1 0 0.213155 0 3.775015 0 0 0.213327 0 4.019791 0 0 0.219802 0 4.038815 0 0.559718 0 0.120352 0.209153 0 4.006422 0
106
+ C C57 1 0.22450928 0.99721100 0.03474433 1 0 0.213143 0 3.775074 0 0 0.21336 0 4.019782 0 0 0.219835 0 4.038807 0 0.559718 0 0.120364 0.209186 0 4.006414 0
107
+ C C58 1 0.76441127 0.11673378 0.90404640 1 0 -0.174659 0 3.633079 0 0 -0.199828 0 3.879315 0 0 -0.206223 0 3.897783 0 -0.068213 0 -0.07746 -0.195418 0 3.86675 0
108
+ C C59 1 0.23558691 0.88326655 0.09595339 1 0 -0.174616 0 3.63308 0 0 -0.19981 0 3.879323 0 0 -0.206207 0 3.897793 0 -0.06823 0 -0.077478 -0.1954 0 3.866757 0
109
+ C C60 1 0.88119417 0.09562758 0.83381908 1 0 0.119224 0 3.74418 0 0 0.131547 0 3.979467 0 0 0.135056 0 4.000458 0 0.01873 0 0.015428 0.129206 0 3.965077 0
110
+ C C61 1 0.11880625 0.90437063 0.16618020 1 0 0.119172 0 3.744172 0 0 0.1315 0 3.979451 0 0 0.135013 0 4.00043 0 0.018721 0 0.015421 0.12916 0 3.965061 0
111
+ C C62 1 0.99900278 0.95727473 0.82588396 1 0 -0.151005 0 3.631522 0 0 -0.181253 0 3.881283 0 0 -0.185988 0 3.899859 0 -0.056197 0 -0.069487 -0.177977 0 3.868834 0
112
+ C C63 1 0.00099635 0.04272348 0.17411536 1 0 -0.150903 0 3.631541 0 0 -0.181155 0 3.881292 0 0 -0.185889 0 3.899869 0 -0.0562 0 -0.069439 -0.177878 0 3.868841 0
113
+ C C64 1 0.99944358 0.84826451 0.88879475 1 0 0.198455 0 3.779622 0 0 0.198766 0 4.028454 0 0 0.20413 0 4.047709 0 0.568006 0 0.115778 0.194771 0 4.015559 0
114
+ C C65 1 0.00055459 0.15173581 0.11120565 1 0 0.198535 0 3.779624 0 0 0.198822 0 4.028476 0 0 0.204185 0 4.047734 0 0.568012 0 0.115802 0.194826 0 4.01558 0
115
+ C C66 1 0.39106711 0.51961487 0.83498299 1 0 0.105427 0 3.760764 0 0 0.083183 0 4.016734 0 0 0.088272 0 4.034417 0 0.542673 0 0.037532 0.079572 0 4.004872 0
116
+ C C67 1 0.60893366 0.48038546 0.16501793 1 0 0.105357 0 3.760805 0 0 0.083101 0 4.016772 0 0 0.088189 0 4.034453 0 0.542701 0 0.037519 0.079492 0 4.004909 0
117
+ C C68 1 0.26334166 0.65702840 0.82569648 1 0 -0.159951 0 3.728914 0 0 -0.177454 0 3.972726 0 0 -0.184248 0 3.994203 0 -0.061241 0 -0.083276 -0.172771 0 3.958078 0
118
+ C C69 1 0.73665652 0.34297193 0.17430453 1 0 -0.159889 0 3.72892 0 0 -0.177393 0 3.972732 0 0 -0.184186 0 3.994208 0 -0.061263 0 -0.083247 -0.172711 0 3.958083 0
119
+ C C70 1 0.12980047 0.70119204 0.88823132 1 0 0.069758 0 3.756843 0 0 0.081672 0 3.984785 0 0 0.085107 0 4.006758 0 -0.05676 0 0.009656 0.080017 0 3.969557 0
120
+ C C71 1 0.87019688 0.29880723 0.11176859 1 0 0.069719 0 3.756901 0 0 0.081643 0 3.984833 0 0 0.085078 0 4.006806 0 -0.05674 0 0.00964 0.079989 0 3.969605 0
121
+ C C72 1 0.12910633 0.59947365 0.95562812 1 0 -0.160915 0 3.736044 0 0 -0.179668 0 3.981323 0 0 -0.186688 0 4.002269 0 -0.077381 0 -0.089618 -0.175137 0 3.966863 0
122
+ C C73 1 0.87089314 0.40052667 0.04437224 1 0 -0.160868 0 3.736057 0 0 -0.179603 0 3.981326 0 0 -0.186624 0 4.002272 0 -0.077388 0 -0.089601 -0.175083 0 3.966858 0
123
+ C C74 1 0.25974535 0.46441455 0.95865044 1 0 0.103532 0 3.768437 0 0 0.083466 0 4.0201 0 0 0.08846 0 4.03806 0 0.553024 0 0.033822 0.080557 0 4.007889 0
124
+ C C75 1 0.74025541 0.53558578 0.04134987 1 0 0.103468 0 3.76844 0 0 0.083393 0 4.020109 0 0 0.088388 0 4.038069 0 0.55302 0 0.033793 0.080483 0 4.0079 0
125
+ C C76 1 0.88849348 0.22110605 0.77706651 1 0 0.039386 0 3.720024 0 0 0.047867 0 3.945902 0 0 0.048898 0 3.969128 0 -0.022853 0 0.000805 0.047148 0 3.930068 0
126
+ C C77 1 0.11150823 0.77889216 0.22293273 1 0 0.039331 0 3.719983 0 0 0.047842 0 3.945872 0 0 0.048871 0 3.969101 0 -0.022859 0 0.000786 0.047123 0 3.930038 0
127
+ C C78 1 0.88647177 0.33831176 0.81448419 1 0 -0.119255 0 3.752499 0 0 -0.137326 0 4.000398 0 0 -0.141101 0 4.021942 0 -0.056278 0 -0.090032 -0.134532 0 3.985499 0
128
+ C C79 1 0.11352995 0.66168645 0.18551628 1 0 -0.119278 0 3.752457 0 0 -0.137341 0 4.000364 0 0 -0.141123 0 4.021904 0 -0.056307 0 -0.090058 -0.134547 0 3.985467 0
129
+ C C80 1 0.89459780 0.46198076 0.76801844 1 0 -0.060708 0 3.775449 0 0 -0.076325 0 4.026034 0 0 -0.076806 0 4.046405 0 -0.070289 0 -0.088462 -0.075916 0 4.011996 0
130
+ C C81 1 0.10540214 0.53801851 0.23198199 1 0 -0.060722 0 3.775489 0 0 -0.07635 0 4.026077 0 0 -0.076832 0 4.046449 0 -0.0703 0 -0.088477 -0.075942 0 4.01204 0
131
+ C C82 1 0.90692696 0.47136882 0.68188942 1 0 -0.059792 0 3.725803 0 0 -0.072939 0 3.977121 0 0 -0.075529 0 3.99685 0 -0.030803 0 -0.081466 -0.071279 0 3.963754 0
132
+ C C83 1 0.09307428 0.52863045 0.31811097 1 0 -0.059778 0 3.72578 0 0 -0.072926 0 3.977089 0 0 -0.075513 0 3.996814 0 -0.030524 0 -0.081458 -0.071267 0 3.963723 0
133
+ C C84 1 0.91552498 0.35455991 0.64373470 1 0 -0.07051 0 3.712319 0 0 -0.095863 0 3.963022 0 0 -0.096231 0 3.983532 0 -0.001843 0 -0.080502 -0.095199 0 3.948728 0
134
+ C C85 1 0.08447626 0.64543936 0.35626507 1 0 -0.070551 0 3.712279 0 0 -0.095867 0 3.963023 0 0 -0.096237 0 3.983528 0 -0.002163 0 -0.080495 -0.095203 0 3.948727 0
135
+ C C86 1 0.90512442 0.23003697 0.68970304 1 0 -0.09875 0 3.695928 0 0 -0.079425 0 3.925818 0 0 -0.086964 0 3.946956 0 -0.056949 0 -0.00938 -0.074406 0 3.91106 0
136
+ C C87 1 0.09487682 0.76996230 0.31029674 1 0 -0.098619 0 3.695762 0 0 -0.07938 0 3.925754 0 0 -0.086917 0 3.946891 0 -0.056926 0 -0.009369 -0.07436 0 3.910995 0
137
+ C C88 1 0.88743808 0.12009980 0.64172040 1 0 0.676426 0 3.904066 0 0 0.62927 0 4.199699 0 0 0.663678 0 4.193589 0 1.543082 0 0.211064 0.605848 0 4.206316 0
138
+ C C89 1 0.11256399 0.87990052 0.35827926 1 0 0.676354 0 3.90396 0 0 0.629217 0 4.199617 0 0 0.663625 0 4.193507 0 1.543128 0 0.211085 0.605796 0 4.206231 0
139
+ C C90 1 0.34811466 0.24282915 0.54457299 1 0 0.729717 0 3.826656 0 0 0.684346 0 4.125706 0 0 0.717708 0 4.121786 0 1.535793 0 0.21282 0.661537 0 4.130939 0
140
+ C C91 1 0.65187997 0.75717329 0.45542489 1 0 0.729592 0 3.826812 0 0 0.684221 0 4.125918 0 0 0.717582 0 4.121999 0 1.536148 0 0.212707 0.66141 0 4.131149 0
141
+ C C92 1 0.40232621 0.34139738 0.59022295 1 0 -0.253705 0 3.663673 0 0 -0.290444 0 3.91464 0 0 -0.296378 0 3.923152 0 -0.048792 0 -0.154811 -0.286178 0 3.908269 0
142
+ C C93 1 0.59767244 0.65860189 0.40977691 1 0 -0.253655 0 3.663673 0 0 -0.290548 0 3.914825 0 0 -0.296485 0 3.923333 0 -0.04861 0 -0.154861 -0.286275 0 3.908447 0
143
+ C C94 1 0.30308866 0.49753728 0.56165480 1 0 -0.062063 0 3.681541 0 0 -0.106651 0 3.9386 0 0 -0.105916 0 3.951397 0 -0.022673 0 -0.162948 -0.107018 0 3.929449 0
144
+ C C95 1 0.69691258 0.50246199 0.43834620 1 0 -0.062043 0 3.681462 0 0 -0.106557 0 3.938522 0 0 -0.105822 0 3.951326 0 -0.022634 0 -0.162893 -0.106925 0 3.92937 0
145
+ C C96 1 0.34149742 0.59238817 0.61802555 1 0 -0.273947 0 3.653562 0 0 -0.311844 0 3.900987 0 0 -0.317351 0 3.907509 0 -0.044173 0 -0.167512 -0.307843 0 3.895567 0
146
+ C C97 1 0.65850383 0.40761110 0.38197545 1 0 -0.273973 0 3.653534 0 0 -0.311894 0 3.90097 0 0 -0.317415 0 3.907495 0 -0.044181 0 -0.167517 -0.307892 0 3.89555 0
147
+ C C98 1 0.22542070 0.74698315 0.59546515 1 0 0.75666 0 3.801058 0 0 0.714425 0 4.098248 0 0 0.748509 0 4.090023 0 1.53624 0 0.232996 0.691727 0 4.104233 0
148
+ C C99 1 0.77457877 0.25301718 0.40453521 1 0 0.75666 0 3.80105 0 0 0.714428 0 4.098238 0 0 0.748512 0 4.090015 0 1.536224 0 0.232983 0.69173 0 4.104223 0
149
+ N N100 1 0.49370574 0.06705285 0.20115326 1 0 -0.302016 0 3.145713 0 0 -0.241099 0 3.392445 0 0 -0.253815 0 3.407034 0 -1.241961 0 -0.302247 -0.23232 0 3.381832 0
150
+ N N101 1 0.50629243 0.93294748 0.79884775 1 0 -0.302009 0 3.145667 0 0 -0.241099 0 3.392409 0 0 -0.253815 0 3.406997 0 -1.241922 0 -0.302247 -0.23232 0 3.381796 0
151
+ N N102 1 0.89057251 0.87130292 0.95719096 1 0 -0.374126 0 3.070048 0 0 -0.343306 0 3.335373 0 0 -0.35486 0 3.351192 0 -1.236598 0 -0.308545 -0.335047 0 3.324434 0
152
+ N N103 1 0.10942307 0.12869741 0.04280830 1 0 -0.374232 0 3.070084 0 0 -0.343429 0 3.335407 0 0 -0.354983 0 3.351227 0 -1.236567 0 -0.308593 -0.335169 0 3.324471 0
153
+ N N104 1 0.39267756 0.42332911 0.90047641 1 0 -0.314134 0 3.094813 0 0 -0.272023 0 3.356955 0 0 -0.282979 0 3.372383 0 -1.222395 0 -0.322565 -0.264533 0 3.346984 0
154
+ N N105 1 0.60732321 0.57667122 0.09952451 1 0 -0.314099 0 3.094803 0 0 -0.271983 0 3.356945 0 0 -0.282939 0 3.372373 0 -1.222413 0 -0.322554 -0.264493 0 3.346972 0
155
+ O O106 1 0.97187442 0.10204113 0.57076813 1 0 -0.83458 0 2.104422 0 0 -0.77656 0 2.365702 0 0 -0.811136 0 2.352787 0 -1.224332 0 -0.422751 -0.759441 0 2.373486 0
156
+ O O107 1 0.02812635 0.89795920 0.42923096 1 0 -0.834558 0 2.104394 0 0 -0.776541 0 2.365664 0 0 -0.811113 0 2.352744 0 -1.224309 0 -0.422772 -0.759422 0 2.373449 0
157
+ O O108 1 0.77871902 0.05429559 0.66850170 1 0 -0.65941 0 1.968074 0 0 -0.613595 0 2.207562 0 0 -0.641079 0 2.19904 0 -1.160433 0 -0.361094 -0.597457 0 2.212325 0
158
+ O O109 1 0.22128128 0.94570579 0.33149670 1 0 -0.659403 0 1.968009 0 0 -0.613585 0 2.207518 0 0 -0.641069 0 2.198995 0 -1.160481 0 -0.361104 -0.597452 0 2.212292 0
159
+ O O110 1 0.44098532 0.10840706 0.55590770 1 0 -0.836969 0 2.05614 0 0 -0.780606 0 2.316535 0 0 -0.814783 0 2.303322 0 -1.229745 0 -0.442477 -0.764022 0 2.325109 0
160
+ O O111 1 0.55900719 0.89159432 0.44409034 1 0 -0.836905 0 2.056171 0 0 -0.780539 0 2.316563 0 0 -0.814715 0 2.303356 0 -1.229675 0 -0.442452 -0.763965 0 2.32516 0
161
+ O O112 1 0.21056685 0.29008899 0.49790787 1 0 -0.657449 0 1.957997 0 0 -0.603435 0 2.195652 0 0 -0.631316 0 2.186672 0 -1.176924 0 -0.357648 -0.58722 0 2.200967 0
162
+ O O113 1 0.78942812 0.70991557 0.50208982 1 0 -0.657443 0 1.958082 0 0 -0.603346 0 2.195641 0 0 -0.631225 0 2.186664 0 -1.177366 0 -0.35759 -0.587129 0 2.200956 0
163
+ O O114 1 0.05194939 0.77917152 0.60356378 1 0 -0.715028 0 1.991791 0 0 -0.665242 0 2.24356 0 0 -0.695162 0 2.230934 0 -1.175873 0 -0.394601 -0.648168 0 2.250281 0
164
+ O O115 1 0.94805008 0.22082881 0.39643535 1 0 -0.715043 0 1.991804 0 0 -0.665241 0 2.243567 0 0 -0.695159 0 2.230937 0 -1.175874 0 -0.394589 -0.648166 0 2.250287 0
165
+ O O116 1 0.30784632 0.83517923 0.56882834 1 0 -0.760124 0 2.015146 0 0 -0.700406 0 2.256482 0 0 -0.730681 0 2.244473 0 -1.225234 0 -0.372009 -0.683385 0 2.264213 0
166
+ O O117 1 0.69215493 0.16482004 0.43117144 1 0 -0.760111 0 2.015128 0 0 -0.700405 0 2.256478 0 0 -0.730678 0 2.24447 0 -1.225239 0 -0.372004 -0.683384 0 2.26421 0
167
+ O O118 1 0.38472847 0.16669194 0.34996118 1 0 -0.895911 0 1.864623 0 0 -0.843392 0 2.057574 0 0 -0.866962 0 2.02204 0 -1.278697 0 -0.646698 -0.8302 0 2.080259 0
168
+ O O119 1 0.61527230 0.83330839 0.65003852 1 0 -0.895939 0 1.864586 0 0 -0.843417 0 2.057534 0 0 -0.866986 0 2.021998 0 -1.278667 0 -0.646704 -0.830226 0 2.080218 0
qmof_database/relaxed_structures/qmof-1b4a4af.cif ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH13C18N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.75502215
5
+ _cell_length_b 23.65360149
6
+ _cell_length_c 27.78425237
7
+ _cell_angle_alpha 94.53176901
8
+ _cell_angle_beta 90.00118835
9
+ _cell_angle_gamma 89.99911170
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH13C18N2O7
12
+ _chemical_formula_sum 'Al4 H52 C72 N8 O28'
13
+ _cell_volume 4425.50562127
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.75312394 0.24810280 0.74801855 1 2.503468 0 0.40034 1.642566 0 2.567947 0
35
+ Al Al1 1 0.25798974 0.75111314 0.25114234 1 2.499138 0 0.399184 1.642561 0 2.572199 0
36
+ Al Al2 1 0.25313157 0.25189260 0.75198572 1 2.503534 0 0.400476 1.642483 0 2.567779 0
37
+ Al Al3 1 0.75799695 0.74888083 0.24886403 1 2.49869 0 0.39906 1.642164 0 2.572735 0
38
+ H H4 1 0.29700832 0.60776779 0.44570154 1 0.103701 0 0.105991 0.104829 0 1.017283 0
39
+ H H5 1 0.71825638 0.39444052 0.55610562 1 0.090854 0 0.106962 0.105517 0 1.01594 0
40
+ H H6 1 0.79696331 0.89225288 0.05432088 1 0.104602 0 0.105982 0.104747 0 1.017834 0
41
+ H H7 1 0.21822585 0.10556280 0.94389125 1 0.088992 0 0.106975 0.105564 0 1.015914 0
42
+ H H8 1 0.67634497 0.57118397 0.06347784 1 0.117627 0 0.106178 0.115775 0 1.055485 0
43
+ H H9 1 0.30066963 0.43422439 0.93936358 1 0.134256 0 0.107988 0.118966 0 1.041557 0
44
+ H H10 1 0.17634544 0.92880706 0.43651117 1 0.117702 0 0.106139 0.115586 0 1.055885 0
45
+ H H11 1 0.80064848 0.06578484 0.56062358 1 0.134612 0 0.107988 0.1189 0 1.041506 0
46
+ H H12 1 0.70008388 0.64242239 0.13237206 1 0.138898 0 0.10992 0.115169 0 1.051453 0
47
+ H H13 1 0.29946044 0.36599854 0.86808495 1 0.150633 0 0.108119 0.111 0 1.071106 0
48
+ H H14 1 0.20013413 0.85757552 0.36761489 1 0.139443 0 0.109959 0.115305 0 1.051391 0
49
+ H H15 1 0.79946537 0.13400636 0.63191015 1 0.150617 0 0.107971 0.110773 0 1.071117 0
50
+ H H16 1 0.41286747 0.54350417 0.16399038 1 0.056983 0 0.101713 0.103736 0 0.977244 0
51
+ H H17 1 0.30591036 0.59703334 0.20593919 1 0.046998 0 0.100678 0.099631 0 1.002736 0
52
+ H H18 1 0.56381846 0.60005634 0.19003526 1 0.042641 0 0.110001 0.113449 0 0.997236 0
53
+ H H19 1 0.55394772 0.30946440 0.92756540 1 0.027667 0 0.098031 0.098702 0 0.981028 0
54
+ H H20 1 0.70259611 0.27315141 0.88083783 1 0.045157 0 0.099562 0.100862 0 1.010633 0
55
+ H H21 1 0.44623789 0.28629127 0.87010068 1 0.077399 0 0.108893 0.116855 0 1.012732 0
56
+ H H22 1 0.91286061 0.95649414 0.33598857 1 0.057161 0 0.101769 0.103764 0 0.977338 0
57
+ H H23 1 0.80591613 0.90295246 0.29405442 1 0.04687 0 0.100686 0.099598 0 1.002755 0
58
+ H H24 1 0.06383050 0.89994010 0.30995645 1 0.041638 0 0.110036 0.113602 0 0.997128 0
59
+ H H25 1 0.05394344 0.19053142 0.57242925 1 0.027473 0 0.098038 0.098665 0 0.980769 0
60
+ H H26 1 0.20258644 0.22684657 0.61916006 1 0.045403 0 0.099427 0.100668 0 1.010429 0
61
+ H H27 1 0.94621175 0.21370589 0.62989549 1 0.077335 0 0.108833 0.116874 0 1.012795 0
62
+ H H28 1 0.42116979 0.63851277 0.02185247 1 0.067412 0 0.099617 0.10132 0 0.978797 0
63
+ H H29 1 0.27443798 0.58979163 0.98360691 1 0.059628 0 0.093502 0.089717 0 1.016584 0
64
+ H H30 1 0.53097090 0.57505702 0.99385107 1 0.072377 0 0.106236 0.112634 0 1.004037 0
65
+ H H31 1 0.56157939 0.48445413 0.87025889 1 0.040062 0 0.099045 0.101513 0 0.982244 0
66
+ H H32 1 0.69729093 0.52924770 0.91425533 1 0.063664 0 0.093798 0.08938 0 1.005923 0
67
+ H H33 1 0.44016749 0.51432631 0.92377912 1 0.040805 0 0.105083 0.109857 0 1.006596 0
68
+ H H34 1 0.92120814 0.86149799 0.47814240 1 0.067727 0 0.099555 0.10123 0 0.978988 0
69
+ H H35 1 0.77447466 0.91021086 0.51639091 1 0.059879 0 0.093499 0.089689 0 1.016508 0
70
+ H H36 1 0.03099145 0.92495561 0.50614846 1 0.072516 0 0.106199 0.112614 0 1.004144 0
71
+ H H37 1 0.06158485 0.01554612 0.62973831 1 0.040216 0 0.099039 0.101443 0 0.982181 0
72
+ H H38 1 0.19729208 0.97075473 0.58573815 1 0.063738 0 0.093779 0.089361 0 1.005915 0
73
+ H H39 1 0.94014599 0.98566972 0.57622095 1 0.040791 0 0.10502 0.109777 0 1.006654 0
74
+ H H40 1 0.29984608 0.67158273 0.37777314 1 0.103931 0 0.112728 0.120072 0 0.98567 0
75
+ H H41 1 0.71363180 0.33150947 0.62464225 1 0.104969 0 0.111551 0.117741 0 0.987202 0
76
+ H H42 1 0.79982354 0.82843025 0.12223955 1 0.104059 0 0.112807 0.120102 0 0.985873 0
77
+ H H43 1 0.21360841 0.16848558 0.87534739 1 0.104674 0 0.111646 0.117772 0 0.987112 0
78
+ H H44 1 0.71028428 0.55150052 0.40412772 1 0.098194 0 0.10639 0.104898 0 1.017123 0
79
+ H H45 1 0.30191012 0.45222922 0.59882960 1 0.103499 0 0.106793 0.105815 0 1.01665 0
80
+ H H46 1 0.21020013 0.94849895 0.09586289 1 0.097827 0 0.106287 0.104823 0 1.016933 0
81
+ H H47 1 0.80188763 0.04777413 0.90118970 1 0.102943 0 0.106756 0.105662 0 1.01695 0
82
+ H H48 1 0.70951881 0.61869771 0.33866120 1 0.108272 0 0.111046 0.117299 0 0.989504 0
83
+ H H49 1 0.30103830 0.38599170 0.66505451 1 0.09943 0 0.112124 0.119392 0 0.986485 0
84
+ H H50 1 0.20942009 0.88128905 0.16132905 1 0.107871 0 0.110959 0.11714 0 0.989235 0
85
+ H H51 1 0.80105701 0.11399873 0.83495325 1 0.099005 0 0.112181 0.119589 0 0.986393 0
86
+ H H52 1 0.51615431 0.31959035 0.77526677 1 0.622871 0 0.347837 0.427427 0 0.863121 0
87
+ H H53 1 0.50104843 0.67919357 0.22961583 1 0.595389 0 0.33808 0.407983 0 0.904678 0
88
+ H H54 1 0.01613088 0.18040109 0.72473348 1 0.622708 0 0.347896 0.427461 0 0.86311 0
89
+ H H55 1 0.00104357 0.82080601 0.27037485 1 0.595524 0 0.33818 0.40814 0 0.904489 0
90
+ C C56 1 0.50328904 0.18215480 0.81053852 1 1.567172 0 0.263052 0.626106 0 4.126291 0
91
+ C C57 1 0.50734943 0.81371980 0.18625867 1 1.571433 0 0.265192 0.634697 0 4.110842 0
92
+ C C58 1 0.00328046 0.31784358 0.68945841 1 1.567983 0 0.263308 0.626657 0 4.125903 0
93
+ C C59 1 0.00737466 0.68628195 0.31374649 1 1.570907 0 0.265216 0.634852 0 4.110568 0
94
+ C C60 1 0.49624720 0.18370588 0.67914857 1 1.569187 0 0.269427 0.656806 0 4.07551 0
95
+ C C61 1 0.51282331 0.82088434 0.31760153 1 1.567815 0 0.269564 0.658526 0 4.075274 0
96
+ C C62 1 0.99626578 0.31628972 0.82085145 1 1.569331 0 0.269448 0.656855 0 4.075007 0
97
+ C C63 1 0.01278897 0.67910674 0.18240727 1 1.5679 0 0.269594 0.658316 0 4.075498 0
98
+ C C64 1 0.82099607 0.58487858 0.07688610 1 -0.039983 0 -0.089554 -0.127788 0 3.961034 0
99
+ C C65 1 0.16098951 0.42081622 0.92278356 1 -0.046564 0 -0.089629 -0.129672 0 3.962587 0
100
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101
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102
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103
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104
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105
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106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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146
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+ O O136 1 0.33594166 0.20129047 0.69904356 1 -1.263898 0 -0.230441 -0.592405 0 2.414601 0
171
+ O O137 1 0.67652935 0.80359962 0.29925678 1 -1.260756 0 -0.231286 -0.592121 0 2.393034 0
172
+ O O138 1 0.83592544 0.29870755 0.80095208 1 -1.263704 0 -0.23042 -0.59264 0 2.414233 0
173
+ O O139 1 0.17650600 0.69636703 0.20076546 1 -1.261275 0 -0.231278 -0.592037 0 2.392988 0
174
+ O O140 1 0.66969895 0.19367823 0.79199352 1 -1.250319 0 -0.23756 -0.596056 0 2.352406 0
175
+ O O141 1 0.33999797 0.80164006 0.20393274 1 -1.257375 0 -0.236558 -0.591593 0 2.350785 0
176
+ O O142 1 0.16964518 0.30631330 0.70800601 1 -1.251074 0 -0.237757 -0.596239 0 2.352606 0
177
+ O O143 1 0.84004591 0.69834208 0.29605958 1 -1.256872 0 -0.236499 -0.591503 0 2.350987 0
178
+ O O144 1 0.66938529 0.19836286 0.69404464 1 -1.255414 0 -0.236159 -0.592176 0 2.338336 0
179
+ O O145 1 0.34219446 0.80519572 0.30179692 1 -1.256765 0 -0.235366 -0.592988 0 2.348037 0
180
+ O O146 1 0.16937262 0.30163841 0.80595958 1 -1.255728 0 -0.23612 -0.591953 0 2.338428 0
181
+ O O147 1 0.84215882 0.69480705 0.19819902 1 -1.256651 0 -0.235428 -0.592968 0 2.34852 0
182
+ O O148 1 0.83377911 0.30067875 0.70217581 1 -1.252656 0 -0.237083 -0.594695 0 2.359939 0
183
+ O O149 1 0.17670692 0.70227418 0.29984935 1 -1.246619 0 -0.237241 -0.593332 0 2.347243 0
184
+ O O150 1 0.33379489 0.19931745 0.79782741 1 -1.25254 0 -0.23691 -0.594302 0 2.360347 0
185
+ O O151 1 0.67666003 0.79773355 0.20016456 1 -1.246628 0 -0.237168 -0.593144 0 2.347595 0
186
+ O O152 1 0.50549857 0.28493757 0.75419184 1 -1.426702 0 -0.450673 -0.9828 0 2.153919 0
187
+ O O153 1 0.50668555 0.71541834 0.24850211 1 -1.403298 0 -0.450948 -0.979178 0 2.174001 0
188
+ O O154 1 0.00550319 0.21505542 0.74581087 1 -1.426504 0 -0.450813 -0.982968 0 2.154024 0
189
+ O O155 1 0.00667807 0.78457386 0.25150485 1 -1.403392 0 -0.451032 -0.979352 0 2.173988 0
190
+ O O156 1 0.37578663 0.62332346 0.13743578 1 -1.068793 0 -0.199692 -0.172371 0 2.576899 0
191
+ O O157 1 0.62135753 0.35685273 0.86915777 1 -1.074264 0 -0.201566 -0.182038 0 2.575937 0
192
+ O O158 1 0.87579959 0.87668524 0.36256645 1 -1.069039 0 -0.199583 -0.172048 0 2.576766 0
193
+ O O159 1 0.12137256 0.14314224 0.63084009 1 -1.074094 0 -0.201626 -0.182176 0 2.576324 0
194
+ O O160 1 0.35124879 0.56184725 0.05105405 1 -1.063695 0 -0.20515 -0.179621 0 2.553665 0
195
+ O O161 1 0.62620908 0.44844729 0.93513719 1 -1.074368 0 -0.204285 -0.177917 0 2.556001 0
196
+ O O162 1 0.85123173 0.93816334 0.44894914 1 -1.063889 0 -0.205208 -0.178608 0 2.553021 0
197
+ O O163 1 0.12619233 0.05155159 0.56485744 1 -1.074611 0 -0.204102 -0.177715 0 2.555961 0
qmof_database/relaxed_structures/qmof-1d78da0.cif ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH6C8(N2Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.05682189
5
+ _cell_length_b 7.87752732
6
+ _cell_length_c 13.15733646
7
+ _cell_angle_alpha 74.82100810
8
+ _cell_angle_beta 57.83564423
9
+ _cell_angle_gamma 69.33885890
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH6C8(N2Cl)2
12
+ _chemical_formula_sum 'Co2 H12 C16 N8 Cl4'
13
+ _cell_volume 740.28436812
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Co Co0 1 0.15418626 0.95834196 0.22436377 1 0.789056 -2.759367 2.317512 -2.455 0.747499 -2.785895 2.807184 -2.523 0.842126 -2.84282 2.721384 -2.629 0.529274 0.673473 -2.733457 2.872224 -2.428
45
+ Co Co1 1 0.84582228 0.04164905 0.77563471 1 0.789138 -2.759412 2.317123 -2.455 0.747544 -2.785946 2.806785 -2.523 0.842159 -2.84286 2.720993 -2.629 0.529283 0.673497 -2.733505 2.871852 -2.428
46
+ H H2 1 0.23728843 0.93748786 0.43081038 1 0.101266 -2e-05 0.921573 0.0 0.111631 -0.000222 0.979851 0.0 0.114924 -0.000111 0.975865 0.0 0.138946 0.10896 -0.000339 0.982977 0.0
47
+ H H3 1 0.76270864 0.06250402 0.56917911 1 0.101236 -2.2e-05 0.921664 0.0 0.111578 -0.000221 0.979956 0.0 0.114867 -0.00011 0.975976 0.0 0.138969 0.108907 -0.000338 0.983083 0.0
48
+ H H4 1 0.97953411 0.41418349 0.70788712 1 0.134848 -0.000177 0.927225 0.0 0.145278 -0.000324 0.984208 0.0 0.148485 -0.000204 0.982683 0.0 0.113415 0.142889 -0.000458 0.985515 0.0
49
+ H H5 1 0.02039880 0.58584455 0.29213310 1 0.134821 -0.00018 0.927451 0.0 0.145329 -0.000324 0.984327 0.0 0.148534 -0.000204 0.982808 0.0 0.11343 0.142942 -0.000458 0.985626 0.0
50
+ H H6 1 0.12231637 0.01815667 0.99029485 1 0.084558 0.000127 0.936285 0.0 0.094602 -0.000136 0.99867 0.0 0.096277 -8.1e-05 0.995684 0.0 0.137853 0.093135 -0.000186 1.001168 0.0
51
+ H H7 1 0.87768405 0.98181864 0.00970833 1 0.084646 0.000127 0.936069 0.0 0.094641 -0.000136 0.998511 0.0 0.096344 -8.2e-05 0.995487 0.0 0.137858 0.093151 -0.000187 1.001026 0.0
52
+ H H8 1 0.46557568 0.57502842 0.19081782 1 0.13347 -5.3e-05 0.930324 0.0 0.144325 -0.000237 0.985641 0.0 0.147186 -0.000147 0.984476 0.0 0.114524 0.142258 -0.000337 0.986665 0.0
53
+ H H9 1 0.53446912 0.42498277 0.80917691 1 0.133569 -5.2e-05 0.930216 0.0 0.144385 -0.000237 0.985564 0.0 0.147248 -0.000147 0.9844 0.0 0.114492 0.142318 -0.000337 0.986594 0.0
54
+ H H10 1 0.26784084 0.78417347 0.84383101 1 0.307661 -0.000958 0.918584 0.0 0.292323 -0.001074 0.977493 -0.001 0.301016 -0.000766 0.970093 0.0 0.292158 0.285873 -0.001377 0.983131 -0.001
55
+ H H11 1 0.73220959 0.21582190 0.15614832 1 0.30757 -0.000958 0.918791 0.0 0.292268 -0.001074 0.977672 -0.001 0.300964 -0.000765 0.970262 0.0 0.292089 0.285815 -0.001377 0.983313 -0.001
56
+ H H12 1 0.13436058 0.73072225 0.62210527 1 0.305923 -3e-05 0.914771 0.0 0.288526 -0.000206 0.978661 0.0 0.296771 -9.5e-05 0.971905 0.0 0.294845 0.282425 -0.00033 0.983846 0.0
57
+ H H13 1 0.86562235 0.26929284 0.37789340 1 0.305928 -3e-05 0.914723 0.0 0.288545 -0.000206 0.978584 0.0 0.296795 -9.4e-05 0.97183 0.0 0.2948 0.282438 -0.00033 0.983767 0.0
58
+ C C14 1 0.17926173 0.82770279 0.44650332 1 0.264864 0.009447 3.662746 0.005 0.204755 -0.001432 3.942673 -0.002 0.224914 -0.00137 3.952218 -0.002 0.164011 0.190652 -0.001038 3.936483 -0.002
59
+ C C15 1 0.82074004 0.17228226 0.55348682 1 0.265005 0.009496 3.662856 0.005 0.204924 -0.001434 3.942792 -0.002 0.225086 -0.001374 3.952334 -0.002 0.164013 0.190821 -0.001039 3.936602 -0.002
60
+ C C16 1 0.06932424 0.64260283 0.42386686 1 0.147298 0.000275 3.804156 0.0 0.147996 -0.001531 4.054262 -0.002 0.151581 -0.00098 4.080503 -0.001 0.086097 0.145279 -0.002128 4.036667 -0.003
61
+ C C17 1 0.93067148 0.35737054 0.57614050 1 0.147483 0.000334 3.803957 0.0 0.148149 -0.00153 4.054115 -0.002 0.151737 -0.000977 4.080365 -0.001 0.086305 0.145427 -0.002126 4.036516 -0.003
62
+ C C18 1 0.05969676 0.59219313 0.53951691 1 0.165299 -0.0015 3.784392 -0.002 0.15814 -0.001246 4.027067 -0.002 0.162771 -0.000843 4.048462 -0.001 0.095361 0.154659 -0.001649 4.013287 -0.002
63
+ C C19 1 0.94026093 0.40781824 0.46049798 1 0.165229 -0.001534 3.7841 -0.002 0.158038 -0.001246 4.026884 -0.002 0.162648 -0.000842 4.048312 -0.001 0.095333 0.154576 -0.001649 4.013075 -0.002
64
+ C C20 1 0.98983841 0.44967428 0.61905289 1 -0.205712 -0.002453 3.703646 -0.003 -0.235482 -0.001931 3.959122 -0.002 -0.238907 -0.001288 3.976678 -0.002 -0.090495 -0.233165 -0.002725 3.947756 -0.003
65
+ C C21 1 0.01015479 0.55031257 0.38094390 1 -0.205553 -0.002405 3.703639 -0.003 -0.235421 -0.001931 3.959087 -0.002 -0.238842 -0.001288 3.976647 -0.002 -0.090468 -0.23311 -0.002724 3.947717 -0.003
66
+ C C22 1 0.21289083 0.88685055 0.99591269 1 0.262984 0.003262 3.680855 0.002 0.201683 -0.003813 3.962031 -0.005 0.221749 -0.003066 3.972758 -0.004 0.161078 0.187789 -0.004417 3.954771 -0.005
67
+ C C23 1 0.78711042 0.11314205 0.00409429 1 0.262895 0.003259 3.680808 0.002 0.20168 -0.003809 3.961995 -0.005 0.221735 -0.003063 3.972706 -0.004 0.161036 0.18781 -0.004414 3.954729 -0.005
68
+ C C24 1 0.40403725 0.61574230 0.94586736 1 0.171397 -0.002347 3.781353 -0.003 0.164259 -0.001863 4.023796 -0.002 0.169644 -0.001204 4.04388 -0.001 0.095329 0.160163 -0.00251 4.011071 -0.003
69
+ C C25 1 0.59596527 0.38427509 0.05413782 1 0.171281 -0.002356 3.781362 -0.003 0.164216 -0.001862 4.02382 -0.002 0.169602 -0.001203 4.043906 -0.001 0.095292 0.160116 -0.002509 4.011098 -0.003
70
+ C C26 1 0.38448297 0.65888419 0.05222130 1 0.160274 0.000247 3.801588 0.0 0.15907 -0.001792 4.0541 -0.002 0.164016 -0.001197 4.078087 -0.002 0.090413 0.155232 -0.002387 4.038285 -0.003
71
+ C C27 1 0.61552769 0.34112457 0.94777742 1 0.160503 0.000255 3.801353 0.0 0.15924 -0.001792 4.053939 -0.002 0.164185 -0.001195 4.077928 -0.002 0.090414 0.155404 -0.002387 4.038122 -0.003
72
+ C C28 1 0.48094917 0.54319046 0.10947862 1 -0.205428 -0.002451 3.699019 -0.003 -0.234308 -0.001745 3.952729 -0.002 -0.238348 -0.001048 3.970068 -0.001 -0.088367 -0.231428 -0.002626 3.941425 -0.003
73
+ C C29 1 0.51905762 0.45682148 0.89052720 1 -0.205665 -0.002465 3.698862 -0.003 -0.23448 -0.001744 3.952578 -0.002 -0.238523 -0.001047 3.969917 -0.001 -0.088332 -0.231601 -0.002625 3.941274 -0.003
74
+ N N30 1 0.26120849 0.82896012 0.08122764 1 -0.418532 -0.039988 3.314074 -0.059 -0.37751 -0.030411 3.633704 -0.035 -0.411151 -0.023666 3.645665 -0.026 -0.367954 -0.353027 -0.036176 3.62601 -0.043
75
+ N N31 1 0.73880430 0.17104553 0.91877450 1 -0.418573 -0.039984 3.314063 -0.059 -0.377548 -0.030409 3.633689 -0.035 -0.41119 -0.023665 3.645659 -0.026 -0.367848 -0.353054 -0.036175 3.625968 -0.043
76
+ N N32 1 0.29190693 0.76422923 0.91483224 1 -0.325947 -0.004069 3.407367 -0.006 -0.261838 -0.004898 3.628522 -0.007 -0.278614 -0.003565 3.637991 -0.006 -0.373663 -0.25072 -0.006252 3.622827 -0.009
77
+ N N33 1 0.70811185 0.23578278 0.08516323 1 -0.325905 -0.004068 3.407468 -0.006 -0.26191 -0.004899 3.628688 -0.007 -0.278688 -0.003565 3.638168 -0.006 -0.373623 -0.250789 -0.006253 3.622986 -0.009
78
+ N N34 1 0.14449044 0.79130025 0.36901971 1 -0.430147 -0.041128 3.307272 -0.063 -0.388883 -0.031369 3.626142 -0.039 -0.422173 -0.024853 3.639003 -0.03 -0.372316 -0.364781 -0.036958 3.617861 -0.046
79
+ N N35 1 0.85548009 0.20870009 0.63098658 1 -0.430183 -0.04114 3.30724 -0.063 -0.388932 -0.031366 3.626155 -0.039 -0.422225 -0.024851 3.639025 -0.03 -0.372513 -0.364829 -0.036956 3.617878 -0.046
80
+ N N36 1 0.13223676 0.71263047 0.54831608 1 -0.335894 -0.000496 3.414248 -0.001 -0.274087 -0.001703 3.641015 -0.003 -0.291111 -0.001152 3.651713 -0.002 -0.378837 -0.262899 -0.002261 3.634501 -0.003
81
+ N N37 1 0.86775899 0.28736871 0.45168066 1 -0.336022 -0.000501 3.414405 -0.001 -0.274176 -0.001703 3.641084 -0.003 -0.291198 -0.001152 3.651786 -0.002 -0.378733 -0.262986 -0.002261 3.634566 -0.003
82
+ Cl Cl38 1 0.29208034 0.15337917 0.20421124 1 -0.533712 -0.098729 0.953306 -0.143 -0.534465 -0.076624 1.217023 -0.099 -0.579051 -0.05371 1.194551 -0.068 -0.328477 -0.496924 -0.097975 1.232177 -0.125
83
+ Cl Cl39 1 0.70792774 0.84658739 0.79579786 1 -0.533758 -0.09871 0.953126 -0.143 -0.534498 -0.076607 1.216843 -0.099 -0.579077 -0.053697 1.194374 -0.068 -0.328498 -0.496948 -0.097958 1.231991 -0.125
84
+ Cl Cl40 1 0.86078290 0.09542403 0.26955653 1 -0.573583 -0.059623 0.922177 -0.085 -0.553551 -0.051538 1.154421 -0.062 -0.582144 -0.03783 1.124599 -0.045 -0.313257 -0.529886 -0.064405 1.175892 -0.077
85
+ Cl Cl41 1 0.13923251 0.90458352 0.73042998 1 -0.573589 -0.059623 0.922144 -0.085 -0.553534 -0.051536 1.15439 -0.062 -0.582121 -0.037829 1.124572 -0.045 -0.313239 -0.529862 -0.064404 1.17586 -0.077
qmof_database/relaxed_structures/qmof-1deaa9a.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH14C22NO9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.86468102
5
+ _cell_length_b 10.18665150
6
+ _cell_length_c 13.18579750
7
+ _cell_angle_alpha 73.11302757
8
+ _cell_angle_beta 80.07805635
9
+ _cell_angle_gamma 86.37280349
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH14C22NO9
12
+ _chemical_formula_sum 'Cu2 H28 C44 N2 O18'
13
+ _cell_volume 995.60939440
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 0.26598372 0.84693564 0.06159889 1 0.883022 -0.669076 1.682585 -0.489 0.869619 -0.765452 2.065893 -0.61 0.982049 -0.8347 1.97034 -0.7 0.732749 0.809816 -0.719059 2.118538 -0.555
45
+ Cu Cu1 1 0.73401605 0.15306416 0.93840289 1 0.882958 -0.669081 1.682641 -0.489 0.869589 -0.765454 2.065911 -0.61 0.982 -0.834701 1.970384 -0.7 0.732709 0.809779 -0.719063 2.118563 -0.555
46
+ H H2 1 0.62258436 0.96596486 0.27856312 1 0.405575 4.7e-05 0.894317 0.0 0.373105 2.7e-05 0.973246 0.0 0.387502 3e-05 0.95515 0.0 0.297798 0.363198 1e-05 0.983166 0.0
47
+ H H3 1 0.37741670 0.03403494 0.72143776 1 0.405621 4.7e-05 0.894283 0.0 0.373186 2.7e-05 0.973147 0.0 0.387583 2.9e-05 0.955038 0.0 0.297854 0.363276 1e-05 0.983077 0.0
48
+ H H4 1 0.01037119 0.29854249 0.64988663 1 0.411674 1.2e-05 0.87817 0.0 0.381261 1.3e-05 0.955227 0.0 0.394262 8e-06 0.936726 0.0 0.308161 0.372164 1.6e-05 0.965787 0.0
49
+ H H5 1 0.98961720 0.70144796 0.35011394 1 0.411719 1.1e-05 0.878091 0.0 0.38122 1.3e-05 0.955283 0.0 0.394218 8e-06 0.936787 0.0 0.308151 0.372126 1.6e-05 0.965832 0.0
50
+ H H6 1 0.51693406 0.49348027 0.79828019 1 0.124401 3.4e-05 0.952103 0.0 0.129798 7e-06 1.020377 0.0 0.133049 1e-06 1.018927 0.0 0.112851 0.127521 1.3e-05 1.021268 0.0
51
+ H H7 1 0.48306428 0.50652465 0.20172057 1 0.124399 3.4e-05 0.952093 0.0 0.129793 7e-06 1.020393 0.0 0.133054 1e-06 1.018913 0.0 0.112845 0.127522 1.3e-05 1.021266 0.0
52
+ H H8 1 0.57715791 0.85158812 0.14640729 1 0.101469 -0.000721 0.971351 -0.002 0.109218 -0.000656 1.035522 -0.002 0.111955 -0.000421 1.033332 -0.001 0.121166 0.106998 -0.000864 1.037572 -0.002
53
+ H H9 1 0.42284820 0.14841373 0.85358728 1 0.101513 -0.000718 0.97131 -0.002 0.109283 -0.000656 1.035444 -0.002 0.112021 -0.000421 1.033254 -0.001 0.121194 0.107063 -0.000864 1.037496 -0.002
54
+ H H10 1 0.83196523 0.56105846 0.48679185 1 0.109715 -3e-06 0.978738 0.0 0.114547 -1e-06 1.050067 0.0 0.118599 -1e-06 1.046514 0.0 0.108205 0.111614 -2e-06 1.052604 0.0
55
+ H H11 1 0.16803084 0.43893409 0.51320667 1 0.109738 -3e-06 0.978664 0.0 0.114587 -1e-06 1.049979 0.0 0.118639 -2e-06 1.046427 0.0 0.108194 0.111659 -2e-06 1.052512 0.0
56
+ H H12 1 0.40819786 0.83738819 0.53554818 1 0.128568 3.2e-05 0.94487 0.0 0.136607 2e-05 1.006945 0.0 0.140853 1.7e-05 1.003762 0.0 0.114932 0.13355 2.2e-05 1.009269 0.0
57
+ H H13 1 0.59180829 0.16261368 0.46444942 1 0.128602 2.9e-05 0.944914 0.0 0.136693 2e-05 1.006927 0.0 0.140939 1.7e-05 1.003744 0.0 0.115016 0.133634 2.2e-05 1.00925 0.0
58
+ H H14 1 0.85596365 0.72272243 0.15033442 1 0.130258 -0.000424 0.945373 -0.001 0.137689 -0.000386 1.007229 -0.001 0.141415 -0.000263 1.005599 0.0 0.111952 0.134952 -0.000489 1.008648 -0.001
59
+ H H15 1 0.14404241 0.27728147 0.84965969 1 0.130214 -0.000425 0.945418 -0.001 0.137655 -0.000386 1.00727 -0.001 0.141382 -0.000263 1.005641 0.0 0.111923 0.134925 -0.000489 1.008685 -0.001
60
+ H H16 1 0.06395927 0.58289395 0.06685404 1 0.097969 0.000181 0.964535 0.0 0.113387 9.7e-05 1.02917 0.0 0.114749 0.000114 1.02842 0.0 0.098525 0.112216 7.1e-05 1.030075 0.0
61
+ H H17 1 0.93604561 0.41710688 0.93314393 1 0.097973 0.000183 0.964568 0.0 0.113403 9.7e-05 1.029211 0.0 0.114768 0.000114 1.028453 0.0 0.098527 0.11223 7.1e-05 1.030118 0.0
62
+ H H18 1 0.93282117 0.43797049 0.11959560 1 0.085641 0.000475 0.945516 0.0 0.103624 0.000204 1.007436 0.0 0.104411 0.000227 1.008016 0.0 0.095614 0.103009 0.000173 1.007123 0.0
63
+ H H19 1 0.06717861 0.56202825 0.88040262 1 0.085598 0.000476 0.945555 0.0 0.103595 0.000204 1.007476 0.0 0.104381 0.000228 1.008058 0.0 0.095624 0.102982 0.000173 1.007164 0.0
64
+ H H20 1 0.44373371 0.68289938 0.92096307 1 0.083003 -0.000948 0.959738 -0.002 0.088093 -0.000826 1.028916 -0.001 0.090379 -0.000602 1.027015 -0.001 0.11584 0.086233 -0.001003 1.03046 -0.001
65
+ H H21 1 0.55625969 0.31709624 0.07903578 1 0.082941 -0.000949 0.95984 -0.002 0.088049 -0.000826 1.028962 -0.001 0.090342 -0.000602 1.027052 -0.001 0.11581 0.086163 -0.001003 1.030581 -0.001
66
+ H H22 1 0.71626196 0.54623746 0.91523975 1 0.112198 -0.000455 0.965485 -0.001 0.121508 -0.000401 1.027483 0.0 0.124341 -0.000283 1.02713 0.0 0.106934 0.119433 -0.000497 1.0279 -0.001
67
+ H H23 1 0.28373401 0.45376026 0.08476366 1 0.112185 -0.000456 0.965469 -0.001 0.121532 -0.000401 1.027417 0.0 0.124366 -0.000283 1.027064 0.0 0.106935 0.11946 -0.000497 1.027837 -0.001
68
+ H H24 1 0.13795777 0.68945316 0.58312545 1 0.120851 -0.000105 0.938706 0.0 0.131873 -2.6e-05 0.996 0.0 0.134848 -1e-05 0.994625 0.0 0.110622 0.129796 -4.1e-05 0.997005 0.0
69
+ H H25 1 0.86204047 0.31055483 0.41687386 1 0.120841 -0.000106 0.93865 0.0 0.131885 -2.6e-05 0.99593 0.0 0.134851 -1e-05 0.994569 0.0 0.110601 0.129805 -4.1e-05 0.996934 0.0
70
+ H H26 1 0.73892328 0.97236980 0.66113534 1 0.117093 -0.00049 0.940832 0.0 0.126521 -0.00045 1.000875 0.0 0.130835 -0.0003 0.997633 0.0 0.108402 0.123449 -0.000576 1.003181 0.0
71
+ H H27 1 0.26107649 0.02763104 0.33886923 1 0.117067 -0.000493 0.940848 0.0 0.12649 -0.00045 1.000895 0.0 0.130803 -0.000301 0.997657 0.0 0.1084 0.123422 -0.000576 1.003197 0.0
72
+ H H28 1 0.87092396 0.82376320 0.54570029 1 0.088148 0.000187 0.973424 0.0 0.099498 1.5e-05 1.031243 0.0 0.101025 1.9e-05 1.032148 0.0 0.099128 0.098392 1e-05 1.030675 0.0
73
+ H H29 1 0.12907062 0.17623863 0.45430385 1 0.088121 0.00019 0.973446 0.0 0.099473 1.5e-05 1.031269 0.0 0.101001 1.9e-05 1.032172 0.0 0.099121 0.098373 1e-05 1.030695 0.0
74
+ C C30 1 0.86131972 0.01717061 0.82480132 1 0.605099 0.017531 3.870557 0.016 0.56348 0.005579 4.171565 0.007 0.601592 0.005513 4.173178 0.006 0.196946 0.537293 0.005191 4.171998 0.007
75
+ C C31 1 0.13868386 0.98283231 0.17520162 1 0.605066 0.017527 3.87059 0.016 0.563438 0.005578 4.171617 0.007 0.601549 0.005513 4.173234 0.006 0.196922 0.537256 0.005191 4.172043 0.007
76
+ C C32 1 0.09938914 0.86053403 0.77488090 1 -0.140395 -0.006104 3.679286 -0.007 -0.137116 -0.00444 3.922629 -0.005 -0.141986 -0.002614 3.938383 -0.004 -0.006763 -0.133782 -0.005941 3.911834 -0.007
77
+ C C33 1 0.90061438 0.13947094 0.22512082 1 -0.140261 -0.006107 3.679046 -0.007 -0.137016 -0.004442 3.922385 -0.005 -0.141889 -0.002611 3.938139 -0.004 -0.006666 -0.133671 -0.005942 3.911599 -0.007
78
+ C C34 1 0.20240573 0.87503808 0.85743409 1 0.685674 0.007753 3.864577 0.008 0.62857 0.001957 4.184005 0.004 0.669514 0.002727 4.171879 0.003 0.222569 0.600718 0.001049 4.192326 0.003
79
+ C C35 1 0.79759267 0.12496479 0.14256789 1 0.6858 0.007751 3.864575 0.008 0.628763 0.001958 4.183876 0.004 0.66971 0.002727 4.171741 0.003 0.222643 0.60089 0.001049 4.19222 0.003
80
+ C C36 1 0.68562356 0.51446336 0.64659579 1 -0.052251 -3.1e-05 3.779598 0.0 -0.02664 -3.1e-05 4.012928 0.0 -0.036113 -5.2e-05 4.03657 0.0 -0.013576 -0.020666 -1.1e-05 3.997093 0.0
81
+ C C37 1 0.31437111 0.48553329 0.35340346 1 -0.052242 -2.6e-05 3.779784 0.0 -0.026547 -3.2e-05 4.013036 0.0 -0.036019 -5.1e-05 4.036677 0.0 -0.013489 -0.020574 -1.2e-05 3.997208 0.0
82
+ C C38 1 0.54508264 0.55128807 0.71386654 1 -0.141363 -0.000101 3.662972 0.0 -0.180608 5.5e-05 3.916719 0.0 -0.17969 8.7e-05 3.933423 0.0 -0.078165 -0.180726 5.7e-05 3.905241 0.0
83
+ C C39 1 0.45491581 0.44871273 0.28613363 1 -0.141334 -0.000101 3.663059 0.0 -0.180621 5.6e-05 3.916814 0.0 -0.179703 8.6e-05 3.933529 0.0 -0.078163 -0.180734 5.7e-05 3.905334 0.0
84
+ C C40 1 0.44181805 0.66405017 0.67237510 1 0.276131 -5.1e-05 3.780414 0.0 0.269169 -6.7e-05 4.045257 0.0 0.277451 -6.3e-05 4.060176 0.0 0.091403 0.26306 -8.2e-05 4.035214 0.0
85
+ C C41 1 0.55818418 0.33595374 0.32762471 1 0.276122 -5.3e-05 3.780536 0.0 0.269161 -6.6e-05 4.04541 0.0 0.277442 -6.3e-05 4.060332 0.0 0.091393 0.263047 -8.2e-05 4.035364 0.0
86
+ C C42 1 0.61263842 0.78090393 0.09808247 1 0.115467 0.008715 3.696336 0.005 0.084207 0.00141 3.957434 0.0 0.092576 0.003029 3.978204 0.002 0.040723 0.078294 0.000121 3.945952 -0.001
87
+ C C43 1 0.38736256 0.21909685 0.90191288 1 0.1154 0.008697 3.696246 0.005 0.084112 0.00141 3.957416 0.0 0.092482 0.00303 3.978183 0.002 0.040705 0.078186 0.000121 3.945956 -0.001
88
+ C C44 1 0.94214450 0.93000949 0.75674879 1 -0.044113 -0.003343 3.748407 -0.002 -0.027541 -0.002171 3.978574 -0.001 -0.031511 -0.001739 3.996766 -0.001 -0.009196 -0.024827 -0.002614 3.966093 -0.001
89
+ C C45 1 0.05785780 0.06999237 0.24325225 1 -0.044141 -0.003341 3.748263 -0.002 -0.027585 -0.002169 3.978473 -0.001 -0.031551 -0.001742 3.99666 -0.001 -0.009239 -0.024877 -0.002614 3.966 -0.001
90
+ C C46 1 0.80753381 0.61649427 0.03707445 1 0.180532 0.011294 3.67691 0.007 0.194115 0.004013 3.913121 0.002 0.202499 0.004557 3.931198 0.003 0.022879 0.188636 0.00355 3.900505 0.002
91
+ C C47 1 0.19246850 0.38350656 0.96292530 1 0.180563 0.011287 3.677036 0.007 0.194157 0.004016 3.913241 0.002 0.202546 0.004557 3.93131 0.003 0.022892 0.188675 0.003549 3.900639 0.002
92
+ C C48 1 0.16640271 0.77310211 0.71265886 1 0.23868 -0.003543 3.780747 -0.004 0.220094 -0.001494 4.049751 -0.002 0.22844 -0.001124 4.066586 -0.001 0.08429 0.21417 -0.001935 4.038508 -0.002
93
+ C C49 1 0.83360196 0.22690696 0.28734028 1 0.238571 -0.00354 3.780588 -0.004 0.220015 -0.001493 4.049576 -0.002 0.228363 -0.001126 4.066407 -0.001 0.084218 0.21409 -0.001935 4.038331 -0.002
94
+ C C50 1 0.72164463 0.58959586 0.53835517 1 -0.087093 -7.6e-05 3.707772 0.0 -0.131153 9.6e-05 3.963696 0.0 -0.128896 0.000117 3.982906 0.0 -0.082699 -0.132421 1.6e-05 3.950745 0.0
95
+ C C51 1 0.27834878 0.41039870 0.46164165 1 -0.087203 -8.1e-05 3.707804 0.0 -0.131303 0.0001 3.963724 0.0 -0.129051 0.000115 3.982937 0.0 -0.082751 -0.132577 1.6e-05 3.950784 0.0
96
+ C C52 1 0.62307963 0.70682514 0.49920496 1 -0.066385 2.1e-05 3.801149 0.0 -0.039608 -1.8e-05 4.037869 0.0 -0.047872 -2.1e-05 4.060617 0.0 -0.018647 -0.034436 -2.3e-05 4.022691 0.0
97
+ C C53 1 0.37692265 0.29317566 0.50079176 1 -0.066325 2.1e-05 3.801091 0.0 -0.039537 -2e-05 4.037834 0.0 -0.047799 -1.9e-05 4.060581 0.0 -0.018633 -0.034369 -2.3e-05 4.022654 0.0
98
+ C C54 1 0.48210640 0.74462786 0.56617503 1 -0.163248 -6.9e-05 3.688427 0.0 -0.199259 6.7e-05 3.938392 0.0 -0.199079 8.7e-05 3.954355 0.0 -0.083851 -0.199045 6.1e-05 3.927635 0.0
99
+ C C55 1 0.51789978 0.25537299 0.43382355 1 -0.163302 -6e-05 3.688547 0.0 -0.199354 6.7e-05 3.938512 0.0 -0.199176 8.7e-05 3.954476 0.0 -0.083947 -0.199128 6.1e-05 3.927742 0.0
100
+ C C56 1 0.67749046 0.79805545 0.38816564 1 0.657473 3.6e-05 3.818455 0.0 0.607221 2.3e-05 4.112528 0.0 0.64077 1.5e-05 4.104206 0.0 0.236028 0.584535 1.1e-05 4.117631 0.0
101
+ C C57 1 0.32251195 0.20194126 0.61183277 1 0.65751 4e-05 3.818318 0.0 0.607219 2.4e-05 4.112466 0.0 0.640768 1.3e-05 4.104145 0.0 0.2361 0.584541 1.1e-05 4.117557 0.0
102
+ C C58 1 0.76758711 0.70803232 0.09956089 1 -0.150352 -0.009684 3.653306 -0.01 -0.165627 -0.003971 3.895042 -0.005 -0.173397 -0.0035 3.913474 -0.004 -0.079438 -0.160647 -0.004321 3.882672 -0.005
103
+ C C59 1 0.23241636 0.29197260 0.90043553 1 -0.150229 -0.009676 3.653258 -0.01 -0.165526 -0.003971 3.895034 -0.005 -0.173298 -0.003501 3.913466 -0.004 -0.079379 -0.160546 -0.004321 3.882669 -0.005
104
+ C C60 1 0.80645766 0.40381624 0.69428166 1 0.667294 0.001073 3.80121 0.001 0.626157 0.000859 4.085967 0.001 0.661963 0.000734 4.074834 0.0 0.23788 0.601883 0.000968 4.093554 0.001
105
+ C C61 1 0.19353702 0.59618042 0.30571910 1 0.66731 0.001066 3.801159 0.001 0.62611 0.000859 4.085977 0.001 0.661915 0.000734 4.074846 0.0 0.237818 0.601832 0.000968 4.093573 0.001
106
+ C C62 1 0.96552915 0.52623834 0.04818975 1 -0.161699 -0.000579 3.701378 -0.001 -0.205576 -0.000199 3.948215 0.0 -0.206679 -4.1e-05 3.957731 0.0 -0.162816 -0.204582 -0.000354 3.941468 0.0
107
+ C C63 1 0.03447322 0.47376044 0.95181047 1 -0.16172 -0.000584 3.70154 -0.001 -0.205632 -0.000199 3.948362 0.0 -0.206735 -4.1e-05 3.957879 0.0 -0.162859 -0.204641 -0.000354 3.941617 0.0
108
+ C C64 1 0.53833819 0.68746021 0.97108525 1 0.129045 0.010425 3.718849 0.007 0.103171 0.002719 3.972345 0.002 0.113513 0.004236 3.992518 0.003 0.042493 0.096645 0.001551 3.95961 0.001
109
+ C C65 1 0.46166033 0.31253750 0.02891410 1 0.129171 0.01043 3.718865 0.007 0.103311 0.002719 3.972392 0.002 0.11365 0.004238 3.992564 0.003 0.042526 0.096782 0.001552 3.959634 0.001
110
+ C C66 1 0.69115273 0.61129288 0.96892863 1 -0.186822 -0.00832 3.6994 -0.009 -0.198329 -0.003106 3.935738 -0.004 -0.207928 -0.00283 3.956715 -0.004 -0.088836 -0.191945 -0.003274 3.92133 -0.004
111
+ C C67 1 0.30884710 0.38870485 0.03107286 1 -0.186841 -0.008315 3.69944 -0.009 -0.198382 -0.003107 3.935769 -0.004 -0.207982 -0.00283 3.956745 -0.004 -0.08882 -0.191996 -0.003274 3.921362 -0.004
112
+ C C68 1 0.08472564 0.75827764 0.63071373 1 -0.164285 0.004349 3.731969 0.003 -0.18786 0.00135 3.987768 0.001 -0.191769 0.001583 4.008013 0.001 -0.092289 -0.185321 0.001145 3.974388 0.001
113
+ C C69 1 0.91527529 0.24172730 0.36928827 1 -0.164246 0.004344 3.731802 0.003 -0.187861 0.001348 3.987608 0.001 -0.191764 0.001587 4.007857 0.001 -0.092257 -0.185318 0.001145 3.974223 0.001
114
+ C C70 1 0.85983812 0.91650852 0.67417939 1 -0.074114 0.001499 3.706671 0.001 -0.103601 -0.000618 3.959576 -0.001 -0.103988 0.000108 3.978068 0.0 -0.083744 -0.103164 -0.001221 3.946799 -0.001
115
+ C C71 1 0.14015918 0.08348820 0.32582487 1 -0.074139 0.001511 3.706657 0.001 -0.103613 -0.00062 3.959567 -0.001 -0.104001 0.000112 3.978058 0.0 -0.08377 -0.103176 -0.001221 3.946796 -0.001
116
+ C C72 1 0.93306732 0.83303391 0.61074708 1 -0.041586 -0.004486 3.782522 -0.004 -0.056155 -0.0018 4.04032 -0.002 -0.058574 -0.001332 4.064448 -0.002 -0.087807 -0.054545 -0.002347 4.024009 -0.002
117
+ C C73 1 0.06692991 0.16696485 0.38925597 1 -0.04154 -0.004489 3.782502 -0.004 -0.056113 -0.001799 4.040301 -0.002 -0.058531 -0.001334 4.064425 -0.002 -0.087788 -0.054511 -0.002348 4.023996 -0.002
118
+ N N74 1 0.49717874 0.76823250 0.03668480 1 -0.330454 -0.069853 3.398312 -0.088 -0.286665 -0.048259 3.711554 -0.064 -0.323262 -0.039858 3.734111 -0.057 -0.365163 -0.266712 -0.052753 3.699371 -0.067
119
+ N N75 1 0.50281977 0.23176521 0.96331379 1 -0.330541 -0.069856 3.398322 -0.088 -0.286775 -0.048259 3.711609 -0.064 -0.323369 -0.039859 3.734168 -0.057 -0.365203 -0.266808 -0.052753 3.699406 -0.067
120
+ O O76 1 0.15991051 0.79876494 0.95318054 1 -0.558289 -0.081091 2.069587 -0.109 -0.523796 -0.054583 2.35244 -0.08 -0.569255 -0.041923 2.342361 -0.067 -0.301448 -0.495383 -0.062674 2.359122 -0.087
121
+ O O77 1 0.84008923 0.20123588 0.04682100 1 -0.558277 -0.081094 2.069556 -0.109 -0.523803 -0.054585 2.352375 -0.08 -0.56926 -0.041923 2.342296 -0.067 -0.301419 -0.495377 -0.062675 2.359059 -0.087
122
+ O O78 1 0.33044973 0.95377756 0.82789920 1 -0.585136 0.000439 2.047428 -0.001 -0.544815 -0.000221 2.295179 -0.002 -0.572796 0.00089 2.282325 -0.001 -0.292226 -0.525797 -0.001211 2.303368 -0.003
123
+ O O79 1 0.66955524 0.04622124 0.17210150 1 -0.585233 0.000441 2.047498 -0.001 -0.544922 -0.00022 2.295237 -0.002 -0.5729 0.00089 2.282377 -0.001 -0.292318 -0.525902 -0.001212 2.303436 -0.003
124
+ O O80 1 0.94293257 0.04791466 0.89062319 1 -0.519228 -0.100616 1.99018 -0.134 -0.498778 -0.061644 2.258891 -0.09 -0.546785 -0.044431 2.25657 -0.071 -0.292556 -0.469554 -0.072223 2.261157 -0.1
125
+ O O81 1 0.05706724 0.95208517 0.10938237 1 -0.519176 -0.100623 1.990144 -0.134 -0.498719 -0.061647 2.258876 -0.09 -0.54673 -0.044434 2.256556 -0.071 -0.292509 -0.469497 -0.072227 2.26114 -0.1
126
+ O O82 1 0.30911991 0.69514029 0.74498535 1 -0.287422 -0.000522 2.389632 -0.001 -0.216568 -0.000216 2.615232 0.0 -0.234692 -0.000122 2.618833 0.0 -0.144129 -0.203626 -0.000356 2.612446 -0.001
127
+ O O83 1 0.69088105 0.30486362 0.25501612 1 -0.287416 -0.000522 2.389628 -0.001 -0.216571 -0.000216 2.61522 0.0 -0.234697 -0.000123 2.618822 0.0 -0.144114 -0.203622 -0.000356 2.612429 -0.001
128
+ O O84 1 0.57423727 0.90362307 0.35860467 1 -0.544491 -0.000112 2.077355 0.0 -0.491896 -6.3e-05 2.292996 0.0 -0.514827 -3e-06 2.276192 0.0 -0.318878 -0.475977 -0.000133 2.302233 0.0
129
+ O O85 1 0.42576522 0.09637160 0.64139571 1 -0.544526 -0.000113 2.077266 0.0 -0.491955 -6.3e-05 2.292935 0.0 -0.514884 -2e-06 2.276119 0.0 -0.31898 -0.476036 -0.000133 2.30217 0.0
130
+ O O86 1 0.70606461 0.06342563 0.82071620 1 -0.548691 -0.104522 1.93389 -0.139 -0.532382 -0.068676 2.195717 -0.1 -0.581598 -0.049299 2.193077 -0.079 -0.306677 -0.501762 -0.081116 2.197761 -0.111
131
+ O O87 1 0.29393775 0.93657418 0.17928530 1 -0.548683 -0.104521 1.933953 -0.139 -0.532363 -0.068674 2.195783 -0.1 -0.581583 -0.049297 2.193143 -0.079 -0.306667 -0.501743 -0.081114 2.197819 -0.111
132
+ O O88 1 0.81383725 0.36670056 0.79133524 1 -0.573386 0.001113 1.991971 0.0 -0.546916 0.001125 2.236169 0.0 -0.572102 0.001324 2.222719 0.0 -0.289629 -0.531721 0.000924 2.245857 0.0
133
+ O O89 1 0.18616247 0.63330025 0.20866403 1 -0.573426 0.001116 1.991875 0.0 -0.546943 0.001125 2.236106 0.0 -0.572132 0.001322 2.222656 0.0 -0.289647 -0.531747 0.000925 2.245796 0.0
134
+ O O90 1 0.81237893 0.77716894 0.32917884 1 -0.577035 -5.8e-05 2.000592 0.0 -0.528871 -7.6e-05 2.221523 0.0 -0.551441 -5.5e-05 2.21234 0.0 -0.28895 -0.51327 -0.0001 2.226902 0.0
135
+ O O91 1 0.18762085 0.22282876 0.67081734 1 -0.577089 -6.1e-05 2.000575 0.0 -0.528929 -7.6e-05 2.221491 0.0 -0.551498 -5.5e-05 2.212308 0.0 -0.288985 -0.513332 -9.9e-05 2.226875 0.0
136
+ O O92 1 0.90833484 0.35550951 0.62100974 1 -0.557111 0.000181 2.098256 0.0 -0.502733 0.000217 2.308338 0.0 -0.524313 0.000168 2.288224 0.0 -0.330587 -0.487633 0.000263 2.319791 0.0
137
+ O O93 1 0.09165612 0.64448199 0.37899183 1 -0.557144 0.000181 2.098185 0.0 -0.502683 0.000216 2.308373 0.0 -0.52426 0.00017 2.288262 0.0 -0.330536 -0.487575 0.000263 2.319807 0.0
qmof_database/relaxed_structures/qmof-1f389ca.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C7O10
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.88716525
5
+ _cell_length_b 9.90064191
6
+ _cell_length_c 10.60019978
7
+ _cell_angle_alpha 93.96116962
8
+ _cell_angle_beta 94.09493043
9
+ _cell_angle_gamma 97.81932829
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C7O10
12
+ _chemical_formula_sum 'Cu2 H20 C14 O20'
13
+ _cell_volume 505.22200316
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 0.99999763 0.99999706 0.49999465 1 0.714454 1.004799 0.768264 1.984415 0.633
33
+ Cu Cu1 1 0.50000368 0.99999681 0.99999580 1 0.731402 1.080761 0.801296 2.038126 0.658
34
+ H H2 1 0.44814960 0.92087602 0.59793516 1 0.297752 0.393043 0.000568 0.943959 0.001
35
+ H H3 1 0.55185464 0.07911582 0.40206497 1 0.297632 0.392768 0.000568 0.944303 0.001
36
+ H H4 1 0.22582825 0.91606158 0.69947305 1 0.294885 0.386325 0.00032 0.959049 0.0
37
+ H H5 1 0.77418829 0.08393743 0.30052709 1 0.294873 0.38631 0.00032 0.959087 0.0
38
+ H H6 1 0.94272678 0.79213012 0.30074621 1 0.301508 0.381242 -9.7e-05 0.946276 0.0
39
+ H H7 1 0.05725420 0.20786583 0.69924483 1 0.301486 0.381201 -9.7e-05 0.946334 0.0
40
+ H H8 1 0.26840579 0.78869619 0.31525569 1 0.296263 0.387285 -2.2e-05 0.944809 0.0
41
+ H H9 1 0.73158658 0.21129670 0.68473746 1 0.296259 0.387332 -2.3e-05 0.944768 0.0
42
+ H H10 1 0.25445802 0.22703611 0.99974811 1 0.290305 0.386439 0.000973 0.956181 0.002
43
+ H H11 1 0.74555648 0.77297101 0.00026289 1 0.29032 0.386517 0.000973 0.956051 0.002
44
+ H H12 1 0.43026757 0.21868893 0.87780518 1 0.296898 0.390811 0.000811 0.942392 0.002
45
+ H H13 1 0.56971714 0.78131410 0.12220063 1 0.29688 0.390797 0.000812 0.942408 0.002
46
+ H H14 1 0.09393517 0.05569895 0.12368189 1 0.293207 0.388949 0.000557 0.958917 0.001
47
+ H H15 1 0.90606525 0.94430918 0.87632864 1 0.293222 0.389036 0.000556 0.958787 0.001
48
+ H H16 1 0.19001075 0.92345508 0.18490662 1 0.292942 0.40881 0.001053 0.922126 0.002
49
+ H H17 1 0.80997468 0.07654286 0.81509416 1 0.293026 0.408962 0.001053 0.921934 0.002
50
+ H H18 1 0.23235015 0.54525822 0.40477347 1 0.119693 0.166677 4.5e-05 1.01675 0.0
51
+ H H19 1 0.76762047 0.45473770 0.59522095 1 0.119636 0.166633 4.5e-05 1.016799 0.0
52
+ H H20 1 0.84354230 0.54928950 0.12100487 1 0.12409 0.170354 7.9e-05 0.994821 0.0
53
+ H H21 1 0.15645248 0.45071875 0.87898470 1 0.124108 0.17043 7.9e-05 0.994824 0.0
54
+ C C22 1 0.38334405 0.36121617 0.35141156 1 0.110858 0.173602 0.006189 3.890199 0.007
55
+ C C23 1 0.61666352 0.63878791 0.64859519 1 0.110887 0.173614 0.006189 3.890277 0.007
56
+ C C24 1 0.20748174 0.27182302 0.43391333 1 0.208551 0.523766 -0.000197 4.256857 -0.001
57
+ C C25 1 0.79248751 0.72817496 0.56607741 1 0.208393 0.523804 -0.000197 4.256591 -0.001
58
+ C C26 1 0.37116067 0.49716105 0.34553131 1 -0.090014 -0.288294 0.000378 3.888656 0.001
59
+ C C27 1 0.62880918 0.50283899 0.65445865 1 -0.089924 -0.288146 0.000378 3.88855 0.001
60
+ C C28 1 0.54075163 0.57525950 0.26334167 1 0.132344 0.442583 0.000503 4.067334 0.001
61
+ C C29 1 0.45923953 0.42473644 0.73665258 1 0.132251 0.442354 0.000503 4.06762 0.001
62
+ C C30 1 0.71100618 0.49994856 0.18800168 1 -0.085966 -0.271239 0.00024 3.843529 0.0
63
+ C C31 1 0.28899172 0.50004943 0.81199297 1 -0.085929 -0.271295 0.00024 3.843601 0.0
64
+ C C32 1 0.71231007 0.36436236 0.20140639 1 0.113359 0.174356 -0.000206 3.901614 0.0
65
+ C C33 1 0.28769695 0.63563968 0.79859926 1 0.113386 0.174492 -0.000206 3.901282 0.0
66
+ C C34 1 0.89746994 0.27601211 0.13663427 1 0.211448 0.526165 -0.000323 4.280664 0.0
67
+ C C35 1 0.10258913 0.72400114 0.86338921 1 0.211369 0.526114 -0.000323 4.280579 0.0
68
+ O O36 1 0.29624883 0.96942232 0.62858396 1 -0.582488 -0.746716 0.049275 2.192698 0.071
69
+ O O37 1 0.70375463 0.03057363 0.37141170 1 -0.582369 -0.746489 0.049277 2.192952 0.071
70
+ O O38 1 0.12390841 0.85001171 0.30802510 1 -0.566527 -0.75411 0.001744 2.138427 0.004
71
+ O O39 1 0.87608140 0.14997914 0.69196499 1 -0.566505 -0.754156 0.001745 2.138409 0.004
72
+ O O40 1 0.41282832 0.18470956 0.96379319 1 -0.586181 -0.777284 0.047576 2.215287 0.07
73
+ O O41 1 0.58717232 0.81529146 0.03620931 1 -0.586161 -0.777325 0.047573 2.215342 0.07
74
+ O O42 1 0.20133431 0.97715654 0.10683193 1 -0.606905 -0.799675 0.045168 2.253308 0.066
75
+ O O43 1 0.79865288 0.02284755 0.89316839 1 -0.606988 -0.799874 0.04517 2.25326 0.066
76
+ O O44 1 0.55090313 0.29503164 0.28093109 1 -0.085281 -0.086253 0.00026 2.737867 0.0
77
+ O O45 1 0.44910521 0.70497452 0.71906828 1 -0.08531 -0.08634 0.00026 2.737677 0.0
78
+ O O46 1 0.26336927 0.14775682 0.43799942 1 -0.31783 -0.549543 0.053314 2.408972 0.08
79
+ O O47 1 0.73664179 0.85224425 0.56199688 1 -0.31777 -0.549606 0.053304 2.409021 0.08
80
+ O O48 1 0.02625140 0.32406528 0.48792751 1 -0.301411 -0.507897 0.000905 2.193692 0.002
81
+ O O49 1 0.97376476 0.67593269 0.51207632 1 -0.301378 -0.508006 0.000906 2.19342 0.002
82
+ O O50 1 0.54178479 0.70417514 0.25981773 1 -0.282707 -0.484857 0.002856 2.200111 0.004
83
+ O O51 1 0.45821063 0.29582180 0.74018241 1 -0.28266 -0.484713 0.002855 2.200125 0.004
84
+ O O52 1 0.89159850 0.15550632 0.17338948 1 -0.303307 -0.572697 0.000996 2.375183 0.003
85
+ O O53 1 0.10839667 0.84449772 0.82662057 1 -0.303268 -0.572665 0.000995 2.375135 0.003
86
+ O O54 1 0.04730516 0.32795155 0.05614427 1 -0.298389 -0.504535 0.00226 2.194373 0.003
87
+ O O55 1 0.95273537 0.67205355 0.94387040 1 -0.29842 -0.504616 0.00226 2.194203 0.003
qmof_database/relaxed_structures/qmof-1fbe7ca.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH17C16(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.03096479
5
+ _cell_length_b 9.00839438
6
+ _cell_length_c 11.12506354
7
+ _cell_angle_alpha 82.04146418
8
+ _cell_angle_beta 73.86080327
9
+ _cell_angle_gamma 84.86727825
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH17C16(NO2)2
12
+ _chemical_formula_sum 'Cd2 H34 C32 N4 O8'
13
+ _cell_volume 764.58852929
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 0.03594723 0.98948928 0.82626453 1 0 1.14534 0 1.62731 0 0 0.957092 0 2.063397 0 0 1.019286 0 2.007551 0 0 0.771638 0.913788 0 2.100579 0
49
+ Cd Cd1 1 0.96405531 0.01051077 0.17373145 1 0 1.145336 0 1.627313 0 0 0.957082 0 2.063408 0 0 1.019278 0 2.007559 0 0 0.771634 0.913778 0 2.100591 0
50
+ H H2 1 0.44455674 0.12011670 0.02504846 1 0 0.116017 0 0.939737 0 0 0.131012 0 0.997845 0 0 0.132839 0 0.997528 0 0 0.103727 0.130015 0 0.997018 0
51
+ H H3 1 0.55544593 0.87988108 0.97495043 1 0 0.115989 0 0.939741 0 0 0.131002 0 0.99784 0 0 0.132828 0 0.997526 0 0 0.103725 0.129997 0 0.997013 0
52
+ H H4 1 0.55353001 0.13764717 0.14171667 1 0 0.12016 0 0.936027 0 0 0.133398 0 0.996575 0 0 0.135792 0 0.995707 0 0 0.102173 0.131733 0 0.996839 0
53
+ H H5 1 0.44647272 0.86234948 0.85828233 1 0 0.120138 0 0.93597 0 0 0.133384 0 0.996535 0 0 0.135775 0 0.995671 0 0 0.102169 0.131715 0 0.996794 0
54
+ H H6 1 0.40949081 0.33833890 0.86811728 1 0 0.097494 0 0.958356 0 0 0.109214 0 1.019611 0 0 0.112083 0 1.018083 0 0 0.100802 0.106589 0 1.021268 0
55
+ H H7 1 0.59050544 0.66165779 0.13188393 1 0 0.097483 0 0.958338 0 0 0.10922 0 1.01958 0 0 0.112088 0 1.01805 0 0 0.100787 0.10659 0 1.021238 0
56
+ H H8 1 0.62209671 0.38381266 0.17480314 1 0 0.087993 0 0.974418 0 0 0.100049 0 1.038369 0 0 0.102234 0 1.038145 0 0 0.09833 0.098453 0 1.0387 0
57
+ H H9 1 0.37790206 0.61618515 0.82519564 1 0 0.088066 0 0.974496 0 0 0.100114 0 1.038458 0 0 0.102306 0 1.038215 0 0 0.09836 0.098517 0 1.038788 0
58
+ H H10 1 0.57193066 0.17474600 0.68459987 1 0 0.127403 0 0.930054 0 0 0.142496 0 0.990782 0 0 0.145308 0 0.98891 0 0 0.107162 0.140731 0 0.991959 0
59
+ H H11 1 0.42806930 0.82525404 0.31539933 1 0 0.127405 0 0.930026 0 0 0.142497 0 0.990759 0 0 0.145309 0 0.988886 0 0 0.10716 0.140731 0 0.991937 0
60
+ H H12 1 0.57551408 0.11623702 0.53835440 1 0 0.121521 0 0.94716 0 0 0.134555 0 1.00733 0 0 0.137412 0 1.006033 0 0 0.101048 0.132226 0 1.0088 0
61
+ H H13 1 0.42448576 0.88376526 0.46164459 1 0 0.121481 0 0.947214 0 0 0.134531 0 1.007367 0 0 0.137388 0 1.006072 0 0 0.10104 0.132203 0 1.008837 0
62
+ H H14 1 0.29849218 0.43083820 0.70985302 1 0 0.090913 0 0.997 0 0 0.098939 0 1.065735 0 0 0.101865 0 1.064349 0 0 0.095119 0.09663 0 1.067422 0
63
+ H H15 1 0.70150520 0.56916184 0.29014940 1 0 0.090935 0 0.997017 0 0 0.098949 0 1.065763 0 0 0.101877 0 1.064374 0 0 0.095124 0.096641 0 1.067452 0
64
+ H H16 1 0.68784251 0.30368162 0.38393993 1 0 0.09663 0 0.959869 0 0 0.107004 0 1.022953 0 0 0.109972 0 1.021521 0 0 0.097068 0.104677 0 1.024407 0
65
+ H H17 1 0.31215740 0.69631952 0.61606186 1 0 0.096605 0 0.959822 0 0 0.106984 0 1.022911 0 0 0.109952 0 1.021479 0 0 0.097073 0.104657 0 1.024364 0
66
+ H H18 1 0.98069664 0.39696113 0.84109065 1 0 0.12892 0 0.943179 0 0 0.140025 0 1.000801 0 0 0.143094 0 0.998703 0 0 0.128553 0.138154 0 1.002073 0
67
+ H H19 1 0.01931091 0.60304225 0.15890396 1 0 0.128874 0 0.943026 0 0 0.139936 0 1.000724 0 0 0.143004 0 0.998629 0 0 0.128536 0.138065 0 1.001995 0
68
+ H H20 1 0.07375584 0.63659784 0.93918138 1 0 0.09805 0 0.98812 0 0 0.106703 0 1.053259 0 0 0.108498 0 1.053482 0 0 0.113669 0.105338 0 1.053225 0
69
+ H H21 1 0.92624434 0.36339772 0.06081645 1 0 0.098025 0 0.988099 0 0 0.106678 0 1.053225 0 0 0.108473 0 1.053452 0 0 0.113703 0.105315 0 1.053191 0
70
+ H H22 1 0.71151782 0.55595012 0.61959943 1 0 0.073178 0 0.95868 0 0 0.086632 0 1.026269 0 0 0.086002 0 1.029196 0 0 0.108258 0.087133 0 1.024167 0
71
+ H H23 1 0.28848220 0.44404879 0.38040078 1 0 0.073275 0 0.958549 0 0 0.086712 0 1.026179 0 0 0.086082 0 1.029104 0 0 0.10827 0.087213 0 1.024078 0
72
+ H H24 1 0.74918758 0.39209186 0.71843318 1 0 0.082753 0 0.933033 0 0 0.095773 0 0.998376 0 0 0.096201 0 0.998974 0 0 0.10981 0.095432 0 0.997975 0
73
+ H H25 1 0.25080985 0.60790707 0.28156756 1 0 0.082706 0 0.933064 0 0 0.09577 0 0.998379 0 0 0.096198 0 0.998978 0 0 0.109835 0.09543 0 0.99798 0
74
+ H H26 1 0.90762083 0.35587870 0.50521969 1 0 0.070011 0 0.949285 0 0 0.090841 0 1.006271 0 0 0.090668 0 1.008081 0 0 0.092577 0.090854 0 1.005172 0
75
+ H H27 1 0.09237796 0.64411909 0.49478179 1 0 0.070042 0 0.949281 0 0 0.090864 0 1.006254 0 0 0.090691 0 1.008064 0 0 0.092585 0.090864 0 1.005168 0
76
+ H H28 1 0.06067797 0.37430420 0.58979578 1 0 0.076765 0 0.950368 0 0 0.092007 0 1.017301 0 0 0.09261 0 1.018322 0 0 0.091236 0.09138 0 1.016749 0
77
+ H H29 1 0.93932087 0.62569247 0.41020491 1 0 0.076785 0 0.950438 0 0 0.092017 0 1.017352 0 0 0.09262 0 1.018371 0 0 0.091238 0.091389 0 1.016797 0
78
+ H H30 1 0.77119559 0.94926079 0.67656528 1 0 0.138618 0 0.956631 0 0 0.159665 0 1.015736 0 0 0.161509 0 1.014989 0 0 0.104075 0.158344 0 1.016264 0
79
+ H H31 1 0.22880191 0.05073700 0.32343736 1 0 0.138594 0 0.956617 0 0 0.159642 0 1.01573 0 0 0.161486 0 1.014983 0 0 0.104058 0.158322 0 1.016259 0
80
+ H H32 1 0.66055797 0.80578174 0.64181195 1 0 0.142735 0 0.932274 0 0 0.161706 0 0.992754 0 0 0.16418 0 0.991784 0 0 0.105015 0.160047 0 0.993513 0
81
+ H H33 1 0.33944088 0.19421493 0.35818963 1 0 0.142761 0 0.932255 0 0 0.161735 0 0.99273 0 0 0.16421 0 0.991759 0 0 0.105031 0.160077 0 0.993489 0
82
+ H H34 1 0.87009372 0.84923393 0.54475583 1 0 0.127134 0 0.934731 0 0 0.148812 0 0.99273 0 0 0.150811 0 0.99195 0 0 0.10003 0.147394 0 0.993323 0
83
+ H H35 1 0.12990501 0.15076498 0.45524554 1 0 0.127153 0 0.934824 0 0 0.148834 0 0.992816 0 0 0.150834 0 0.992035 0 0 0.10004 0.147416 0 0.99341 0
84
+ C C36 1 0.72063813 0.12720796 0.95511302 1 0 0.704162 0 3.840927 0 0 0.657933 0 4.136701 0 0 0.692094 0 4.130379 0 0 0.205191 0.635082 0 4.139955 0
85
+ C C37 1 0.27936430 0.87279431 0.04488544 1 0 0.704132 0 3.840899 0 0 0.657925 0 4.13666 0 0 0.692087 0 4.130339 0 0 0.205244 0.635067 0 4.139912 0
86
+ C C38 1 0.54923673 0.17481314 0.04444990 1 0 -0.31001 0 3.689246 0 0 -0.352173 0 3.927572 0 0 -0.358198 0 3.935105 0 0 -0.162789 -0.347359 0 3.920948 0
87
+ C C39 1 0.45076459 0.82518576 0.95555004 1 0 -0.309945 0 3.689155 0 0 -0.352157 0 3.927519 0 0 -0.35818 0 3.935053 0 0 -0.162801 -0.347309 0 3.920853 0
88
+ C C40 1 0.44971980 0.40937617 0.92570873 1 0 -0.119989 0 3.749547 0 0 -0.141397 0 4.001768 0 0 -0.143025 0 4.022042 0 0 -0.096231 -0.140114 0 3.988471 0
89
+ C C41 1 0.55027639 0.59062163 0.07429327 1 0 -0.119983 0 3.749778 0 0 -0.141425 0 4.001999 0 0 -0.143052 0 4.022273 0 0 -0.096231 -0.14014 0 3.988705 0
90
+ C C42 1 0.51945743 0.34281943 0.02368132 1 0 0.113398 0 3.759796 0 0 0.132238 0 3.99812 0 0 0.132538 0 4.022195 0 0 -0.014643 0.13154 0 3.982189 0
91
+ C C43 1 0.48054136 0.65717836 0.97632016 1 0 0.113375 0 3.759901 0 0 0.132256 0 3.998198 0 0 0.132556 0 4.022271 0 0 -0.014639 0.131548 0 3.982259 0
92
+ C C44 1 0.56904720 0.43498793 0.09771896 1 0 -0.128754 0 3.765338 0 0 -0.149901 0 4.017413 0 0 -0.152373 0 4.03915 0 0 -0.098537 -0.148133 0 4.002663 0
93
+ C C45 1 0.43094729 0.56501774 0.90228345 1 0 -0.128795 0 3.765407 0 0 -0.14994 0 4.017423 0 0 -0.152412 0 4.039163 0 0 -0.098533 -0.148171 0 4.002677 0
94
+ C C46 1 0.33138143 0.11186087 0.67691282 1 0 0.693415 0 3.857082 0 0 0.650164 0 4.148724 0 0 0.683592 0 4.144392 0 0 0.195681 0.627586 0 4.150309 0
95
+ C C47 1 0.66861719 0.88814028 0.32308923 1 0 0.693467 0 3.857 0 0 0.650195 0 4.148679 0 0 0.683622 0 4.144349 0 0 0.195658 0.627619 0 4.150265 0
96
+ C C48 1 0.50118803 0.18543521 0.61108200 1 0 -0.315307 0 3.68061 0 0 -0.352945 0 3.912992 0 0 -0.360012 0 3.921344 0 0 -0.161468 -0.348271 0 3.907853 0
97
+ C C49 1 0.49881058 0.81456595 0.38891826 1 0 -0.315301 0 3.680665 0 0 -0.352951 0 3.913059 0 0 -0.360021 0 3.921413 0 0 -0.161483 -0.348281 0 3.90792 0
98
+ C C50 1 0.49383910 0.34751614 0.55480722 1 0 0.113817 0 3.744999 0 0 0.133104 0 3.979602 0 0 0.133888 0 4.003679 0 0 -0.015165 0.132272 0 3.963868 0
99
+ C C51 1 0.50616075 0.65248613 0.44519356 1 0 0.113779 0 3.745071 0 0 0.133069 0 3.979675 0 0 0.133854 0 4.003752 0 0 -0.015179 0.132244 0 3.963931 0
100
+ C C52 1 0.38804088 0.46048512 0.61810034 1 0 -0.128956 0 3.761117 0 0 -0.150904 0 4.013675 0 0 -0.153002 0 4.034228 0 0 -0.101358 -0.149775 0 4.000743 0
101
+ C C53 1 0.61195761 0.53951828 0.38190150 1 0 -0.128885 0 3.761277 0 0 -0.150805 0 4.013778 0 0 -0.152902 0 4.034329 0 0 -0.101306 -0.14968 0 4.000847 0
102
+ C C54 1 0.60543048 0.39002471 0.43564450 1 0 -0.138727 0 3.76157 0 0 -0.155068 0 4.009266 0 0 -0.157396 0 4.029155 0 0 -0.09868 -0.153727 0 3.996765 0
103
+ C C55 1 0.39456930 0.60997869 0.56435528 1 0 -0.138619 0 3.761401 0 0 -0.154968 0 4.0091 0 0 -0.157296 0 4.02899 0 0 -0.098665 -0.153628 0 3.996593 0
104
+ C C56 1 0.86821350 0.73090402 0.72692415 1 0 0.371299 0 3.696039 0 0 0.347757 0 3.96221 0 0 0.363975 0 3.97818 0 0 0.218732 0.3373 0 3.950836 0
105
+ C C57 1 0.13178659 0.26909376 0.27307707 1 0 0.371264 0 3.696105 0 0 0.34776 0 3.962229 0 0 0.363981 0 3.978197 0 0 0.218745 0.337302 0 3.950861 0
106
+ C C58 1 0.95835212 0.51732651 0.82236103 1 0 -0.045909 0 3.657193 0 0 -0.088429 0 3.920379 0 0 -0.08642 0 3.938258 0 0 0.006177 -0.090001 0 3.908555 0
107
+ C C59 1 0.04164584 0.48266232 0.17763977 1 0 -0.045837 0 3.657623 0 0 -0.088341 0 3.920853 0 0 -0.086331 0 3.938732 0 0 0.006189 -0.089912 0 3.909028 0
108
+ C C60 1 0.00469324 0.63597539 0.86854054 1 0 0.000443 0 3.779728 0 0 -0.035537 0 4.049579 0 0 -0.033071 0 4.070766 0 0 -0.009559 -0.037153 0 4.035326 0
109
+ C C61 1 0.99531566 0.36402790 0.13146369 1 0 0.000362 0 3.780239 0 0 -0.035606 0 4.05012 0 0 -0.03314 0 4.07131 0 0 -0.009632 -0.037224 0 4.035868 0
110
+ C C62 1 0.81143332 0.48862336 0.65615504 1 0 0.004374 0 3.617121 0 0 -0.054518 0 3.869989 0 0 -0.050619 0 3.882502 0 0 -0.053534 -0.057114 0 3.861341 0
111
+ C C63 1 0.18856676 0.51137443 0.34384527 1 0 0.004366 0 3.617109 0 0 -0.054607 0 3.870057 0 0 -0.050708 0 3.88257 0 0 -0.053596 -0.057209 0 3.861413 0
112
+ C C64 1 0.96030268 0.43604066 0.54931850 1 0 -0.133404 0 3.678637 0 0 -0.175079 0 3.938849 0 0 -0.176578 0 3.953032 0 0 -0.167953 -0.173893 0 3.929211 0
113
+ C C65 1 0.03969746 0.56395600 0.45068283 1 0 -0.133514 0 3.678674 0 0 -0.17515 0 3.9389 0 0 -0.176649 0 3.953084 0 0 -0.167937 -0.17395 0 3.929261 0
114
+ C C66 1 0.78854567 0.83886910 0.64265161 1 0 -0.393268 0 3.700266 0 0 -0.474518 0 3.936888 0 0 -0.478319 0 3.942393 0 0 -0.23048 -0.471893 0 3.932987 0
115
+ C C67 1 0.21145306 0.16112981 0.35734976 1 0 -0.393292 0 3.700382 0 0 -0.47456 0 3.936991 0 0 -0.478362 0 3.942492 0 0 -0.230498 -0.471936 0 3.933091 0
116
+ N N68 1 0.94835198 0.76790368 0.80873455 1 0 -0.467805 0 3.251565 0 0 -0.388986 0 3.531431 0 0 -0.414704 0 3.549185 0 0 -0.369369 -0.371532 0 3.518814 0
117
+ N N69 1 0.05164539 0.23209636 0.19126697 1 0 -0.467677 0 3.251644 0 0 -0.388881 0 3.531498 0 0 -0.4146 0 3.549251 0 0 -0.369343 -0.371429 0 3.518885 0
118
+ N N70 1 0.87246283 0.57840615 0.73381049 1 0 -0.107662 0 3.515325 0 0 -0.014917 0 3.7271 0 0 -0.030363 0 3.752808 0 0 -0.236785 -0.004564 0 3.709611 0
119
+ N N71 1 0.12753966 0.42159501 0.26618718 1 0 -0.107685 0 3.515505 0 0 -0.0149 0 3.727228 0 0 -0.030348 0 3.752938 0 0 -0.23674 -0.004544 0 3.709743 0
120
+ O O72 1 0.73163686 0.11574695 0.84136750 1 0 -0.639001 0 1.913004 0 0 -0.582747 0 2.14651 0 0 -0.610018 0 2.137435 0 0 -0.321615 -0.564555 0 2.151552 0
121
+ O O73 1 0.26836044 0.88425424 0.15863032 1 0 -0.63896 0 1.913035 0 0 -0.582706 0 2.146518 0 0 -0.609975 0 2.137447 0 0 -0.32163 -0.564513 0 2.151559 0
122
+ O O74 1 0.85522189 0.10082942 0.99877458 1 0 -0.695456 0 2.058913 0 0 -0.608141 0 2.324099 0 0 -0.642283 0 2.310542 0 0 -0.344425 -0.584371 0 2.332612 0
123
+ O O75 1 0.14478146 0.89917961 0.00121848 1 0 -0.695489 0 2.058862 0 0 -0.608162 0 2.324028 0 0 -0.642307 0 2.310471 0 0 -0.344462 -0.584395 0 2.332545 0
124
+ O O76 1 0.20375559 0.18868230 0.74229573 1 0 -0.659931 0 1.954169 0 0 -0.59202 0 2.198321 0 0 -0.621932 0 2.187224 0 0 -0.337184 -0.570082 0 2.204222 0
125
+ O O77 1 0.79624935 0.81132214 0.25770829 1 0 -0.65996 0 1.954182 0 0 -0.592023 0 2.198328 0 0 -0.621936 0 2.187231 0 0 -0.337186 -0.570082 0 2.204218 0
126
+ O O78 1 0.32241993 0.97298916 0.67090545 1 0 -0.658394 0 1.910061 0 0 -0.599894 0 2.142846 0 0 -0.628199 0 2.133705 0 0 -0.33634 -0.580215 0 2.14859 0
127
+ O O79 1 0.67757203 0.02701435 0.32908871 1 0 -0.658425 0 1.909986 0 0 -0.599921 0 2.142771 0 0 -0.628225 0 2.133635 0 0 -0.3363 -0.580241 0 2.148508 0
qmof_database/relaxed_structures/qmof-2011f40.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH9C10(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.12065744
5
+ _cell_length_b 7.92752661
6
+ _cell_length_c 11.93162597
7
+ _cell_angle_alpha 76.55456883
8
+ _cell_angle_beta 85.60493066
9
+ _cell_angle_gamma 61.52935984
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH9C10(NO)4
12
+ _chemical_formula_sum 'Cu2 H18 C20 N8 O8'
13
+ _cell_volume 656.19126802
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 0.94424402 0.98997117 0.22994534 1 0.846232 0.712455 1.885921 0.514 0.826234 0.807897 2.288911 0.638 0.915798 0.885985 2.220875 0.726 0.734615 0.767854 0.730605 2.337292 0.564
45
+ Cu Cu1 1 0.05577398 0.01000786 0.77004387 1 0.845894 -0.712443 1.886378 -0.514 0.82599 -0.807873 2.289167 -0.638 0.915474 -0.885962 2.221301 -0.726 0.734592 0.767647 -0.730583 2.337563 -0.564
46
+ H H2 1 0.32635294 0.77624373 0.59560741 1 0.319245 0.000412 0.921735 0.001 0.298407 0.000418 0.988634 0.001 0.307924 0.000358 0.979622 0.0 0.309574 0.291272 0.000489 0.995698 0.001
47
+ H H3 1 0.67365488 0.22375041 0.40439012 1 0.319247 -0.00041 0.921776 -0.001 0.298402 -0.000418 0.988685 -0.001 0.307921 -0.000358 0.97967 0.0 0.309553 0.291264 -0.000489 0.995743 -0.001
48
+ H H4 1 0.30353255 0.33944391 0.27885128 1 0.321882 0.000389 0.874058 0.001 0.310258 0.00035 0.919807 0.0 0.31803 0.00027 0.913823 0.0 0.328832 0.304488 0.000404 0.924534 0.0
49
+ H H5 1 0.69644488 0.66056927 0.72115648 1 0.321955 -0.000389 0.873937 -0.001 0.310353 -0.00035 0.919684 0.0 0.318119 -0.00027 0.913692 0.0 0.328816 0.304586 -0.000404 0.924418 0.0
50
+ H H6 1 0.56278791 0.73252153 0.39210113 1 0.104804 -0.000472 0.944377 -0.001 0.117186 -0.000167 1.010259 0.0 0.119654 -0.000138 1.009261 0.0 0.099665 0.115574 -0.000183 1.010898 0.0
51
+ H H7 1 0.43721750 0.26749277 0.60790078 1 0.104734 0.000463 0.944336 0.001 0.117117 0.000167 1.010242 0.0 0.11958 0.000137 1.009243 0.0 0.099652 0.115511 0.000183 1.010884 0.0
52
+ H H8 1 0.47335614 0.83291303 0.24823412 1 0.133616 -0.000354 0.897884 0.0 0.152499 -0.000109 0.945152 0.0 0.155963 -9e-05 0.943141 0.0 0.113834 0.149699 -0.000118 0.946993 0.0
53
+ H H9 1 0.52663189 0.16711887 0.75177175 1 0.133573 0.000343 0.897858 0.0 0.152433 0.000109 0.945165 0.0 0.155906 9e-05 0.943136 0.0 0.113789 0.149639 0.000118 0.947005 0.0
54
+ H H10 1 0.31858907 0.05252867 0.44322964 1 0.100408 -0.000256 0.921685 0.0 0.107602 -0.000109 0.985328 0.0 0.110147 -0.000104 0.984369 0.0 0.115107 0.105822 -0.000107 0.985973 0.0
55
+ H H11 1 0.68139748 0.94748915 0.55678091 1 0.10032 0.000252 0.921803 0.0 0.107551 0.000109 0.985394 0.0 0.110096 0.000104 0.984436 0.0 0.115081 0.105773 0.000107 0.986032 0.0
56
+ H H12 1 0.17225837 0.54743400 0.63940829 1 0.113352 0.000394 0.965599 0.0 0.122678 0.000382 1.026541 0.0 0.125293 0.000298 1.025855 0.0 0.123982 0.120665 0.000439 1.027249 0.001
57
+ H H13 1 0.82775309 0.45256027 0.36059072 1 0.113279 -0.000397 0.965658 -0.001 0.122597 -0.000382 1.026626 0.0 0.12521 -0.000297 1.025942 0.0 0.123954 0.120581 -0.000439 1.027326 -0.001
58
+ H H14 1 0.96198221 0.64593194 0.43716943 1 0.105328 -5e-05 0.979901 0.0 0.114408 0.000183 1.042576 0.001 0.116537 0.00013 1.042361 0.0 0.115506 0.112753 0.000226 1.042916 0.001
59
+ H H15 1 0.03803185 0.35405619 0.56282903 1 0.105298 4.5e-05 0.980024 0.0 0.114346 -0.000183 1.042744 -0.001 0.116472 -0.00013 1.042536 0.0 0.115501 0.112694 -0.000227 1.043083 -0.001
60
+ H H16 1 0.83226117 0.43384209 0.09272415 1 0.121006 -6.1e-05 0.943456 0.0 0.131066 0.000119 0.997479 0.0 0.134401 7.2e-05 0.995732 0.0 0.124385 0.128159 0.000162 0.999366 0.001
61
+ H H17 1 0.16772345 0.56613649 0.90729209 1 0.120896 5.8e-05 0.943646 0.0 0.131098 -0.000118 0.997502 0.0 0.134438 -7.2e-05 0.995746 0.0 0.124377 0.128152 -0.000161 0.99943 -0.001
62
+ H H18 1 0.04606797 0.61022159 0.13015642 1 0.121332 0.000395 0.979368 0.001 0.130771 0.000324 1.039138 0.0 0.133578 0.000242 1.037549 0.0 0.123962 0.12817 0.000377 1.04096 0.001
63
+ H H19 1 0.95389105 0.38978248 0.86985584 1 0.121403 -0.000395 0.979182 -0.001 0.130835 -0.000324 1.038979 0.0 0.133646 -0.000242 1.037383 0.0 0.123962 0.128232 -0.000377 1.040799 -0.001
64
+ C C20 1 0.61412812 0.96951160 0.30885043 1 0.700123 -0.002899 3.825065 -0.006 0.658551 0.000209 4.135675 -0.001 0.694591 -0.000246 4.128109 -0.001 0.20936 0.633909 0.000601 4.140247 -0.001
65
+ C C21 1 0.38588469 0.03048824 0.69114651 1 0.700122 0.002891 3.824843 0.006 0.658641 -0.000208 4.135337 0.001 0.694672 0.000248 4.12777 0.001 0.209543 0.634012 -0.000601 4.139915 0.001
66
+ C C22 1 0.48792085 0.87190177 0.32813619 1 -0.269606 0.007365 3.609885 0.008 -0.314824 0.004056 3.857095 0.004 -0.320126 0.002678 3.862255 0.003 -0.156967 -0.311043 0.005111 3.853646 0.005
67
+ C C23 1 0.51207854 0.12811790 0.67186996 1 -0.269457 -0.007333 3.60945 -0.008 -0.3147 -0.004056 3.856693 -0.004 -0.319989 -0.002681 3.861825 -0.003 -0.157002 -0.310923 -0.005113 3.853255 -0.005
68
+ C C24 1 0.29346236 0.99603105 0.37389370 1 -0.12489 0.001851 3.728421 0.003 -0.13535 0.001434 3.965959 0.002 -0.139882 0.000986 3.978589 0.002 -0.062727 -0.132302 0.001783 3.957076 0.002
69
+ C C25 1 0.70654144 0.00396944 0.62611451 1 -0.124798 -0.001841 3.728162 -0.003 -0.1353 -0.001435 3.965871 -0.002 -0.139842 -0.000986 3.978506 -0.002 -0.062668 -0.132253 -0.001784 3.95699 -0.002
70
+ C C26 1 0.20620404 0.86905268 0.42716862 1 0.35783 -0.003353 3.653004 -0.003 0.334194 -0.000352 3.917845 -0.001 0.351549 -0.001231 3.933066 -0.002 0.223582 0.322824 0.000489 3.907385 0.0
71
+ C C27 1 0.79380372 0.13094726 0.57283698 1 0.357752 0.003325 3.652722 0.003 0.333966 0.000351 3.917748 0.001 0.351323 0.00123 3.93296 0.002 0.223419 0.322597 -0.000491 3.907296 0.0
72
+ C C28 1 0.16083385 0.64551156 0.55665754 1 -0.005643 0.004375 3.710103 0.004 -0.045112 0.00232 3.978077 0.002 -0.042744 0.00188 3.995562 0.002 -0.002055 -0.04674 0.002644 3.966651 0.003
73
+ C C29 1 0.83918168 0.35447900 0.44333783 1 -0.005646 -0.004357 3.709907 -0.004 -0.045139 -0.00232 3.97787 -0.002 -0.042773 -0.001881 3.995363 -0.002 -0.002069 -0.04675 -0.002644 3.96642 -0.003
74
+ C C30 1 0.05690839 0.69546300 0.45743450 1 -0.021139 0.001181 3.754837 0.001 -0.053628 0.001707 4.030459 0.001 -0.050569 0.000866 4.050498 0.001 -0.015348 -0.055681 0.00223 4.017543 0.002
75
+ C C31 1 0.94310601 0.30453011 0.54256712 1 -0.021102 -0.001174 3.7548 -0.001 -0.053599 -0.001708 4.030451 -0.001 -0.05054 -0.000865 4.050485 -0.001 -0.015351 -0.055649 -0.002231 4.01754 -0.002
76
+ C C32 1 0.16932391 0.16984746 0.28333614 1 0.340227 -0.003351 3.698823 -0.003 0.313171 -0.00093 3.971425 -0.001 0.328869 -0.001628 3.988646 -0.002 0.218025 0.303206 -0.000361 3.959491 -0.001
77
+ C C33 1 0.83066648 0.83015563 0.71666716 1 0.340399 0.003315 3.698712 0.003 0.313362 0.000932 3.971368 0.001 0.329041 0.001628 3.988586 0.002 0.218114 0.303407 0.000361 3.959441 0.001
78
+ C C34 1 0.95218457 0.37936965 0.15037838 1 -0.017568 0.000615 3.743087 0.001 -0.045541 0.001327 4.011709 0.001 -0.043516 0.000659 4.031914 0.001 -0.007638 -0.047022 0.001669 3.999534 0.002
79
+ C C35 1 0.04779516 0.62062051 0.84963486 1 -0.017514 -0.000613 3.742933 -0.001 -0.045624 -0.001328 4.011523 -0.001 -0.043602 -0.000659 4.031731 -0.001 -0.007657 -0.047058 -0.001669 3.99935 -0.002
80
+ C C36 1 0.05545174 0.46768154 0.16720445 1 0.017262 0.004208 3.674834 0.004 -0.021726 0.002247 3.934709 0.002 -0.018245 0.0019 3.950752 0.002 0.00789 -0.024351 0.00251 3.924977 0.003
81
+ C C37 1 0.94451659 0.53232110 0.83280090 1 0.017206 -0.004205 3.674703 -0.004 -0.02174 -0.002247 3.934578 -0.002 -0.018278 -0.0019 3.950624 -0.002 0.007904 -0.024346 -0.00251 3.924828 -0.003
82
+ C C38 1 0.89907968 0.08906329 0.98993405 1 0.513428 -0.005297 3.922128 -0.009 0.48155 -0.000498 4.222745 -0.003 0.513992 -0.000475 4.22042 -0.003 0.193835 0.458552 -0.000372 4.223031 -0.003
83
+ C C39 1 0.10092460 0.91092790 0.01004492 1 0.513213 0.005293 3.921143 0.009 0.481364 0.000499 4.22175 0.003 0.513805 0.000477 4.219412 0.003 0.19386 0.458339 0.000373 4.22207 0.003
84
+ N N40 1 0.25387872 0.75590551 0.53592637 1 -0.327185 0.002629 3.401168 0.003 -0.266646 0.002339 3.633467 0.003 -0.283384 0.001786 3.64591 0.002 -0.376979 -0.255592 0.002623 3.625545 0.003
85
+ N N41 1 0.74612947 0.24409059 0.46407410 1 -0.327179 -0.002631 3.400993 -0.003 -0.266514 -0.002338 3.633214 -0.003 -0.283255 -0.001786 3.64566 -0.002 -0.376864 -0.25545 -0.002624 3.625272 -0.003
86
+ N N42 1 0.08594727 0.83518734 0.37762933 1 -0.39583 0.067312 3.285492 0.084 -0.35998 0.051283 3.598966 0.067 -0.390335 0.043022 3.614788 0.059 -0.378875 -0.341542 0.054185 3.590195 0.068
87
+ N N43 1 0.91406071 0.16481507 0.62237322 1 -0.395736 -0.067285 3.285516 -0.083 -0.359801 -0.051271 3.598943 -0.067 -0.390135 -0.04301 3.614773 -0.059 -0.378841 -0.341376 -0.054169 3.590201 -0.068
88
+ N N44 1 0.02534693 0.19358837 0.22282656 1 -0.421678 0.062278 3.323607 0.078 -0.38742 0.046091 3.642545 0.062 -0.417712 0.038859 3.660953 0.055 -0.37965 -0.369752 0.047947 3.632576 0.062
89
+ N N45 1 0.97464458 0.80640328 0.77717988 1 -0.421675 -0.062261 3.323438 -0.078 -0.387441 -0.046097 3.642409 -0.062 -0.417717 -0.038863 3.660837 -0.055 -0.379639 -0.369777 -0.047955 3.632443 -0.062
90
+ N N46 1 0.19064748 0.33384629 0.25091629 1 -0.31402 0.001299 3.418055 0.002 -0.250463 0.001258 3.644245 0.002 -0.265918 0.000906 3.656466 0.001 -0.37619 -0.240358 0.001379 3.636403 0.002
91
+ N N47 1 0.80933277 0.66616323 0.74908787 1 -0.314105 -0.001293 3.418156 -0.002 -0.250649 -0.001258 3.644401 -0.002 -0.266059 -0.000906 3.656584 -0.001 -0.376198 -0.240545 -0.00138 3.636565 -0.002
92
+ O O48 1 0.77048872 0.87122581 0.26555629 1 -0.594822 0.070438 2.051948 0.094 -0.567656 0.043848 2.330307 0.064 -0.606553 0.0335 2.321142 0.051 -0.325263 -0.541576 0.049656 2.336716 0.07
93
+ O O49 1 0.22951907 0.12876823 0.73444968 1 -0.594887 -0.07047 2.051602 -0.094 -0.567795 -0.043866 2.329913 -0.064 -0.606681 -0.033513 2.32077 -0.051 -0.325407 -0.541709 -0.049672 2.336329 -0.07
94
+ O O50 1 0.56180774 0.13033972 0.33910910 1 -0.648057 -0.000318 1.941322 0.0 -0.606844 -0.000599 2.170953 0.0 -0.630503 -0.000985 2.157617 -0.001 -0.324219 -0.590169 -0.000348 2.179991 0.0
95
+ O O51 1 0.43821028 0.86968308 0.66087442 1 -0.648049 0.000327 1.941599 0.0 -0.606783 0.000599 2.171112 0.0 -0.630441 0.000987 2.157781 0.001 -0.324182 -0.590103 0.000349 2.180151 0.0
96
+ O O52 1 0.80659933 0.13542919 0.07934008 1 -0.513972 0.097558 2.062559 0.129 -0.500864 0.061666 2.327089 0.089 -0.544265 0.046421 2.320769 0.071 -0.314909 -0.469034 0.06826 2.330234 0.095
97
+ O O53 1 0.19342313 0.86453965 0.92063334 1 -0.513704 -0.097583 2.061276 -0.13 -0.500652 -0.061689 2.325827 -0.089 -0.544041 -0.046443 2.319523 -0.071 -0.314896 -0.468814 -0.068282 2.328979 -0.095
98
+ O O54 1 0.16099668 0.82186999 0.11206232 1 -0.561554 -0.013822 1.997323 -0.017 -0.542415 -0.004803 2.237087 -0.006 -0.572464 -0.002209 2.22629 -0.002 -0.321376 -0.517727 -0.008015 2.242721 -0.01
99
+ O O55 1 0.83901028 0.17814703 0.88791117 1 -0.561548 0.01385 1.997023 0.017 -0.54242 0.004809 2.236794 0.006 -0.572462 0.002211 2.226016 0.002 -0.321302 -0.517736 0.008026 2.242414 0.01
qmof_database/relaxed_structures/qmof-20d767e.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH9C8NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.48902431
5
+ _cell_length_b 7.92367452
6
+ _cell_length_c 10.26852873
7
+ _cell_angle_alpha 114.41132589
8
+ _cell_angle_beta 101.51464327
9
+ _cell_angle_gamma 99.16035233
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH9C8NO6
12
+ _chemical_formula_sum 'Ni2 H18 C16 N2 O12'
13
+ _cell_volume 453.48721153
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
+ Ni Ni0 1 0.20011559 0.24912167 0.30406842 1 0.590834 0.831766 -0.03497 2.276651 -0.019
33
+ Ni Ni1 1 0.79995049 0.75128971 0.69575284 1 0.591455 0.829042 0.035585 2.288523 0.02
34
+ H H2 1 0.39801423 0.61593219 0.43314706 1 0.29846 0.388818 0.000853 0.950303 0.001
35
+ H H3 1 0.60345945 0.38606613 0.56621400 1 0.299157 0.388865 -0.00086 0.94994 -0.001
36
+ H H4 1 0.13867376 0.59185086 0.37531482 1 0.307506 0.39969 0.000313 0.922391 0.0
37
+ H H5 1 0.86284318 0.41182536 0.62545693 1 0.308958 0.399655 -0.000281 0.922839 0.0
38
+ H H6 1 0.90644356 0.22661798 0.42314438 1 0.288522 0.36871 -0.000123 0.979699 0.0
39
+ H H7 1 0.09961080 0.77960658 0.58100248 1 0.288775 0.369366 0.000127 0.977515 0.0
40
+ H H8 1 0.75856148 0.25399519 0.29209458 1 0.294873 0.400837 0.000976 0.92827 0.001
41
+ H H9 1 0.24396854 0.74784096 0.71073034 1 0.293368 0.399257 -0.00094 0.932949 -0.001
42
+ H H10 1 0.93134622 0.07858641 0.72544865 1 0.303919 0.296605 -1.3e-05 0.950744 0.0
43
+ H H11 1 0.06818854 0.92075811 0.27509727 1 0.302703 0.295738 1.5e-05 0.954329 0.0
44
+ H H12 1 0.98370816 0.09208952 0.89620947 1 0.296706 0.299684 -0.000452 0.979069 0.0
45
+ H H13 1 0.01503051 0.90696250 0.10415334 1 0.296065 0.29833 0.000401 0.978381 0.0
46
+ H H14 1 0.19971869 0.34475720 0.88298084 1 0.11047 0.112702 -0.000405 1.010554 0.0
47
+ H H15 1 0.80017410 0.65487701 0.11643116 1 0.110302 0.113022 0.000409 1.010231 0.0
48
+ H H16 1 0.60699889 0.12269639 0.60598887 1 0.109736 0.117352 -0.000268 1.027633 0.0
49
+ H H17 1 0.39705356 0.88159834 0.39548258 1 0.110452 0.118379 0.000262 1.027237 0.0
50
+ H H18 1 0.72758281 0.14291185 0.04013375 1 0.115486 0.133609 1.6e-05 1.000885 0.0
51
+ H H19 1 0.26473802 0.84729560 0.95655003 1 0.114808 0.133928 -8e-06 1.001117 0.0
52
+ C C20 1 0.38152245 0.26753866 0.10795853 1 0.204333 0.551566 -0.000583 4.198022 0.0
53
+ C C21 1 0.61394030 0.72786042 0.88972028 1 0.2033 0.550534 0.000567 4.20023 0.0
54
+ C C22 1 0.45531177 0.24539561 0.97492726 1 -0.014456 -0.017009 0.003914 4.007043 0.005
55
+ C C23 1 0.54143371 0.75037382 0.02342199 1 -0.013543 -0.016134 -0.003808 4.002692 -0.004
56
+ C C24 1 0.33479074 0.28146836 0.86486317 1 -0.082432 -0.123606 -0.013845 3.961415 -0.01
57
+ C C25 1 0.66474325 0.71756366 0.13453378 1 -0.083401 -0.125116 0.013541 3.961816 0.01
58
+ C C26 1 0.38850493 0.23719904 0.73170054 1 -0.018524 -0.027799 -0.001419 4.001975 -0.001
59
+ C C27 1 0.61319011 0.76433846 0.26861278 1 -0.018152 -0.027005 0.00132 4.001335 0.001
60
+ C C28 1 0.24644500 0.25531655 0.60649654 1 0.224417 0.596994 -0.001036 4.14607 0.001
61
+ C C29 1 0.75693481 0.74865723 0.39448839 1 0.222533 0.595355 0.000965 4.145258 -0.001
62
+ C C30 1 0.56620653 0.16099458 0.71053232 1 -0.08274 -0.182472 -0.011839 3.900587 -0.009
63
+ C C31 1 0.43543936 0.84040707 0.28993781 1 -0.082914 -0.183032 0.011632 3.901052 0.009
64
+ C C32 1 0.68876642 0.12786859 0.82127396 1 0.090716 0.283009 0.002046 4.005428 0.003
65
+ C C33 1 0.30972898 0.87000588 0.17813177 1 0.091477 0.284825 -0.001979 4.00533 -0.003
66
+ C C34 1 0.63438266 0.17130159 0.95440776 1 -0.07754 -0.170124 -0.011986 3.865187 -0.009
67
+ C C35 1 0.36119337 0.82291216 0.04362888 1 -0.07826 -0.173498 0.01184 3.860252 0.009
68
+ N N36 1 0.86323288 0.04305332 0.79588960 1 -0.604765 -0.592376 -0.032024 3.490837 -0.029
69
+ N N37 1 0.13584090 0.95543543 0.20406311 1 -0.602637 -0.592166 0.032567 3.485278 0.03
70
+ O O38 1 0.17501612 0.24209045 0.09310880 1 -0.303291 -0.533093 -0.056537 2.247753 -0.059
71
+ O O39 1 0.82067604 0.75534810 0.90461580 1 -0.302999 -0.533227 0.054692 2.249908 0.057
72
+ O O40 1 0.51373463 0.29946281 0.22999773 1 -0.294102 -0.536143 0.022887 2.253156 0.024
73
+ O O41 1 0.48096545 0.69467485 0.76769392 1 -0.294072 -0.537177 -0.020694 2.25873 -0.022
74
+ O O42 1 0.04988615 0.25462729 0.60240085 1 -0.309458 -0.552762 -0.000353 2.176244 -0.001
75
+ O O43 1 0.95426271 0.75213041 0.39944146 1 -0.30938 -0.552845 0.000331 2.173704 0.0
76
+ O O44 1 0.33541871 0.25940682 0.50583681 1 -0.300167 -0.541058 -0.052825 2.395455 -0.056
77
+ O O45 1 0.66771738 0.74279484 0.49460671 1 -0.297735 -0.538203 0.051423 2.394445 0.055
78
+ O O46 1 0.24812385 0.53586860 0.41111143 1 -0.567145 -0.741816 0.023348 2.237437 0.023
79
+ O O47 1 0.75317180 0.46625160 0.58789252 1 -0.56812 -0.7389 -0.023275 2.246725 -0.023
80
+ O O48 1 0.87197493 0.19169200 0.31523976 1 -0.58156 -0.759505 0.029989 2.158543 0.031
81
+ O O49 1 0.13126049 0.81128656 0.68807346 1 -0.581937 -0.762574 -0.029498 2.158133 -0.031
qmof_database/relaxed_structures/qmof-22c6575.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuSiH16C24N4(O4F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.14865810
5
+ _cell_length_b 13.71122773
6
+ _cell_length_c 13.71126637
7
+ _cell_angle_alpha 90.00109925
8
+ _cell_angle_beta 89.99887922
9
+ _cell_angle_gamma 89.99902547
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuSiH16C24N4(O4F3)2
12
+ _chemical_formula_sum 'Cu1 Si1 H16 C24 N4 O8 F6'
13
+ _cell_volume 1531.93383373
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.50002123 0.49998605 0.50000021 1 1.088861 0.56718 0.784879 0.695478 0.730686 2.255669 0.565
35
+ Si Si1 1 0.00002603 0.49999285 0.50000311 1 3.171955 -0.000169 0.244364 1.718152 -0.00029 3.948838 0.0
36
+ H H2 1 0.24260108 0.65479619 0.49999151 1 0.217755 0.002599 0.128542 0.143437 0.00124 1.027141 0.002
37
+ H H3 1 0.75742082 0.65480390 0.49998634 1 0.217633 0.002598 0.12855 0.143336 0.00124 1.027308 0.002
38
+ H H4 1 0.24261429 0.34518278 0.49995937 1 0.21729 0.002598 0.128455 0.143201 0.00124 1.027194 0.002
39
+ H H5 1 0.75743402 0.34516278 0.50009788 1 0.218606 0.002595 0.128455 0.143038 0.00124 1.027494 0.002
40
+ H H6 1 0.24260329 0.50001431 0.65481380 1 0.217354 0.002599 0.12849 0.14318 0.00124 1.027165 0.002
41
+ H H7 1 0.75742548 0.50001692 0.65481374 1 0.217687 0.002597 0.128527 0.14325 0.00124 1.027423 0.002
42
+ H H8 1 0.24260840 0.50003176 0.34519251 1 0.217335 0.002599 0.128499 0.143208 0.00124 1.027161 0.002
43
+ H H9 1 0.75742813 0.49990819 0.34517567 1 0.218434 0.002595 0.128507 0.143106 0.00124 1.027407 0.002
44
+ H H10 1 0.77797617 0.91386959 0.49998652 1 0.590299 0.000481 0.318706 0.332315 0.000351 0.929481 0.0
45
+ H H11 1 0.22199383 0.91385697 0.50005319 1 0.590559 0.000481 0.318863 0.332574 0.000351 0.92943 0.0
46
+ H H12 1 0.77799218 0.08609908 0.50013684 1 0.5908 0.00048 0.319025 0.332853 0.000351 0.92861 0.0
47
+ H H13 1 0.22202580 0.08611782 0.49992783 1 0.590399 0.00048 0.318768 0.33239 0.000351 0.929207 0.0
48
+ H H14 1 0.77799269 0.50002878 0.91387649 1 0.590242 0.000481 0.318753 0.332477 0.000351 0.929274 0.0
49
+ H H15 1 0.22201649 0.49996730 0.91388044 1 0.590178 0.000481 0.318735 0.332484 0.000351 0.929277 0.0
50
+ H H16 1 0.77798671 0.49988300 0.08610976 1 0.59092 0.00048 0.319019 0.332917 0.000351 0.92869 0.0
51
+ H H17 1 0.22201910 0.50007240 0.08613195 1 0.590644 0.00048 0.31885 0.332589 0.000351 0.929192 0.0
52
+ C C18 1 0.35582400 0.69701359 0.49999564 1 0.583509 -0.001401 0.031937 -0.057606 -0.00148 3.880321 -0.001
53
+ C C19 1 0.35151380 0.79869233 0.50000904 1 0.471477 0.005978 0.0984 0.266752 0.003894 4.050875 0.005
54
+ C C20 1 0.49999512 0.85226814 0.50001088 1 0.181773 -0.002947 -0.030114 -0.121815 -0.003355 4.174353 -0.002
55
+ C C21 1 0.64848540 0.79869672 0.50000440 1 0.471345 0.005977 0.098424 0.266778 0.003894 4.050902 0.005
56
+ C C22 1 0.64419418 0.69702022 0.49999397 1 0.583795 -0.001399 0.032021 -0.057325 -0.001479 3.880317 -0.001
57
+ C C23 1 0.49999114 0.95514004 0.50002208 1 -0.191932 -0.001084 -0.044528 -0.107537 -0.001214 4.213849 -0.001
58
+ C C24 1 0.50000224 0.04483425 0.50003304 1 -0.426134 -0.001083 -0.04435 -0.107233 -0.001214 4.213925 -0.001
59
+ C C25 1 0.50001544 0.14770177 0.50003111 1 0.181793 -0.002946 -0.030331 -0.12207 -0.003355 4.174933 -0.002
60
+ C C26 1 0.35153252 0.20127974 0.49999091 1 0.470845 0.005977 0.098732 0.267043 0.003893 4.050144 0.005
61
+ C C27 1 0.35583847 0.30295844 0.49999113 1 0.584671 -0.001404 0.031862 -0.057592 -0.001479 3.879429 -0.001
62
+ C C28 1 0.64420619 0.30294902 0.50006020 1 0.583103 -0.001398 0.031774 -0.057619 -0.001479 3.879264 -0.001
63
+ C C29 1 0.64849553 0.20127028 0.50006431 1 0.469968 0.005977 0.09901 0.267441 0.003892 4.049726 0.005
64
+ C C30 1 0.35582860 0.50001489 0.69703536 1 0.584395 -0.001403 0.031993 -0.057442 -0.001478 3.880042 -0.001
65
+ C C31 1 0.35152805 0.50000714 0.79871089 1 0.470765 0.005977 0.098503 0.266948 0.003893 4.05071 0.005
66
+ C C32 1 0.50001051 0.50000255 0.85228277 1 0.182054 -0.002946 -0.030173 -0.121797 -0.003356 4.174773 -0.002
67
+ C C33 1 0.64849228 0.50000715 0.79870844 1 0.470737 0.005976 0.098515 0.266875 0.003893 4.050445 0.005
68
+ C C34 1 0.64419878 0.50001276 0.69703296 1 0.583876 -0.001401 0.031984 -0.057353 -0.00148 3.880018 -0.001
69
+ C C35 1 0.50000759 0.49999625 0.95514708 1 -0.190978 -0.001084 -0.044575 -0.107445 -0.001215 4.21369 -0.001
70
+ C C36 1 0.50000052 0.49998970 0.04485042 1 -0.426268 -0.001083 -0.044375 -0.107432 -0.001215 4.213911 -0.001
71
+ C C37 1 0.50000741 0.49998413 0.14771327 1 0.18177 -0.002946 -0.03021 -0.121969 -0.003355 4.174981 -0.002
72
+ C C38 1 0.35152809 0.50001307 0.20129708 1 0.471029 0.005977 0.098492 0.266878 0.003893 4.050682 0.005
73
+ C C39 1 0.35583387 0.50000673 0.30297256 1 0.584207 -0.001402 0.031963 -0.057339 -0.001479 3.88019 -0.001
74
+ C C40 1 0.64420037 0.49994553 0.30296068 1 0.583152 -0.001399 0.031952 -0.057192 -0.001479 3.879447 -0.001
75
+ C C41 1 0.64848987 0.49994745 0.20128368 1 0.47023 0.005976 0.098674 0.266969 0.003892 4.050392 0.005
76
+ N N42 1 0.50001165 0.64927975 0.49998997 1 -1.229628 0.09499 -0.326251 -0.16262 0.063284 3.653213 0.083
77
+ N N43 1 0.50002346 0.35069672 0.50002576 1 -1.229245 0.094959 -0.326062 -0.162323 0.063259 3.653123 0.083
78
+ N N44 1 0.50001141 0.50001519 0.64929276 1 -1.229297 0.094986 -0.326083 -0.162381 0.063277 3.653055 0.083
79
+ N N45 1 0.50001633 0.49997367 0.35070765 1 -1.229605 0.094967 -0.326061 -0.162528 0.063266 3.653203 0.083
80
+ O O46 1 0.79682817 0.84355997 0.50000762 1 -1.091609 0.001303 -0.327736 -0.385894 0.000684 2.281452 0.001
81
+ O O47 1 0.20316110 0.84354607 0.50002054 1 -1.095484 0.001306 -0.327852 -0.386082 0.000684 2.281551 0.001
82
+ O O48 1 0.79684209 0.15640925 0.50010896 1 -1.095472 0.001307 -0.328269 -0.386544 0.000684 2.280824 0.001
83
+ O O49 1 0.20317748 0.15642817 0.49994612 1 -1.091619 0.001303 -0.327831 -0.38591 0.000684 2.280963 0.001
84
+ O O50 1 0.79684235 0.50000832 0.84356631 1 -1.095468 0.001307 -0.327875 -0.386195 0.000684 2.281002 0.001
85
+ O O51 1 0.20317282 0.50000099 0.84357048 1 -1.091515 0.001303 -0.327772 -0.386133 0.000684 2.281041 0.001
86
+ O O52 1 0.79683651 0.49990036 0.15642045 1 -1.095655 0.001306 -0.328203 -0.386541 0.000684 2.280886 0.001
87
+ O O53 1 0.20317066 0.50005202 0.15644139 1 -1.091766 0.001303 -0.327893 -0.386137 0.000684 2.281042 0.001
88
+ F F54 1 0.21533632 0.49997284 0.50001134 1 -0.83714 -0.001597 -0.206928 -0.536624 -0.001699 1.310369 -0.001
89
+ F F55 1 0.78472332 0.49999269 0.49998397 1 -0.837584 -0.001598 -0.207027 -0.536748 -0.0017 1.310184 -0.001
90
+ F F56 1 0.00005807 0.58790098 0.41211272 1 -0.828681 0.000183 -0.252952 -0.54161 0.00017 1.060068 0.0
91
+ F F57 1 0.00000011 0.41210586 0.58790953 1 -0.828829 0.000183 -0.252899 -0.541543 0.00017 1.059986 0.0
92
+ F F58 1 0.00002695 0.58789902 0.58789663 1 -0.828748 0.000183 -0.252933 -0.541592 0.00017 1.060022 0.0
93
+ F F59 1 0.00004228 0.41209907 0.41209572 1 -0.828801 0.000183 -0.252941 -0.541499 0.00017 1.060039 0.0
qmof_database/relaxed_structures/qmof-26b83f7.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH4C7O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.98838139
5
+ _cell_length_b 8.45025426
6
+ _cell_length_c 12.82488176
7
+ _cell_angle_alpha 97.47668612
8
+ _cell_angle_beta 90.00222691
9
+ _cell_angle_gamma 90.00056205
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH4C7O2
12
+ _chemical_formula_sum 'Li4 H16 C28 O8'
13
+ _cell_volume 536.01209684
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.59717536 0.35258105 0.49520654 1 0 0.866594 0 0.387262 0 0 0.830438 0 0.487083 0 0 0.839195 0 0.471012 0 0 0.530868 0.824068 0 0.498537 0
49
+ Li Li1 1 0.09717038 0.14742017 0.50479264 1 0 0.866563 0 0.387334 0 0 0.830401 0 0.487173 0 0 0.839157 0 0.471098 0 0 0.53083 0.82403 0 0.498627 0
50
+ Li Li2 1 0.40280848 0.64741403 0.50479331 1 0 0.866572 0 0.387285 0 0 0.830442 0 0.487078 0 0 0.839182 0 0.471011 0 0 0.530862 0.824076 0 0.49853 0
51
+ Li Li3 1 0.90282149 0.85258446 0.49520802 1 0 0.866571 0 0.387312 0 0 0.830418 0 0.487134 0 0 0.83917 0 0.47106 0 0 0.530835 0.82405 0 0.498587 0
52
+ H H4 1 0.39764835 0.57841344 0.27451817 1 0 0.100278 0 0.974581 0 0 0.107319 0 1.041325 0 0 0.110371 0 1.039791 0 0 0.11351 0.105232 0 1.042125 0
53
+ H H5 1 0.89762956 0.92158023 0.72548501 1 0 0.100236 0 0.974485 0 0 0.107223 0 1.041313 0 0 0.110264 0 1.039816 0 0 0.113485 0.105127 0 1.042128 0
54
+ H H6 1 0.60235554 0.42157686 0.72547816 1 0 0.100251 0 0.974546 0 0 0.107294 0 1.041297 0 0 0.110343 0 1.039771 0 0 0.113498 0.105204 0 1.042102 0
55
+ H H7 1 0.10237433 0.07841844 0.27451826 1 0 0.10026 0 0.974479 0 0 0.107269 0 1.041274 0 0 0.110313 0 1.039774 0 0 0.113489 0.105173 0 1.042089 0
56
+ H H8 1 0.36048126 0.63344307 0.09274700 1 0 0.084658 0 0.995887 0 0 0.095155 0 1.059446 0 0 0.097269 0 1.060339 0 0 0.095557 0.093567 0 1.059302 0
57
+ H H9 1 0.86046192 0.86656578 0.90725846 1 0 0.084685 0 0.996026 0 0 0.095177 0 1.059586 0 0 0.097291 0 1.060478 0 0 0.095562 0.093584 0 1.059448 0
58
+ H H10 1 0.63952063 0.36655916 0.90725033 1 0 0.084695 0 0.99591 0 0 0.095189 0 1.05946 0 0 0.097303 0 1.060353 0 0 0.095585 0.093601 0 1.059316 0
59
+ H H11 1 0.13954397 0.13343409 0.09274647 1 0 0.084685 0 0.996028 0 0 0.095212 0 1.05954 0 0 0.097327 0 1.06043 0 0 0.095577 0.093622 0 1.059399 0
60
+ H H12 1 0.65646871 0.33288646 0.05294901 1 0 0.08769 0 0.982435 0 0 0.098149 0 1.045987 0 0 0.100608 0 1.046002 0 0 0.097009 0.096388 0 1.046173 0
61
+ H H13 1 0.15646259 0.16712245 0.94704548 1 0 0.087543 0 0.982282 0 0 0.098056 0 1.045825 0 0 0.100515 0 1.04584 0 0 0.096955 0.096294 0 1.046011 0
62
+ H H14 1 0.34352316 0.66712651 0.94704768 1 0 0.08766 0 0.982504 0 0 0.098159 0 1.046005 0 0 0.10062 0 1.046019 0 0 0.096996 0.096398 0 1.04619 0
63
+ H H15 1 0.84354732 0.83287981 0.05295966 1 0 0.087564 0 0.982348 0 0 0.098111 0 1.045839 0 0 0.10057 0 1.045854 0 0 0.096965 0.09635 0 1.046027 0
64
+ H H16 1 0.69396269 0.28355262 0.23639538 1 0 0.101575 0 0.948748 0 0 0.109907 0 1.012637 0 0 0.112567 0 1.012196 0 0 0.110979 0.107642 0 1.013848 0
65
+ H H17 1 0.19395485 0.21643874 0.76359819 1 0 0.101613 0 0.948996 0 0 0.109913 0 1.012895 0 0 0.112594 0 1.012429 0 0 0.110938 0.107648 0 1.014105 0
66
+ H H18 1 0.30604120 0.71644482 0.76359688 1 0 0.10157 0 0.948744 0 0 0.109895 0 1.012646 0 0 0.112555 0 1.012205 0 0 0.110914 0.107632 0 1.013853 0
67
+ H H19 1 0.80606107 0.78356710 0.23640725 1 0 0.101663 0 0.948888 0 0 0.109857 0 1.0129 0 0 0.11254 0 1.012432 0 0 0.110916 0.107597 0 1.014103 0
68
+ C C20 1 0.09233456 0.38706802 0.37700437 1 0 0.723464 0 3.880449 0 0 0.677771 0 4.173137 0 0 0.71174 0 4.160993 0 0 0.249304 0.654923 0 4.180366 0
69
+ C C21 1 0.59228457 0.11294150 0.62299388 1 0 0.723403 0 3.880344 0 0 0.677799 0 4.172927 0 0 0.71177 0 4.160784 0 0 0.249453 0.654947 0 4.180154 0
70
+ C C22 1 0.90765930 0.61292943 0.62299100 1 0 0.723579 0 3.880403 0 0 0.677934 0 4.173015 0 0 0.711902 0 4.160871 0 0 0.249383 0.655085 0 4.180246 0
71
+ C C23 1 0.40771331 0.88706075 0.37700970 1 0 0.723746 0 3.880031 0 0 0.677986 0 4.172823 0 0 0.711957 0 4.160677 0 0 0.249506 0.655133 0 4.180056 0
72
+ C C24 1 0.04823694 0.42827089 0.26844539 1 0 -0.087071 0 3.739703 0 0 -0.064056 0 3.968942 0 0 -0.072897 0 3.991874 0 0 -0.008733 -0.058195 0 3.953136 0
73
+ C C25 1 0.54823737 0.07169884 0.73154963 1 0 -0.086794 0 3.739247 0 0 -0.063726 0 3.968364 0 0 -0.072567 0 3.991302 0 0 -0.008589 -0.057866 0 3.952553 0
74
+ C C26 1 0.95176093 0.57172417 0.73154901 1 0 -0.087069 0 3.739551 0 0 -0.064088 0 3.968807 0 0 -0.072929 0 3.991736 0 0 -0.008727 -0.058228 0 3.953001 0
75
+ C C27 1 0.45177655 0.92829983 0.26845521 1 0 -0.087059 0 3.739452 0 0 -0.063925 0 3.968604 0 0 -0.072768 0 3.991543 0 0 -0.008729 -0.058066 0 3.952796 0
76
+ C C28 1 0.23239951 0.52747984 0.22586360 1 0 -0.058455 0 3.73823 0 0 -0.081957 0 3.984721 0 0 -0.081332 0 4.005889 0 0 -0.073656 -0.081301 0 3.969726 0
77
+ C C29 1 0.73235435 0.97252184 0.77413545 1 0 -0.058393 0 3.738539 0 0 -0.081897 0 3.985076 0 0 -0.081278 0 4.006242 0 0 -0.073718 -0.081242 0 3.970075 0
78
+ C C30 1 0.76760839 0.47251523 0.77413392 1 0 -0.058362 0 3.738257 0 0 -0.081857 0 3.984728 0 0 -0.081232 0 4.005895 0 0 -0.073666 -0.081203 0 3.969735 0
79
+ C C31 1 0.26765555 0.02747444 0.22586763 1 0 -0.058398 0 3.738636 0 0 -0.081924 0 3.98518 0 0 -0.081305 0 4.006347 0 0 -0.073698 -0.081269 0 3.970179 0
80
+ C C32 1 0.21124736 0.55653215 0.12217816 1 0 -0.114791 0 3.735518 0 0 -0.131186 0 3.981327 0 0 -0.135791 0 4.003609 0 0 -0.089645 -0.128605 0 3.966603 0
81
+ C C33 1 0.71125432 0.94346099 0.87782297 1 0 -0.114675 0 3.734712 0 0 -0.131072 0 3.980537 0 0 -0.135669 0 4.002807 0 0 -0.089511 -0.128491 0 3.965816 0
82
+ C C34 1 0.78875252 0.44346530 0.87781722 1 0 -0.114813 0 3.735489 0 0 -0.131193 0 3.981273 0 0 -0.135797 0 4.003556 0 0 -0.089613 -0.128611 0 3.966547 0
83
+ C C35 1 0.28875358 0.05653887 0.12218040 1 0 -0.114692 0 3.734762 0 0 -0.131123 0 3.980607 0 0 -0.135722 0 4.00288 0 0 -0.089581 -0.128543 0 3.965886 0
84
+ C C36 1 0.00728753 0.48639839 0.05586391 1 0 0.052803 0 3.761378 0 0 0.066168 0 3.993989 0 0 0.06788 0 4.016075 0 0 -0.005213 0.065134 0 3.978804 0
85
+ C C37 1 0.50725640 0.01360917 0.94413836 1 0 0.052591 0 3.76141 0 0 0.065949 0 3.994067 0 0 0.06766 0 4.016152 0 0 -0.005426 0.064916 0 3.978877 0
86
+ C C38 1 0.99271435 0.51360503 0.94413197 1 0 0.052786 0 3.761345 0 0 0.066133 0 3.993965 0 0 0.067845 0 4.016051 0 0 -0.005272 0.0651 0 3.978778 0
87
+ C C39 1 0.49275351 0.98639070 0.05586735 1 0 0.0527 0 3.761505 0 0 0.066076 0 3.994144 0 0 0.067786 0 4.016232 0 0 -0.005312 0.065043 0 3.978954 0
88
+ C C40 1 0.82005165 0.38902171 0.10022339 1 0 -0.123921 0 3.72558 0 0 -0.141204 0 3.974836 0 0 -0.145316 0 3.995175 0 0 -0.090895 -0.138057 0 3.961087 0
89
+ C C41 1 0.32005592 0.11096365 0.89977234 1 0 -0.123697 0 3.726024 0 0 -0.141022 0 3.97526 0 0 -0.145135 0 3.995611 0 0 -0.090808 -0.137872 0 3.961507 0
90
+ C C42 1 0.17994422 0.61098290 0.89977181 1 0 -0.123922 0 3.725624 0 0 -0.141236 0 3.974875 0 0 -0.145349 0 3.995213 0 0 -0.090921 -0.138087 0 3.961123 0
91
+ C C43 1 0.67995198 0.88903740 0.10023036 1 0 -0.123979 0 3.726145 0 0 -0.141317 0 3.975331 0 0 -0.145431 0 3.995681 0 0 -0.090973 -0.138169 0 3.961582 0
92
+ C C44 1 0.83904883 0.36090786 0.20447300 1 0 -0.046224 0 3.721684 0 0 -0.06768 0 3.967995 0 0 -0.066394 0 3.987759 0 0 -0.069941 -0.068992 0 3.955412 0
93
+ C C45 1 0.33900692 0.13908841 0.79552159 1 0 -0.046445 0 3.721258 0 0 -0.067891 0 3.967589 0 0 -0.066621 0 3.987344 0 0 -0.069914 -0.069206 0 3.955012 0
94
+ C C46 1 0.16095106 0.63909078 0.79552169 1 0 -0.046257 0 3.721505 0 0 -0.067696 0 3.96781 0 0 -0.06641 0 3.987573 0 0 -0.069821 -0.069007 0 3.955225 0
95
+ C C47 1 0.66100700 0.86091145 0.20448257 1 0 -0.046275 0 3.721107 0 0 -0.067648 0 3.967419 0 0 -0.066378 0 3.987172 0 0 -0.069742 -0.068964 0 3.954843 0
96
+ O O48 1 0.30282254 0.44167738 0.42541664 1 0 -0.799364 0 1.989932 0 0 -0.753904 0 2.235883 0 0 -0.774039 0 2.220056 0 0 -0.436413 -0.740018 0 2.246181 0
97
+ O O49 1 0.80284499 0.05831619 0.57458264 1 0 -0.799709 0 1.988829 0 0 -0.754266 0 2.234721 0 0 -0.774415 0 2.218903 0 0 -0.436702 -0.74037 0 2.245014 0
98
+ O O50 1 0.69715729 0.55831412 0.57458292 1 0 -0.799511 0 1.989814 0 0 -0.754062 0 2.235726 0 0 -0.774196 0 2.2199 0 0 -0.436506 -0.740172 0 2.246027 0
99
+ O O51 1 0.19715088 0.94168725 0.42541792 1 0 -0.799762 0 1.988781 0 0 -0.754272 0 2.234747 0 0 -0.774421 0 2.218925 0 0 -0.436672 -0.740375 0 2.245043 0
100
+ O O52 1 0.92724185 0.29396235 0.41507094 1 0 -0.787236 0 1.937967 0 0 -0.744928 0 2.180527 0 0 -0.763861 0 2.163229 0 0 -0.422708 -0.731786 0 2.191878 0
101
+ O O53 1 0.42725991 0.20602401 0.58492647 1 0 -0.786915 0 1.938949 0 0 -0.744659 0 2.18153 0 0 -0.763584 0 2.164224 0 0 -0.422583 -0.731525 0 2.192886 0
102
+ O O54 1 0.07273598 0.70603510 0.58492209 1 0 -0.787163 0 1.937977 0 0 -0.744882 0 2.180529 0 0 -0.763805 0 2.16322 0 0 -0.42268 -0.731742 0 2.191885 0
103
+ O O55 1 0.57272594 0.79397467 0.41507993 1 0 -0.787043 0 1.938849 0 0 -0.744733 0 2.181477 0 0 -0.763651 0 2.164167 0 0 -0.42261 -0.7316 0 2.192837 0
qmof_database/relaxed_structures/qmof-2855399.cif ADDED
@@ -0,0 +1,153 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H17(C7O3)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.57578012
5
+ _cell_length_b 18.93850207
6
+ _cell_length_c 18.80430026
7
+ _cell_angle_alpha 109.87567941
8
+ _cell_angle_beta 109.06150931
9
+ _cell_angle_gamma 109.30638289
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H17(C7O3)4
12
+ _chemical_formula_sum 'Zn6 H34 C56 O24'
13
+ _cell_volume 5102.92206336
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 0.50201575 0.93783714 0.93628178 1 1.303726 0 0.715944 0.940947 0 2.183566 0
35
+ Zn Zn1 1 0.50835368 0.06088245 0.06746609 1 1.302771 0 0.715794 0.947054 0 2.138826 0
36
+ Zn Zn2 1 0.06340476 0.06219771 0.50399966 1 1.308933 0 0.717565 0.946296 0 2.168794 0
37
+ Zn Zn3 1 0.93455754 0.93809470 0.49913459 1 1.30522 0 0.717106 0.948811 0 2.14307 0
38
+ Zn Zn4 1 0.06495311 0.50449542 0.06628911 1 1.307211 0 0.717439 0.945011 0 2.15606 0
39
+ Zn Zn5 1 0.93755867 0.49979733 0.94053945 1 1.303641 0 0.717147 0.945003 0 2.146395 0
40
+ H H6 1 0.91126070 0.14070638 0.32111394 1 0.124728 0 0.115373 0.114157 0 0.967459 0
41
+ H H7 1 0.90536944 0.38765406 0.18229354 1 0.076884 0 0.106612 0.111369 0 0.989037 0
42
+ H H8 1 0.71366096 0.25644251 0.83908865 1 0.05416 0 0.097495 0.109375 0 0.982447 0
43
+ H H9 1 0.78564917 0.95637328 0.27187571 1 0.091114 0 0.111688 0.129661 0 0.98281 0
44
+ H H10 1 0.76475573 0.19142642 0.83855083 1 0.04663 0 0.09577 0.103395 0 0.989163 0
45
+ H H11 1 0.58763683 0.14648149 0.83437192 1 0.065407 0 0.097238 0.105589 0 0.983565 0
46
+ H H12 1 0.63951059 0.08234484 0.83543914 1 0.05851 0 0.099205 0.111529 0 0.979374 0
47
+ H H13 1 0.82439054 0.09796533 0.62627427 1 0.070142 0 0.107073 0.112083 0 0.989046 0
48
+ H H14 1 0.82782173 0.22430633 0.72909273 1 0.089134 0 0.104771 0.107135 0 1.000839 0
49
+ H H15 1 0.16887675 0.42115445 0.84630558 1 0.027225 0 0.094573 0.09924 0 0.99434 0
50
+ H H16 1 0.17840613 0.37496473 0.91501654 1 0.061202 0 0.099213 0.111041 0 0.979411 0
51
+ H H17 1 0.21668845 0.73388551 0.82513232 1 0.028373 0 0.095627 0.102424 0 0.994987 0
52
+ H H18 1 0.16287347 0.29673939 0.73368562 1 0.061594 0 0.097589 0.108842 0 0.981438 0
53
+ H H19 1 0.17455413 0.25163625 0.80320824 1 0.043255 0 0.097854 0.106759 0 0.981175 0
54
+ H H20 1 0.82413599 0.72011742 0.22631879 1 0.084334 0 0.106751 0.111952 0 0.989891 0
55
+ H H21 1 0.76053078 0.11720172 0.22623450 1 0.096618 0 0.112661 0.112641 0 0.974009 0
56
+ H H22 1 0.82142125 0.61967895 0.09837519 1 0.071138 0 0.107565 0.112555 0 0.988255 0
57
+ H H23 1 0.16539146 0.74273776 0.29178400 1 0.0467 0 0.097598 0.10921 0 0.980542 0
58
+ H H24 1 0.16953338 0.81048062 0.24472810 1 0.050833 0 0.095655 0.102675 0 0.990416 0
59
+ H H25 1 0.16994944 0.85197752 0.41808975 1 0.038308 0 0.095942 0.102123 0 0.986618 0
60
+ H H26 1 0.17201949 0.91868221 0.37005074 1 0.059179 0 0.099246 0.111246 0 0.978375 0
61
+ H H27 1 0.72882046 0.93476656 0.11842456 1 0.089124 0 0.114091 0.1346 0 0.980469 0
62
+ H H28 1 0.39859169 0.13351782 0.86819742 1 0.088049 0 0.106202 0.11171 0 0.98806 0
63
+ H H29 1 0.37369463 0.90644039 0.17267530 1 0.115629 0 0.107303 0.112473 0 0.989719 0
64
+ H H30 1 0.26950527 0.78252986 0.17052982 1 0.080185 0 0.104 0.105038 0 1.003532 0
65
+ H H31 1 0.17542950 0.57136989 0.84300246 1 0.022765 0 0.094709 0.099221 0 0.99513 0
66
+ H H32 1 0.10233654 0.61291671 0.82140065 1 0.076667 0 0.099176 0.110454 0 0.979363 0
67
+ H H33 1 0.29062344 0.69400442 0.84965783 1 0.064934 0 0.098822 0.11039 0 0.980344 0
68
+ H H34 1 0.29394630 0.14468272 0.75663733 1 0.090383 0 0.105095 0.108829 0 0.994659 0
69
+ H H35 1 0.06516928 0.80827154 0.61080765 1 0.05488 0 0.099433 0.111076 0 0.978767 0
70
+ H H36 1 0.11800110 0.80078957 0.54677563 1 0.055615 0 0.096375 0.103096 0 0.986723 0
71
+ H H37 1 0.17698893 0.79580850 0.71729751 1 0.048833 0 0.094954 0.099343 0 0.994726 0
72
+ H H38 1 0.23107581 0.79000350 0.65431437 1 0.064263 0 0.097947 0.107685 0 0.981964 0
73
+ H H39 1 0.77689680 0.28614094 0.17843022 1 0.068533 0 0.104899 0.108805 0 0.993352 0
74
+ C C40 1 0.39693356 0.90802688 0.03423053 1 1.559313 0 0.222941 0.614169 0 4.136188 0
75
+ C C41 1 0.32784846 0.99388728 0.80202528 1 -0.003368 0 -0.010734 -0.060774 0 3.970678 0
76
+ C C42 1 0.34059651 0.07481839 0.81114367 1 0.007421 0 -0.085892 -0.109009 0 3.991447 0
77
+ C C43 1 0.63356659 0.97759290 0.07789227 1 1.522904 0 0.209879 0.64121 0 4.152975 0
78
+ C C44 1 0.28111062 0.08123696 0.74873713 1 -0.102812 0 -0.085419 -0.106773 0 3.995543 0
79
+ C C45 1 0.20267138 0.00754123 0.67646624 1 0.018938 0 -0.012546 -0.068313 0 3.975822 0
80
+ C C46 1 0.19036125 0.92801036 0.66863990 1 -0.002584 0 -0.005793 0.057163 0 3.887161 0
81
+ C C47 1 0.12907500 0.83081423 0.61348184 1 -0.04373 0 -0.148814 -0.194524 0 3.874534 0
82
+ C C48 1 0.19978692 0.82342939 0.68087144 1 -0.033988 0 -0.150195 -0.196593 0 3.882269 0
83
+ C C49 1 0.70260448 0.20062776 0.96275851 1 -0.047277 0 -0.004208 0.060896 0 3.887543 0
84
+ C C50 1 0.70120728 0.20795221 0.03849839 1 -0.060465 0 -0.012551 -0.067177 0 3.98106 0
85
+ C C51 1 0.33280418 0.83777173 0.03621554 1 0.023791 0 -0.014562 -0.077259 0 3.979218 0
86
+ C C52 1 0.77571623 0.27788712 0.11771471 1 0.003044 0 -0.085501 -0.107231 0 3.9908 0
87
+ C C53 1 0.84792092 0.33552635 0.11985745 1 0.005728 0 -0.084427 -0.106342 0 3.987705 0
88
+ C C54 1 0.84709476 0.32913644 0.04265656 1 -0.047896 0 -0.011172 -0.066423 0 3.978537 0
89
+ C C55 1 0.62626380 0.14200239 0.03380943 1 1.555642 0 0.217837 0.607241 0 4.146523 0
90
+ C C56 1 0.77220732 0.26086547 0.96484867 1 0.005402 0 -0.00566 0.059252 0 3.888756 0
91
+ C C57 1 0.72956288 0.21739395 0.86653710 1 0.009023 0 -0.150375 -0.195617 0 3.87497 0
92
+ C C58 1 0.65058666 0.14861954 0.86414420 1 -0.019032 0 -0.150789 -0.198433 0 3.8764 0
93
+ C C59 1 0.96628236 0.08956909 0.61155519 1 1.548469 0 0.223085 0.616138 0 4.133103 0
94
+ C C60 1 0.91674174 0.02589078 0.38065554 1 1.525774 0 0.209997 0.639778 0 4.158245 0
95
+ C C61 1 0.96943553 0.86046334 0.37927524 1 1.536186 0 0.220085 0.611946 0 4.140381 0
96
+ C C62 1 0.32848772 0.84513531 0.11173806 1 -0.063038 0 -0.082426 -0.098903 0 3.981711 0
97
+ C C63 1 0.13548414 0.01464140 0.61410989 1 1.541076 0 0.222226 0.614687 0 4.13713 0
98
+ C C64 1 0.96507131 0.61213498 0.08798479 1 1.547989 0 0.22031 0.611603 0 4.142495 0
99
+ C C65 1 0.13955268 0.62231977 0.02811542 1 1.548367 0 0.224999 0.620471 0 4.129245 0
100
+ C C66 1 0.97372009 0.37930769 0.86588763 1 1.528068 0 0.224246 0.617128 0 4.131445 0
101
+ C C67 1 0.39061685 0.98688931 0.86883817 1 1.547892 0 0.223349 0.616445 0 4.133563 0
102
+ C C68 1 0.91720176 0.39332512 0.04028929 1 1.5254 0 0.220692 0.612436 0 4.14036 0
103
+ C C69 1 0.04240969 0.23693263 0.74000194 1 0.023472 0 -0.004187 0.063338 0 3.890307 0
104
+ C C70 1 0.96438444 0.16005021 0.67597932 1 -0.062585 0 -0.012551 -0.071795 0 3.977071 0
105
+ C C71 1 0.88710281 0.15678104 0.67506287 1 -0.001229 0 -0.083036 -0.101286 0 3.984376 0
106
+ C C72 1 0.88913480 0.22797992 0.73357138 1 -0.030015 0 -0.085689 -0.112566 0 3.989484 0
107
+ C C73 1 0.26903989 0.77529970 0.11028377 1 0.000736 0 -0.085664 -0.110962 0 3.986385 0
108
+ C C74 1 0.96891822 0.30443866 0.79958672 1 -0.033294 0 -0.010382 -0.060578 0 3.968914 0
109
+ C C75 1 0.04493652 0.30577239 0.80154035 1 0.003078 0 -0.006399 0.053308 0 3.892444 0
110
+ C C76 1 0.14405270 0.36061145 0.84776346 1 -0.015886 0 -0.150171 -0.19571 0 3.878582 0
111
+ C C77 1 0.14105110 0.28267432 0.77736147 1 -0.001599 0 -0.150218 -0.196688 0 3.878667 0
112
+ C C78 1 0.04202142 0.80164911 0.30366126 1 0.050624 0 -0.006772 0.054537 0 3.895505 0
113
+ C C79 1 0.85173371 0.07734120 0.28275306 1 -0.067248 0 -0.064826 -0.024689 0 3.969551 0
114
+ C C80 1 0.96528993 0.79534954 0.30407696 1 -0.047136 0 -0.011594 -0.064974 0 3.976766 0
115
+ C C81 1 0.88566596 0.72735151 0.22852171 1 0.008531 0 -0.084835 -0.107802 0 3.985289 0
116
+ C C82 1 0.88413431 0.67041218 0.15649370 1 -0.041289 0 -0.083078 -0.103089 0 3.984878 0
117
+ C C83 1 0.96220782 0.67565242 0.15821134 1 0.016081 0 -0.012008 -0.069406 0 3.980998 0
118
+ C C84 1 0.20711671 0.69577826 0.03235839 1 -0.028521 0 -0.008684 -0.059253 0 3.967881 0
119
+ C C85 1 0.04034686 0.74208975 0.23398809 1 -0.081925 0 -0.004661 0.060443 0 3.894599 0
120
+ C C86 1 0.13942453 0.78360684 0.27766641 1 -0.002761 0 -0.151561 -0.195646 0 3.876858 0
121
+ C C87 1 0.14150375 0.85180859 0.35674336 1 -0.045736 0 -0.149855 -0.195142 0 3.87484 0
122
+ C C88 1 0.84770258 0.01638563 0.30531018 1 -0.016312 0 -0.086564 -0.21853 0 3.890213 0
123
+ C C89 1 0.77404063 0.06347108 0.21430682 1 -0.152665 0 -0.06529 -0.019282 0 3.974806 0
124
+ C C90 1 0.71602369 0.98844275 0.13846894 1 0.082822 0 -0.089298 -0.231536 0 3.884927 0
125
+ C C91 1 0.27330285 0.75780324 0.96040016 1 -0.060525 0 -0.003154 0.065695 0 3.888874 0
126
+ C C92 1 0.21069922 0.68998924 0.95794632 1 -0.016258 0 -0.007127 0.052278 0 3.896112 0
127
+ C C93 1 0.17048174 0.63052256 0.86115311 1 -0.031554 0 -0.151253 -0.196978 0 3.879777 0
128
+ C C94 1 0.24234769 0.70719363 0.86426793 1 -0.013908 0 -0.150493 -0.196263 0 3.883158 0
129
+ C C95 1 0.25248240 0.92138311 0.72816672 1 -0.032555 0 -0.006848 0.052294 0 3.895129 0
130
+ O O96 1 0.41610646 0.88377907 0.97449177 1 -1.177819 0 -0.309655 -0.568094 0 2.333706 0
131
+ O O97 1 0.90905453 0.57947876 0.00745899 1 -1.125092 0 -0.319481 -0.52848 0 2.204574 0
132
+ O O98 1 0.16584918 0.59849373 0.08347937 1 -1.123531 0 -0.317477 -0.528265 0 2.231465 0
133
+ O O99 1 0.42816099 0.98766794 0.09052845 1 -1.138032 0 -0.318369 -0.528652 0 2.218768 0
134
+ O O100 1 0.06075672 0.58816649 0.96912354 1 -1.168341 0 -0.30998 -0.565552 0 2.284036 0
135
+ O O101 1 0.03397403 0.41445400 0.94390463 1 -1.174372 0 -0.31043 -0.566766 0 2.293156 0
136
+ O O102 1 0.91794960 0.40362767 0.84000588 1 -1.123441 0 -0.318188 -0.528964 0 2.23102 0
137
+ O O103 1 0.99864909 0.42581190 0.09529776 1 -1.130849 0 -0.320221 -0.5297 0 2.204085 0
138
+ O O104 1 0.89065726 0.41163208 0.98127046 1 -1.171158 0 -0.308565 -0.570516 0 2.3305 0
139
+ O O105 1 0.59680919 0.92148036 0.99622530 1 -1.129862 0 -0.327721 -0.53619 0 2.189614 0
140
+ O O106 1 0.60332233 0.02360902 0.10920668 1 -1.178828 0 -0.315488 -0.580953 0 2.310048 0
141
+ O O107 1 0.91035719 0.00988921 0.58036829 1 -1.137004 0 -0.318185 -0.529741 0 2.211081 0
142
+ O O108 1 0.58983412 0.06512585 0.97189472 1 -1.17505 0 -0.308665 -0.567283 0 2.312291 0
143
+ O O109 1 0.60300824 0.16582676 0.09144049 1 -1.13342 0 -0.321486 -0.531777 0 2.220101 0
144
+ O O110 1 0.41157595 0.92897010 0.83979439 1 -1.134453 0 -0.31795 -0.52969 0 2.236515 0
145
+ O O111 1 0.41828865 0.03710530 0.94832780 1 -1.167336 0 -0.310579 -0.564587 0 2.288571 0
146
+ O O112 1 0.02592367 0.11424650 0.59212112 1 -1.178874 0 -0.310323 -0.570716 0 2.332488 0
147
+ O O113 1 0.99831822 0.08125325 0.41405897 1 -1.131438 0 -0.324098 -0.537203 0 2.194047 0
148
+ O O114 1 0.88869051 0.97612531 0.40838792 1 -1.165733 0 -0.316723 -0.576932 0 2.30065 0
149
+ O O115 1 0.02996767 0.93796494 0.41470825 1 -1.17307 0 -0.310045 -0.568165 0 2.311753 0
150
+ O O116 1 0.91308803 0.83514997 0.40352259 1 -1.124139 0 -0.319042 -0.530075 0 2.22131 0
151
+ O O117 1 0.16295314 0.07247866 0.59336645 1 -1.134593 0 -0.319856 -0.533655 0 2.23973 0
152
+ O O118 1 0.05552493 0.96267796 0.58578641 1 -1.163894 0 -0.310314 -0.564339 0 2.29662 0
153
+ O O119 1 0.02554607 0.59432468 0.11345383 1 -1.175084 0 -0.309039 -0.571462 0 2.337795 0
qmof_database/relaxed_structures/qmof-2b58edc.cif ADDED
@@ -0,0 +1,198 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Co3H70C64(N2O5)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.50863058
5
+ _cell_length_b 10.11821496
6
+ _cell_length_c 19.38050036
7
+ _cell_angle_alpha 75.96229980
8
+ _cell_angle_beta 81.26198130
9
+ _cell_angle_gamma 87.52363723
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Co3H70C64(N2O5)4
12
+ _chemical_formula_sum 'Co3 H70 C64 N8 O20'
13
+ _cell_volume 1787.88621790
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
+ Co Co0 1 0.69062183 0.38732619 0.72721883 1 1.114637 0.974 0.635705 0.65299 1.042618 2.90146 0.963
35
+ Co Co1 1 0.31165734 0.61919770 0.27056711 1 1.261417 2.602792 0.660834 0.84589 2.816581 2.484115 2.58
36
+ Co Co2 1 0.00123785 0.00116002 0.99961539 1 1.301344 2.641447 0.617703 1.045076 2.847078 2.210203 2.624
37
+ H H3 1 0.70140195 0.91648101 0.75365259 1 0.109796 4.2e-05 0.10836 0.119916 1.3e-05 1.002515 0.0
38
+ H H4 1 0.29799975 0.09014415 0.24814801 1 0.080479 0.000597 0.107927 0.120232 0.000323 1.005949 0.0
39
+ H H5 1 0.73308471 0.17770584 0.54162602 1 0.10527 0.000401 0.106348 0.115973 0.00024 1.063173 0.0
40
+ H H6 1 0.25887695 0.81884971 0.45751714 1 0.093495 0.000488 0.106105 0.116588 0.000275 1.060266 0.0
41
+ H H7 1 0.76261189 0.74064006 0.56927192 1 0.099801 3.3e-05 0.112969 0.134212 -2.2e-05 1.003778 0.0
42
+ H H8 1 0.23112690 0.25481122 0.43623525 1 0.117633 0.000181 0.113049 0.133847 2.6e-05 1.001967 0.0
43
+ H H9 1 0.84913567 0.16712927 0.43477194 1 0.067807 -3e-06 0.105517 0.079312 -1.9e-05 0.96958 0.0
44
+ H H10 1 0.14812274 0.82455865 0.56773110 1 0.053522 2e-06 0.105174 0.077795 -1.8e-05 0.96982 0.0
45
+ H H11 1 0.65994960 0.15170644 0.44366997 1 0.056614 -8e-06 0.105153 0.075611 -1.2e-05 1.001265 0.0
46
+ H H12 1 0.33712372 0.84390656 0.55717245 1 0.061768 -5e-06 0.104425 0.073047 -1.4e-05 1.009077 0.0
47
+ H H13 1 0.54912594 0.08681368 0.35050557 1 0.073286 0.000111 0.09772 0.098441 2.4e-05 1.037434 0.0
48
+ H H14 1 0.44933976 0.90997470 0.64941762 1 0.078237 0.000108 0.096596 0.097012 4.1e-05 1.040038 0.0
49
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50
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+ O O152 1 0.31560720 0.70571188 0.35998686 1 -1.142305 0.082475 -0.305341 -0.531469 0.042247 2.270739 0.071
187
+ O O153 1 0.93650583 0.01784274 0.10509707 1 -1.178973 0.05605 -0.330856 -0.614491 0.028889 2.335553 0.05
188
+ O O154 1 0.06604309 0.98612928 0.89440539 1 -1.181043 0.057088 -0.332063 -0.612284 0.02957 2.337111 0.051
189
+ O O155 1 0.71072040 0.09585601 0.09718298 1 -1.157689 0.001331 -0.325086 -0.536876 -3.1e-05 2.128519 0.001
190
+ O O156 1 0.29119556 0.90652482 0.90271015 1 -1.166539 0.001292 -0.325061 -0.538108 -2.8e-05 2.126394 0.001
191
+ O O157 1 0.77078259 0.96916875 0.47312190 1 -1.045814 -2.4e-05 -0.18008 -0.199057 -3.7e-05 2.501418 0.0
192
+ O O158 1 0.22205096 0.02413381 0.52923741 1 -1.069202 0.000265 -0.182013 -0.201623 0.000125 2.510458 0.0
193
+ O O159 1 0.73389790 0.39992994 0.83606355 1 -1.228365 0.056314 -0.565023 -0.742401 0.028645 2.13603 0.046
194
+ O O160 1 0.27611909 0.59487241 0.16944551 1 -1.23236 0.065634 -0.564474 -0.751371 0.034097 2.167613 0.052
195
+ O O161 1 0.12007314 0.17950818 0.00382548 1 -1.225536 0.050278 -0.5803 -0.771625 0.025714 2.175162 0.042
196
+ O O162 1 0.88595027 0.81946586 0.99431404 1 -1.237326 0.048927 -0.581039 -0.77185 0.024994 2.170759 0.041
197
+ O O163 1 0.82230634 0.11181470 0.96844517 1 -1.208909 0.066402 -0.566685 -0.760526 0.034445 2.11575 0.051
198
+ O O164 1 0.17821573 0.88681202 0.03208777 1 -1.229212 0.064647 -0.564401 -0.758408 0.033565 2.112824 0.05
qmof_database/relaxed_structures/qmof-2c19356.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeH14PtC20(N5O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.96099560
5
+ _cell_length_b 7.25006217
6
+ _cell_length_c 21.70641948
7
+ _cell_angle_alpha 99.57013335
8
+ _cell_angle_beta 89.99902038
9
+ _cell_angle_gamma 89.99983251
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeH14PtC20(N5O)2
12
+ _chemical_formula_sum 'Fe2 H28 Pt2 C40 N20 O4'
13
+ _cell_volume 1080.22613535
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 0.99997334 0.50002722 0.50000067 1 0 0.592805 0 3.521534 0 0 0.582236 0 3.994279 0 0 0.608039 0 3.950201 0 0 0.918459 0.574648 0 4.013998 0
49
+ Fe Fe1 1 0.50001545 0.49999528 0.99999963 1 0 0.592919 0 3.521866 0 0 0.582349 0 3.994557 0 0 0.608113 0 3.95054 0 0 0.918754 0.574723 0 4.014498 0
50
+ H H2 1 0.01952018 0.28678160 0.61804606 1 0 0.118886 0 0.912127 0 0 0.130053 0 0.968795 0 0 0.132274 0 0.965612 0 0 0.152622 0.128499 0 0.971008 0
51
+ H H3 1 0.51950980 0.71323097 0.88194983 1 0 0.119034 0 0.911998 0 0 0.130229 0 0.968604 0 0 0.132456 0 0.965411 0 0 0.152666 0.128666 0 0.970836 0
52
+ H H4 1 0.98045317 0.71324340 0.38194623 1 0 0.119169 0 0.912086 0 0 0.130308 0 0.968744 0 0 0.132529 0 0.965561 0 0 0.15269 0.128749 0 0.970965 0
53
+ H H5 1 0.48049803 0.28676896 0.11805123 1 0 0.118954 0 0.912117 0 0 0.130153 0 0.968718 0 0 0.132376 0 0.96553 0 0 0.152642 0.128596 0 0.970949 0
54
+ H H6 1 0.03546344 0.73574823 0.79965566 1 0 0.100413 0 0.992984 0 0 0.109485 0 1.059182 0 0 0.112965 0 1.057 0 0 0.100458 0.106954 0 1.060924 0
55
+ H H7 1 0.53546429 0.26422935 0.70034422 1 0 0.100321 0 0.9929 0 0 0.109357 0 1.059152 0 0 0.112836 0 1.056971 0 0 0.100431 0.106833 0 1.0609 0
56
+ H H8 1 0.96455445 0.26421674 0.20034349 1 0 0.100269 0 0.992891 0 0 0.109368 0 1.059086 0 0 0.112846 0 1.056907 0 0 0.100443 0.106842 0 1.060834 0
57
+ H H9 1 0.46453061 0.73576920 0.29965768 1 0 0.100395 0 0.992767 0 0 0.109447 0 1.059006 0 0 0.112926 0 1.056828 0 0 0.100479 0.10692 0 1.060751 0
58
+ H H10 1 0.90279386 0.17360314 0.70788614 1 0 0.129597 0 0.934423 0 0 0.144017 0 0.987714 0 0 0.14752 0 0.985663 0 0 0.113676 0.141463 0 0.989405 0
59
+ H H11 1 0.40277160 0.82637514 0.79211135 1 0 0.12956 0 0.934407 0 0 0.143972 0 0.987698 0 0 0.147475 0 0.985647 0 0 0.11369 0.141415 0 0.989382 0
60
+ H H12 1 0.09719674 0.82637854 0.29210793 1 0 0.129576 0 0.93435 0 0 0.143992 0 0.98765 0 0 0.147497 0 0.985594 0 0 0.113672 0.141441 0 0.989335 0
61
+ H H13 1 0.59725922 0.17363318 0.20788878 1 0 0.129591 0 0.934521 0 0 0.143952 0 0.987868 0 0 0.147459 0 0.985814 0 0 0.113644 0.141393 0 0.989553 0
62
+ H H14 1 0.91346052 0.82579900 0.72154240 1 0 0.108066 0 0.963072 0 0 0.11585 0 1.026121 0 0 0.118176 0 1.023551 0 0 0.136293 0.114249 0 1.027846 0
63
+ H H15 1 0.41350417 0.17417654 0.77846594 1 0 0.108115 0 0.96279 0 0 0.115738 0 1.026085 0 0 0.11805 0 1.023509 0 0 0.136278 0.11414 0 1.027807 0
64
+ H H16 1 0.08652863 0.17418987 0.27847049 1 0 0.108099 0 0.962839 0 0 0.115845 0 1.025972 0 0 0.118171 0 1.023402 0 0 0.136275 0.114241 0 1.027707 0
65
+ H H17 1 0.58651228 0.82581780 0.22153481 1 0 0.10818 0 0.962949 0 0 0.115834 0 1.026159 0 0 0.118156 0 1.023588 0 0 0.136321 0.114234 0 1.027881 0
66
+ H H18 1 0.95783206 0.29698628 0.90842604 1 0 0.114656 0 0.974362 0 0 0.123115 0 1.04092 0 0 0.125576 0 1.040229 0 0 0.103143 0.121329 0 1.041691 0
67
+ H H19 1 0.45781965 0.70298051 0.59157237 1 0 0.114696 0 0.974179 0 0 0.123141 0 1.040732 0 0 0.125625 0 1.040021 0 0 0.103165 0.121356 0 1.041501 0
68
+ H H20 1 0.04216571 0.70297026 0.09157035 1 0 0.114613 0 0.974255 0 0 0.123075 0 1.04079 0 0 0.125558 0 1.040079 0 0 0.103149 0.121292 0 1.041561 0
69
+ H H21 1 0.54219536 0.29700679 0.40842431 1 0 0.11465 0 0.974247 0 0 0.123116 0 1.040797 0 0 0.125601 0 1.040082 0 0 0.103127 0.121335 0 1.041558 0
70
+ H H22 1 0.02506861 0.62829081 0.90242130 1 0 0.089559 0 0.979487 0 0 0.096471 0 1.047324 0 0 0.098466 0 1.045796 0 0 0.096627 0.095024 0 1.048599 0
71
+ H H23 1 0.52507042 0.37169245 0.59758218 1 0 0.089636 0 0.979407 0 0 0.096536 0 1.047277 0 0 0.098543 0 1.045709 0 0 0.096636 0.095087 0 1.048551 0
72
+ H H24 1 0.97494928 0.37167696 0.09757939 1 0 0.089704 0 0.97943 0 0 0.096592 0 1.047296 0 0 0.098594 0 1.045736 0 0 0.096667 0.095141 0 1.048577 0
73
+ H H25 1 0.47493597 0.62830333 0.40242234 1 0 0.089634 0 0.979409 0 0 0.096578 0 1.047216 0 0 0.098583 0 1.04565 0 0 0.096661 0.095124 0 1.048493 0
74
+ H H26 1 0.87853352 0.01668308 0.85417519 1 0 0.384668 0 0.823306 0 0 0.363105 0 0.894382 0 0 0.372483 0 0.88236 0 0 0.329239 0.355968 0 0.90378 0
75
+ H H27 1 0.37850439 0.98329956 0.64582544 1 0 0.384775 0 0.823205 0 0 0.363247 0 0.894212 0 0 0.372621 0 0.882202 0 0 0.329301 0.356114 0 0.903597 0
76
+ H H28 1 0.12146425 0.98329721 0.14581927 1 0 0.384609 0 0.823336 0 0 0.363062 0 0.894392 0 0 0.37244 0 0.882375 0 0 0.329201 0.355926 0 0.903791 0
77
+ H H29 1 0.62151493 0.01669894 0.35417232 1 0 0.384673 0 0.823201 0 0 0.363164 0 0.894177 0 0 0.372534 0 0.882178 0 0 0.329302 0.356029 0 0.903562 0
78
+ Pt Pt30 1 0.49997234 0.00003383 0.50000676 1 0 0.046268 0 4.125127 0 0 0.046171 0 4.740149 0 0 0.046483 0 4.689485 0 0 0.50795 0.044131 0 4.781932 0
79
+ Pt Pt31 1 0.00001295 0.99999431 0.99999653 1 0 0.046131 0 4.125293 0 0 0.046114 0 4.740222 0 0 0.046428 0 4.689548 0 0 0.508045 0.044031 0 4.782251 0
80
+ C C32 1 0.69486866 0.80003360 0.49607674 1 0 0.055568 0 3.582799 0 0 0.032959 0 3.940389 0 0 0.044736 0 3.942629 0 0 -0.007546 0.025234 0 3.940502 0
81
+ C C33 1 0.19489700 0.19999437 0.00392310 1 0 0.055739 0 3.583216 0 0 0.033111 0 3.940805 0 0 0.044894 0 3.943044 0 0 -0.007409 0.025344 0 3.941098 0
82
+ C C34 1 0.30508458 0.20003350 0.50393119 1 0 0.055503 0 3.583889 0 0 0.032877 0 3.941474 0 0 0.04466 0 3.943712 0 0 -0.007521 0.02508 0 3.941694 0
83
+ C C35 1 0.80511370 0.79999154 0.99607443 1 0 0.055612 0 3.583324 0 0 0.032985 0 3.940911 0 0 0.044762 0 3.943148 0 0 -0.007445 0.025232 0 3.941193 0
84
+ C C36 1 0.99364321 0.43542551 0.63056975 1 0 0.152878 0 3.578808 0 0 0.090172 0 3.848552 0 0 0.104403 0 3.859776 0 0 0.163644 0.081027 0 3.840656 0
85
+ C C37 1 0.49364194 0.56459280 0.86942759 1 0 0.15286 0 3.578155 0 0 0.090182 0 3.847877 0 0 0.104417 0 3.859098 0 0 0.163683 0.081045 0 3.840005 0
86
+ C C38 1 0.00633302 0.56460373 0.36942646 1 0 0.152629 0 3.578475 0 0 0.089995 0 3.848257 0 0 0.104231 0 3.859477 0 0 0.163724 0.080852 0 3.840358 0
87
+ C C39 1 0.50636445 0.43541271 0.13057193 1 0 0.152793 0 3.578391 0 0 0.090137 0 3.848135 0 0 0.104366 0 3.859359 0 0 0.16369 0.080998 0 3.840269 0
88
+ C C40 1 0.96922537 0.46247729 0.74771300 1 0 0.204202 0 3.80945 0 0 0.194195 0 4.066627 0 0 0.202691 0 4.088191 0 0 0.090801 0.188464 0 4.052138 0
89
+ C C41 1 0.46923343 0.53749648 0.75228942 1 0 0.204288 0 3.809551 0 0 0.194151 0 4.066857 0 0 0.202654 0 4.088419 0 0 0.090881 0.188424 0 4.052371 0
90
+ C C42 1 0.03076954 0.53749465 0.25228469 1 0 0.20421 0 3.809556 0 0 0.194205 0 4.066704 0 0 0.202709 0 4.088259 0 0 0.090819 0.188474 0 4.052211 0
91
+ C C43 1 0.53079882 0.46250068 0.24771333 1 0 0.204089 0 3.809653 0 0 0.194105 0 4.066767 0 0 0.202604 0 4.088331 0 0 0.090848 0.188377 0 4.052273 0
92
+ C C44 1 0.29670712 0.80960343 0.49949096 1 0 0.045742 0 3.596136 0 0 0.025519 0 3.951304 0 0 0.037489 0 3.952775 0 0 -0.010641 0.016897 0 3.953128 0
93
+ C C45 1 0.79673774 0.19042681 0.00051213 1 0 0.045949 0 3.595397 0 0 0.025739 0 3.950528 0 0 0.037721 0 3.95198 0 0 -0.010472 0.017139 0 3.952437 0
94
+ C C46 1 0.70322889 0.19048610 0.50052141 1 0 0.046077 0 3.59655 0 0 0.025872 0 3.951655 0 0 0.03784 0 3.953129 0 0 -0.01043 0.017271 0 3.953447 0
95
+ C C47 1 0.20328733 0.80954931 0.99948440 1 0 0.045772 0 3.596349 0 0 0.025562 0 3.951434 0 0 0.037533 0 3.952899 0 0 -0.010518 0.016956 0 3.953359 0
96
+ C C48 1 0.00316361 0.59067775 0.80223329 1 0 -0.19771 0 3.771122 0 0 -0.227994 0 4.037762 0 0 -0.234222 0 4.057853 0 0 -0.114391 -0.223891 0 4.02432 0
97
+ C C49 1 0.50315554 0.40930003 0.69776863 1 0 -0.197563 0 3.770892 0 0 -0.227756 0 4.037552 0 0 -0.233994 0 4.057656 0 0 -0.11432 -0.223639 0 4.024049 0
98
+ C C50 1 0.99684566 0.40929562 0.19776725 1 0 -0.197546 0 3.770734 0 0 -0.227836 0 4.037373 0 0 -0.234074 0 4.057476 0 0 -0.114354 -0.223733 0 4.023908 0
99
+ C C51 1 0.49685085 0.59069152 0.30223289 1 0 -0.197545 0 3.770978 0 0 -0.227797 0 4.037616 0 0 -0.234029 0 4.057709 0 0 -0.114354 -0.223701 0 4.024178 0
100
+ C C52 1 0.93246217 0.27415490 0.74996596 1 0 -0.276752 0 3.687552 0 0 -0.306427 0 3.944602 0 0 -0.313432 0 3.961701 0 0 -0.10895 -0.301851 0 3.933268 0
101
+ C C53 1 0.43244106 0.72581762 0.75003198 1 0 -0.276779 0 3.687547 0 0 -0.306377 0 3.944583 0 0 -0.313388 0 3.961691 0 0 -0.10902 -0.301782 0 3.933223 0
102
+ C C54 1 0.06752843 0.72581840 0.25002812 1 0 -0.276884 0 3.687485 0 0 -0.306531 0 3.94451 0 0 -0.313537 0 3.96161 0 0 -0.109032 -0.30195 0 3.933164 0
103
+ C C55 1 0.56758257 0.27417948 0.24996569 1 0 -0.276638 0 3.687667 0 0 -0.306292 0 3.944626 0 0 -0.313294 0 3.961732 0 0 -0.108997 -0.301701 0 3.933274 0
104
+ C C56 1 0.92825149 0.21711875 0.80850848 1 0 0.336675 0 3.832313 0 0 0.331802 0 4.095862 0 0 0.34307 0 4.1121 0 0 0.078794 0.324027 0 4.08475 0
105
+ C C57 1 0.42822766 0.78284262 0.69149026 1 0 0.336722 0 3.832314 0 0 0.331863 0 4.095798 0 0 0.343132 0 4.112039 0 0 0.078839 0.324088 0 4.084695 0
106
+ C C58 1 0.07174916 0.78285176 0.19148637 1 0 0.336777 0 3.831991 0 0 0.331883 0 4.095553 0 0 0.343154 0 4.111786 0 0 0.078859 0.324109 0 4.084443 0
107
+ C C59 1 0.57179310 0.21714052 0.30850942 1 0 0.336419 0 3.832841 0 0 0.331686 0 4.09617 0 0 0.342942 0 4.112429 0 0 0.078886 0.323912 0 4.08506 0
108
+ C C60 1 0.94241163 0.71421780 0.68282644 1 0 0.135789 0 3.6731 0 0 0.079519 0 3.952784 0 0 0.08913 0 3.966981 0 0 0.149246 0.073528 0 3.942563 0
109
+ C C61 1 0.44243559 0.28577714 0.81718188 1 0 0.135989 0 3.672957 0 0 0.079779 0 3.952713 0 0 0.089419 0 3.966889 0 0 0.149346 0.073778 0 3.942498 0
110
+ C C62 1 0.05757897 0.28579620 0.31718276 1 0 0.135726 0 3.673083 0 0 0.07943 0 3.952804 0 0 0.089047 0 3.967002 0 0 0.149156 0.073431 0 3.942579 0
111
+ C C63 1 0.55757655 0.71421721 0.18282025 1 0 0.135747 0 3.673165 0 0 0.079563 0 3.952863 0 0 0.089181 0 3.967058 0 0 0.149292 0.07357 0 3.942644 0
112
+ C C64 1 0.96152809 0.34373986 0.86332717 1 0 -0.190429 0 3.718943 0 0 -0.215935 0 3.969554 0 0 -0.222614 0 3.991206 0 0 -0.105122 -0.211566 0 3.955128 0
113
+ C C65 1 0.46152199 0.65623810 0.63667183 1 0 -0.190434 0 3.718999 0 0 -0.215953 0 3.969666 0 0 -0.222654 0 3.991295 0 0 -0.105146 -0.211595 0 3.95526 0
114
+ C C66 1 0.03847112 0.65622646 0.13666883 1 0 -0.190325 0 3.718716 0 0 -0.215855 0 3.969415 0 0 -0.222551 0 3.991039 0 0 -0.10513 -0.21149 0 3.954995 0
115
+ C C67 1 0.53850739 0.34375059 0.36332355 1 0 -0.190497 0 3.719227 0 0 -0.21609 0 3.969894 0 0 -0.222787 0 3.991529 0 0 -0.105255 -0.211725 0 3.955474 0
116
+ C C68 1 0.99857290 0.52990346 0.85971708 1 0 -0.005868 0 3.774291 0 0 -0.019643 0 4.02894 0 0 -0.017013 0 4.048744 0 0 -0.087533 -0.021246 0 4.015411 0
117
+ C C69 1 0.49856141 0.47007152 0.64028340 1 0 -0.005972 0 3.774371 0 0 -0.019737 0 4.029018 0 0 -0.017107 0 4.048851 0 0 -0.087547 -0.021334 0 4.015497 0
118
+ C C70 1 0.00144067 0.47006428 0.14027992 1 0 -0.006051 0 3.774309 0 0 -0.019812 0 4.028988 0 0 -0.017187 0 4.048825 0 0 -0.087573 -0.021409 0 4.015464 0
119
+ C C71 1 0.50144355 0.52992282 0.35971689 1 0 -0.005939 0 3.774404 0 0 -0.019751 0 4.029038 0 0 -0.017121 0 4.048877 0 0 -0.087509 -0.021353 0 4.015513 0
120
+ N N72 1 0.18405816 0.68994496 0.50006331 1 0 -0.316485 0 3.321475 0 0 -0.289776 0 3.629152 0 0 -0.304067 0 3.641536 0 0 -0.384344 -0.28144 0 3.618643 0
121
+ N N73 1 0.68405837 0.31008493 0.99993955 1 0 -0.316727 0 3.321301 0 0 -0.290053 0 3.629024 0 0 -0.304335 0 3.64139 0 0 -0.384652 -0.281727 0 3.618628 0
122
+ N N74 1 0.81588789 0.31011654 0.49994340 1 0 -0.316761 0 3.322163 0 0 -0.290063 0 3.629821 0 0 -0.304353 0 3.642199 0 0 -0.384495 -0.281742 0 3.619333 0
123
+ N N75 1 0.31595233 0.68990940 0.00006028 1 0 -0.316377 0 3.322224 0 0 -0.289685 0 3.629867 0 0 -0.303969 0 3.642248 0 0 -0.384459 -0.281353 0 3.619465 0
124
+ N N76 1 0.96877288 0.53064188 0.68990101 1 0 -0.125609 0 3.594076 0 0 -0.034161 0 3.806407 0 0 -0.051936 0 3.83181 0 0 -0.217003 -0.022268 0 3.788893 0
125
+ N N77 1 0.46878231 0.46934582 0.81009756 1 0 -0.125989 0 3.594318 0 0 -0.034479 0 3.806654 0 0 -0.052264 0 3.832053 0 0 -0.217204 -0.022582 0 3.789152 0
126
+ N N78 1 0.03122346 0.46935522 0.31009713 1 0 -0.125747 0 3.594172 0 0 -0.034249 0 3.806414 0 0 -0.05203 0 3.831813 0 0 -0.217083 -0.02235 0 3.788891 0
127
+ N N79 1 0.53123126 0.53065269 0.18990157 1 0 -0.125634 0 3.594214 0 0 -0.034191 0 3.806513 0 0 -0.051966 0 3.831914 0 0 -0.217123 -0.022297 0 3.78901 0
128
+ N N80 1 0.80671637 0.67904626 0.49504255 1 0 -0.319215 0 3.31218 0 0 -0.290985 0 3.618814 0 0 -0.306032 0 3.632038 0 0 -0.384801 -0.282408 0 3.607903 0
129
+ N N81 1 0.30676010 0.32099229 0.00495910 1 0 -0.319352 0 3.312491 0 0 -0.291105 0 3.619088 0 0 -0.30615 0 3.63232 0 0 -0.384997 -0.282505 0 3.608247 0
130
+ N N82 1 0.19322537 0.32101381 0.50496085 1 0 -0.31914 0 3.313155 0 0 -0.290886 0 3.61972 0 0 -0.305937 0 3.632956 0 0 -0.384799 -0.282277 0 3.60877 0
131
+ N N83 1 0.69326066 0.67900483 0.99504042 1 0 -0.3193 0 3.31279 0 0 -0.291061 0 3.619401 0 0 -0.306102 0 3.63263 0 0 -0.384961 -0.282466 0 3.608566 0
132
+ N N84 1 0.98384091 0.55571067 0.59095374 1 0 -0.131672 0 3.314378 0 0 -0.092907 0 3.612032 0 0 -0.110442 0 3.629841 0 0 -0.23486 -0.082044 0 3.598938 0
133
+ N N85 1 0.48386371 0.44430775 0.90904919 1 0 -0.131793 0 3.313752 0 0 -0.093158 0 3.611591 0 0 -0.11069 0 3.629403 0 0 -0.23502 -0.082292 0 3.59854 0
134
+ N N86 1 0.01612813 0.44433123 0.40905052 1 0 -0.131803 0 3.313791 0 0 -0.093251 0 3.61173 0 0 -0.110777 0 3.629521 0 0 -0.235193 -0.082395 0 3.598635 0
135
+ N N87 1 0.51614987 0.55569359 0.09095241 1 0 -0.131734 0 3.313719 0 0 -0.093147 0 3.611605 0 0 -0.110673 0 3.629409 0 0 -0.235037 -0.082284 0 3.598559 0
136
+ N N88 1 0.95193483 0.73255416 0.62373319 1 0 -0.215161 0 2.898017 0 0 -0.204729 0 3.184213 0 0 -0.211887 0 3.19956 0 0 -0.222351 -0.199493 0 3.173448 0
137
+ N N89 1 0.45197718 0.26745890 0.87627468 1 0 -0.215126 0 2.897889 0 0 -0.204625 0 3.184083 0 0 -0.211789 0 3.199424 0 0 -0.222294 -0.199378 0 3.173325 0
138
+ N N90 1 0.04803134 0.26747805 0.37627976 1 0 -0.21492 0 2.897432 0 0 -0.204387 0 3.183634 0 0 -0.211548 0 3.198976 0 0 -0.222113 -0.199139 0 3.172858 0
139
+ N N91 1 0.54803927 0.73254522 0.12372568 1 0 -0.215102 0 2.897843 0 0 -0.204598 0 3.184025 0 0 -0.211758 0 3.199367 0 0 -0.222283 -0.19935 0 3.173265 0
140
+ O O92 1 0.88773309 0.03258780 0.81038025 1 0 -0.51736 0 2.105246 0 0 -0.467898 0 2.309692 0 0 -0.484604 0 2.299762 0 0 -0.350224 -0.455821 0 2.316661 0
141
+ O O93 1 0.38770737 0.96737239 0.68961726 1 0 -0.517545 0 2.10499 0 0 -0.468111 0 2.309457 0 0 -0.484798 0 2.299479 0 0 -0.350317 -0.456044 0 2.316439 0
142
+ O O94 1 0.11225894 0.96737989 0.18961214 1 0 -0.517278 0 2.105023 0 0 -0.467846 0 2.309505 0 0 -0.484554 0 2.299569 0 0 -0.350161 -0.455769 0 2.316477 0
143
+ O O95 1 0.61231770 0.03261490 0.31037804 1 0 -0.51721 0 2.105245 0 0 -0.467831 0 2.309662 0 0 -0.484524 0 2.299717 0 0 -0.350227 -0.455758 0 2.316626 0
qmof_database/relaxed_structures/qmof-2f8901b.cif ADDED
@@ -0,0 +1,160 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaZnH7C11O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.71555747
5
+ _cell_length_b 10.13490966
6
+ _cell_length_c 18.07740000
7
+ _cell_angle_alpha 101.54970539
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaZnH7C11O8
12
+ _chemical_formula_sum 'Na4 Zn4 H28 C44 O32'
13
+ _cell_volume 1205.46277377
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Na Na0 1 0.75094287 0.02505113 0.01478163 1 0 0.913617 0 0.377136 0 0 0.872898 0 0.525066 0 0 0.88505 0 0.500609 0 0.8876 0 0.706967 0.863891 0 0.54267 0
50
+ Na Na1 1 0.25094566 0.97494870 0.48521840 1 0 0.913604 0 0.377145 0 0 0.872893 0 0.525065 0 0 0.885051 0 0.500599 0 0.887579 0 0.706963 0.86389 0 0.542667 0
51
+ Na Na2 1 0.24905602 0.97495172 0.98521874 1 0 0.913603 0 0.377145 0 0 0.872907 0 0.525052 0 0 0.885059 0 0.500595 0 0.887652 0 0.706971 0.863898 0 0.542656 0
52
+ Na Na3 1 0.74905621 0.02504912 0.51478196 1 0 0.913607 0 0.377146 0 0 0.872908 0 0.52505 0 0 0.885061 0 0.50059 0 0.887649 0 0.706977 0.863904 0 0.542652 0
53
+ Zn Zn4 1 0.19321553 0.64302097 0.84093024 1 0 1.183224 0 1.728847 0 0 1.005739 0 2.207597 0 0 1.057551 0 2.141448 0 1.356223 0 0.704214 0.968959 0 2.253583 0
54
+ Zn Zn5 1 0.69321870 0.35697684 0.65907067 1 0 1.18324 0 1.728703 0 0 1.005765 0 2.207454 0 0 1.05758 0 2.141308 0 1.356235 0 0.70425 0.968984 0 2.25344 0
55
+ Zn Zn6 1 0.80678336 0.35698188 0.15906958 1 0 1.183254 0 1.728706 0 0 1.005797 0 2.207437 0 0 1.057612 0 2.141287 0 1.356223 0 0.704264 0.969015 0 2.253426 0
56
+ Zn Zn7 1 0.30678168 0.64302198 0.34092980 1 0 1.18324 0 1.728789 0 0 1.00576 0 2.207561 0 0 1.057567 0 2.141412 0 1.356202 0 0.704207 0.96898 0 2.253546 0
57
+ H H8 1 0.84112600 0.93968476 0.81804462 1 0 0.105089 0 0.935658 0 0 0.116243 0 0.992167 0 0 0.11996 0 0.988876 0 0.110813 0 0.114157 0.113558 0 0.994552 0
58
+ H H9 1 0.34112581 0.06031305 0.68195685 1 0 0.105088 0 0.935664 0 0 0.116293 0 0.992114 0 0 0.120011 0 0.988822 0 0.11084 0 0.114179 0.113606 0 0.994501 0
59
+ H H10 1 0.15887586 0.06031305 0.18195685 1 0 0.105046 0 0.935632 0 0 0.116249 0 0.992094 0 0 0.119969 0 0.9888 0 0.110849 0 0.114167 0.113563 0 0.994482 0
60
+ H H11 1 0.65886861 0.93968275 0.31804329 1 0 0.105028 0 0.93572 0 0 0.116268 0 0.992136 0 0 0.119987 0 0.988842 0 0.110719 0 0.114172 0.113581 0 0.994524 0
61
+ H H12 1 0.30321236 0.53734599 0.63722646 1 0 0.114216 0 0.957304 0 0 0.121261 0 1.024379 0 0 0.124295 0 1.02203 0 0.141656 0 0.11581 0.119046 0 1.026142 0
62
+ H H13 1 0.80320957 0.46265384 0.86277302 1 0 0.114208 0 0.95732 0 0 0.121233 0 1.024418 0 0 0.124263 0 1.022077 0 0.141678 0 0.115815 0.119019 0 1.026182 0
63
+ H H14 1 0.69678951 0.46265283 0.36277346 1 0 0.11418 0 0.957337 0 0 0.12121 0 1.024428 0 0 0.12424 0 1.022093 0 0.141682 0 0.115814 0.118995 0 1.026193 0
64
+ H H15 1 0.19678634 0.53734901 0.13722569 1 0 0.114268 0 0.957295 0 0 0.121262 0 1.024423 0 0 0.124293 0 1.022082 0 0.141666 0 0.115809 0.119045 0 1.026186 0
65
+ H H16 1 0.14748738 0.67424349 0.62210654 1 0 0.10941 0 0.920455 0 0 0.118404 0 0.9811 0 0 0.121184 0 0.978473 0 0.106049 0 0.118378 0.116412 0 0.983034 0
66
+ H H17 1 0.64748757 0.32575533 0.87789449 1 0 0.109365 0 0.920466 0 0 0.11838 0 0.981101 0 0 0.12116 0 0.978472 0 0.106043 0 0.118356 0.116389 0 0.983036 0
67
+ H H18 1 0.85251299 0.32575634 0.37789349 1 0 0.109348 0 0.920458 0 0 0.11836 0 0.981096 0 0 0.12114 0 0.97847 0 0.106066 0 0.118363 0.116369 0 0.983033 0
68
+ H H19 1 0.35251280 0.67424752 0.12210534 1 0 0.109379 0 0.920477 0 0 0.118368 0 0.981126 0 0 0.121149 0 0.978497 0 0.105998 0 0.118346 0.116375 0 0.983061 0
69
+ H H20 1 0.00177349 0.89912258 0.69109836 1 0 0.123925 0 0.956378 0 0 0.133312 0 1.017731 0 0 0.13669 0 1.016914 0 0.085068 0 0.108525 0.130898 0 1.018569 0
70
+ H H21 1 0.50177219 0.10087624 0.80890323 1 0 0.123906 0 0.956369 0 0 0.133289 0 1.017737 0 0 0.136667 0 1.01692 0 0.085128 0 0.108519 0.130875 0 1.018575 0
71
+ H H22 1 0.99822986 0.10087725 0.30890389 1 0 0.123915 0 0.956347 0 0 0.133284 0 1.017725 0 0 0.13666 0 1.01691 0 0.085285 0 0.108513 0.13087 0 1.018562 0
72
+ H H23 1 0.49822372 0.89911955 0.19109691 1 0 0.1239 0 0.956381 0 0 0.133314 0 1.0177 0 0 0.136693 0 1.016882 0 0.084934 0 0.108532 0.130899 0 1.018541 0
73
+ H H24 1 0.48869807 0.66959883 0.59849779 1 0 0.125191 0 0.983816 0 0 0.135708 0 1.046176 0 0 0.139167 0 1.044393 0 0.084823 0 0.111769 0.133202 0 1.047601 0
74
+ H H25 1 0.98869677 0.33040099 0.90150225 1 0 0.125146 0 0.983853 0 0 0.135664 0 1.046214 0 0 0.139121 0 1.044432 0 0.084807 0 0.111756 0.13316 0 1.04763 0
75
+ H H26 1 0.51130528 0.33040200 0.40150236 1 0 0.125234 0 0.983741 0 0 0.135706 0 1.04616 0 0 0.139187 0 1.044347 0 0.084743 0 0.111761 0.133204 0 1.047571 0
76
+ H H27 1 0.01130211 0.66960286 0.09849769 1 0 0.125243 0 0.983767 0 0 0.135721 0 1.04619 0 0 0.139203 0 1.044375 0 0.084873 0 0.111775 0.133218 0 1.047601 0
77
+ H H28 1 0.73231746 0.57269552 0.52564244 1 0 0.103797 0 0.928204 0 0 0.111609 0 0.995652 0 0 0.113971 0 0.993599 0 0.095477 0 0.11225 0.109974 0 0.997075 0
78
+ H H29 1 0.23231727 0.42730531 0.97435771 1 0 0.103844 0 0.928172 0 0 0.111625 0 0.995612 0 0 0.113986 0 0.993561 0 0.095467 0 0.112256 0.10999 0 0.997035 0
79
+ H H30 1 0.26768440 0.42730531 0.47435992 1 0 0.103795 0 0.928231 0 0 0.111607 0 0.995672 0 0 0.113971 0 0.993619 0 0.095484 0 0.11225 0.109972 0 0.997095 0
80
+ H H31 1 0.76768459 0.57269653 0.02564144 1 0 0.103841 0 0.928236 0 0 0.111637 0 0.995667 0 0 0.113999 0 0.993616 0 0.095492 0 0.112264 0.110004 0 0.997092 0
81
+ H H32 1 0.88453565 0.64757902 0.46464765 1 0 0.116009 0 0.916193 0 0 0.128134 0 0.97376 0 0 0.130448 0 0.971961 0 0.124224 0 0.121797 0.126392 0 0.975254 0
82
+ H H33 1 0.38453844 0.35242383 0.03535327 1 0 0.115965 0 0.91628 0 0 0.128074 0 0.973818 0 0 0.130389 0 0.972016 0 0.124199 0 0.121795 0.126332 0 0.975309 0
83
+ H H34 1 0.11546473 0.35241980 0.53535448 1 0 0.115997 0 0.916183 0 0 0.128126 0 0.97375 0 0 0.130441 0 0.971949 0 0.124212 0 0.121818 0.126382 0 0.975244 0
84
+ H H35 1 0.61546342 0.64757902 0.96464600 1 0 0.116016 0 0.916232 0 0 0.128119 0 0.973799 0 0 0.130433 0 0.971997 0 0.124198 0 0.121797 0.126375 0 0.975297 0
85
+ C C36 1 0.76519038 0.88040195 0.76921702 1 0 -0.008525 0 3.74632 0 0 -0.03165 0 3.999293 0 0 -0.02538 0 4.015905 0 -0.000851 0 -0.076886 -0.035415 0 3.987883 0
86
+ C C37 1 0.26518871 0.11959787 0.73078468 1 0 -0.008551 0 3.746674 0 0 -0.03172 0 3.999655 0 0 -0.025451 0 4.016268 0 -0.00084 0 -0.076929 -0.035485 0 3.988242 0
87
+ C C38 1 0.23481297 0.11959989 0.23078490 1 0 -0.008491 0 3.746667 0 0 -0.031641 0 3.999656 0 0 -0.025373 0 4.016271 0 -0.000853 0 -0.076917 -0.035405 0 3.988237 0
88
+ C C39 1 0.73480422 0.88040195 0.26921646 1 0 -0.008504 0 3.746231 0 0 -0.031711 0 3.999232 0 0 -0.025442 0 4.015843 0 -0.000905 0 -0.076959 -0.035478 0 3.987827 0
89
+ C C40 1 0.57544292 0.82936613 0.78123028 1 0 -0.217581 0 3.741443 0 0 -0.205035 0 3.985269 0 0 -0.219518 0 4.007559 0 0.01458 0 -0.042217 -0.195666 0 3.970559 0
90
+ C C41 1 0.07544273 0.17062866 0.71876864 1 0 -0.217624 0 3.741489 0 0 -0.205009 0 3.985348 0 0 -0.219492 0 4.007633 0 0.014574 0 -0.042154 -0.195639 0 3.970639 0
91
+ C C42 1 0.42455895 0.17062967 0.21876930 1 0 -0.217531 0 3.741523 0 0 -0.205013 0 3.985394 0 0 -0.219492 0 4.00768 0 0.014564 0 -0.04217 -0.195639 0 3.970684 0
92
+ C C43 1 0.92455467 0.82936714 0.28122929 1 0 -0.21768 0 3.741493 0 0 -0.205065 0 3.985326 0 0 -0.219549 0 4.007614 0 0.014549 0 -0.042192 -0.195696 0 3.970617 0
93
+ C C44 1 0.47749424 0.75283908 0.71756416 1 0 0.317645 0 3.745182 0 0 0.300941 0 4.002382 0 0 0.316772 0 4.016891 0 0.480383 0 0.096123 0.290258 0 3.992646 0
94
+ C C45 1 0.97749145 0.24716074 0.78243754 1 0 0.317716 0 3.745145 0 0 0.30086 0 4.002532 0 0 0.31669 0 4.017041 0 0.480415 0 0.096048 0.290174 0 3.992796 0
95
+ C C46 1 0.52251209 0.24716276 0.28243832 1 0 0.317547 0 3.745493 0 0 0.300843 0 4.002712 0 0 0.316673 0 4.017224 0 0.480414 0 0.096015 0.290155 0 3.992978 0
96
+ C C47 1 0.02250595 0.75283807 0.21756294 1 0 0.317645 0 3.745332 0 0 0.300883 0 4.002588 0 0 0.316713 0 4.017102 0 0.480392 0 0.096055 0.290201 0 3.992851 0
97
+ C C48 1 0.48980148 0.86663013 0.85847124 1 0 0.69314 0 3.906937 0 0 0.646064 0 4.202858 0 0 0.681273 0 4.193312 0 1.535538 0 0.198686 0.62194 0 4.209154 0
98
+ C C49 1 0.98980018 0.13336970 0.64152990 1 0 0.693205 0 3.906944 0 0 0.646098 0 4.202907 0 0 0.681311 0 4.193355 0 1.535358 0 0.198716 0.621972 0 4.209205 0
99
+ C C50 1 0.51020187 0.13337272 0.14152913 1 0 0.693197 0 3.906965 0 0 0.646115 0 4.202918 0 0 0.681324 0 4.19337 0 1.535412 0 0.198726 0.621988 0 4.209216 0
100
+ C C51 1 0.01019424 0.86662912 0.35847002 1 0 0.693204 0 3.906782 0 0 0.646077 0 4.202759 0 0 0.68129 0 4.193212 0 1.535521 0 0.198732 0.621951 0 4.209058 0
101
+ C C52 1 0.19914058 0.61667071 0.66397339 1 0 -0.093151 0 3.618994 0 0 -0.149714 0 3.876382 0 0 -0.147744 0 3.876843 0 0.365638 0 -0.069623 -0.151175 0 3.876218 0
102
+ C C53 1 0.69913928 0.38332811 0.83602653 1 0 -0.09311 0 3.618948 0 0 -0.149726 0 3.876427 0 0 -0.147751 0 3.876879 0 0.365623 0 -0.069678 -0.151201 0 3.876283 0
103
+ C C54 1 0.80086278 0.38332912 0.33602609 1 0 -0.093023 0 3.618959 0 0 -0.149632 0 3.876458 0 0 -0.14766 0 3.876913 0 0.365627 0 -0.069679 -0.151108 0 3.876316 0
104
+ C C55 1 0.30085812 0.61667373 0.16397263 1 0 -0.093296 0 3.619247 0 0 -0.149858 0 3.876625 0 0 -0.147887 0 3.877083 0 0.365622 0 -0.069683 -0.151314 0 3.87646 0
105
+ C C56 1 0.85501763 0.85892797 0.69896605 1 0 -0.208456 0 3.746908 0 0 -0.237018 0 4.012891 0 0 -0.246023 0 4.032486 0 -0.089504 0 -0.112658 -0.231206 0 4.000112 0
106
+ C C57 1 0.35501595 0.14106883 0.80103309 1 0 -0.208419 0 3.747011 0 0 -0.236972 0 4.012998 0 0 -0.245977 0 4.032597 0 -0.089629 0 -0.112675 -0.231159 0 4.000218 0
107
+ C C58 1 0.14498573 0.14106782 0.30103187 1 0 -0.208466 0 3.74702 0 0 -0.237019 0 4.013023 0 0 -0.246025 0 4.032625 0 -0.089739 0 -0.112686 -0.231205 0 4.000242 0
108
+ C C59 1 0.64497847 0.85892697 0.19896649 1 0 -0.208355 0 3.746747 0 0 -0.236951 0 4.012795 0 0 -0.245955 0 4.032388 0 -0.089199 0 -0.112611 -0.23114 0 4.000017 0
109
+ C C60 1 0.02356171 0.54789113 0.69255456 1 0 0.702907 0 3.834057 0 0 0.647668 0 4.13677 0 0 0.681986 0 4.130426 0 1.587421 0 0.22338 0.624026 0 4.140923 0
110
+ C C61 1 0.52355743 0.45210870 0.80744769 1 0 0.702932 0 3.834078 0 0 0.64772 0 4.136758 0 0 0.68204 0 4.130409 0 1.587386 0 0.22338 0.624081 0 4.140912 0
111
+ C C62 1 0.97644463 0.45210769 0.30744426 1 0 0.702957 0 3.834124 0 0 0.647757 0 4.136788 0 0 0.682077 0 4.130443 0 1.587411 0 0.223435 0.624118 0 4.140942 0
112
+ C C63 1 0.47643997 0.54789012 0.19254947 1 0 0.702896 0 3.834179 0 0 0.647771 0 4.136691 0 0 0.68209 0 4.130341 0 1.587489 0 0.223352 0.62412 0 4.140863 0
113
+ C C64 1 0.75413546 0.78273024 0.63694498 1 0 0.311724 0 3.813764 0 0 0.301123 0 4.077974 0 0 0.316641 0 4.091326 0 0.464761 0 0.094596 0.290641 0 4.068995 0
114
+ C C65 1 0.25413378 0.21726958 0.86305672 1 0 0.311643 0 3.813764 0 0 0.301022 0 4.078012 0 0 0.316538 0 4.091366 0 0.464814 0 0.094604 0.290538 0 4.069035 0
115
+ C C66 1 0.24586790 0.21727059 0.36305738 1 0 0.311711 0 3.813711 0 0 0.301135 0 4.077887 0 0 0.316647 0 4.09125 0 0.464818 0 0.094627 0.290647 0 4.068915 0
116
+ C C67 1 0.74586213 0.78273024 0.13694332 1 0 0.311787 0 3.813634 0 0 0.301179 0 4.077869 0 0 0.3167 0 4.091222 0 0.464774 0 0.094618 0.290694 0 4.06889 0
117
+ C C68 1 0.56621509 0.72934691 0.64627680 1 0 -0.324581 0 3.730084 0 0 -0.35344 0 3.985247 0 0 -0.363857 0 4.002838 0 0.001741 0 -0.122029 -0.34658 0 3.973706 0
118
+ C C69 1 0.06621193 0.27065291 0.85372324 1 0 -0.324452 0 3.730147 0 0 -0.353259 0 3.985352 0 0 -0.363676 0 4.002946 0 0.001782 0 -0.121963 -0.346397 0 3.973811 0
119
+ C C70 1 0.43378975 0.27065291 0.35372324 1 0 -0.324545 0 3.730218 0 0 -0.353368 0 3.985378 0 0 -0.363804 0 4.002958 0 0.001852 0 -0.121968 -0.346504 0 3.973839 0
120
+ C C71 1 0.93378845 0.72935094 0.14627559 1 0 -0.324629 0 3.730124 0 0 -0.353453 0 3.985321 0 0 -0.363888 0 4.002895 0 0.001668 0 -0.122015 -0.346591 0 3.973782 0
121
+ C C72 1 0.76698770 0.66778407 0.50777443 1 0 -0.087911 0 3.606875 0 0 -0.144558 0 3.871544 0 0 -0.14172 0 3.871551 0 0.37012 0 -0.066771 -0.146581 0 3.871473 0
122
+ C C73 1 0.26699049 0.33221676 0.99222517 1 0 -0.087976 0 3.607055 0 0 -0.144475 0 3.87157 0 0 -0.141634 0 3.87157 0 0.370192 0 -0.066753 -0.146496 0 3.871498 0
123
+ C C74 1 0.23301267 0.33221575 0.49222561 1 0 -0.087856 0 3.606928 0 0 -0.144498 0 3.871601 0 0 -0.141664 0 3.871608 0 0.370125 0 -0.066763 -0.146522 0 3.87153 0
124
+ C C75 1 0.73300988 0.66778508 0.00777454 1 0 -0.08802 0 3.607113 0 0 -0.144592 0 3.871667 0 0 -0.141751 0 3.871674 0 0.370139 0 -0.066787 -0.14663 0 3.871621 0
125
+ C C76 1 0.58292852 0.71865474 0.47190291 1 0 0.695426 0 3.884248 0 0 0.647699 0 4.187309 0 0 0.679981 0 4.180427 0 1.602598 0 0.214282 0.625773 0 4.19127 0
126
+ C C77 1 0.08292982 0.28135315 0.02809803 1 0 0.695325 0 3.884343 0 0 0.647512 0 4.187497 0 0 0.6798 0 4.18061 0 1.602627 0 0.214196 0.625584 0 4.19146 0
127
+ C C78 1 0.41707334 0.28135214 0.52809791 1 0 0.695223 0 3.884382 0 0 0.647491 0 4.187465 0 0 0.679781 0 4.180582 0 1.602733 0 0.214194 0.625564 0 4.191427 0
128
+ C C79 1 0.91707204 0.71865877 0.97190392 1 0 0.695366 0 3.884377 0 0 0.647632 0 4.187409 0 0 0.679918 0 4.180525 0 1.602705 0 0.214223 0.625708 0 4.191375 0
129
+ O O80 1 0.29074727 0.70366736 0.72700197 1 0 -0.298727 0 2.46915 0 0 -0.214678 0 2.708708 0 0 -0.235128 0 2.710255 0 -1.087217 0 -0.171289 -0.200174 0 2.707315 0
130
+ O O81 1 0.79074597 0.29633045 0.77299839 1 0 -0.298797 0 2.469054 0 0 -0.214676 0 2.708642 0 0 -0.235126 0 2.710189 0 -1.087209 0 -0.171227 -0.200164 0 2.707247 0
131
+ O O82 1 0.70925460 0.29633347 0.27299873 1 0 -0.298752 0 2.469268 0 0 -0.214685 0 2.708832 0 0 -0.235134 0 2.71038 0 -1.08725 0 -0.171216 -0.200171 0 2.707437 0
132
+ O O83 1 0.20925292 0.70367039 0.22700065 1 0 -0.298643 0 2.469242 0 0 -0.214571 0 2.708797 0 0 -0.23502 0 2.710347 0 -1.087193 0 -0.171183 -0.200066 0 2.707396 0
133
+ O O84 1 0.99540061 0.55686422 0.76271111 1 0 -0.624579 0 2.074835 0 0 -0.554784 0 2.347802 0 0 -0.584113 0 2.334312 0 -1.158026 0 -0.300457 -0.534444 0 2.356963 0
134
+ O O85 1 0.49539595 0.44313460 0.73728936 1 0 -0.624646 0 2.074754 0 0 -0.55487 0 2.347723 0 0 -0.584199 0 2.33423 0 -1.157971 0 -0.300461 -0.534529 0 2.356883 0
135
+ O O86 1 0.00459977 0.44313762 0.23728970 1 0 -0.624651 0 2.074895 0 0 -0.55487 0 2.347859 0 0 -0.584195 0 2.334363 0 -1.158054 0 -0.300493 -0.534532 0 2.357021 0
136
+ O O87 1 0.50459698 0.55686220 0.26271089 1 0 -0.624761 0 2.074763 0 0 -0.554954 0 2.347632 0 0 -0.584286 0 2.33414 0 -1.157909 0 -0.300447 -0.534608 0 2.356799 0
137
+ O O88 1 0.31840246 0.81940107 0.87475474 1 0 -0.750242 0 2.097998 0 0 -0.68265 0 2.387903 0 0 -0.709781 0 2.365229 0 -1.206592 0 -0.407968 -0.663572 0 2.403332 0
138
+ O O89 1 0.81840562 0.18059876 0.62524419 1 0 -0.750243 0 2.097978 0 0 -0.682637 0 2.387892 0 0 -0.709769 0 2.365217 0 -1.206588 0 -0.407968 -0.66356 0 2.403323 0
139
+ O O90 1 0.68159643 0.18060178 0.12524509 1 0 -0.750278 0 2.098048 0 0 -0.682674 0 2.387951 0 0 -0.709803 0 2.365275 0 -1.20669 0 -0.407993 -0.663596 0 2.403382 0
140
+ O O91 1 0.18158880 0.81939805 0.37475661 1 0 -0.750228 0 2.097938 0 0 -0.682617 0 2.387859 0 0 -0.709752 0 2.365187 0 -1.206479 0 -0.407986 -0.66354 0 2.403288 0
141
+ O O92 1 0.58087508 0.94989454 0.90798110 1 0 -0.714117 0 1.938246 0 0 -0.679012 0 2.183875 0 0 -0.699439 0 2.168459 0 -1.203483 0 -0.430675 -0.664731 0 2.194243 0
142
+ O O93 1 0.08087787 0.05010125 0.59201959 1 0 -0.714158 0 1.938178 0 0 -0.679064 0 2.183853 0 0 -0.699494 0 2.168431 0 -1.203366 0 -0.430731 -0.664784 0 2.194224 0
143
+ O O94 1 0.41912381 0.05010528 0.09201949 1 0 -0.714151 0 1.938239 0 0 -0.679057 0 2.183893 0 0 -0.699486 0 2.168477 0 -1.203337 0 -0.430693 -0.664774 0 2.194262 0
144
+ O O95 1 0.91911804 0.94989757 0.40797978 1 0 -0.714127 0 1.938081 0 0 -0.679042 0 2.183786 0 0 -0.699464 0 2.168351 0 -1.203478 0 -0.430724 -0.664762 0 2.194156 0
145
+ O O96 1 0.91499775 0.47983262 0.64094848 1 0 -0.636911 0 2.042073 0 0 -0.566183 0 2.313053 0 0 -0.59607 0 2.29843 0 -1.179272 0 -0.308341 -0.545333 0 2.322886 0
146
+ O O97 1 0.41499459 0.52016519 0.85905188 1 0 -0.636892 0 2.042227 0 0 -0.566129 0 2.313156 0 0 -0.596016 0 2.298527 0 -1.179321 0 -0.308325 -0.545281 0 2.322991 0
147
+ O O98 1 0.08500709 0.52016721 0.35905377 1 0 -0.636891 0 2.042069 0 0 -0.566181 0 2.313044 0 0 -0.596071 0 2.298422 0 -1.179298 0 -0.308332 -0.54533 0 2.322875 0
148
+ O O99 1 0.58499983 0.47983866 0.14094805 1 0 -0.636744 0 2.042311 0 0 -0.566076 0 2.313245 0 0 -0.595961 0 2.298618 0 -1.179318 0 -0.308314 -0.545228 0 2.323087 0
149
+ O O100 1 0.85077524 0.76335300 0.56900655 1 0 -0.270651 0 2.340916 0 0 -0.204981 0 2.576674 0 0 -0.221482 0 2.576142 0 -1.078966 0 -0.170759 -0.193201 0 2.576564 0
150
+ O O101 1 0.35077505 0.23664783 0.93099304 1 0 -0.27057 0 2.340985 0 0 -0.204946 0 2.576727 0 0 -0.221444 0 2.576194 0 -1.078996 0 -0.170765 -0.193166 0 2.576616 0
151
+ O O102 1 0.14922663 0.23664682 0.43099404 1 0 -0.270635 0 2.340937 0 0 -0.204986 0 2.576705 0 0 -0.221479 0 2.57617 0 -1.078979 0 -0.170767 -0.193201 0 2.576594 0
152
+ O O103 1 0.64922235 0.76335300 0.06900545 1 0 -0.27065 0 2.341028 0 0 -0.204989 0 2.576762 0 0 -0.221496 0 2.576235 0 -1.079028 0 -0.170782 -0.193197 0 2.576649 0
153
+ O O104 1 0.49590522 0.62495596 0.42442525 1 0 -0.663374 0 2.034208 0 0 -0.587976 0 2.3035 0 0 -0.617834 0 2.287579 0 -1.187765 0 -0.324251 -0.56701 0 2.313741 0
154
+ O O105 1 0.99590988 0.37504387 0.07557423 1 0 -0.663287 0 2.034389 0 0 -0.587846 0 2.303657 0 0 -0.617734 0 2.287783 0 -1.18786 0 -0.324195 -0.566881 0 2.313898 0
155
+ O O106 1 0.50409665 0.37504185 0.57557345 1 0 -0.663245 0 2.034399 0 0 -0.587826 0 2.30365 0 0 -0.617708 0 2.287757 0 -1.187947 0 -0.324204 -0.56686 0 2.313887 0
156
+ O O107 1 0.00409646 0.62495797 0.92442603 1 0 -0.663413 0 2.034297 0 0 -0.587985 0 2.303564 0 0 -0.617852 0 2.287642 0 -1.187778 0 -0.324236 -0.567017 0 2.313802 0
157
+ O O108 1 0.53335557 0.84003514 0.48919711 1 0 -0.716482 0 1.952703 0 0 -0.675116 0 2.192097 0 0 -0.696869 0 2.178472 0 -1.223075 0 -0.437011 -0.659873 0 2.201014 0
158
+ O O109 1 0.03335836 0.15996267 0.01080492 1 0 -0.716477 0 1.95252 0 0 -0.675105 0 2.191958 0 0 -0.696856 0 2.17833 0 -1.223019 0 -0.437004 -0.659857 0 2.200871 0
159
+ O O110 1 0.46664480 0.15995965 0.51080513 1 0 -0.716484 0 1.952515 0 0 -0.675118 0 2.191905 0 0 -0.696872 0 2.178278 0 -1.223061 0 -0.437014 -0.659874 0 2.200822 0
160
+ O O111 1 0.96664053 0.84003615 0.98919611 1 0 -0.716401 0 1.952833 0 0 -0.675056 0 2.192234 0 0 -0.696804 0 2.178602 0 -1.223148 0 -0.436966 -0.659811 0 2.201151 0
qmof_database/relaxed_structures/qmof-2fd7be7.cif ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnCuH15C23N3O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 14.87321341
5
+ _cell_length_b 15.34554735
6
+ _cell_length_c 15.34553489
7
+ _cell_angle_alpha 83.77861868
8
+ _cell_angle_beta 61.19044045
9
+ _cell_angle_gamma 61.19071816
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnCuH15C23N3O5
12
+ _chemical_formula_sum 'Zn4 Cu4 H60 C92 N12 O20'
13
+ _cell_volume 2653.85536708
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 0.37694271 0.25074038 0.64299743 1 1.295265 2.9e-05 0.669096 0.834387 2.5e-05 2.364855 0.0
35
+ Zn Zn1 1 0.12306099 0.35700020 0.74926053 1 1.288094 -2.9e-05 0.669068 0.834356 -2.5e-05 2.364979 0.0
36
+ Zn Zn2 1 0.62305350 0.74928288 0.35700131 1 1.295171 -2.9e-05 0.669149 0.83444 -2.6e-05 2.364597 0.0
37
+ Zn Zn3 1 0.87694352 0.64299908 0.25071729 1 1.287883 2.9e-05 0.669128 0.834424 2.6e-05 2.364649 0.0
38
+ Cu Cu4 1 0.00890732 0.89938283 0.50049336 1 0.878733 0.193679 0.707356 0.577547 0.305584 2.457617 0.195
39
+ Cu Cu5 1 0.49109246 0.49950452 0.10061987 1 0.878747 -0.19369 0.707375 0.577525 -0.305599 2.457624 -0.195
40
+ Cu Cu6 1 0.99106307 0.10068037 0.49951782 1 0.878756 -0.193359 0.707292 0.577338 -0.305107 2.457383 -0.195
41
+ Cu Cu7 1 0.50894150 0.50047140 0.89932060 1 0.878846 0.193352 0.707339 0.577397 0.305097 2.457342 0.195
42
+ H H8 1 0.44662884 0.93837845 0.63232338 1 0.07063 1.9e-05 0.102278 0.104452 1.6e-05 1.018485 0.0
43
+ H H9 1 0.05338473 0.36766441 0.06161633 1 0.070762 -1.9e-05 0.102305 0.10443 -1.6e-05 1.018488 0.0
44
+ H H10 1 0.55336178 0.06165464 0.36766978 1 0.070576 -1.8e-05 0.102242 0.10435 -1.6e-05 1.01865 0.0
45
+ H H11 1 0.94661925 0.63234392 0.93835167 1 0.070866 1.8e-05 0.102283 0.104386 1.6e-05 1.018534 0.0
46
+ H H12 1 0.44392587 0.77897436 0.63063554 1 0.094372 4e-06 0.100101 0.10277 -1.4e-05 1.034918 0.0
47
+ H H13 1 0.05608658 0.36935421 0.22102164 1 0.09423 -4e-06 0.100089 0.102829 1.4e-05 1.034928 0.0
48
+ H H14 1 0.55606616 0.22105484 0.36938343 1 0.093802 -5e-06 0.100062 0.102785 1.4e-05 1.034933 0.0
49
+ H H15 1 0.94391735 0.63062861 0.77895036 1 0.093895 5e-06 0.100043 0.102734 -1.4e-05 1.03498 0.0
50
+ H H16 1 0.06727168 0.94828444 0.74684025 1 0.061889 -1.2e-05 0.101217 0.101178 -9e-06 1.003199 0.0
51
+ H H17 1 0.43273875 0.25315802 0.05171044 1 0.061708 1.2e-05 0.101178 0.101153 9e-06 1.003264 0.0
52
+ H H18 1 0.93271363 0.05173497 0.25320178 1 0.075567 1.2e-05 0.101213 0.10111 9e-06 1.0034 0.0
53
+ H H19 1 0.56727054 0.74679919 0.94827216 1 0.075572 -1.2e-05 0.101165 0.101056 -9e-06 1.003601 0.0
54
+ H H20 1 0.07229875 0.10709475 0.75069854 1 0.106291 8e-06 0.104529 0.112916 -9e-06 0.993633 0.0
55
+ H H21 1 0.42771243 0.24929823 0.89289905 1 0.106078 -8e-06 0.104501 0.112854 9e-06 0.993676 0.0
56
+ H H22 1 0.92769302 0.89292554 0.24930389 1 0.106459 -8e-06 0.104538 0.112936 9e-06 0.993575 0.0
57
+ H H23 1 0.57229004 0.75069655 0.10708280 1 0.106207 8e-06 0.104512 0.112939 -9e-06 0.993561 0.0
58
+ H H24 1 0.42975987 0.67252161 0.56323522 1 0.094302 -0.000114 0.102881 0.10604 -0.000137 1.024508 0.0
59
+ H H25 1 0.07024582 0.43676512 0.32747075 1 0.094361 0.000115 0.102916 0.106071 0.000137 1.024445 0.0
60
+ H H26 1 0.57024397 0.32749083 0.43681518 1 0.091582 0.000115 0.102955 0.106082 0.000137 1.024437 0.0
61
+ H H27 1 0.92974582 0.56319075 0.67251631 1 0.093873 -0.000115 0.102963 0.106074 -0.000137 1.024408 0.0
62
+ H H28 1 0.42053028 0.51630594 0.55821443 1 0.097589 -8e-06 0.102057 0.103252 5e-05 1.027695 0.0
63
+ H H29 1 0.07946734 0.44179060 0.48369091 1 0.097622 8e-06 0.102073 0.103298 -5e-05 1.027575 0.0
64
+ H H30 1 0.57948968 0.48370107 0.44184140 1 0.09634 9e-06 0.102042 0.103211 -5e-05 1.027599 0.0
65
+ H H31 1 0.92050803 0.55816016 0.51630231 1 0.096441 -9e-06 0.102047 0.103205 5e-05 1.027592 0.0
66
+ H H32 1 0.06837716 0.65720126 0.80790697 1 0.095839 3.6e-05 0.100457 0.100835 3.7e-05 1.051604 0.0
67
+ H H33 1 0.43161794 0.19209745 0.34280436 1 0.095882 -3.6e-05 0.10047 0.100852 -3.7e-05 1.05162 0.0
68
+ H H34 1 0.93162941 0.34279697 0.19212866 1 0.095487 -3.6e-05 0.100367 0.100781 -3.7e-05 1.05157 0.0
69
+ H H35 1 0.56836719 0.80787115 0.65719939 1 0.095397 3.7e-05 0.100367 0.100818 3.7e-05 1.051497 0.0
70
+ H H36 1 0.07353677 0.81476175 0.81343487 1 0.057723 2.3e-05 0.102734 0.103108 1.3e-05 1.002434 0.0
71
+ H H37 1 0.42646608 0.18656349 0.18524059 1 0.057727 -2.3e-05 0.102767 0.103203 -1.3e-05 1.002443 0.0
72
+ H H38 1 0.92645875 0.18524107 0.18660478 1 0.057993 -2.3e-05 0.102698 0.103043 -1.3e-05 1.002477 0.0
73
+ H H39 1 0.57353063 0.81339827 0.81475913 1 0.058285 2.3e-05 0.102697 0.103101 1.3e-05 1.002475 0.0
74
+ H H40 1 0.54779271 0.31403761 0.60159145 1 0.084049 -0.001522 0.117584 0.088294 -0.00142 1.033804 0.0
75
+ H H41 1 0.95221665 0.39839903 0.68596356 1 0.083936 0.001522 0.117584 0.088263 0.001419 1.033862 0.0
76
+ H H42 1 0.45218972 0.68600443 0.39842805 1 0.084577 0.001525 0.117569 0.088266 0.001421 1.03356 0.0
77
+ H H43 1 0.04780226 0.60157768 0.31399948 1 0.084479 -0.001524 0.117604 0.088338 -0.001421 1.033567 0.0
78
+ H H44 1 0.57509647 0.03560380 0.57720943 1 0.10566 0.00018 0.124017 0.10116 0.000154 0.995524 0.0
79
+ H H45 1 0.92490863 0.42278796 0.96439684 1 0.105698 -0.00018 0.123999 0.101108 -0.000153 0.995552 0.0
80
+ H H46 1 0.42489032 0.96443595 0.42281023 1 0.105672 -0.000178 0.123982 0.100998 -0.000152 0.995808 0.0
81
+ H H47 1 0.07511097 0.57719025 0.03556507 1 0.105715 0.000178 0.123975 0.101002 0.000152 0.995777 0.0
82
+ H H48 1 0.75200275 0.88070163 0.52034069 1 0.103439 0.005007 0.119694 0.090603 0.003134 0.979804 0.002
83
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+ O O183 1 0.84402980 0.62868200 0.40004172 1 -1.180944 0.00014 -0.318018 -0.551548 0.000162 2.319255 0.0
218
+ O O184 1 0.14899197 0.47851857 0.74546528 1 -1.170605 0.00016 -0.31534 -0.544283 9.6e-05 2.337149 0.0
219
+ O O185 1 0.35100389 0.25453984 0.52148286 1 -1.170541 -0.00016 -0.31539 -0.544364 -9.6e-05 2.33698 0.0
220
+ O O186 1 0.85103031 0.52147372 0.25452584 1 -1.170092 -0.00016 -0.315207 -0.544217 -9.7e-05 2.336947 0.0
221
+ O O187 1 0.64897024 0.74547235 0.47852538 1 -1.170109 0.00016 -0.31518 -0.544183 9.7e-05 2.337052 0.0
222
+ O O188 1 0.91137625 0.04078827 0.48304120 1 -1.119177 -0.017253 -0.351016 -0.47459 -0.014057 2.707179 -0.018
223
+ O O189 1 0.58863386 0.51694036 0.95921180 1 -1.119043 0.017252 -0.350895 -0.474427 0.014056 2.707198 0.018
224
+ O O190 1 0.08860057 0.95928260 0.51692056 1 -1.119204 0.017324 -0.351022 -0.474519 0.014109 2.707946 0.018
225
+ O O191 1 0.41139765 0.48307760 0.04072347 1 -1.119397 -0.017324 -0.351069 -0.474544 -0.01411 2.707843 -0.018
qmof_database/relaxed_structures/qmof-31bbc88.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C12(N3O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.21411110
5
+ _cell_length_b 8.82093691
6
+ _cell_length_c 13.07614013
7
+ _cell_angle_alpha 90.00012634
8
+ _cell_angle_beta 89.99965969
9
+ _cell_angle_gamma 93.36480491
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C12(N3O4)2
12
+ _chemical_formula_sum 'Cd2 H28 C24 N12 O16'
13
+ _cell_volume 830.66855205
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 0.99999332 0.50000115 0.49999416 1 0 1.158629 0 1.625716 0 0 0.958982 0 2.072652 0 0 1.013159 0 2.021401 0 0 0.79484 0.918025 0 2.109876 0
49
+ Cd Cd1 1 0.49999904 0.49999539 0.00000186 1 0 1.158656 0 1.625663 0 0 0.959013 0 2.072625 0 0 1.01319 0 2.021367 0 0 0.794868 0.918051 0 2.109856 0
50
+ H H2 1 0.36382392 0.39151568 0.58873919 1 0 0.421454 0 0.882477 0 0 0.385637 0 0.955515 0 0 0.397119 0 0.938525 0 0 0.288813 0.377365 0 0.967729 0
51
+ H H3 1 0.13616297 0.60848201 0.08875120 1 0 0.421315 0 0.882657 0 0 0.385493 0 0.955717 0 0 0.396983 0 0.938715 0 0 0.288774 0.377222 0 0.96793 0
52
+ H H4 1 0.63616240 0.60848876 0.41124464 1 0 0.421273 0 0.882712 0 0 0.385545 0 0.955672 0 0 0.397028 0 0.938665 0 0 0.288804 0.377275 0 0.967883 0
53
+ H H5 1 0.86382430 0.39151111 0.91125021 1 0 0.421427 0 0.882511 0 0 0.385624 0 0.955547 0 0 0.39711 0 0.938549 0 0 0.288842 0.377355 0 0.967757 0
54
+ H H6 1 0.19935502 0.32727050 0.66091438 1 0 0.421337 0 0.875933 0 0 0.390061 0 0.941559 0 0 0.399958 0 0.926814 0 0 0.292838 0.382864 0 0.952309 0
55
+ H H7 1 0.30063666 0.67272750 0.16092442 1 0 0.421236 0 0.87607 0 0 0.389987 0 0.941649 0 0 0.399884 0 0.926905 0 0 0.292778 0.38279 0 0.952398 0
56
+ H H8 1 0.80063524 0.67272836 0.33907021 1 0 0.421323 0 0.875954 0 0 0.390071 0 0.941571 0 0 0.399955 0 0.926833 0 0 0.292796 0.382881 0 0.952318 0
57
+ H H9 1 0.69935352 0.32726909 0.83907623 1 0 0.421264 0 0.876016 0 0 0.389969 0 0.941662 0 0 0.399873 0 0.926914 0 0 0.292769 0.382771 0 0.952411 0
58
+ H H10 1 0.98557861 0.49928702 0.26132512 1 0 0.073631 0 0.988275 0 0 0.077337 0 1.062432 0 0 0.079475 0 1.060674 0 0 0.111501 0.075646 0 1.063861 0
59
+ H H11 1 0.51443318 0.50071070 0.76133201 1 0 0.073585 0 0.988224 0 0 0.077288 0 1.0624 0 0 0.079426 0 1.060639 0 0 0.111501 0.075595 0 1.063835 0
60
+ H H12 1 0.01443386 0.50071233 0.73866253 1 0 0.073594 0 0.988316 0 0 0.077309 0 1.062459 0 0 0.079446 0 1.060699 0 0 0.11154 0.075621 0 1.06389 0
61
+ H H13 1 0.48556532 0.49928607 0.23867017 1 0 0.073625 0 0.988254 0 0 0.077338 0 1.0624 0 0 0.079474 0 1.060645 0 0 0.11147 0.075647 0 1.06383 0
62
+ H H14 1 0.00584500 0.32438292 0.11199353 1 0 0.125582 0 0.957571 0 0 0.129469 0 1.027355 0 0 0.133332 0 1.024872 0 0 0.111653 0.126503 0 1.029486 0
63
+ H H15 1 0.49417057 0.67560980 0.61200065 1 0 0.125624 0 0.957455 0 0 0.129458 0 1.027282 0 0 0.133327 0 1.024794 0 0 0.111641 0.126483 0 1.029428 0
64
+ H H16 1 0.99418368 0.67560544 0.88799488 1 0 0.125615 0 0.957511 0 0 0.12946 0 1.027338 0 0 0.133321 0 1.024861 0 0 0.111657 0.126497 0 1.029468 0
65
+ H H17 1 0.50582968 0.32439609 0.38800383 1 0 0.125579 0 0.957708 0 0 0.12949 0 1.027449 0 0 0.133377 0 1.024944 0 0 0.11168 0.126515 0 1.029588 0
66
+ H H18 1 0.11406477 0.96586428 0.32605931 1 0 0.125484 0 0.952556 0 0 0.131215 0 1.018247 0 0 0.134897 0 1.016687 0 0 0.109157 0.127671 0 1.020724 0
67
+ H H19 1 0.38593053 0.03412975 0.82606121 1 0 0.125497 0 0.952661 0 0 0.131257 0 1.01831 0 0 0.134943 0 1.016746 0 0 0.109172 0.127712 0 1.02079 0
68
+ H H20 1 0.88593356 0.03412795 0.67394440 1 0 0.125573 0 0.952599 0 0 0.131293 0 1.01828 0 0 0.134978 0 1.016717 0 0 0.109162 0.127744 0 1.020774 0
69
+ H H21 1 0.61408185 0.96586733 0.17395397 1 0 0.125506 0 0.952632 0 0 0.131276 0 1.018269 0 0 0.134961 0 1.016704 0 0 0.109139 0.127728 0 1.020764 0
70
+ H H22 1 0.09318989 0.15783349 0.46701317 1 0 0.090921 0 0.933039 0 0 0.099927 0 0.995296 0 0 0.102478 0 0.992371 0 0 0.119623 0.097954 0 0.997626 0
71
+ H H23 1 0.40678600 0.84216392 0.96701700 1 0 0.090983 0 0.933028 0 0 0.100052 0 0.995218 0 0 0.102587 0 0.992309 0 0 0.119697 0.09808 0 0.997549 0
72
+ H H24 1 0.90679075 0.84216743 0.53298366 1 0 0.090952 0 0.933018 0 0 0.1 0 0.995247 0 0 0.102544 0 0.992326 0 0 0.119654 0.098028 0 0.997576 0
73
+ H H25 1 0.59322356 0.15783196 0.03299589 1 0 0.091045 0 0.933086 0 0 0.099998 0 0.995377 0 0 0.102588 0 0.992407 0 0 0.119677 0.098025 0 0.997705 0
74
+ H H26 1 0.12441937 0.91280957 0.13585175 1 0 0.086697 0 0.936465 0 0 0.092775 0 1.007251 0 0 0.096586 0 1.002538 0 0 0.119007 0.089628 0 1.01124 0
75
+ H H27 1 0.37558528 0.08719432 0.63586294 1 0 0.086647 0 0.936498 0 0 0.092755 0 1.007244 0 0 0.096567 0 1.002533 0 0 0.118973 0.089607 0 1.011239 0
76
+ H H28 1 0.87559166 0.08718861 0.86414508 1 0 0.086527 0 0.936182 0 0 0.092608 0 1.007003 0 0 0.09642 0 1.002292 0 0 0.118923 0.089459 0 1.010998 0
77
+ H H29 1 0.62441935 0.91281733 0.36415378 1 0 0.086483 0 0.936397 0 0 0.092625 0 1.007126 0 0 0.096437 0 1.002418 0 0 0.118947 0.08948 0 1.011118 0
78
+ C C30 1 0.01278941 0.38017338 0.27217768 1 0 0.116568 0 3.721606 0 0 0.08585 0 3.97313 0 0 0.09147 0 3.99509 0 0 0.035222 0.081673 0 3.95925 0
79
+ C C31 1 0.48721774 0.61982529 0.77218779 1 0 0.116665 0 3.721421 0 0 0.085948 0 3.972906 0 0 0.09157 0 3.99486 0 0 0.035195 0.0818 0 3.958978 0
80
+ C C32 1 0.98721868 0.61982020 0.72780844 1 0 0.116622 0 3.721298 0 0 0.085918 0 3.972768 0 0 0.091538 0 3.994722 0 0 0.035101 0.081738 0 3.9589 0
81
+ C C33 1 0.51278922 0.38017507 0.22781974 1 0 0.116495 0 3.721652 0 0 0.085822 0 3.973151 0 0 0.091442 0 3.995118 0 0 0.035241 0.081653 0 3.959252 0
82
+ C C34 1 0.02422043 0.28315181 0.18953700 1 0 -0.133401 0 3.673024 0 0 -0.153817 0 3.920814 0 0 -0.16053 0 3.94205 0 0 -0.07589 -0.149432 0 3.906886 0
83
+ C C35 1 0.47578867 0.71683872 0.68954500 1 0 -0.133489 0 3.67272 0 0 -0.153834 0 3.92055 0 0 -0.160552 0 3.941779 0 0 -0.075861 -0.149448 0 3.906639 0
84
+ C C36 1 0.97579580 0.71683741 0.81045524 1 0 -0.133454 0 3.672569 0 0 -0.153835 0 3.920444 0 0 -0.160545 0 3.941669 0 0 -0.075811 -0.149453 0 3.906523 0
85
+ C C37 1 0.52421444 0.28316950 0.31046483 1 0 -0.133409 0 3.672921 0 0 -0.153846 0 3.920746 0 0 -0.160563 0 3.941925 0 0 -0.075895 -0.149464 0 3.906848 0
86
+ C C38 1 0.05935262 0.13055757 0.20745648 1 0 0.096071 0 3.778855 0 0 0.111036 0 4.009281 0 0 0.113963 0 4.032009 0 0 0.011774 0.109407 0 3.993395 0
87
+ C C39 1 0.44065378 0.86943976 0.70746330 1 0 0.096137 0 3.778603 0 0 0.111001 0 4.00919 0 0 0.113931 0 4.031913 0 0 0.011798 0.109368 0 3.993309 0
88
+ C C40 1 0.94065976 0.86943951 0.79253958 1 0 0.096234 0 3.778527 0 0 0.11109 0 4.009071 0 0 0.114021 0 4.031794 0 0 0.011848 0.10946 0 3.99319 0
89
+ C C41 1 0.55935313 0.13055947 0.29254653 1 0 0.09609 0 3.778622 0 0 0.110953 0 4.009245 0 0 0.113882 0 4.03198 0 0 0.011773 0.109322 0 3.993356 0
90
+ C C42 1 0.08543470 0.08321608 0.30865446 1 0 -0.14366 0 3.657274 0 0 -0.160581 0 3.901745 0 0 -0.168923 0 3.923743 0 0 -0.073362 -0.154553 0 3.887241 0
91
+ C C43 1 0.41456910 0.91677808 0.80865915 1 0 -0.143757 0 3.657386 0 0 -0.160671 0 3.901902 0 0 -0.169016 0 3.923891 0 0 -0.073413 -0.15464 0 3.887399 0
92
+ C C44 1 0.91457347 0.91677977 0.69134466 1 0 -0.14385 0 3.657289 0 0 -0.160721 0 3.901791 0 0 -0.169065 0 3.923782 0 0 -0.073409 -0.154695 0 3.887288 0
93
+ C C45 1 0.58542819 0.08322320 0.19135527 1 0 -0.143677 0 3.65756 0 0 -0.160585 0 3.901971 0 0 -0.168932 0 3.92398 0 0 -0.073374 -0.15456 0 3.887467 0
94
+ C C46 1 0.07179338 0.18822083 0.38734904 1 0 0.13958 0 3.693466 0 0 0.105976 0 3.946034 0 0 0.113921 0 3.964589 0 0 0.048986 0.100609 0 3.933235 0
95
+ C C47 1 0.42819575 0.81177437 0.88735581 1 0 0.13961 0 3.693513 0 0 0.10594 0 3.94606 0 0 0.113901 0 3.964618 0 0 0.048929 0.100568 0 3.933269 0
96
+ C C48 1 0.92819683 0.81177689 0.61264473 1 0 0.139638 0 3.693301 0 0 0.105976 0 3.945849 0 0 0.11393 0 3.964405 0 0 0.048968 0.10061 0 3.933053 0
97
+ C C49 1 0.57181081 0.18821577 0.11265325 1 0 0.139446 0 3.693348 0 0 0.105914 0 3.94587 0 0 0.11383 0 3.964411 0 0 0.048933 0.100546 0 3.933075 0
98
+ C C50 1 0.06524417 0.02297055 0.12303545 1 0 0.09808 0 3.62637 0 0 0.065412 0 3.887146 0 0 0.071371 0 3.899349 0 0 0.08044 0.061215 0 3.879275 0
99
+ C C51 1 0.43476751 0.97703231 0.62304399 1 0 0.098157 0 3.626224 0 0 0.065489 0 3.887064 0 0 0.071447 0 3.899261 0 0 0.080561 0.061292 0 3.879193 0
100
+ C C52 1 0.93477918 0.97702336 0.87696520 1 0 0.098228 0 3.626235 0 0 0.065612 0 3.887006 0 0 0.071564 0 3.899212 0 0 0.080518 0.061414 0 3.879133 0
101
+ C C53 1 0.56523152 0.02297808 0.37697196 1 0 0.098207 0 3.62654 0 0 0.065503 0 3.887406 0 0 0.071451 0 3.899622 0 0 0.080514 0.061305 0 3.879536 0
102
+ N N54 1 0.03487788 0.33378907 0.36959397 1 0 -0.345722 0 3.283553 0 0 -0.258109 0 3.542912 0 0 -0.280895 0 3.565326 0 0 -0.33371 -0.241685 0 3.527333 0
103
+ N N55 1 0.46511830 0.66620397 0.86959887 1 0 -0.345847 0 3.283545 0 0 -0.258209 0 3.542918 0 0 -0.28099 0 3.565315 0 0 -0.33376 -0.24179 0 3.527352 0
104
+ N N56 1 0.96512058 0.66620657 0.63039903 1 0 -0.345864 0 3.283373 0 0 -0.258221 0 3.542741 0 0 -0.281008 0 3.565151 0 0 -0.333761 -0.241798 0 3.527173 0
105
+ N N57 1 0.53488432 0.33379176 0.13040637 1 0 -0.34567 0 3.28321 0 0 -0.258105 0 3.542549 0 0 -0.280894 0 3.564976 0 0 -0.333712 -0.24168 0 3.52697 0
106
+ N N58 1 0.99437703 0.05760787 0.03568097 1 0 -0.194421 0 3.026176 0 0 -0.165058 0 3.315745 0 0 -0.17444 0 3.334118 0 0 -0.206492 -0.158477 0 3.303125 0
107
+ N N59 1 0.50563182 0.94239480 0.53569085 1 0 -0.194522 0 3.026054 0 0 -0.165157 0 3.315622 0 0 -0.174539 0 3.333992 0 0 -0.206562 -0.158577 0 3.303004 0
108
+ N N60 1 0.00563794 0.94238472 0.96431357 1 0 -0.194552 0 3.026394 0 0 -0.165189 0 3.315935 0 0 -0.17457 0 3.334308 0 0 -0.206581 -0.158609 0 3.303315 0
109
+ N N61 1 0.49437007 0.05761792 0.46432433 1 0 -0.194371 0 3.026456 0 0 -0.16498 0 3.316023 0 0 -0.17436 0 3.3344 0 0 -0.206579 -0.158399 0 3.303403 0
110
+ N N62 1 0.30901739 0.67803472 0.37105217 1 0 0.6912 0 4.145074 0 0 0.712969 0 4.453546 0 0 0.740462 0 4.459548 0 0 0.09839 0.693631 0 4.448673 0
111
+ N N63 1 0.19097116 0.32197630 0.87105285 1 0 0.691382 0 4.144556 0 0 0.713075 0 4.453094 0 0 0.740574 0 4.459094 0 0 0.098406 0.693738 0 4.448222 0
112
+ N N64 1 0.69097211 0.32198000 0.62894389 1 0 0.691276 0 4.144656 0 0 0.713046 0 4.45314 0 0 0.740513 0 4.459135 0 0 0.098462 0.693704 0 4.448279 0
113
+ N N65 1 0.80901803 0.67803048 0.12894551 1 0 0.691354 0 4.144905 0 0 0.713119 0 4.453368 0 0 0.740603 0 4.459373 0 0 0.098458 0.693783 0 4.448495 0
114
+ O O66 1 0.14757979 0.71326115 0.39773541 1 0 -0.471525 0 1.811644 0 0 -0.446277 0 2.046292 0 0 -0.463638 0 2.03826 0 0 -0.18738 -0.433133 0 2.052114 0
115
+ O O67 1 0.35240117 0.28674071 0.89774392 1 0 -0.471552 0 1.811302 0 0 -0.446369 0 2.04608 0 0 -0.463739 0 2.038058 0 0 -0.187393 -0.433223 0 2.051899 0
116
+ O O68 1 0.85240236 0.28674320 0.60225606 1 0 -0.471546 0 1.811462 0 0 -0.446372 0 2.046181 0 0 -0.463729 0 2.038157 0 0 -0.18738 -0.433221 0 2.051999 0
117
+ O O69 1 0.64758358 0.71325917 0.10225979 1 0 -0.471541 0 1.811526 0 0 -0.446331 0 2.046238 0 0 -0.463698 0 2.038213 0 0 -0.187364 -0.433182 0 2.052058 0
118
+ O O70 1 0.38336771 0.73435840 0.29108201 1 0 -0.46448 0 1.791393 0 0 -0.450902 0 2.013861 0 0 -0.464076 0 2.005283 0 0 -0.181014 -0.440606 0 2.019668 0
119
+ O O71 1 0.11663426 0.26565495 0.79107826 1 0 -0.464536 0 1.791224 0 0 -0.450897 0 2.01371 0 0 -0.464051 0 2.005095 0 0 -0.181005 -0.440606 0 2.019522 0
120
+ O O72 1 0.61663029 0.26566104 0.70891711 1 0 -0.464567 0 1.791373 0 0 -0.45093 0 2.013799 0 0 -0.464101 0 2.005249 0 0 -0.181102 -0.440639 0 2.019614 0
121
+ O O73 1 0.88336746 0.73435323 0.20891627 1 0 -0.464555 0 1.791419 0 0 -0.450963 0 2.013906 0 0 -0.464131 0 2.005317 0 0 -0.181032 -0.440668 0 2.019716 0
122
+ O O74 1 0.39376524 0.58495660 0.42545104 1 0 -0.466313 0 1.812785 0 0 -0.441288 0 2.032944 0 0 -0.457744 0 2.026319 0 0 -0.172548 -0.429094 0 2.037276 0
123
+ O O75 1 0.10621731 0.41505785 0.92544602 1 0 -0.466463 0 1.812847 0 0 -0.441348 0 2.033 0 0 -0.457796 0 2.026367 0 0 -0.172579 -0.42916 0 2.037336 0
124
+ O O76 1 0.60622578 0.41506156 0.57454808 1 0 -0.466383 0 1.812769 0 0 -0.441302 0 2.032892 0 0 -0.457734 0 2.026266 0 0 -0.172552 -0.429098 0 2.037218 0
125
+ O O77 1 0.89376628 0.58494767 0.07455004 1 0 -0.466423 0 1.812811 0 0 -0.441353 0 2.032953 0 0 -0.457802 0 2.026331 0 0 -0.1726 -0.429166 0 2.037293 0
126
+ O O78 1 0.22768326 0.36922948 0.59270234 1 0 -0.846262 0 1.891221 0 0 -0.79102 0 2.098218 0 0 -0.811288 0 2.063633 0 0 -0.594355 -0.776093 0 2.122929 0
127
+ O O79 1 0.27230583 0.63075466 0.09271624 1 0 -0.846054 0 1.89144 0 0 -0.790832 0 2.09845 0 0 -0.811085 0 2.063798 0 0 -0.594283 -0.775902 0 2.123157 0
128
+ O O80 1 0.77230392 0.63076137 0.40727919 1 0 -0.846093 0 1.891454 0 0 -0.790978 0 2.098167 0 0 -0.811212 0 2.063643 0 0 -0.594337 -0.776063 0 2.122843 0
129
+ O O81 1 0.72768099 0.36922711 0.90728900 1 0 -0.846144 0 1.891251 0 0 -0.790877 0 2.098223 0 0 -0.811162 0 2.063603 0 0 -0.594316 -0.775946 0 2.122929 0
qmof_database/relaxed_structures/qmof-34626db.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH7C9N2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 28.04616725
5
+ _cell_length_b 29.20565530
6
+ _cell_length_c 30.40274565
7
+ _cell_angle_alpha 88.38706205
8
+ _cell_angle_beta 88.28757972
9
+ _cell_angle_gamma 85.05816237
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH7C9N2
12
+ _chemical_formula_sum 'Cu12 H84 C108 N24'
13
+ _cell_volume 24791.26042000
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
+ Cu Cu0 1 0.75665522 0.23126765 0.15756718 1 0.539263 0 0.485984 0.204146 0 2.122206 0
35
+ Cu Cu1 1 0.83054085 0.23166578 0.23335825 1 0.546928 0 0.489374 0.207637 0 2.126145 0
36
+ Cu Cu2 1 0.76560832 0.14829730 0.22814924 1 0.535955 0 0.483741 0.202747 0 2.113597 0
37
+ Cu Cu3 1 0.79412791 0.80310676 0.84595094 1 0.545427 0 0.48448 0.205656 0 2.11349 0
38
+ Cu Cu4 1 0.88425557 0.79439115 0.77975221 1 0.5434 0 0.485623 0.204571 0 2.117763 0
39
+ Cu Cu5 1 0.82144872 0.88902088 0.78878464 1 0.538135 0 0.485425 0.203146 0 2.129415 0
40
+ Cu Cu6 1 0.20495052 0.21507635 0.83490761 1 0.544127 0 0.485409 0.206993 0 2.117441 0
41
+ Cu Cu7 1 0.12348838 0.20233474 0.76852019 1 0.532524 0 0.484265 0.203103 0 2.12351 0
42
+ Cu Cu8 1 0.21609836 0.13156162 0.76984082 1 0.543538 0 0.48598 0.205291 0 2.116273 0
43
+ Cu Cu9 1 0.22409790 0.76288374 0.13691669 1 0.541181 0 0.48223 0.202993 0 2.108261 0
44
+ Cu Cu10 1 0.15506227 0.74568007 0.21833431 1 0.544823 0 0.485429 0.205372 0 2.120226 0
45
+ Cu Cu11 1 0.22623549 0.82409576 0.22244906 1 0.543537 0 0.484329 0.207393 0 2.106941 0
46
+ H H12 1 0.79379195 0.31014348 0.09349685 1 0.078863 0 0.120134 0.112112 0 0.988537 0
47
+ H H13 1 0.88869303 0.31532153 0.20282872 1 0.084484 0 0.12081 0.11085 0 0.99159 0
48
+ H H14 1 0.68537969 0.08774761 0.19454710 1 0.096218 0 0.1201 0.111714 0 0.988377 0
49
+ H H15 1 0.66935764 0.20480693 0.10380259 1 0.079968 0 0.12013 0.109471 0 0.991892 0
50
+ H H16 1 0.89299694 0.20037293 0.31474551 1 0.09369 0 0.119879 0.108892 0 0.990793 0
51
+ H H17 1 0.81396267 0.08056135 0.30176121 1 0.082932 0 0.120412 0.112588 0 0.988539 0
52
+ H H18 1 0.81738552 0.71500501 0.90750245 1 0.06254 0 0.119905 0.111527 0 0.98895 0
53
+ H H19 1 0.93901026 0.70259064 0.81604400 1 0.086666 0 0.120078 0.110426 0 0.99227 0
54
+ H H20 1 0.74482976 0.96569127 0.82696725 1 0.108602 0 0.120436 0.111994 0 0.987773 0
55
+ H H21 1 0.69469357 0.84278961 0.88935635 1 0.084914 0 0.12018 0.110136 0 0.991257 0
56
+ H H22 1 0.94714365 0.81613312 0.69348035 1 0.088358 0 0.120286 0.110715 0 0.990165 0
57
+ H H23 1 0.87118313 0.94942825 0.71554403 1 0.078091 0 0.120193 0.112321 0 0.987839 0
58
+ H H24 1 0.16532369 0.30862432 0.87906779 1 0.108016 0 0.120248 0.11073 0 0.990821 0
59
+ H H25 1 0.04379391 0.27842510 0.80346409 1 0.093778 0 0.120161 0.111899 0 0.987461 0
60
+ H H26 1 0.30010809 0.06867093 0.81466527 1 0.05549 0 0.120239 0.110537 0 0.992105 0
61
+ H H27 1 0.28367873 0.18219146 0.90414819 1 0.091226 0 0.11975 0.111624 0 0.988261 0
62
+ H H28 1 0.06810785 0.16324770 0.69010987 1 0.100927 0 0.119983 0.111838 0 0.987981 0
63
+ H H29 1 0.20004885 0.07443852 0.68494879 1 0.089969 0 0.120086 0.109794 0 0.991806 0
64
+ H H30 1 0.19247808 0.68793345 0.07126353 1 0.098029 0 0.119552 0.111859 0 0.990358 0
65
+ H H31 1 0.10564186 0.65905134 0.18737470 1 0.081573 0 0.119851 0.109022 0 0.994205 0
66
+ H H32 1 0.30497842 0.89112374 0.19143413 1 0.101997 0 0.119791 0.111438 0 0.988332 0
67
+ H H33 1 0.29970901 0.80929782 0.07527833 1 0.092341 0 0.11977 0.109513 0 0.993376 0
68
+ H H34 1 0.08450158 0.77325777 0.29812738 1 0.10122 0 0.120764 0.113 0 0.988297 0
69
+ H H35 1 0.18885775 0.87288201 0.31040075 1 0.083249 0 0.120826 0.11198 0 0.989448 0
70
+ H H36 1 0.91884071 0.00388688 0.50295324 1 0.068138 0 0.100763 0.112257 0 1.008266 0
71
+ H H37 1 0.06571779 0.95956576 0.53301947 1 0.026596 0 0.100154 0.080386 0 0.994555 0
72
+ H H38 1 0.01151416 0.09603818 0.48910815 1 0.026589 0 0.101328 0.112596 0 1.015608 0
73
+ H H39 1 0.01535974 0.99684443 0.40289699 1 0.060953 0 0.101462 0.115971 0 1.010883 0
74
+ H H40 1 0.98874424 0.49658767 0.09910801 1 0.057519 0 0.101565 0.110537 0 1.021483 0
75
+ H H41 1 0.03745111 0.53637756 0.96830637 1 0.060005 0 0.100117 0.081528 0 0.982514 0
76
+ H H42 1 0.89250651 0.51123177 0.00942617 1 0.063858 0 0.100506 0.111542 0 1.011052 0
77
+ H H43 1 0.99043041 0.40353874 0.00648050 1 0.077753 0 0.101957 0.116066 0 1.012152 0
78
+ H H44 1 0.47564417 0.10164140 0.01588683 1 0.05045 0 0.101292 0.111668 0 1.015377 0
79
+ H H45 1 0.45576929 0.96338155 0.97643445 1 0.037154 0 0.100154 0.080793 0 0.993286 0
80
+ H H46 1 0.48578951 0.00389238 0.10803002 1 0.033512 0 0.100133 0.11081 0 1.011523 0
81
+ H H47 1 0.58914930 0.00935074 0.01832134 1 0.049571 0 0.101642 0.115572 0 1.012676 0
82
+ H H48 1 0.93233270 0.36951624 0.15653311 1 0.032727 0 0.094637 0.091619 0 0.99791 0
83
+ H H49 1 0.98033341 0.41514598 0.10811516 1 0.063223 0 0.096837 0.094811 0 0.994521 0
84
+ H H50 1 0.86285163 0.37124312 0.08008495 1 0.038397 0 0.098568 0.097558 0 0.997359 0
85
+ H H51 1 0.88899586 0.44150034 0.05646567 1 0.066361 0 0.095024 0.094209 0 1.008647 0
86
+ H H52 1 0.97407799 0.64078823 0.86875098 1 0.04443 0 0.093836 0.091223 0 0.997293 0
87
+ H H53 1 0.00760189 0.58345632 0.92025378 1 0.043686 0 0.092479 0.085206 0 1.017147 0
88
+ H H54 1 0.88297788 0.64384144 0.92783810 1 0.050276 0 0.09787 0.096857 0 1.000766 0
89
+ H H55 1 0.90375835 0.57422384 0.95266076 1 0.028561 0 0.097483 0.097646 0 1.001031 0
90
+ H H56 1 0.11400934 0.38673015 0.89539800 1 0.057457 0 0.097465 0.097792 0 0.989208 0
91
+ H H57 1 0.00659227 0.39816413 0.92512820 1 0.036838 0 0.09595 0.089963 0 1.00116 0
92
+ H H58 1 0.02317205 0.34164454 0.87145997 1 0.046128 0 0.098256 0.097491 0 0.993144 0
93
+ H H59 1 0.08795478 0.45914105 0.94246657 1 0.042753 0 0.095961 0.097732 0 0.998341 0
94
+ H H60 1 0.09449427 0.58670568 0.15191558 1 0.007785 0 0.093288 0.088451 0 1.001471 0
95
+ H H61 1 0.05554351 0.52875652 0.11934160 1 0.022868 0 0.094645 0.089615 0 1.000005 0
96
+ H H62 1 0.12459717 0.62250103 0.06009272 1 0.009974 0 0.098795 0.099549 0 0.994081 0
97
+ H H63 1 0.06646647 0.57784722 0.02922388 1 0.030587 0 0.095885 0.094162 0 1.005243 0
98
+ H H64 1 0.60814762 0.16264503 0.06706020 1 0.046485 0 0.094673 0.091848 0 0.998037 0
99
+ H H65 1 0.56272627 0.11380031 0.02380238 1 0.040614 0 0.096701 0.094853 0 0.992581 0
100
+ H H66 1 0.61976705 0.07906733 0.13079664 1 0.038954 0 0.098693 0.097245 0 0.998435 0
101
+ H H67 1 0.54696294 0.05821537 0.10960118 1 0.068196 0 0.094923 0.093909 0 1.00969 0
102
+ H H68 1 0.35620380 0.86403075 0.03931466 1 0.039422 0 0.09374 0.090637 0 0.99875 0
103
+ H H69 1 0.40755882 0.91804922 0.00569809 1 -0.005493 0 0.092388 0.08565 0 1.017121 0
104
+ H H70 1 0.36406565 0.91690293 0.12451421 1 0.063328 0 0.097617 0.096333 0 1.002211 0
105
+ H H71 1 0.43034895 0.94194924 0.10034027 1 0.003003 0 0.097128 0.096394 0 1.003044 0
106
+ H H72 1 0.61671935 0.89489081 0.90794262 1 0.052909 0 0.097343 0.097874 0 0.989688 0
107
+ H H73 1 0.60456101 0.99587089 0.93918735 1 0.082224 0 0.096457 0.091172 0 1.000707 0
108
+ H H74 1 0.67008341 0.98159890 0.88913528 1 0.030212 0 0.098067 0.096838 0 0.993688 0
109
+ H H75 1 0.53791011 0.91787086 0.95249566 1 0.048235 0 0.096106 0.097997 0 0.999048 0
110
+ H H76 1 0.35564938 0.02866063 0.87236291 1 0.038702 0 0.094311 0.091927 0 0.997079 0
111
+ H H77 1 0.40830867 0.99317169 0.92773548 1 0.061253 0 0.092735 0.085825 0 1.016306 0
112
+ H H78 1 0.34888879 0.11382635 0.93016588 1 0.046329 0 0.097786 0.096102 0 1.00242 0
113
+ H H79 1 0.41708200 0.09198450 0.95722679 1 0.056354 0 0.097667 0.09794 0 1.002505 0
114
+ H H80 1 0.94539424 0.15224753 0.36414962 1 0.059452 0 0.094674 0.091098 0 0.997602 0
115
+ H H81 1 0.99898833 0.10293675 0.40979259 1 0.024747 0 0.097223 0.09585 0 0.99229 0
116
+ H H82 1 0.88366097 0.07017927 0.36499036 1 0.067625 0 0.098745 0.097773 0 0.997231 0
117
+ H H83 1 0.91133231 0.05051198 0.43514620 1 0.037048 0 0.094957 0.093856 0 1.009062 0
118
+ H H84 1 0.15826905 0.02954141 0.62752720 1 0.026646 0 0.0943 0.092319 0 0.996547 0
119
+ H H85 1 0.11142923 0.99041616 0.57505029 1 0.044106 0 0.093439 0.087167 0 1.013994 0
120
+ H H86 1 0.07251536 0.10239312 0.62335794 1 0.056053 0 0.097934 0.097001 0 1.001209 0
121
+ H H87 1 0.07141765 0.08893531 0.55037973 1 0.013762 0 0.097153 0.097512 0 1.001557 0
122
+ H H88 1 0.14603328 0.88488873 0.39088701 1 0.040696 0 0.097363 0.097567 0 0.989303 0
123
+ H H89 1 0.03619150 0.90863464 0.40296246 1 0.063912 0 0.095872 0.090267 0 1.000937 0
124
+ H H90 1 0.05631303 0.84877517 0.35277590 1 0.043997 0 0.098223 0.097754 0 0.991936 0
125
+ H H91 1 0.11858474 0.93446857 0.45952933 1 0.051389 0 0.096609 0.099262 0 0.995438 0
126
+ H H92 1 0.99950624 0.86084168 0.63579322 1 0.05922 0 0.094819 0.093246 0 0.99591 0
127
+ H H93 1 0.03813113 0.90945931 0.57879399 1 0.050904 0 0.094376 0.088927 0 1.011273 0
128
+ H H94 1 0.92979574 0.94765328 0.64274054 1 0.074955 0 0.097627 0.096243 0 1.002489 0
129
+ H H95 1 0.93418777 0.95050814 0.56860988 1 0.023124 0 0.096706 0.096239 0 1.004249 0
130
+ C C96 1 0.81293547 0.30575649 0.12404910 1 0.402336 0 0.006412 -0.058566 0 3.955516 0
131
+ C C97 1 0.85211301 0.32827543 0.13772768 1 0.019368 0 -0.040259 0.012133 0 4.135654 0
132
+ C C98 1 0.86155241 0.30856818 0.17973805 1 0.451217 0 0.008023 -0.051539 0 3.939527 0
133
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134
+ C C100 1 0.66084426 0.13685080 0.13958849 1 0.027202 0 -0.040559 0.010276 0 4.136615 0
135
+ C C101 1 0.67912148 0.17944945 0.12945558 1 0.412847 0 0.008046 -0.049458 0 3.93703 0
136
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137
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138
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139
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142
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143
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144
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145
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146
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147
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148
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149
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150
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153
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157
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168
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169
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170
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171
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175
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176
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177
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178
+ C C144 1 0.93150683 0.50638269 0.00829873 1 -0.097999 0 -0.092774 -0.207375 0 3.802212 0
179
+ C C145 1 0.96006757 0.53125165 0.98203164 1 -0.008245 0 -0.018222 0.08063 0 4.020654 0
180
+ C C146 1 0.99061578 0.44079239 0.00544049 1 -0.034854 0 -0.094405 -0.208616 0 3.799109 0
181
+ C C147 1 0.01956733 0.46494398 0.97934039 1 -0.070434 0 -0.018728 0.085671 0 3.999813 0
182
+ C C148 1 0.51704251 0.03854390 0.04673450 1 0.043876 0 -0.003979 0.18247 0 3.896669 0
183
+ C C149 1 0.48143079 0.06429132 0.01555757 1 -0.043918 0 -0.090286 -0.204269 0 3.793413 0
184
+ C C150 1 0.45843960 0.03713386 0.98934218 1 -0.004643 0 -0.017372 0.082266 0 4.014849 0
185
+ C C151 1 0.47383483 0.98575986 0.99753691 1 -0.012708 0 -0.064139 -0.072142 0 3.787811 0
186
+ C C152 1 0.48765927 0.00430840 0.07214965 1 -0.090974 0 -0.094053 -0.209707 0 3.804566 0
187
+ C C153 1 0.46411909 0.97660721 0.04693796 1 0.040399 0 -0.019433 0.079962 0 4.021522 0
188
+ C C154 1 0.55059588 0.00831771 0.01630135 1 -0.074053 0 -0.093487 -0.206297 0 3.795831 0
189
+ C C155 1 0.52846798 0.98109223 0.98982638 1 0.005943 0 -0.018204 0.084359 0 3.999487 0
190
+ C C156 1 0.87704860 0.36192134 0.11256997 1 -0.055629 0 -0.095285 -0.118959 0 4.042713 0
191
+ C C157 1 0.91683809 0.38081151 0.12502194 1 -0.026449 0 -0.108074 -0.105055 0 4.06736 0
192
+ C C158 1 0.94296598 0.41346272 0.09917441 1 -0.089794 0 -0.104634 -0.096237 0 4.088727 0
193
+ C C159 1 0.92649432 0.44094387 0.06558397 1 -0.079971 0 -0.095747 -0.144686 0 3.895505 0
194
+ C C160 1 0.90617343 0.65316455 0.90002322 1 -0.035195 0 -0.097842 -0.123485 0 4.035685 0
195
+ C C161 1 0.95001108 0.62974855 0.89521284 1 -0.058999 0 -0.109059 -0.104512 0 4.074715 0
196
+ C C162 1 0.96895801 0.59215441 0.92320496 1 -0.055153 0 -0.106839 -0.098833 0 4.071778 0
197
+ C C163 1 0.94275367 0.56710914 0.95198484 1 -0.012351 0 -0.098766 -0.137061 0 4.044224 0
198
+ C C164 1 0.06167939 0.34533817 0.87215662 1 -0.040508 0 -0.096554 -0.125049 0 4.042708 0
199
+ C C165 1 0.07602365 0.38056642 0.89547280 1 -0.061504 0 -0.106701 -0.105618 0 4.087737 0
200
+ C C166 1 0.04323200 0.40852499 0.92253549 1 -0.059116 0 -0.10109 -0.087034 0 4.093497 0
201
+ C C167 1 0.05312603 0.44496702 0.94666279 1 0.012937 0 -0.100532 -0.14801 0 4.0196 0
202
+ C C168 1 0.12000073 0.62142839 0.09597239 1 -0.04633 0 -0.097157 -0.123473 0 4.025915 0
203
+ C C169 1 0.09509075 0.58823718 0.11587108 1 0.050958 0 -0.107647 -0.105118 0 4.085958 0
204
+ C C170 1 0.06814374 0.55474248 0.09618963 1 -0.071886 0 -0.102906 -0.087406 0 4.061823 0
205
+ C C171 1 0.05422872 0.55293181 0.05370367 1 -0.01083 0 -0.097155 -0.134686 0 4.005898 0
206
+ C C172 1 0.62539065 0.11349231 0.11760012 1 -0.025723 0 -0.094932 -0.117559 0 4.043319 0
207
+ C C173 1 0.60095271 0.12916695 0.08163162 1 -0.042455 0 -0.108403 -0.105957 0 4.064974 0
208
+ C C174 1 0.56776406 0.10357190 0.05845110 1 -0.043618 0 -0.105077 -0.096853 0 4.088392 0
209
+ C C175 1 0.54423585 0.06820042 0.07474442 1 -0.100324 0 -0.095929 -0.144646 0 3.895732 0
210
+ C C176 1 0.35223449 0.89066666 0.10331926 1 -0.014216 0 -0.097597 -0.122575 0 4.037745 0
211
+ C C177 1 0.36990873 0.88866952 0.06118035 1 -0.084003 0 -0.108866 -0.103888 0 4.073036 0
212
+ C C178 1 0.40449867 0.91766585 0.04164238 1 -0.00394 0 -0.108088 -0.101364 0 4.069067 0
213
+ C C179 1 0.43238950 0.94425578 0.06432673 1 -0.019644 0 -0.098245 -0.134806 0 4.04257 0
214
+ C C180 1 0.66449626 0.94497297 0.88838590 1 -0.023658 0 -0.096561 -0.123505 0 4.042336 0
215
+ C C181 1 0.62453483 0.93091589 0.90936832 1 -0.028898 0 -0.107266 -0.107551 0 4.090579 0
216
+ C C182 1 0.59333028 0.96117186 0.93563064 1 -0.083648 0 -0.101285 -0.087044 0 4.093513 0
217
+ C C183 1 0.55260325 0.95076667 0.95787092 1 -0.055267 0 -0.101145 -0.14902 0 4.020762 0
218
+ C C184 1 0.34174210 0.09322510 0.90197814 1 -0.038375 0 -0.097618 -0.122997 0 4.038856 0
219
+ C C185 1 0.36469887 0.05041728 0.89908661 1 -0.014497 0 -0.108853 -0.104715 0 4.073228 0
220
+ C C186 1 0.40006981 0.03038040 0.92920110 1 -0.0407 0 -0.10629 -0.097969 0 4.070776 0
221
+ C C187 1 0.42389679 0.05449069 0.95793235 1 -0.116437 0 -0.098049 -0.136499 0 4.045219 0
222
+ C C188 1 0.89425188 0.10452469 0.35615110 1 -0.056549 0 -0.095431 -0.119806 0 4.045315 0
223
+ C C189 1 0.93314795 0.11912616 0.37513882 1 -0.082875 0 -0.107717 -0.103624 0 4.066143 0
224
+ C C190 1 0.96212242 0.09353511 0.40777804 1 0.009548 0 -0.105518 -0.097549 0 4.088188 0
225
+ C C191 1 0.94837125 0.05963515 0.43504344 1 -0.07924 0 -0.095015 -0.143462 0 3.89868 0
226
+ C C192 1 0.10701445 0.08668433 0.63457549 1 -0.074329 0 -0.097081 -0.123436 0 4.042318 0
227
+ C C193 1 0.12591007 0.04799907 0.61443345 1 0.028541 0 -0.108404 -0.104899 0 4.072403 0
228
+ C C194 1 0.10415400 0.02760346 0.57810870 1 -0.05419 0 -0.105653 -0.096927 0 4.068576 0
229
+ C C195 1 0.07490461 0.05137154 0.54885277 1 -0.019377 0 -0.09871 -0.139013 0 4.048263 0
230
+ C C196 1 0.09453037 0.85349965 0.35460155 1 -0.019728 0 -0.096344 -0.124782 0 4.040872 0
231
+ C C197 1 0.10796247 0.88121632 0.38638674 1 -0.031914 0 -0.106676 -0.105147 0 4.086696 0
232
+ C C198 1 0.07354964 0.90861464 0.41252645 1 -0.019349 0 -0.102451 -0.089549 0 4.095176 0
233
+ C C199 1 0.08261080 0.93618333 0.44609768 1 -0.098516 0 -0.099493 -0.147336 0 4.019114 0
234
+ C C200 1 0.94401473 0.91249843 0.65103616 1 -0.105742 0 -0.098158 -0.125691 0 4.047307 0
235
+ C C201 1 0.98151432 0.89417698 0.62605614 1 -0.017069 0 -0.108258 -0.104957 0 4.068816 0
236
+ C C202 1 0.00020815 0.91723994 0.58737968 1 -0.06805 0 -0.105707 -0.097243 0 4.062511 0
237
+ C C203 1 0.97282145 0.94715297 0.56147273 1 -0.011138 0 -0.098099 -0.14023 0 4.050685 0
238
+ N N204 1 0.83062671 0.27681470 0.18979250 1 -0.771895 0 -0.338409 -0.139483 0 3.776605 0
239
+ N N205 1 0.80030003 0.27505115 0.15525463 1 -0.791999 0 -0.339645 -0.14212 0 3.77427 0
240
+ N N206 1 0.71405596 0.18662255 0.15724364 1 -0.766198 0 -0.336411 -0.138509 0 3.776234 0
241
+ N N207 1 0.71931045 0.14959938 0.18621844 1 -0.762703 0 -0.339141 -0.140944 0 3.772017 0
242
+ N N208 1 0.81174522 0.14633367 0.27027954 1 -0.78326 0 -0.338479 -0.140757 0 3.771624 0
243
+ N N209 1 0.83706760 0.18420059 0.27450554 1 -0.777384 0 -0.339395 -0.14086 0 3.777779 0
244
+ N N210 1 0.87659732 0.74822128 0.82135070 1 -0.776377 0 -0.33684 -0.138974 0 3.771472 0
245
+ N N211 1 0.83775038 0.75223416 0.85017910 1 -0.76831 0 -0.339207 -0.142595 0 3.770497 0
246
+ N N212 1 0.75296173 0.85598865 0.84653417 1 -0.77969 0 -0.336847 -0.140129 0 3.765592 0
247
+ N N213 1 0.76903726 0.89500679 0.82679213 1 -0.774955 0 -0.341401 -0.143173 0 3.779661 0
248
+ N N214 1 0.87070339 0.88399905 0.74730431 1 -0.779922 0 -0.341381 -0.143184 0 3.781247 0
249
+ N N215 1 0.89507381 0.84176895 0.74029497 1 -0.769747 0 -0.336777 -0.137932 0 3.769395 0
250
+ N N216 1 0.11556755 0.24985110 0.80742540 1 -0.769887 0 -0.339691 -0.141696 0 3.778339 0
251
+ N N217 1 0.15419216 0.25957987 0.83137875 1 -0.76685 0 -0.338277 -0.142959 0 3.763769 0
252
+ N N218 1 0.25240351 0.16826715 0.84391380 1 -0.781078 0 -0.340095 -0.14429 0 3.775548 0
253
+ N N219 1 0.25760994 0.13199116 0.81572358 1 -0.782905 0 -0.336619 -0.138488 0 3.7673 0
254
+ N N220 1 0.17263372 0.12826745 0.72593606 1 -0.783072 0 -0.336852 -0.139656 0 3.773292 0
255
+ N N221 1 0.13088396 0.15669916 0.72761135 1 -0.771632 0 -0.340169 -0.142141 0 3.778021 0
256
+ N N222 1 0.15648931 0.70664304 0.17158763 1 -0.785594 0 -0.337772 -0.14035 0 3.773923 0
257
+ N N223 1 0.18396471 0.71612323 0.13472232 1 -0.785886 0 -0.337956 -0.140036 0 3.766341 0
258
+ N N224 1 0.26495709 0.80913659 0.13785117 1 -0.775363 0 -0.334351 -0.136004 0 3.768362 0
259
+ N N225 1 0.26659902 0.83488385 0.17493824 1 -0.769896 0 -0.339751 -0.145524 0 3.773974 0
260
+ N N226 1 0.18271483 0.81721308 0.26846763 1 -0.783913 0 -0.337434 -0.143182 0 3.76439 0
261
+ N N227 1 0.14947908 0.78565519 0.26442878 1 -0.776878 0 -0.339665 -0.140983 0 3.776869 0
qmof_database/relaxed_structures/qmof-35cbef3.cif ADDED
@@ -0,0 +1,59 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlHC4O5F2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.68153478
5
+ _cell_length_b 8.84070394
6
+ _cell_length_c 8.84050797
7
+ _cell_angle_alpha 72.92424294
8
+ _cell_angle_beta 75.44104214
9
+ _cell_angle_gamma 75.43926784
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlHC4O5F2
12
+ _chemical_formula_sum 'Al2 H2 C8 O10 F4'
13
+ _cell_volume 474.17086645
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 0.50001820 0.49998657 0.49999483 1 2.505818 0 0.405263 1.650703 0 2.569689 0
35
+ Al Al1 1 0.00000324 0.49999722 0.49999217 1 2.505868 0 0.405331 1.650727 0 2.569851 0
36
+ H H2 1 0.74998309 0.33109573 0.66903643 1 0.640191 0 0.363776 0.445997 0 0.828398 0
37
+ H H3 1 0.24993856 0.66909356 0.33111832 1 0.635173 0 0.36377 0.446009 0 0.828287 0
38
+ C C4 1 0.16436753 0.48902865 0.78227454 1 1.643674 0 0.265777 0.607242 0 4.157896 0
39
+ C C5 1 0.33563823 0.21767963 0.51095807 1 1.64327 0 0.265731 0.607413 0 4.158346 0
40
+ C C6 1 0.83567424 0.51096316 0.21769692 1 1.643271 0 0.265598 0.607066 0 4.157946 0
41
+ C C7 1 0.66433385 0.78232833 0.48901594 1 1.642952 0 0.265678 0.607294 0 4.157849 0
42
+ C C8 1 0.59810285 0.95377958 0.50024769 1 0.54495 0 0.103207 0.051707 0 3.966145 0
43
+ C C9 1 0.40190154 0.04621842 0.49973101 1 0.62837 0 0.103253 0.051727 0 3.966157 0
44
+ C C10 1 0.09810032 0.50025935 0.95376840 1 0.544716 0 0.103078 0.051299 0 3.965764 0
45
+ C C11 1 0.90187918 0.49974982 0.04621533 1 0.628043 0 0.103301 0.051748 0 3.96603 0
46
+ O O12 1 0.35222573 0.50531143 0.71687338 1 -1.23728 0 -0.227179 -0.561621 0 2.341165 0
47
+ O O13 1 0.14783382 0.28312572 0.49466310 1 -1.237042 0 -0.227172 -0.561647 0 2.341639 0
48
+ O O14 1 0.97070765 0.53650867 0.28125318 1 -1.245235 0 -0.230773 -0.580496 0 2.376169 0
49
+ O O15 1 0.52928279 0.71875921 0.46347744 1 -1.244679 0 -0.231058 -0.580939 0 2.375413 0
50
+ O O16 1 0.64780961 0.49468683 0.28312317 1 -1.236788 0 -0.227246 -0.561781 0 2.341082 0
51
+ O O17 1 0.85215300 0.71687899 0.50526880 1 -1.23705 0 -0.227199 -0.561776 0 2.341587 0
52
+ O O18 1 0.02933655 0.46345881 0.71872464 1 -1.245038 0 -0.230822 -0.58069 0 2.376149 0
53
+ O O19 1 0.47067076 0.28124878 0.53651610 1 -1.244938 0 -0.230952 -0.581007 0 2.375919 0
54
+ O O20 1 0.74999846 0.42319703 0.57682866 1 -1.43521 0 -0.445087 -0.990352 0 2.190962 0
55
+ O O21 1 0.25000134 0.57682225 0.42315946 1 -1.430218 0 -0.445153 -0.990363 0 2.190625 0
56
+ F F22 1 0.75503388 0.01601408 0.51373039 1 -0.603465 0 -0.072726 -0.069588 0 1.438928 0
57
+ F F23 1 0.24496191 0.98396593 0.48628069 1 -0.603261 0 -0.072769 -0.069607 0 1.439035 0
58
+ F F24 1 0.25503684 0.51368677 0.01606586 1 -0.603102 0 -0.072791 -0.069479 0 1.438883 0
59
+ F F25 1 0.74495174 0.48627539 0.98394654 1 -0.602989 0 -0.072833 -0.069586 0 1.439056 0
qmof_database/relaxed_structures/qmof-35e46f1.cif ADDED
@@ -0,0 +1,184 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YAgH8C14(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.49322247
5
+ _cell_length_b 12.02079047
6
+ _cell_length_c 16.68500000
7
+ _cell_angle_alpha 96.26708499
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 113.25725596
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YAgH8C14(NO4)2
12
+ _chemical_formula_sum 'Y4 Ag4 H32 C56 N8 O32'
13
+ _cell_volume 1736.91517310
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Y Y0 1 0.30255410 0.01011968 0.93295651 1 0 2.029119 0 1.913162 0 0 1.838379 0 2.415859 0 0 1.912167 0 2.346028 0 2.300256 0 1.279856 1.785577 0 2.463241 0
50
+ Y Y1 1 0.29250735 0.98988852 0.56707704 1 0 2.028994 0 1.911946 0 0 1.838658 0 2.413585 0 0 1.912293 0 2.344086 0 2.298708 0 1.279625 1.785752 0 2.461244 0
51
+ Y Y2 1 0.69744959 0.98987940 0.06703976 1 0 2.02907 0 1.913009 0 0 1.838248 0 2.4158 0 0 1.912062 0 2.345928 0 2.300342 0 1.279921 1.785496 0 2.463088 0
52
+ Y Y3 1 0.70749258 0.01011147 0.43292110 1 0 2.02897 0 1.912122 0 0 1.838649 0 2.413784 0 0 1.912315 0 2.344228 0 2.298818 0 1.279573 1.785742 0 2.461446 0
53
+ Ag Ag4 1 0.71981528 0.67913304 0.91612035 1 0 0.521133 0 1.38296 0 0 0.356004 0 1.803552 0 0 0.388737 0 1.75903 0 0.570087 0 0.485135 0.333815 0 1.833979 0
54
+ Ag Ag5 1 0.04036425 0.32081041 0.58379243 1 0 0.520833 0 1.382474 0 0 0.355958 0 1.803315 0 0 0.388688 0 1.758783 0 0.569974 0 0.48529 0.33385 0 1.833633 0
55
+ Ag Ag6 1 0.28018781 0.32086695 0.08388079 1 0 0.521115 0 1.383023 0 0 0.355989 0 1.803615 0 0 0.38872 0 1.759094 0 0.569992 0 0.485138 0.333802 0 1.834041 0
56
+ Ag Ag7 1 0.95963568 0.67918958 0.41620871 1 0 0.520871 0 1.382476 0 0 0.355998 0 1.80331 0 0 0.388726 0 1.758776 0 0.569921 0 0.485312 0.333891 0 1.833627 0
57
+ H H8 1 0.02810292 0.91087712 0.16553547 1 0 0.121967 0 0.939852 0 0 0.131556 0 1.000481 0 0 0.134483 0 0.999989 0 0.120044 0 0.117996 0.129329 0 1.001035 0
58
+ H H9 1 0.11684201 0.08899702 0.33445097 1 0 0.122419 0 0.940969 0 0 0.131777 0 1.00147 0 0 0.134788 0 1.000903 0 0.127128 0 0.117998 0.129495 0 1.002132 0
59
+ H H10 1 0.97189761 0.08912196 0.83446499 1 0 0.121927 0 0.939885 0 0 0.131514 0 1.000526 0 0 0.134438 0 1.000042 0 0.120009 0 0.117979 0.129288 0 1.001081 0
60
+ H H11 1 0.88315792 0.91100297 0.66554957 1 0 0.122403 0 0.940978 0 0 0.131761 0 1.001475 0 0 0.134772 0 1.000909 0 0.127135 0 0.118002 0.12948 0 1.002136 0
61
+ H H12 1 0.40230502 0.80835254 0.21880274 1 0 0.130545 0 0.945297 0 0 0.140394 0 1.002771 0 0 0.144153 0 1.000763 0 0.148353 0 0.120937 0.137605 0 1.004483 0
62
+ H H13 1 0.59354091 0.19148422 0.28124850 1 0 0.13084 0 0.944716 0 0 0.140213 0 1.002674 0 0 0.143952 0 1.000696 0 0.157199 0 0.1211 0.137433 0 1.004377 0
63
+ H H14 1 0.59769386 0.19164745 0.78119960 1 0 0.130532 0 0.945249 0 0 0.140321 0 1.002795 0 0 0.144081 0 1.000788 0 0.148398 0 0.120912 0.137514 0 1.00453 0
64
+ H H15 1 0.40645947 0.80851669 0.71875331 1 0 0.130828 0 0.944729 0 0 0.140223 0 1.002668 0 0 0.143964 0 1.000691 0 0.157259 0 0.1211 0.137441 0 1.004375 0
65
+ H H16 1 0.89041807 0.79876360 0.27857541 1 0 0.09616 0 0.93699 0 0 0.106656 0 0.996188 0 0 0.109431 0 0.99375 0 0.145275 0 0.122805 0.104536 0 0.998183 0
66
+ H H17 1 0.09143969 0.20128746 0.22143933 1 0 0.096063 0 0.937097 0 0 0.106471 0 0.996524 0 0 0.109135 0 0.994195 0 0.135744 0 0.122999 0.104443 0 0.998414 0
67
+ H H18 1 0.10958291 0.20123639 0.72142632 1 0 0.096149 0 0.937012 0 0 0.10666 0 0.996196 0 0 0.109434 0 0.993756 0 0.145226 0 0.1228 0.104539 0 0.998191 0
68
+ H H19 1 0.90856175 0.79871344 0.77856188 1 0 0.096037 0 0.937022 0 0 0.106495 0 0.996399 0 0 0.109161 0 0.994067 0 0.135795 0 0.123019 0.104467 0 0.998286 0
69
+ H H20 1 0.24651897 0.69319864 0.32583191 1 0 0.069713 0 0.959031 0 0 0.082317 0 1.019099 0 0 0.08362 0 1.018577 0 0.05036 0 0.114807 0.081338 0 1.019585 0
70
+ H H21 1 0.55306363 0.30666730 0.17415689 1 0 0.069883 0 0.959335 0 0 0.082878 0 1.018867 0 0 0.084201 0 1.018294 0 0.07054 0 0.115092 0.081862 0 1.019427 0
71
+ H H22 1 0.75348398 0.30680317 0.67417117 1 0 0.069733 0 0.959059 0 0 0.082365 0 1.019095 0 0 0.083666 0 1.018575 0 0.050469 0 0.114823 0.081385 0 1.019582 0
72
+ H H23 1 0.44693479 0.69333178 0.82584418 1 0 0.069904 0 0.959291 0 0 0.082876 0 1.018854 0 0 0.084184 0 1.018298 0 0.070516 0 0.115092 0.081863 0 1.019408 0
73
+ H H24 1 0.42834491 0.58867055 0.04790833 1 0 0.092866 0 0.931887 0 0 0.1015 0 0.995664 0 0 0.105121 0 0.991347 0 0.127618 0 0.12312 0.098849 0 0.998818 0
74
+ H H25 1 0.83980139 0.41136592 0.45208069 1 0 0.093274 0 0.929953 0 0 0.101427 0 0.994364 0 0 0.105053 0 0.990059 0 0.136097 0 0.123265 0.098801 0 0.997456 0
75
+ H H26 1 0.57165667 0.41132853 0.95209273 1 0 0.092921 0 0.931777 0 0 0.101515 0 0.99559 0 0 0.105137 0 0.991273 0 0.127686 0 0.123116 0.098863 0 0.998746 0
76
+ H H27 1 0.16019703 0.58863316 0.54792038 1 0 0.093255 0 0.929996 0 0 0.101412 0 0.994406 0 0 0.105037 0 0.990103 0 0.136062 0 0.123253 0.098786 0 0.997497 0
77
+ H H28 1 0.12805677 0.64266954 0.87793944 1 0 0.124799 0 0.914541 0 0 0.135796 0 0.970155 0 0 0.140054 0 0.965615 0 0.166124 0 0.12402 0.132622 0 0.973507 0
78
+ H H29 1 0.48556112 0.35737878 0.62212243 1 0 0.125131 0 0.913502 0 0 0.13587 0 0.96948 0 0 0.140071 0 0.964975 0 0.137747 0 0.123929 0.132665 0 0.972926 0
79
+ H H30 1 0.87194481 0.35732954 0.12206102 1 0 0.12481 0 0.914655 0 0 0.135854 0 0.97022 0 0 0.140112 0 0.965685 0 0.166019 0 0.124051 0.13268 0 0.973572 0
80
+ H H31 1 0.51443926 0.64262212 0.37787878 1 0 0.125163 0 0.913513 0 0 0.135929 0 0.969446 0 0 0.140131 0 0.964938 0 0.137941 0 0.123942 0.132703 0 0.972916 0
81
+ H H32 1 0.04937841 0.28644708 0.94813750 1 0 0.096918 0 0.938053 0 0 0.10418 0 1.00262 0 0 0.106811 0 1.000201 0 0.131805 0 0.123205 0.102257 0 1.004371 0
82
+ H H33 1 0.76294656 0.71358027 0.55186579 1 0 0.096692 0 0.938728 0 0 0.103818 0 1.003378 0 0 0.106417 0 1.001019 0 0.124574 0 0.12302 0.101784 0 1.005328 0
83
+ H H34 1 0.95062468 0.71355291 0.05186484 1 0 0.096906 0 0.93803 0 0 0.104218 0 1.002545 0 0 0.10685 0 1.000123 0 0.131844 0 0.123216 0.102293 0 1.004297 0
84
+ H H35 1 0.23705382 0.28642064 0.44813542 1 0 0.0967 0 0.938731 0 0 0.103824 0 1.003393 0 0 0.106424 0 1.001033 0 0.124585 0 0.123028 0.101785 0 1.00534 0
85
+ H H36 1 0.97063841 0.41351169 0.86311909 1 0 0.101232 0 0.956199 0 0 0.111203 0 1.013923 0 0 0.113167 0 1.015993 0 0.111234 0 0.106533 0.1098 0 1.012653 0
86
+ H H37 1 0.55721661 0.58652113 0.63691160 1 0 0.10098 0 0.956442 0 0 0.111685 0 1.013428 0 0 0.113654 0 1.01548 0 0.080231 0 0.106656 0.110326 0 1.012074 0
87
+ H H38 1 0.02936317 0.58648739 0.13688257 1 0 0.101197 0 0.956261 0 0 0.111169 0 1.013986 0 0 0.113134 0 1.016054 0 0.11119 0 0.106512 0.109768 0 1.012715 0
88
+ H H39 1 0.44278529 0.41348069 0.36308908 1 0 0.100978 0 0.956386 0 0 0.111673 0 1.013378 0 0 0.113645 0 1.015431 0 0.080251 0 0.106642 0.110312 0 1.01203 0
89
+ C C40 1 0.22873063 0.87140061 0.18475140 1 0 -0.013554 0 3.697092 0 0 0.003266 0 3.932266 0 0 0.001261 0 3.951024 0 -0.044162 0 0.006398 0.004449 0 3.919824 0
90
+ C C41 1 0.35696293 0.12845348 0.31521489 1 0 -0.012475 0 3.697966 0 0 0.004269 0 3.93272 0 0 0.002297 0 3.951488 0 -0.001892 0 0.006185 0.005486 0 3.920227 0
91
+ C C42 1 0.77126720 0.12859938 0.81524914 1 0 -0.013622 0 3.697287 0 0 0.003202 0 3.932436 0 0 0.001196 0 3.951195 0 -0.044559 0 0.006411 0.004386 0 3.91999 0
92
+ C C43 1 0.64303851 0.87154743 0.68478572 1 0 -0.012439 0 3.698038 0 0 0.004268 0 3.932785 0 0 0.002296 0 3.951557 0 -0.002279 0 0.006202 0.005483 0 3.920287 0
93
+ C C44 1 0.08115465 0.86509462 0.20049639 1 0 -0.114746 0 3.702162 0 0 -0.136882 0 3.952138 0 0 -0.141894 0 3.973509 0 0.01818 0 -0.072768 -0.133531 0 3.938057 0
94
+ C C45 1 0.21568746 0.13476768 0.29950051 1 0 -0.116494 0 3.704302 0 0 -0.138048 0 3.95391 0 0 -0.143148 0 3.97523 0 -0.02197 0 -0.072715 -0.134729 0 3.939928 0
95
+ C C46 1 0.91884739 0.13490538 0.79950535 1 0 -0.114674 0 3.702159 0 0 -0.136821 0 3.952138 0 0 -0.141832 0 3.973508 0 0.018199 0 -0.072737 -0.133471 0 3.938054 0
96
+ C C47 1 0.78431292 0.86523323 0.70050070 1 0 -0.116427 0 3.704391 0 0 -0.137981 0 3.954017 0 0 -0.143082 0 3.97534 0 -0.021977 0 -0.072707 -0.134663 0 3.940035 0
97
+ C C48 1 0.96485832 0.93024651 0.98875615 1 0 0.549028 0 3.939677 0 0 0.500621 0 4.234398 0 0 0.531933 0 4.225732 0 1.618923 0 0.209141 0.479259 0 4.239814 0
98
+ C C49 1 0.03466250 0.06975805 0.51119919 1 0 0.548419 0 3.940855 0 0 0.500023 0 4.235561 0 0 0.531347 0 4.226786 0 1.607293 0 0.209047 0.478625 0 4.241002 0
99
+ C C50 1 0.03513304 0.06975531 0.01124692 1 0 0.549356 0 3.93918 0 0 0.500973 0 4.233858 0 0 0.532282 0 4.22519 0 1.586546 0 0.209245 0.479611 0 4.239278 0
100
+ C C51 1 0.96533831 0.93023739 0.48880398 1 0 0.548567 0 3.940708 0 0 0.50012 0 4.235485 0 0 0.531449 0 4.226713 0 1.576695 0 0.209075 0.478723 0 4.240926 0
101
+ C C52 1 0.28863176 0.80707675 0.22964576 1 0 -0.107005 0 3.678918 0 0 -0.127598 0 3.920959 0 0 -0.132152 0 3.940201 0 -0.030861 0 -0.069551 -0.124703 0 3.908392 0
102
+ C C53 1 0.48120524 0.19278463 0.27033668 1 0 -0.107261 0 3.681225 0 0 -0.127465 0 3.923597 0 0 -0.13201 0 3.94281 0 -0.041328 0 -0.069386 -0.124629 0 3.91103 0
103
+ C C54 1 0.71137119 0.19292507 0.77035612 1 0 -0.106868 0 3.678946 0 0 -0.127407 0 3.920987 0 0 -0.131959 0 3.940227 0 -0.030704 0 -0.069478 -0.124499 0 3.908428 0
104
+ C C55 1 0.51879574 0.80721536 0.72966445 1 0 -0.107216 0 3.681183 0 0 -0.127422 0 3.92354 0 0 -0.13197 0 3.942754 0 -0.041336 0 -0.069374 -0.124587 0 3.910974 0
105
+ C C56 1 0.22078569 0.92924430 0.74493026 1 0 0.534572 0 3.959418 0 0 0.490329 0 4.261504 0 0 0.520501 0 4.253724 0 1.62863 0 0.20806 0.469789 0 4.266158 0
106
+ C C57 1 0.29159931 0.07081953 0.75512145 1 0 0.53404 0 3.961026 0 0 0.489766 0 4.263286 0 0 0.51993 0 4.255536 0 1.518308 0 0.207651 0.469228 0 4.267915 0
107
+ C C58 1 0.77919950 0.07075570 0.25505470 1 0 0.534576 0 3.959459 0 0 0.490289 0 4.26161 0 0 0.520461 0 4.253833 0 1.62798 0 0.208027 0.469747 0 4.266265 0
108
+ C C59 1 0.70839535 0.92918046 0.24486470 1 0 0.534095 0 3.960997 0 0 0.489826 0 4.263265 0 0 0.519988 0 4.25552 0 1.51828 0 0.207723 0.469289 0 4.267896 0
109
+ C C60 1 0.00315540 0.80170640 0.26275951 1 0 0.113181 0 3.671114 0 0 0.083323 0 3.915476 0 0 0.088997 0 3.934616 0 0.416752 0 0.046853 0.079528 0 3.902549 0
110
+ C C61 1 0.20117933 0.19824162 0.23725313 1 0 0.115164 0 3.671141 0 0 0.085003 0 3.915527 0 0 0.090823 0 3.934654 0 0.418675 0 0.047117 0.081095 0 3.902646 0
111
+ C C62 1 0.99684604 0.19829451 0.73724230 1 0 0.113206 0 3.671206 0 0 0.083347 0 3.915569 0 0 0.089024 0 3.934701 0 0.416783 0 0.046873 0.079552 0 3.902642 0
112
+ C C63 1 0.79882000 0.80175929 0.76274808 1 0 0.115202 0 3.670989 0 0 0.08501 0 3.915389 0 0 0.090829 0 3.934518 0 0.418642 0 0.047115 0.081101 0 3.902514 0
113
+ C C64 1 0.32380422 0.94588336 0.12170786 1 0 0.693225 0 3.88336 0 0 0.641342 0 4.178382 0 0 0.677762 0 4.167323 0 1.620089 0 0.231348 0.616584 0 4.185233 0
114
+ C C65 1 0.37783737 0.05407195 0.37824242 1 0 0.692116 0 3.883912 0 0 0.640137 0 4.179044 0 0 0.676512 0 4.168068 0 1.616842 0 0.230783 0.615388 0 4.185805 0
115
+ C C66 1 0.67621225 0.05411390 0.87829546 1 0 0.693234 0 3.88318 0 0 0.641359 0 4.178168 0 0 0.677777 0 4.167109 0 1.620471 0 0.231309 0.616602 0 4.18502 0
116
+ C C67 1 0.62215578 0.94592713 0.62175925 1 0 0.691733 0 3.884415 0 0 0.63984 0 4.179409 0 0 0.676214 0 4.168439 0 1.618082 0 0.230662 0.6151 0 4.186152 0
117
+ C C68 1 0.20260616 0.74368306 0.28971306 1 0 0.117123 0 3.705136 0 0 0.088118 0 3.947963 0 0 0.094552 0 3.9668 0 0.506678 0 0.044977 0.083748 0 3.935326 0
118
+ C C69 1 0.45864360 0.25620933 0.21026702 1 0 0.117354 0 3.705389 0 0 0.087813 0 3.948065 0 0 0.094267 0 3.96689 0 0.489821 0 0.044675 0.083422 0 3.935498 0
119
+ C C70 1 0.79739574 0.25631876 0.71029002 1 0 0.117049 0 3.705243 0 0 0.088024 0 3.948067 0 0 0.094457 0 3.966904 0 0.506412 0 0.044937 0.083656 0 3.935424 0
120
+ C C71 1 0.54135738 0.74379067 0.78973411 1 0 0.117293 0 3.705378 0 0 0.087757 0 3.948081 0 0 0.094224 0 3.96691 0 0.489758 0 0.044668 0.083367 0 3.935514 0
121
+ C C72 1 0.38761699 0.76470030 0.97546490 1 0 0.690243 0 3.913163 0 0 0.635375 0 4.211012 0 0 0.67168 0 4.202345 0 1.621473 0 0.230699 0.610734 0 4.216192 0
122
+ C C73 1 0.62316957 0.23532705 0.52454498 1 0 0.691028 0 3.91298 0 0 0.636581 0 4.209873 0 0 0.672932 0 4.201097 0 1.625576 0 0.231565 0.611876 0 4.215173 0
123
+ C C74 1 0.61239962 0.23529514 0.02453827 1 0 0.690196 0 3.913219 0 0 0.635238 0 4.211232 0 0 0.67154 0 4.202569 0 1.621238 0 0.230597 0.6106 0 4.216406 0
124
+ C C75 1 0.37682043 0.76467203 0.47545729 1 0 0.690992 0 3.91274 0 0 0.636654 0 4.209484 0 0 0.673004 0 4.200706 0 1.626143 0 0.231597 0.611951 0 4.214784 0
125
+ C C76 1 0.29024566 0.63011410 0.96299634 1 0 -0.116024 0 3.756674 0 0 -0.090483 0 3.993148 0 0 -0.10331 0 4.017078 0 0.014579 0 -0.011591 -0.082447 0 3.977362 0
126
+ C C77 1 0.66025655 0.36991690 0.53701323 1 0 -0.115341 0 3.756639 0 0 -0.089753 0 3.992266 0 0 -0.102549 0 4.01614 0 0.0138 0 -0.010293 -0.081715 0 3.976468 0
127
+ C C78 1 0.70975381 0.36988498 0.03700412 1 0 -0.116024 0 3.75643 0 0 -0.090455 0 3.992923 0 0 -0.103281 0 4.016852 0 0.014221 0 -0.011554 -0.082421 0 3.977137 0
128
+ C C79 1 0.33974489 0.63008400 0.46298798 1 0 -0.115258 0 3.756635 0 0 -0.089741 0 3.992303 0 0 -0.102538 0 4.016178 0 0.013744 0 -0.010284 -0.081701 0 3.976498 0
129
+ C C80 1 0.32730147 0.55208850 0.00667225 1 0 0.093957 0 3.707073 0 0 0.053701 0 3.948672 0 0 0.062305 0 3.966553 0 0.473969 0 0.048754 0.047965 0 3.937005 0
130
+ C C81 1 0.77531346 0.44796986 0.49334546 1 0 0.093211 0 3.706455 0 0 0.053596 0 3.948119 0 0 0.062154 0 3.966096 0 0.444596 0 0.048166 0.047877 0 3.936422 0
131
+ C C82 1 0.67270373 0.44791150 0.99332948 1 0 0.093955 0 3.706998 0 0 0.053732 0 3.948584 0 0 0.062334 0 3.966466 0 0.474264 0 0.048784 0.047996 0 3.936919 0
132
+ C C83 1 0.22468587 0.55203105 0.50665575 1 0 0.093225 0 3.706362 0 0 0.053609 0 3.948051 0 0 0.06217 0 3.966023 0 0.444584 0 0.048184 0.047889 0 3.936357 0
133
+ C C84 1 0.15914274 0.58138606 0.91094226 1 0 -0.009549 0 3.674393 0 0 -0.036443 0 3.916217 0 0 -0.03081 0 3.932672 0 -0.123294 0 -0.052509 -0.039804 0 3.905034 0
134
+ C C85 1 0.57787767 0.41863856 0.58908119 1 0 -0.010379 0 3.674375 0 0 -0.036882 0 3.916081 0 0 -0.031192 0 3.932591 0 -0.049236 0 -0.053275 -0.04025 0 3.904894 0
135
+ C C86 1 0.84086049 0.41861211 0.08905933 1 0 -0.009597 0 3.674436 0 0 -0.036547 0 3.916288 0 0 -0.030915 0 3.932741 0 -0.123214 0 -0.052583 -0.039906 0 3.905102 0
136
+ C C87 1 0.42212272 0.58136235 0.41092062 1 0 -0.010424 0 3.674488 0 0 -0.036933 0 3.916166 0 0 -0.031245 0 3.932681 0 -0.049401 0 -0.053273 -0.040283 0 3.904984 0
137
+ C C88 1 0.11547795 0.38428435 0.95026186 1 0 0.139232 0 3.65507 0 0 0.105607 0 3.898499 0 0 0.114354 0 3.916661 0 0.432105 0 0.054109 0.099985 0 3.886044 0
138
+ C C89 1 0.73121976 0.61573206 0.54972919 1 0 0.138766 0 3.655436 0 0 0.105146 0 3.899789 0 0 0.11391 0 3.917976 0 0.463698 0 0.05431 0.099507 0 3.887437 0
139
+ C C90 1 0.88452468 0.61571473 0.04974041 1 0 0.139211 0 3.655031 0 0 0.105553 0 3.89846 0 0 0.1143 0 3.916622 0 0.432146 0 0.054093 0.099931 0 3.886005 0
140
+ C C91 1 0.26878168 0.38426885 0.45027262 1 0 0.138749 0 3.65541 0 0 0.105112 0 3.899776 0 0 0.113874 0 3.917965 0 0.463928 0 0.054298 0.099481 0 3.887416 0
141
+ C C92 1 0.07260239 0.45607418 0.90353574 1 0 -0.120692 0 3.742492 0 0 -0.129739 0 3.991694 0 0 -0.13892 0 4.015933 0 -0.014983 0 -0.08163 -0.123913 0 3.975415 0
142
+ C C93 1 0.61657034 0.54394861 0.59647918 1 0 -0.120045 0 3.741197 0 0 -0.129704 0 3.990165 0 0 -0.138879 0 4.014384 0 -0.019224 0 -0.081567 -0.123874 0 3.973819 0
143
+ C C94 1 0.92739919 0.54392490 0.09646593 1 0 -0.120639 0 3.742535 0 0 -0.129688 0 3.991769 0 0 -0.138867 0 4.016009 0 -0.015012 0 -0.081591 -0.123861 0 3.97549 0
144
+ C C95 1 0.38343004 0.45605229 0.40352263 1 0 -0.120062 0 3.741294 0 0 -0.129693 0 3.990248 0 0 -0.138876 0 4.014478 0 -0.019446 0 -0.081567 -0.123863 0 3.973893 0
145
+ N N96 1 0.06359787 0.74284317 0.30776388 1 0 -0.295584 0 3.375733 0 0 -0.206664 0 3.662499 0 0 -0.224778 0 3.677719 0 -1.185242 0 -0.34929 -0.194321 0 3.651836 0
146
+ N N97 1 0.32049087 0.25708478 0.19225017 1 0 -0.297521 0 3.375893 0 0 -0.208111 0 3.662825 0 0 -0.226273 0 3.678077 0 -1.196662 0 -0.349883 -0.195743 0 3.652189 0
147
+ N N98 1 0.93640311 0.25715682 0.69223846 1 0 -0.295568 0 3.375834 0 0 -0.206669 0 3.662646 0 0 -0.224779 0 3.677861 0 -1.185205 0 -0.349275 -0.194326 0 3.651982 0
148
+ N N99 1 0.67951012 0.74291521 0.80775097 1 0 -0.29751 0 3.375846 0 0 -0.208103 0 3.662795 0 0 -0.226265 0 3.678042 0 -1.196729 0 -0.349882 -0.195734 0 3.652159 0
149
+ N N100 1 0.24019168 0.43164632 0.00170505 1 0 -0.294128 0 3.367605 0 0 -0.200322 0 3.645934 0 0 -0.221127 0 3.662741 0 -1.183967 0 -0.346795 -0.186287 0 3.634094 0
150
+ N N101 1 0.80862569 0.56839471 0.49833228 1 0 -0.292885 0 3.368354 0 0 -0.19966 0 3.647128 0 0 -0.220475 0 3.663944 0 -1.196027 0 -0.3465 -0.185591 0 3.635189 0
151
+ N N102 1 0.75981096 0.56835276 0.99829601 1 0 -0.294161 0 3.367608 0 0 -0.200358 0 3.645946 0 0 -0.221164 0 3.662754 0 -1.183988 0 -0.346819 -0.186321 0 3.634106 0
152
+ N N103 1 0.19137424 0.43160528 0.50166886 1 0 -0.292864 0 3.368147 0 0 -0.199625 0 3.646914 0 0 -0.220439 0 3.663729 0 -1.196036 0 -0.3465 -0.185556 0 3.634974 0
153
+ O O104 1 0.21115579 0.87866869 0.80847435 1 0 -0.6172 0 2.025959 0 0 -0.568463 0 2.270262 0 0 -0.594024 0 2.259932 0 -1.176497 0 -0.344565 -0.5505 0 2.276741 0
154
+ O O105 1 0.33259553 0.12137143 0.69159228 1 0 -0.616899 0 2.026381 0 0 -0.568236 0 2.270799 0 0 -0.59378 0 2.260517 0 -1.17726 0 -0.344316 -0.550265 0 2.277254 0
155
+ O O106 1 0.78882771 0.12132584 0.19152156 1 0 -0.617155 0 2.026468 0 0 -0.56837 0 2.270769 0 0 -0.593921 0 2.260422 0 -1.176192 0 -0.344534 -0.550426 0 2.277267 0
156
+ O O107 1 0.66739927 0.87862674 0.30840872 1 0 -0.616949 0 2.025711 0 0 -0.568272 0 2.270111 0 0 -0.593828 0 2.259831 0 -1.176921 0 -0.34434 -0.550302 0 2.276572 0
157
+ O O108 1 0.03591129 0.88434545 0.94085488 1 0 -0.630263 0 2.048193 0 0 -0.577943 0 2.302584 0 0 -0.605071 0 2.292247 0 -1.191196 0 -0.3447 -0.559086 0 2.309148 0
158
+ O O109 1 0.15167805 0.11568099 0.55903686 1 0 -0.629851 0 2.048134 0 0 -0.577845 0 2.302727 0 0 -0.604889 0 2.292327 0 -1.185553 0 -0.344563 -0.558793 0 2.309297 0
159
+ O O110 1 0.96410564 0.11565272 0.05913892 1 0 -0.630222 0 2.048741 0 0 -0.577912 0 2.30315 0 0 -0.605035 0 2.292807 0 -1.191539 0 -0.344667 -0.559066 0 2.309719 0
160
+ O O111 1 0.84831222 0.88431444 0.44096093 1 0 -0.629917 0 2.047772 0 0 -0.577914 0 2.302421 0 0 -0.60495 0 2.291985 0 -1.185369 0 -0.344587 -0.558858 0 2.308985 0
161
+ O O112 1 0.25698556 0.98628457 0.07387601 1 0 -0.676709 0 2.031217 0 0 -0.619091 0 2.280429 0 0 -0.648963 0 2.272677 0 -1.202101 0 -0.34414 -0.598216 0 2.285105 0
162
+ O O113 1 0.27072255 0.01344549 0.42609011 1 0 -0.676157 0 2.032403 0 0 -0.618722 0 2.281791 0 0 -0.648494 0 2.273971 0 -1.193015 0 -0.343751 -0.597897 0 2.286606 0
163
+ O O114 1 0.74300864 0.01371451 0.92611846 1 0 -0.676585 0 2.031638 0 0 -0.61898 0 2.2809 0 0 -0.648851 0 2.273145 0 -1.202322 0 -0.344023 -0.598119 0 2.28558 0
164
+ O O115 1 0.72927738 0.98655450 0.57390743 1 0 -0.676107 0 2.03224 0 0 -0.618711 0 2.281588 0 0 -0.648492 0 2.27377 0 -1.193466 0 -0.34379 -0.597891 0 2.286405 0
165
+ O O116 1 0.17919246 0.87603412 0.67375711 1 0 -0.632599 0 2.003362 0 0 -0.583139 0 2.243121 0 0 -0.608444 0 2.231805 0 -1.192 0 -0.36252 -0.565315 0 2.250318 0
166
+ O O117 1 0.30317080 0.12405433 0.82629833 1 0 -0.632818 0 2.003707 0 0 -0.583161 0 2.24328 0 0 -0.608491 0 2.231961 0 -1.193697 0 -0.362152 -0.565352 0 2.250505 0
167
+ O O118 1 0.82079862 0.12397134 0.32623906 1 0 -0.632645 0 2.002807 0 0 -0.583161 0 2.242555 0 0 -0.60848 0 2.231245 0 -1.191711 0 -0.362515 -0.565332 0 2.249751 0
168
+ O O119 1 0.69682689 0.87594749 0.17370295 1 0 -0.632747 0 2.004352 0 0 -0.583094 0 2.243948 0 0 -0.608421 0 2.232627 0 -1.194009 0 -0.362138 -0.565295 0 2.251174 0
169
+ O O120 1 0.46357704 0.96114177 0.12193456 1 0 -0.70206 0 2.08157 0 0 -0.641258 0 2.338507 0 0 -0.672072 0 2.329944 0 -1.217682 0 -0.362648 -0.619763 0 2.343822 0
170
+ O O121 1 0.50263631 0.03920932 0.37799410 1 0 -0.701568 0 2.08033 0 0 -0.640666 0 2.337167 0 0 -0.671483 0 2.328749 0 -1.21586 0 -0.362384 -0.619047 0 2.342341 0
171
+ O O122 1 0.53641158 0.03885458 0.87806450 1 0 -0.702202 0 2.080831 0 0 -0.641381 0 2.337711 0 0 -0.672193 0 2.32915 0 -1.217561 0 -0.362797 -0.619873 0 2.34302 0
172
+ O O123 1 0.49736724 0.96079158 0.62200771 1 0 -0.701311 0 2.080803 0 0 -0.640432 0 2.337591 0 0 -0.671245 0 2.32918 0 -1.216273 0 -0.362258 -0.618818 0 2.342762 0
173
+ O O124 1 0.83927194 0.87155746 0.02015960 1 0 -0.625686 0 2.104811 0 0 -0.555646 0 2.360602 0 0 -0.584641 0 2.349805 0 -1.180041 0 -0.344669 -0.535323 0 2.367426 0
174
+ O O125 1 0.96772058 0.12841518 0.47977525 1 0 -0.625698 0 2.104641 0 0 -0.555392 0 2.359926 0 0 -0.584408 0 2.349189 0 -1.175652 0 -0.344732 -0.534992 0 2.366687 0
175
+ O O126 1 0.16074744 0.12844983 0.97983252 1 0 -0.625892 0 2.103814 0 0 -0.555876 0 2.3596 0 0 -0.584876 0 2.348802 0 -1.179958 0 -0.344773 -0.535546 0 2.366429 0
176
+ O O127 1 0.03227121 0.87158117 0.52022560 1 0 -0.625696 0 2.104904 0 0 -0.555359 0 2.360166 0 0 -0.584371 0 2.349429 0 -1.175662 0 -0.344653 -0.534967 0 2.366933 0
177
+ O O128 1 0.32480902 0.83341783 0.95581870 1 0 -0.68104 0 2.087061 0 0 -0.619205 0 2.345661 0 0 -0.648957 0 2.334715 0 -1.206766 0 -0.361289 -0.598169 0 2.352298 0
178
+ O O129 1 0.49176259 0.16648823 0.54422419 1 0 -0.681479 0 2.087816 0 0 -0.619825 0 2.346343 0 0 -0.649624 0 2.3354 0 -1.216347 0 -0.361715 -0.598882 0 2.353203 0
179
+ O O130 1 0.67518491 0.16658490 0.04417546 1 0 -0.680803 0 2.087893 0 0 -0.618922 0 2.346543 0 0 -0.648673 0 2.335599 0 -1.206987 0 -0.361108 -0.59789 0 2.35316 0
180
+ O O131 1 0.50824218 0.83351723 0.45577438 1 0 -0.681525 0 2.087234 0 0 -0.619915 0 2.345731 0 0 -0.649725 0 2.334788 0 -1.216276 0 -0.361778 -0.598968 0 2.352588 0
181
+ O O132 1 0.52292150 0.79770667 0.00531518 1 0 -0.67782 0 2.041091 0 0 -0.616667 0 2.301432 0 0 -0.6458 0 2.288995 0 -1.199582 0 -0.350355 -0.596231 0 2.309316 0
182
+ O O133 1 0.72556674 0.20245655 0.49465684 1 0 -0.67887 0 2.0411 0 0 -0.617904 0 2.30149 0 0 -0.647032 0 2.289033 0 -1.19537 0 -0.351121 -0.597493 0 2.309474 0
183
+ O O134 1 0.47707211 0.20229332 0.99468176 1 0 -0.677952 0 2.040388 0 0 -0.616772 0 2.300732 0 0 -0.645908 0 2.288301 0 -1.199178 0 -0.350387 -0.596324 0 2.308612 0
184
+ O O135 1 0.27443544 0.79754162 0.50534056 1 0 -0.678866 0 2.041438 0 0 -0.61793 0 2.301776 0 0 -0.647049 0 2.289317 0 -1.195883 0 -0.351113 -0.597523 0 2.309761 0
qmof_database/relaxed_structures/qmof-38eaf3a.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH13C18BrN4O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.58822513
5
+ _cell_length_b 13.02232229
6
+ _cell_length_c 16.83556640
7
+ _cell_angle_alpha 89.99999317
8
+ _cell_angle_beta 89.99979376
9
+ _cell_angle_gamma 89.99991580
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH13C18BrN4O
12
+ _chemical_formula_sum 'Zn4 H52 C72 Br4 N16 O4'
13
+ _cell_volume 1882.86677484
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 0.62819629 0.61850529 0.75469156 1 1.138498 0 0.593585 0.591216 0 2.600844 0
35
+ Zn Zn1 1 0.87180279 0.38149372 0.25469213 1 1.138512 0 0.593584 0.591194 0 2.600851 0
36
+ Zn Zn2 1 0.12819577 0.88149477 0.24530671 1 1.138521 0 0.593553 0.591179 0 2.600845 0
37
+ Zn Zn3 1 0.37180398 0.11850474 0.74530811 1 1.138508 0 0.59359 0.591243 0 2.600823 0
38
+ H H4 1 0.08956023 0.09798549 0.84552478 1 0.117219 0 0.122472 0.102894 0 0.990442 0
39
+ H H5 1 0.41043532 0.90201400 0.34552464 1 0.117218 0 0.122459 0.102905 0 0.990445 0
40
+ H H6 1 0.58956320 0.40201402 0.15447538 1 0.117206 0 0.122449 0.102878 0 0.990478 0
41
+ H H7 1 0.91043892 0.59798578 0.65447549 1 0.117225 0 0.122458 0.1029 0 0.990464 0
42
+ H H8 1 0.44329324 0.40688798 0.78871495 1 0.106617 0 0.114916 0.085048 0 0.997459 0
43
+ H H9 1 0.05670736 0.59310845 0.28871548 1 0.106626 0 0.11498 0.085109 0 0.99741 0
44
+ H H10 1 0.94329184 0.09310888 0.21128516 1 0.106651 0 0.114957 0.085063 0 0.997445 0
45
+ H H11 1 0.55670638 0.90688861 0.71128470 1 0.106624 0 0.114932 0.085073 0 0.997425 0
46
+ H H12 1 0.03960448 0.80437182 0.66402629 1 0.085024 0 0.116276 0.128332 0 0.986136 0
47
+ H H13 1 0.46039584 0.19562616 0.16402672 1 0.085028 0 0.116239 0.12829 0 0.986239 0
48
+ H H14 1 0.53960429 0.69562679 0.33597391 1 0.085023 0 0.116264 0.128328 0 0.986173 0
49
+ H H15 1 0.96039538 0.30437222 0.83597395 1 0.085011 0 0.116264 0.128317 0 0.986172 0
50
+ H H16 1 0.85441223 0.98305306 0.85699380 1 0.110415 0 0.107414 0.118574 0 1.041025 0
51
+ H H17 1 0.64558496 0.01694671 0.35699423 1 0.110443 0 0.10742 0.118598 0 1.041042 0
52
+ H H18 1 0.35441324 0.51694602 0.14300524 1 0.110448 0 0.107409 0.118533 0 1.041068 0
53
+ H H19 1 0.14558723 0.48305274 0.64300643 1 0.110429 0 0.107425 0.118566 0 1.041039 0
54
+ H H20 1 0.30258167 0.32860323 0.90307357 1 0.130892 0 0.107198 0.124192 0 1.015346 0
55
+ H H21 1 0.19741697 0.67139318 0.40307384 1 0.130974 0 0.107201 0.124166 0 1.015397 0
56
+ H H22 1 0.80258090 0.17139453 0.09692679 1 0.130943 0 0.107233 0.124204 0 1.015327 0
57
+ H H23 1 0.69741814 0.82860374 0.59692667 1 0.13094 0 0.107206 0.124192 0 1.015334 0
58
+ H H24 1 0.39941933 0.60713882 0.03515791 1 0.14177 0 0.104044 0.106538 0 1.064725 0
59
+ H H25 1 0.10057026 0.39286071 0.53515919 1 0.141885 0 0.104078 0.106644 0 1.064652 0
60
+ H H26 1 0.89942940 0.89286328 0.96483867 1 0.141869 0 0.104077 0.10662 0 1.064679 0
61
+ H H27 1 0.60058100 0.10713955 0.46484214 1 0.141771 0 0.104072 0.106598 0 1.064676 0
62
+ H H28 1 0.70291148 0.64033936 0.06053664 1 0.032905 0 0.098504 0.097862 0 1.015013 0
63
+ H H29 1 0.79708897 0.35966430 0.56053697 1 0.032854 0 0.098497 0.097844 0 1.014946 0
64
+ H H30 1 0.20291309 0.85966293 0.93946327 1 0.032864 0 0.098491 0.097875 0 1.014937 0
65
+ H H31 1 0.29708878 0.14033961 0.43946340 1 0.032915 0 0.098511 0.097867 0 1.015017 0
66
+ H H32 1 0.48350539 0.88938561 0.93458168 1 0.120403 0 0.097712 0.100462 0 1.017241 0
67
+ H H33 1 0.01649302 0.11061003 0.43458827 1 0.120466 0 0.097637 0.10039 0 1.017349 0
68
+ H H34 1 0.98350614 0.61060950 0.06541119 1 0.1201 0 0.097648 0.100407 0 1.017331 0
69
+ H H35 1 0.51649544 0.38938494 0.56541797 1 0.120413 0 0.097688 0.100434 0 1.017273 0
70
+ H H36 1 0.27657344 0.43282666 0.02954789 1 0.106948 0 0.098687 0.110228 0 1.010782 0
71
+ H H37 1 0.22341852 0.56717134 0.52954952 1 0.106975 0 0.098696 0.110238 0 1.010812 0
72
+ H H38 1 0.77658187 0.06717420 0.97045015 1 0.106967 0 0.098691 0.110238 0 1.010772 0
73
+ H H39 1 0.72342733 0.93282785 0.47045154 1 0.106934 0 0.098689 0.110225 0 1.010773 0
74
+ H H40 1 0.26367278 0.92709176 0.65806846 1 0.090013 0 0.117855 0.086422 0 1.016597 0
75
+ H H41 1 0.23632759 0.07290776 0.15806812 1 0.090013 0 0.117833 0.086404 0 1.016572 0
76
+ H H42 1 0.76367283 0.57290817 0.34193134 1 0.090015 0 0.117845 0.086428 0 1.016592 0
77
+ H H43 1 0.73632681 0.42709160 0.84193118 1 0.090007 0 0.117844 0.086407 0 1.016615 0
78
+ H H44 1 0.71908424 0.74946581 0.18177935 1 0.075159 0 0.095414 0.093373 0 1.014993 0
79
+ H H45 1 0.78090837 0.25054397 0.68178210 1 0.075127 0 0.095495 0.09343 0 1.015056 0
80
+ H H46 1 0.21909277 0.75054338 0.81821815 1 0.075107 0 0.095499 0.093431 0 1.015064 0
81
+ H H47 1 0.28091694 0.24946610 0.31822069 1 0.075184 0 0.095423 0.093381 0 1.014985 0
82
+ H H48 1 0.60484391 0.92396546 0.18135891 1 0.04984 0 0.092006 0.085597 0 1.052237 0
83
+ H H49 1 0.89514055 0.07604125 0.68136621 1 0.049084 0 0.092014 0.085609 0 1.052257 0
84
+ H H50 1 0.10485981 0.57604077 0.81863286 1 0.049475 0 0.091997 0.085592 0 1.052264 0
85
+ H H51 1 0.39515688 0.42396564 0.31864170 1 0.049845 0 0.091976 0.085531 0 1.052306 0
86
+ H H52 1 0.48477639 0.99364818 0.05736497 1 0.073038 0 0.095625 0.090986 0 1.01653 0
87
+ H H53 1 0.01521537 0.00635365 0.55737476 1 0.073337 0 0.095689 0.090992 0 1.016614 0
88
+ H H54 1 0.98478631 0.50635307 0.94262492 1 0.073343 0 0.095694 0.091022 0 1.016586 0
89
+ H H55 1 0.51522425 0.49364746 0.44263564 1 0.07304 0 0.095627 0.090979 0 1.016538 0
90
+ C C56 1 0.49692299 0.59444128 0.91728615 1 0.411222 0 0.116054 0.162032 0 3.994397 0
91
+ C C57 1 0.00307321 0.40555666 0.41728680 1 0.410873 0 0.116069 0.162113 0 3.994509 0
92
+ C C58 1 0.99692529 0.90555689 0.08271203 1 0.411119 0 0.116122 0.162107 0 3.994541 0
93
+ C C59 1 0.50307501 0.09444062 0.58271411 1 0.411228 0 0.11604 0.162054 0 3.994394 0
94
+ C C60 1 0.07445254 0.03102893 0.80755755 1 0.434867 0 0.048718 0.086919 0 3.91784 0
95
+ C C61 1 0.42554676 0.96897133 0.30755738 1 0.434927 0 0.048682 0.086789 0 3.917715 0
96
+ C C62 1 0.57445393 0.46896982 0.19244264 1 0.434519 0 0.048688 0.086825 0 3.917872 0
97
+ C C63 1 0.92554676 0.53102844 0.69244272 1 0.434911 0 0.048644 0.086753 0 3.917873 0
98
+ C C64 1 0.93346044 0.88191285 0.76377976 1 -0.014004 0 0.017601 0.049686 0 3.951962 0
99
+ C C65 1 0.56653742 0.11808694 0.26378032 1 -0.013994 0 0.017595 0.049668 0 3.952018 0
100
+ C C66 1 0.43345940 0.61808845 0.23621972 1 -0.014013 0 0.017577 0.04967 0 3.951948 0
101
+ C C67 1 0.06654041 0.38191182 0.73622047 1 -0.014004 0 0.017597 0.049693 0 3.951988 0
102
+ C C68 1 0.43429347 0.44728246 0.84535576 1 0.487611 0 0.04999 0.099186 0 3.962642 0
103
+ C C69 1 0.06570674 0.55271472 0.34535628 1 0.487619 0 0.04999 0.099206 0 3.962812 0
104
+ C C70 1 0.93429256 0.05271594 0.15464318 1 0.487607 0 0.049967 0.099194 0 3.96274 0
105
+ C C71 1 0.56570723 0.94728156 0.65464388 1 0.487536 0 0.04996 0.099159 0 3.962664 0
106
+ C C72 1 0.04731016 0.86864069 0.70518855 1 -0.006299 0 -0.072276 -0.144074 0 3.936844 0
107
+ C C73 1 0.45268871 0.13136036 0.20518780 1 -0.006326 0 -0.072269 -0.144043 0 3.936845 0
108
+ C C74 1 0.54731041 0.63135945 0.29481224 1 -0.006287 0 -0.07229 -0.1441 0 3.936748 0
109
+ C C75 1 0.95268955 0.36863956 0.79481169 1 -0.006292 0 -0.072273 -0.144074 0 3.936799 0
110
+ C C76 1 0.94579682 0.96708044 0.81410832 1 0.02855 0 -0.071782 -0.145639 0 3.942827 0
111
+ C C77 1 0.55420300 0.03292010 0.31410772 1 0.028492 0 -0.071783 -0.14563 0 3.942809 0
112
+ C C78 1 0.44579866 0.53292008 0.18589114 1 0.0289 0 -0.071758 -0.145553 0 3.942758 0
113
+ C C79 1 0.05420267 0.46708020 0.68589191 1 0.028534 0 -0.071749 -0.145538 0 3.942818 0
114
+ C C80 1 0.81045953 0.80256991 0.77296104 1 1.317364 0 0.214603 0.39816 0 4.154922 0
115
+ C C81 1 0.68954059 0.19742987 0.27296077 1 1.317393 0 0.214574 0.398086 0 4.155 0
116
+ C C82 1 0.31045721 0.69742997 0.22703867 1 1.317368 0 0.214593 0.39808 0 4.155023 0
117
+ C C83 1 0.18954150 0.30256954 0.72703921 1 1.317356 0 0.214578 0.398087 0 4.155035 0
118
+ C C84 1 0.35507087 0.40422720 0.90959424 1 -0.010971 0 -0.082901 -0.127648 0 3.948689 0
119
+ C C85 1 0.14492772 0.59576998 0.40959461 1 -0.011211 0 -0.082975 -0.127696 0 3.948826 0
120
+ C C86 1 0.85507031 0.09577128 0.09040484 1 -0.010979 0 -0.082991 -0.127729 0 3.948688 0
121
+ C C87 1 0.64492993 0.90422699 0.59040600 1 -0.011048 0 -0.082927 -0.127692 0 3.948665 0
122
+ C C88 1 0.41333160 0.55842239 0.98303988 1 0.020616 0 -0.076496 -0.145962 0 3.92792 0
123
+ C C89 1 0.08666297 0.44157707 0.48304097 1 0.020923 0 -0.076574 -0.14619 0 3.928064 0
124
+ C C90 1 0.91333778 0.94157816 0.01695786 1 0.020542 0 -0.07658 -0.146146 0 3.928009 0
125
+ C C91 1 0.58666880 0.05842320 0.51696039 1 0.020608 0 -0.076502 -0.146005 0 3.92788 0
126
+ C C92 1 0.65510757 0.71787471 0.06018148 1 0.005458 0 -0.088736 -0.122791 0 3.969024 0
127
+ C C93 1 0.84489172 0.28212588 0.56018054 1 0.005156 0 -0.088749 -0.122741 0 3.968982 0
128
+ C C94 1 0.15510935 0.78212533 0.93981851 1 0.005149 0 -0.088799 -0.122906 0 3.969062 0
129
+ C C95 1 0.34489368 0.21787492 0.43981856 1 0.005461 0 -0.088749 -0.12282 0 3.969073 0
130
+ C C96 1 0.58102291 0.69310951 0.91775412 1 0.604488 0 0.138857 0.112245 0 3.920023 0
131
+ C C97 1 0.91897619 0.30688948 0.41775462 1 0.604741 0 0.13881 0.112131 0 3.920071 0
132
+ C C98 1 0.08102487 0.80688983 0.08224838 1 0.604849 0 0.13889 0.11228 0 3.920069 0
133
+ C C99 1 0.41897720 0.19310970 0.58224554 1 0.604472 0 0.138869 0.112213 0 3.920028 0
134
+ C C100 1 0.52951474 0.85717397 0.98951237 1 -0.022513 0 -0.084542 -0.109473 0 3.957551 0
135
+ C C101 1 0.97047803 0.14282425 0.48951872 1 -0.022166 0 -0.084504 -0.109495 0 3.957557 0
136
+ C C102 1 0.02952456 0.64282388 0.01048133 1 -0.022063 0 -0.084488 -0.109444 0 3.957635 0
137
+ C C103 1 0.47048616 0.35717335 0.51048787 1 -0.022524 0 -0.084471 -0.109435 0 3.957527 0
138
+ C C104 1 0.34352452 0.46186822 0.97917135 1 -0.097141 0 -0.065065 -0.017471 0 3.939404 0
139
+ C C105 1 0.15647009 0.53813125 0.47917290 1 -0.09726 0 -0.064981 -0.01734 0 3.939406 0
140
+ C C106 1 0.84352924 0.03813180 0.02082775 1 -0.097154 0 -0.064994 -0.017368 0 3.939336 0
141
+ C C107 1 0.65647615 0.96186955 0.52082888 1 -0.097099 0 -0.065058 -0.017447 0 3.939321 0
142
+ C C108 1 0.17199942 0.93617313 0.70214250 1 0.468799 0 0.047614 0.084679 0 3.950895 0
143
+ C C109 1 0.32800063 0.06382638 0.20214258 1 0.468797 0 0.047645 0.084663 0 3.950945 0
144
+ C C110 1 0.67199980 0.56382535 0.29785747 1 0.468803 0 0.047621 0.084626 0 3.951011 0
145
+ C C111 1 0.82800014 0.43617289 0.79785774 1 0.468786 0 0.047655 0.084706 0 3.950851 0
146
+ C C112 1 0.66288768 0.77865879 0.12831402 1 -0.085525 0 -0.095433 -0.076769 0 4.006535 0
147
+ C C113 1 0.83710531 0.22134716 0.62831726 1 -0.076596 0 -0.095475 -0.076754 0 4.006594 0
148
+ C C114 1 0.16289706 0.72134661 0.87168240 1 -0.076612 0 -0.09544 -0.076652 0 4.00649 0
149
+ C C115 1 0.33711343 0.27865901 0.37168601 1 -0.085534 0 -0.09545 -0.076765 0 4.006484 0
150
+ C C116 1 0.58870053 0.75672642 0.99024113 1 -0.030155 0 -0.00718 0.048198 0 3.995961 0
151
+ C C117 1 0.91129223 0.24327410 0.49024283 1 -0.030577 0 -0.007157 0.048191 0 3.996081 0
152
+ C C118 1 0.08870780 0.74327445 0.00975661 1 -0.030573 0 -0.007147 0.048221 0 3.995891 0
153
+ C C119 1 0.41130059 0.25672586 0.50975912 1 -0.030174 0 -0.007221 0.048227 0 3.995978 0
154
+ C C120 1 0.59870086 0.87700533 0.12799451 1 0.003098 0 -0.094596 -0.071793 0 3.986175 0
155
+ C C121 1 0.90128631 0.12299985 0.62800002 1 -0.004772 0 -0.094675 -0.071961 0 3.986394 0
156
+ C C122 1 0.09871511 0.62299936 0.87199965 1 -0.005232 0 -0.094703 -0.072018 0 3.986415 0
157
+ C C123 1 0.40130004 0.37700550 0.37200551 1 0.00309 0 -0.094564 -0.071771 0 3.986174 0
158
+ C C124 1 0.53161385 0.91589475 0.05861288 1 -0.110457 0 -0.095563 -0.083124 0 4.018067 0
159
+ C C125 1 0.96837497 0.08410814 0.55862065 1 -0.110757 0 -0.095552 -0.082948 0 4.018248 0
160
+ C C126 1 0.03162654 0.58410848 0.94137962 1 -0.11069 0 -0.095567 -0.083024 0 4.018378 0
161
+ C C127 1 0.46838696 0.41589484 0.44138714 1 -0.110458 0 -0.09557 -0.083097 0 4.018014 0
162
+ Br Br128 1 0.44705214 0.62004045 0.64771047 1 -0.629142 0 -0.337483 -0.505172 0 1.083998 0
163
+ Br Br129 1 0.05295062 0.37995907 0.14771103 1 -0.629145 0 -0.33747 -0.505153 0 1.083985 0
164
+ Br Br130 1 0.94705143 0.87995777 0.35228959 1 -0.629144 0 -0.337465 -0.505154 0 1.084001 0
165
+ Br Br131 1 0.55294929 0.12004047 0.85228920 1 -0.629149 0 -0.337482 -0.505177 0 1.083996 0
166
+ N N132 1 0.74248132 0.80051962 0.84530794 1 -0.669912 0 -0.241337 -0.316866 0 3.217563 0
167
+ N N133 1 0.75751596 0.19947862 0.34530755 1 -0.670004 0 -0.241325 -0.316823 0 3.217541 0
168
+ N N134 1 0.24248300 0.69947880 0.15469130 1 -0.669993 0 -0.241335 -0.316841 0 3.217572 0
169
+ N N135 1 0.25751738 0.30051919 0.65469231 1 -0.669905 0 -0.24134 -0.316859 0 3.217596 0
170
+ N N136 1 0.64870299 0.71762047 0.85077384 1 -0.821152 0 -0.222068 -0.11571 0 3.668166 0
171
+ N N137 1 0.85129658 0.28237700 0.35077505 1 -0.821097 0 -0.222065 -0.115662 0 3.667987 0
172
+ N N138 1 0.14870453 0.78237803 0.14922439 1 -0.821179 0 -0.222127 -0.115764 0 3.668324 0
173
+ N N139 1 0.35129706 0.21761995 0.64922641 1 -0.821146 0 -0.222051 -0.115678 0 3.66815 0
174
+ N N140 1 0.18771131 0.01521987 0.75322367 1 -1.235582 0 -0.327174 -0.206089 0 3.559093 0
175
+ N N141 1 0.31228605 0.98477963 0.25322311 1 -1.235625 0 -0.327093 -0.205909 0 3.559089 0
176
+ N N142 1 0.68771228 0.48478031 0.24677691 1 -1.235628 0 -0.327086 -0.205897 0 3.559201 0
177
+ N N143 1 0.81228686 0.51521948 0.74677660 1 -1.235593 0 -0.327136 -0.205988 0 3.558987 0
178
+ N N144 1 0.50439049 0.53884597 0.84917914 1 -1.25732 0 -0.326062 -0.274362 0 3.544935 0
179
+ N N145 1 0.99560792 0.46114996 0.34917948 1 -1.257322 0 -0.326105 -0.274419 0 3.545116 0
180
+ N N146 1 0.00439162 0.96115113 0.15081935 1 -1.257238 0 -0.326075 -0.274373 0 3.545136 0
181
+ N N147 1 0.49560996 0.03884608 0.65082113 1 -1.257263 0 -0.326051 -0.274365 0 3.544945 0
182
+ O O148 1 0.78639313 0.74067391 0.71555699 1 -1.170609 0 -0.306456 -0.499919 0 2.303479 0
183
+ O O149 1 0.71360740 0.25932512 0.21555787 1 -1.170629 0 -0.306427 -0.499867 0 2.303508 0
184
+ O O150 1 0.28639143 0.75932446 0.28444276 1 -1.170624 0 -0.30643 -0.499834 0 2.303468 0
185
+ O O151 1 0.21360687 0.24067427 0.78444266 1 -1.170635 0 -0.306449 -0.499885 0 2.303485 0
qmof_database/relaxed_structures/qmof-3daccc9.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zr3H8C24(S3O8)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.47512478
5
+ _cell_length_b 16.47506333
6
+ _cell_length_c 23.29453678
7
+ _cell_angle_alpha 90.00148233
8
+ _cell_angle_beta 90.00272691
9
+ _cell_angle_gamma 90.00269776
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zr3H8C24(S3O8)2
12
+ _chemical_formula_sum 'Zr12 H32 C96 S24 O64'
13
+ _cell_volume 6322.80637886
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
+ Zr Zr0 1 0.39254570 0.39254738 0.49996433 1 2.635721 0 1.621537 2.378094 0 2.744707 0
35
+ Zr Zr1 1 0.60744625 0.60746755 0.50004762 1 2.635621 0 1.621568 2.378206 0 2.744484 0
36
+ Zr Zr2 1 0.49995619 0.49995662 0.60742193 1 2.624603 0 1.622101 2.373724 0 2.751385 0
37
+ Zr Zr3 1 0.50004669 0.50002067 0.39256297 1 2.624017 0 1.62195 2.373711 0 2.751211 0
38
+ Zr Zr4 1 0.39256715 0.60744306 0.50000751 1 2.635132 0 1.621845 2.376306 0 2.746472 0
39
+ Zr Zr5 1 0.60744787 0.39254940 0.49999500 1 2.634728 0 1.621761 2.376312 0 2.746379 0
40
+ Zr Zr6 1 0.10741166 0.89250115 0.99998822 1 2.635483 0 1.621438 2.378034 0 2.744553 0
41
+ Zr Zr7 1 0.89257787 0.10748828 0.00000313 1 2.635773 0 1.62146 2.378132 0 2.744057 0
42
+ Zr Zr8 1 0.10749246 0.10743702 0.00004572 1 2.635593 0 1.621773 2.376537 0 2.746054 0
43
+ Zr Zr9 1 0.89250192 0.89258397 0.99994262 1 2.635463 0 1.621701 2.376409 0 2.746771 0
44
+ Zr Zr10 1 0.99998923 0.99995854 0.10744043 1 2.624737 0 1.621937 2.37383 0 2.751034 0
45
+ Zr Zr11 1 0.00003975 0.00003271 0.89255821 1 2.624391 0 1.621959 2.373975 0 2.750963 0
46
+ H H12 1 0.33105412 0.49998075 0.58442400 1 0.597783 0 0.331639 0.424736 0 0.854932 0
47
+ H H13 1 0.50001988 0.66894791 0.41557506 1 0.597729 0 0.331592 0.424762 0 0.854972 0
48
+ H H14 1 0.66891681 0.49999477 0.58446231 1 0.597562 0 0.331364 0.42436 0 0.855695 0
49
+ H H15 1 0.50000464 0.33108153 0.41553677 1 0.597515 0 0.33134 0.424252 0 0.855829 0
50
+ H H16 1 0.16891676 0.99994887 0.08446398 1 0.597511 0 0.331309 0.42425 0 0.85576 0
51
+ H H17 1 0.83105269 0.00002779 0.08442520 1 0.597604 0 0.331517 0.424655 0 0.855015 0
52
+ H H18 1 0.00003782 0.16895388 0.91557245 1 0.597518 0 0.331562 0.424729 0 0.85496 0
53
+ H H19 1 0.99998696 0.83108171 0.91553738 1 0.597517 0 0.331348 0.424245 0 0.855821 0
54
+ H H20 1 0.88964977 0.37132031 0.49953549 1 0.09508 0 0.120246 0.146039 0 0.973853 0
55
+ H H21 1 0.11035005 0.62868003 0.49959256 1 0.095007 0 0.120289 0.146112 0 0.973616 0
56
+ H H22 1 0.37132055 0.88965150 0.50040725 1 0.095013 0 0.120294 0.146122 0 0.973631 0
57
+ H H23 1 0.62868114 0.11035069 0.50046456 1 0.094999 0 0.120235 0.146039 0 0.973807 0
58
+ H H24 1 0.62989775 0.36888253 0.75921688 1 0.107926 0 0.120089 0.145822 0 0.973136 0
59
+ H H25 1 0.86923051 0.13021379 0.74082557 1 0.111204 0 0.119887 0.145596 0 0.973644 0
60
+ H H26 1 0.36920315 0.63023101 0.24078388 1 0.111186 0 0.119895 0.14574 0 0.973433 0
61
+ H H27 1 0.12987463 0.86890461 0.25917305 1 0.107213 0 0.119962 0.145642 0 0.973631 0
62
+ H H28 1 0.36974018 0.63076554 0.75921490 1 0.111611 0 0.119899 0.145734 0 0.973373 0
63
+ H H29 1 0.13112302 0.87015290 0.74082207 1 0.10716 0 0.120031 0.145799 0 0.973457 0
64
+ H H30 1 0.63114527 0.37013256 0.24078162 1 0.107253 0 0.120223 0.146018 0 0.973075 0
65
+ H H31 1 0.86975999 0.13074399 0.25916973 1 0.111366 0 0.119828 0.145564 0 0.973582 0
66
+ H H32 1 0.75961119 0.75870883 0.36958835 1 0.115165 0 0.121053 0.14695 0 0.972377 0
67
+ H H33 1 0.74111728 0.74057116 0.13048117 1 0.115464 0 0.120654 0.146596 0 0.972483 0
68
+ H H34 1 0.24127118 0.24040658 0.63041115 1 0.115224 0 0.121058 0.146972 0 0.972351 0
69
+ H H35 1 0.25976691 0.25854546 0.86951662 1 0.115918 0 0.120551 0.146359 0 0.97221 0
70
+ H H36 1 0.63004473 0.63095983 0.75914029 1 0.106871 0 0.119701 0.145562 0 0.972544 0
71
+ H H37 1 0.86904884 0.86991473 0.74081602 1 0.106916 0 0.119732 0.145727 0 0.972033 0
72
+ H H38 1 0.36906774 0.36992912 0.24086049 1 0.105524 0 0.11968 0.145553 0 0.972575 0
73
+ H H39 1 0.13005877 0.13097907 0.25918562 1 0.10716 0 0.119837 0.145862 0 0.971954 0
74
+ H H40 1 0.61036952 0.12867920 0.99959175 1 0.095192 0 0.12063 0.1467 0 0.972785 0
75
+ H H41 1 0.38963238 0.87132304 0.99953301 1 0.095621 0 0.120547 0.146625 0 0.97301 0
76
+ H H42 1 0.12862188 0.38964524 0.00061660 1 0.094278 0 0.120168 0.146304 0 0.972454 0
77
+ H H43 1 0.87137591 0.61036172 0.00025593 1 0.093481 0 0.120233 0.146132 0 0.972717 0
78
+ C C44 1 0.22734214 0.50036823 0.49797152 1 1.503137 0 0.225641 0.644315 0 4.152042 0
79
+ C C45 1 0.49963008 0.77265955 0.50202503 1 1.502738 0 0.225721 0.644357 0 4.152262 0
80
+ C C46 1 0.77265818 0.49963570 0.49807556 1 1.502799 0 0.225226 0.643885 0 4.152305 0
81
+ C C47 1 0.50036504 0.22734027 0.50192733 1 1.50292 0 0.225196 0.643798 0 4.152419 0
82
+ C C48 1 0.36550029 0.36144708 0.63612814 1 1.547285 0 0.225267 0.643582 0 4.154229 0
83
+ C C49 1 0.36183297 0.36586444 0.36349037 1 1.552571 0 0.225338 0.644077 0 4.153272 0
84
+ C C50 1 0.63855527 0.63450180 0.36387268 1 1.547489 0 0.225266 0.643641 0 4.154273 0
85
+ C C51 1 0.63414090 0.63815887 0.63650953 1 1.552195 0 0.225177 0.643693 0 4.153797 0
86
+ C C52 1 0.36583580 0.63811795 0.63655138 1 1.552709 0 0.224905 0.642954 0 4.15404 0
87
+ C C53 1 0.63408947 0.36181517 0.63655122 1 1.55319 0 0.224862 0.643289 0 4.154244 0
88
+ C C54 1 0.63818111 0.36589948 0.36344394 1 1.552807 0 0.225114 0.643598 0 4.153662 0
89
+ C C55 1 0.36188663 0.63416994 0.36344818 1 1.552598 0 0.224873 0.642924 0 4.153725 0
90
+ C C56 1 0.13404086 0.86177290 0.13651940 1 1.551447 0 0.2251 0.64349 0 4.153765 0
91
+ C C57 1 0.86588536 0.13815649 0.13651823 1 1.553006 0 0.225296 0.643513 0 4.153835 0
92
+ C C58 1 0.86193039 0.13420552 0.86347914 1 1.552836 0 0.22535 0.643958 0 4.15314 0
93
+ C C59 1 0.13814126 0.86587368 0.86348138 1 1.553424 0 0.225091 0.643787 0 4.153457 0
94
+ C C60 1 0.27265657 0.99962812 0.99807179 1 1.502772 0 0.225321 0.643852 0 4.152571 0
95
+ C C61 1 0.99966121 0.72733853 0.00193938 1 1.502501 0 0.225473 0.644075 0 4.152681 0
96
+ C C62 1 0.72734219 0.00037589 0.99797156 1 1.502752 0 0.225532 0.644344 0 4.152645 0
97
+ C C63 1 0.00033972 0.27266728 0.00202057 1 1.5036 0 0.225694 0.64419 0 4.152527 0
98
+ C C64 1 0.13419074 0.13811985 0.13654197 1 1.551557 0 0.224932 0.643507 0 4.153743 0
99
+ C C65 1 0.13859082 0.13447257 0.86383701 1 1.549689 0 0.225122 0.644358 0 4.154383 0
100
+ C C66 1 0.86179709 0.86589800 0.86345707 1 1.553072 0 0.225121 0.644149 0 4.154179 0
101
+ C C67 1 0.86546414 0.86148663 0.13615952 1 1.547561 0 0.225226 0.643824 0 4.154622 0
102
+ C C68 1 0.91267503 0.43316159 0.49963647 1 0.082317 0 -0.089616 -0.137374 0 3.976776 0
103
+ C C69 1 0.08732722 0.56683512 0.49966072 1 0.082695 0 -0.089622 -0.137336 0 3.976416 0
104
+ C C70 1 0.86176225 0.49999472 0.49910434 1 -0.093855 0 -0.023955 -0.118729 0 3.978376 0
105
+ C C71 1 0.13823874 0.50000318 0.49902691 1 -0.094897 0 -0.024027 -0.118893 0 3.978315 0
106
+ C C72 1 0.00521560 0.54266576 0.50005492 1 -0.156855 0 -0.022066 -0.008559 0 4.068319 0
107
+ C C73 1 0.99478607 0.45733460 0.50001241 1 -0.231704 0 -0.022016 -0.008364 0 4.068457 0
108
+ C C74 1 0.43316342 0.91267442 0.50033810 1 0.082673 0 -0.089636 -0.137356 0 3.97635 0
109
+ C C75 1 0.56683888 0.08732535 0.50036500 1 0.082421 0 -0.089604 -0.137359 0 3.976689 0
110
+ C C76 1 0.49999573 0.86176208 0.50097153 1 -0.094764 0 -0.023965 -0.118838 0 3.978356 0
111
+ C C77 1 0.50000600 0.13823770 0.50089751 1 -0.094133 0 -0.023965 -0.118794 0 3.978424 0
112
+ C C78 1 0.54266534 0.00521522 0.49998779 1 -0.231726 0 -0.021987 -0.008322 0 4.0684 0
113
+ C C79 1 0.45733390 0.99478635 0.49994475 1 -0.15682 0 -0.022085 -0.008557 0 4.068224 0
114
+ C C80 1 0.67251914 0.32665937 0.73981052 1 0.090567 0 -0.090317 -0.137837 0 3.97626 0
115
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qmof_database/relaxed_structures/qmof-3eb70fd.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H10C24S3Br2O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.84651033
5
+ _cell_length_b 12.52076533
6
+ _cell_length_c 34.75399602
7
+ _cell_angle_alpha 89.70317669
8
+ _cell_angle_beta 91.25810311
9
+ _cell_angle_gamma 90.06563084
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H10C24S3Br2O11
12
+ _chemical_formula_sum 'Zn4 H20 C48 S6 Br4 O22'
13
+ _cell_volume 3413.51179280
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 0.66256871 0.99567425 0.50063972 1 1.310471 0 0.729301 0.970363 0 2.124362 0
35
+ Zn Zn1 1 0.31595741 0.99972675 0.49831725 1 1.30966 0 0.720688 0.95291 0 2.141486 0
36
+ Zn Zn2 1 0.24704138 0.99105361 0.99922480 1 1.308849 0 0.728863 0.969453 0 2.123753 0
37
+ Zn Zn3 1 0.59352356 0.99564208 0.00169313 1 1.308362 0 0.720433 0.952586 0 2.140134 0
38
+ H H4 1 0.61713183 0.99579363 0.88527743 1 0.109817 0 0.097986 0.111779 0 1.031748 0
39
+ H H5 1 0.65055566 0.99953074 0.81497748 1 0.062299 0 0.095334 0.090867 0 1.039371 0
40
+ H H6 1 0.10148339 0.00832180 0.80143664 1 0.058295 0 0.099204 0.108258 0 1.010301 0
41
+ H H7 1 0.80779525 0.00912974 0.69831587 1 0.061115 0 0.09896 0.108207 0 1.010067 0
42
+ H H8 1 0.25871598 0.99972751 0.68484860 1 0.066278 0 0.095576 0.091201 0 1.038697 0
43
+ H H9 1 0.29204504 0.99768371 0.61455087 1 0.113159 0 0.098111 0.112361 0 1.031302 0
44
+ H H10 1 0.25899558 0.00518335 0.74565196 1 0.048679 0 0.101773 0.101168 0 1.001159 0
45
+ H H11 1 0.65035473 0.00463202 0.75410409 1 0.054017 0 0.101758 0.101254 0 1.002007 0
46
+ H H12 1 0.60931975 0.99334789 0.11613375 1 0.107547 0 0.097111 0.110197 0 1.038945 0
47
+ H H13 1 0.64561872 0.99741096 0.18647405 1 0.079616 0 0.09846 0.094187 0 1.029866 0
48
+ H H14 1 0.09685654 0.99651951 0.19591386 1 0.072146 0 0.100512 0.10984 0 1.007461 0
49
+ H H15 1 0.81055997 0.99825919 0.30385724 1 0.074537 0 0.100975 0.110475 0 1.007774 0
50
+ H H16 1 0.26195438 0.99930302 0.31370949 1 0.079788 0 0.098457 0.094 0 1.029835 0
51
+ H H17 1 0.29938323 0.99675440 0.38407659 1 0.10664 0 0.097464 0.11127 0 1.037534 0
52
+ H H18 1 0.25797180 0.99783828 0.25300662 1 0.046565 0 0.102842 0.101628 0 1.00071 0
53
+ H H19 1 0.64890421 0.99966401 0.24697163 1 0.051714 0 0.102948 0.101628 0 1.001794 0
54
+ H H20 1 0.12737537 0.63583486 0.49434003 1 0.144763 0 0.123561 0.155399 0 0.965153 0
55
+ H H21 1 0.78262138 0.63214026 0.00560133 1 0.141866 0 0.123667 0.155354 0 0.965342 0
56
+ H H22 1 0.82800430 0.33757361 0.56358892 1 0.611677 0 0.353444 0.40135 0 0.836997 0
57
+ H H23 1 0.07997824 0.33536061 0.93649882 1 0.629181 0 0.353896 0.402155 0 0.836843 0
58
+ C C24 1 0.39871507 0.79812944 0.50011124 1 1.494036 0 0.208729 0.604504 0 4.187473 0
59
+ C C25 1 0.56083151 0.99996473 0.57278198 1 1.496249 0 0.217863 0.609946 0 4.127858 0
60
+ C C26 1 0.42456918 0.19945919 0.49839215 1 1.586613 0 0.211545 0.604817 0 4.189995 0
61
+ C C27 1 0.56969640 0.99459373 0.42766862 1 1.581257 0 0.220329 0.614931 0 4.114286 0
62
+ C C28 1 0.51075269 0.79396961 0.00012855 1 1.606381 0 0.210085 0.606201 0 4.186442 0
63
+ C C29 1 0.34840630 0.99667702 0.92704680 1 1.522128 0 0.21735 0.610572 0 4.125883 0
64
+ C C30 1 0.48564677 0.19521781 0.00125688 1 1.602951 0 0.211252 0.603103 0 4.192256 0
65
+ C C31 1 0.33983923 0.99033243 0.07230863 1 1.490165 0 0.219803 0.614244 0 4.115144 0
66
+ C C32 1 0.34561542 0.00009348 0.88397942 1 0.078925 0 -0.019811 -0.083175 0 3.915862 0
67
+ C C33 1 0.50549346 0.99886353 0.86617082 1 0.021588 0 -0.081027 -0.067818 0 3.972781 0
68
+ C C34 1 0.52288869 0.00083795 0.82671160 1 -0.041607 0 -0.092147 -0.137432 0 3.970381 0
69
+ C C35 1 0.37699324 0.00387490 0.80229166 1 -0.005672 0 -0.004342 0.13782 0 4.035938 0
70
+ C C36 1 0.21660264 0.00561995 0.81957980 1 -0.018257 0 -0.097845 -0.197769 0 3.962284 0
71
+ C C37 1 0.20041655 0.00415251 0.85947639 1 -0.149569 0 -0.006458 0.107441 0 3.938626 0
72
+ C C38 1 0.38334376 0.00465763 0.76048731 1 -0.084133 0 -0.084412 -0.118259 0 3.971083 0
73
+ C C39 1 0.52597210 0.00456186 0.73929380 1 0.008372 0 -0.084902 -0.118949 0 3.972422 0
74
+ C C40 1 0.69264363 0.00656103 0.68019352 1 0.0514 0 -0.098047 -0.198135 0 3.962237 0
75
+ C C41 1 0.53226900 0.00417448 0.69749439 1 0.008404 0 -0.004029 0.138098 0 4.036021 0
76
+ C C42 1 0.38634924 0.00148327 0.67308277 1 -0.033587 0 -0.092206 -0.137534 0 3.970877 0
77
+ C C43 1 0.40371970 0.00043625 0.63363323 1 0.007429 0 -0.081009 -0.069071 0 3.97348 0
78
+ C C44 1 0.56356818 0.00246649 0.61582194 1 0.085385 0 -0.020103 -0.081196 0 3.915334 0
79
+ C C45 1 0.70879851 0.00632886 0.64029557 1 -0.159156 0 -0.006313 0.106779 0 3.938584 0
80
+ C C46 1 0.33754479 0.99223018 0.11523066 1 0.101088 0 -0.018999 -0.083546 0 3.916007 0
81
+ C C47 1 0.49820459 0.99389639 0.13426790 1 -0.041303 0 -0.079947 -0.068017 0 3.978028 0
82
+ C C48 1 0.51732656 0.99622979 0.17381397 1 -0.02448 0 -0.089007 -0.133483 0 3.968231 0
83
+ C C49 1 0.37246840 0.99696949 0.19712378 1 0.056488 0 -0.002527 0.139501 0 4.03233 0
84
+ C C50 1 0.21115213 0.99570280 0.17862121 1 0.019829 0 -0.094938 -0.195197 0 3.952423 0
85
+ C C51 1 0.19302902 0.99340764 0.13859745 1 -0.152499 0 -0.002957 0.11176 0 3.933258 0
86
+ C C52 1 0.38131161 0.99825668 0.23896736 1 -0.167881 0 -0.082357 -0.116841 0 3.967401 0
87
+ C C53 1 0.52561116 0.99912979 0.26102700 1 0.035178 0 -0.08288 -0.1172 0 3.969396 0
88
+ C C54 1 0.69652762 0.99779719 0.32123652 1 0.010217 0 -0.096128 -0.196272 0 3.953898 0
89
+ C C55 1 0.53494431 0.99861864 0.30286759 1 0.06611 0 -0.001692 0.139559 0 4.031717 0
90
+ C C56 1 0.39040829 0.99828008 0.32629030 1 -0.027594 0 -0.089719 -0.133349 0 3.966657 0
91
+ C C57 1 0.41014569 0.99682888 0.36583251 1 -0.038555 0 -0.079794 -0.06865 0 3.975646 0
92
+ C C58 1 0.57118609 0.99559794 0.38474313 1 -0.056533 0 -0.019239 -0.083884 0 3.916332 0
93
+ C C59 1 0.71526902 0.99614481 0.36126303 1 -0.087238 0 -0.003064 0.111708 0 3.934288 0
94
+ C C60 1 0.55663625 0.38903589 0.50143213 1 -0.152732 0 -0.027818 -0.157607 0 3.997706 0
95
+ C C61 1 0.25987750 0.61085756 0.49682797 1 0.068069 0 -0.083628 -0.126009 0 3.937229 0
96
+ C C62 1 0.42128104 0.31702913 0.49822267 1 -0.108651 0 -0.013228 -0.117474 0 3.937496 0
97
+ C C63 1 0.39595098 0.68088436 0.49985938 1 -0.126071 0 -0.022064 -0.114856 0 3.971392 0
98
+ C C64 1 0.31913136 0.50410378 0.49746844 1 -0.130681 0 -0.017271 -0.006106 0 4.036769 0
99
+ C C65 1 0.49862543 0.49615413 0.50102097 1 -0.149311 0 -0.020336 -0.033481 0 4.083312 0
100
+ C C66 1 0.35365277 0.38466416 0.99839353 1 -0.072479 0 -0.027592 -0.157261 0 3.997656 0
101
+ C C67 1 0.65013224 0.60696908 0.00315423 1 0.054539 0 -0.0836 -0.126323 0 3.936959 0
102
+ C C68 1 0.48909900 0.31279243 0.00146042 1 -0.136101 0 -0.012929 -0.116274 0 3.937141 0
103
+ C C69 1 0.51383584 0.67677094 0.00029961 1 -0.234315 0 -0.02197 -0.114392 0 3.9715 0
104
+ C C70 1 0.59104062 0.50010794 0.00238152 1 -0.131404 0 -0.016676 -0.004439 0 4.035082 0
105
+ C C71 1 0.41151665 0.49188936 0.99888802 1 -0.188379 0 -0.020778 -0.034952 0 4.084005 0
106
+ S S72 1 0.22550449 0.37981324 0.49475219 1 0.351086 0 0.130846 0.204164 0 2.862858 0
107
+ S S73 1 0.59462411 0.61928272 0.50354111 1 0.316687 0 0.092766 0.161293 0 2.851656 0
108
+ S S74 1 0.68477361 0.37587401 0.00493763 1 0.343396 0 0.130375 0.202892 0 2.863139 0
109
+ S S75 1 0.31527494 0.61488969 0.99664439 1 0.324181 0 0.092675 0.161425 0 2.85353 0
110
+ S S76 1 0.77744198 0.36138991 0.50390341 1 3.08412 0 0.539478 1.174247 0 5.992281 0
111
+ S S77 1 0.13268905 0.35714240 0.99610032 1 3.062705 0 0.540506 1.176139 0 5.990383 0
112
+ Br Br78 1 0.97238133 0.01016500 0.87709430 1 -0.040918 0 0.03241 -0.054082 0 1.482003 0
113
+ Br Br79 1 0.93674498 0.01357357 0.62265493 1 -0.041757 0 0.032635 -0.053808 0 1.482569 0
114
+ Br Br80 1 0.96444241 0.99255585 0.11915973 1 -0.032524 0 0.037363 -0.047657 0 1.469677 0
115
+ Br Br81 1 0.94412895 0.99503865 0.38051883 1 -0.032912 0 0.037515 -0.04783 0 1.470322 0
116
+ O O82 1 0.54539507 0.84170382 0.50176749 1 -1.173727 0 -0.313302 -0.57256 0 2.328579 0
117
+ O O83 1 0.25587196 0.84948087 0.49867021 1 -1.121973 0 -0.319048 -0.518437 0 2.209819 0
118
+ O O84 1 0.41562806 0.00299293 0.55587837 1 -1.1738 0 -0.31156 -0.570073 0 2.313534 0
119
+ O O85 1 0.70397940 0.99452569 0.55544897 1 -1.114312 0 -0.31565 -0.525847 0 2.341736 0
120
+ O O86 1 0.27754060 0.15240891 0.49705847 1 -1.127632 0 -0.318149 -0.522724 0 2.253457 0
121
+ O O87 1 0.56761000 0.15329168 0.50005372 1 -1.157856 0 -0.297851 -0.536953 0 2.359389 0
122
+ O O88 1 0.71237257 0.99038575 0.44675506 1 -1.124019 0 -0.313653 -0.523965 0 2.322825 0
123
+ O O89 1 0.42460159 0.99811414 0.44331587 1 -1.177563 0 -0.313852 -0.574979 0 2.328383 0
124
+ O O90 1 0.36399526 0.83726799 0.99854821 1 -1.172802 0 -0.313584 -0.572897 0 2.328455 0
125
+ O O91 1 0.65351056 0.84555704 0.00152899 1 -1.130713 0 -0.319793 -0.519321 0 2.210424 0
126
+ O O92 1 0.49355568 0.99947830 0.94397316 1 -1.175669 0 -0.311152 -0.569723 0 2.310505 0
127
+ O O93 1 0.20524479 0.99076114 0.94440615 1 -1.130286 0 -0.315842 -0.526489 0 2.338586 0
128
+ O O94 1 0.63258894 0.14823845 0.00261040 1 -1.124405 0 -0.318263 -0.522611 0 2.254466 0
129
+ O O95 1 0.34256199 0.14893360 0.99956863 1 -1.15258 0 -0.297435 -0.535515 0 2.357746 0
130
+ O O96 1 0.19742194 0.98578159 0.05313957 1 -1.121104 0 -0.313818 -0.523999 0 2.323242 0
131
+ O O97 1 0.48519810 0.99351292 0.05676220 1 -1.179836 0 -0.313291 -0.574124 0 2.327326 0
132
+ O O98 1 0.80204965 0.28894503 0.54226018 1 -1.154541 0 -0.354692 -0.522515 0 2.156487 0
133
+ O O99 1 0.82800647 0.29714743 0.47232208 1 -1.267494 0 -0.29265 -0.486391 0 2.137178 0
134
+ O O100 1 0.85951529 0.46304201 0.51175011 1 -1.3054 0 -0.319452 -0.565095 0 2.202082 0
135
+ O O101 1 0.10665711 0.28597801 0.95773607 1 -1.171836 0 -0.35539 -0.523733 0 2.155425 0
136
+ O O102 1 0.08255828 0.29192640 0.02772431 1 -1.265256 0 -0.292984 -0.487133 0 2.135657 0
137
+ O O103 1 0.05098113 0.45908529 0.98837490 1 -1.30291 0 -0.319649 -0.565625 0 2.203385 0
qmof_database/relaxed_structures/qmof-41aa483.cif ADDED
@@ -0,0 +1,116 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH28C28(N5O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.99984231
5
+ _cell_length_b 9.37048664
6
+ _cell_length_c 9.96502172
7
+ _cell_angle_alpha 90.42478085
8
+ _cell_angle_beta 103.94686150
9
+ _cell_angle_gamma 101.92845285
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH28C28(N5O3)2
12
+ _chemical_formula_sum 'Cu1 H28 C28 N10 O6'
13
+ _cell_volume 708.03585431
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.00000131 0.00000003 0.99999725 1 0.80054 -0.707454 1.932494 -0.536 0.762155 -0.778676 2.313507 -0.63 0.833616 -0.8344 2.26284 -0.702 0.793337 0.719605 -0.740893 2.347761 -0.584
45
+ H H1 1 0.81168097 0.25391741 0.88398820 1 0.112971 -4.8e-05 0.92252 0.0 0.11897 -0.000127 0.988195 0.0 0.122378 -8.2e-05 0.982987 0.0 0.140996 0.116112 -0.000169 0.992399 0.0
46
+ H H2 1 0.18832307 0.74607960 0.11600706 1 0.112978 -4.7e-05 0.92251 0.0 0.118993 -0.000126 0.988158 0.0 0.122401 -8.2e-05 0.98295 0.0 0.14103 0.116135 -0.000169 0.992362 0.0
47
+ H H3 1 0.31116206 0.52056223 0.89061303 1 0.131124 -0.000615 0.961218 -0.001 0.143604 -0.000485 1.015628 -0.001 0.146007 -0.000363 1.014382 0.0 0.126577 0.141525 -0.000611 1.017046 -0.001
48
+ H H4 1 0.68884417 0.47944346 0.10939079 1 0.13114 -0.00061 0.961173 -0.001 0.143644 -0.000485 1.015557 -0.001 0.146049 -0.000364 1.014306 0.0 0.126577 0.141565 -0.000611 1.016975 -0.001
49
+ H H5 1 0.35552419 0.25195118 0.99825105 1 0.11655 -0.000133 0.977505 -0.001 0.121184 -0.000312 1.042749 -0.001 0.123673 -0.000211 1.040684 -0.001 0.117101 0.11912 -0.000409 1.044876 -0.001
50
+ H H6 1 0.64448430 0.74804803 0.00174410 1 0.116609 -0.000131 0.977465 -0.001 0.121181 -0.000313 1.04278 -0.001 0.12367 -0.000211 1.040715 -0.001 0.117091 0.119117 -0.000409 1.044908 -0.001
51
+ H H7 1 0.01612364 0.63472906 0.82801583 1 0.098459 5.1e-05 0.922777 0.0 0.109092 5e-06 0.989423 0.0 0.109718 3.8e-05 0.989398 0.0 0.114826 0.108441 -3.1e-05 0.989518 0.0
52
+ H H8 1 0.98387552 0.36526902 0.17198048 1 0.098456 4.8e-05 0.922748 0.0 0.109053 5e-06 0.989388 0.0 0.10968 3.8e-05 0.989361 0.0 0.114831 0.108404 -3.1e-05 0.98948 0.0
53
+ H H9 1 0.81583969 0.50098485 0.78187075 1 0.086117 9.5e-05 0.922237 0.0 0.100789 2.5e-05 0.985873 0.0 0.101029 1.9e-05 0.986893 0.0 0.113483 0.100802 -1.2e-05 0.984496 0.0
54
+ H H10 1 0.18416334 0.49901324 0.21812532 1 0.086086 9.3e-05 0.922228 0.0 0.100717 2.5e-05 0.985875 0.0 0.10096 1.9e-05 0.986885 0.0 0.113473 0.100732 -1.2e-05 0.984501 0.0
55
+ H H11 1 0.60536874 0.84557413 0.80634293 1 0.104791 -2.1e-05 0.991597 0.0 0.107443 -7.8e-05 1.064027 0.0 0.109892 -3.1e-05 1.06037 0.0 0.134423 0.105529 -0.00011 1.066634 -0.001
56
+ H H12 1 0.39463066 0.15442501 0.19365745 1 0.104782 -2.5e-05 0.991578 0.0 0.107426 -7.8e-05 1.064035 0.0 0.109874 -3.1e-05 1.060378 0.0 0.134419 0.105517 -0.00011 1.066638 -0.001
57
+ H H13 1 0.81054475 0.96972033 0.46163706 1 0.126133 -0.000555 0.977324 -0.001 0.136709 -0.000457 1.03723 -0.001 0.138972 -0.000343 1.036093 0.0 0.123792 0.134749 -0.000506 1.038833 -0.001
58
+ H H14 1 0.18944749 0.03028100 0.53836094 1 0.126144 -0.000558 0.977283 -0.001 0.136729 -0.000457 1.037179 -0.001 0.138993 -0.000343 1.03604 0.0 0.123803 0.134767 -0.000506 1.038781 -0.001
59
+ H H15 1 0.07763730 0.05594359 0.70800770 1 0.110137 -8.4e-05 0.979638 0.0 0.114906 -0.000287 1.046251 -0.001 0.117634 -0.000193 1.043984 0.0 0.116673 0.11291 -0.000374 1.048047 -0.001
60
+ H H16 1 0.92235912 0.94405885 0.29198812 1 0.11013 -8.1e-05 0.979631 0.0 0.114906 -0.000287 1.046235 -0.001 0.117635 -0.000192 1.043968 0.0 0.116684 0.112909 -0.000374 1.048029 -0.001
61
+ H H17 1 0.48486869 0.85754940 0.41615966 1 0.098651 -0.000272 0.912713 0.0 0.113097 -0.000176 0.971398 0.0 0.114243 -0.000114 0.970513 0.0 0.117369 0.112397 -0.000234 0.971228 0.0
62
+ H H18 1 0.51512526 0.14244862 0.58384264 1 0.09867 -0.000268 0.912752 0.0 0.113112 -0.000176 0.971404 0.0 0.114257 -0.000114 0.970519 0.0 0.117393 0.112414 -0.000234 0.971234 0.0
63
+ H H19 1 0.39041254 0.82911749 0.56194622 1 0.094216 0.000116 0.942976 0.0 0.102014 5.1e-05 1.017638 0.0 0.103785 4.6e-05 1.015647 0.0 0.112789 0.10042 5e-05 1.018915 0.0
64
+ H H20 1 0.60958566 0.17088709 0.43805701 1 0.094199 0.000116 0.942945 0.0 0.101922 5.1e-05 1.017664 0.0 0.103691 4.6e-05 1.015673 0.0 0.112728 0.10033 5e-05 1.018939 0.0
65
+ H H21 1 0.40182246 0.60523627 0.68992810 1 0.095113 4e-06 0.976735 0.0 0.10215 1e-06 1.047207 0.0 0.104832 2e-06 1.045903 0.0 0.098101 0.100021 -4e-06 1.048478 0.0
66
+ H H22 1 0.59816403 0.39476282 0.31007375 1 0.095142 4e-06 0.976711 0.0 0.102152 1e-06 1.047207 0.0 0.104832 2e-06 1.045905 0.0 0.098108 0.100024 -4e-06 1.048482 0.0
67
+ H H23 1 0.58912882 0.65923544 0.31916445 1 0.091416 2e-06 0.951558 0.0 0.102487 -7e-06 1.012076 0.0 0.105021 -1e-05 1.011365 0.0 0.098567 0.100189 -6e-06 1.013347 0.0
68
+ H H24 1 0.41087035 0.34076800 0.68084497 1 0.091396 0.0 0.951567 0.0 0.102483 -6e-06 1.01208 0.0 0.105018 -9e-06 1.011363 0.0 0.098534 0.100185 -6e-06 1.013352 0.0
69
+ H H25 1 0.03676706 0.74442754 0.61533702 1 0.089491 5e-06 0.97252 0.0 0.098223 1.5e-05 1.038304 0.0 0.099953 8e-06 1.039101 0.0 0.096031 0.096225 1.7e-05 1.039022 0.0
70
+ H H26 1 0.96324199 0.25556399 0.38466316 1 0.089455 1e-05 0.972415 0.0 0.098219 1.5e-05 1.038182 0.0 0.099928 8e-06 1.038999 0.0 0.096022 0.096225 1.7e-05 1.038901 0.0
71
+ H H27 1 0.92947700 0.27496280 0.62302194 1 0.079158 3.6e-05 0.987944 0.0 0.089692 1.5e-05 1.053201 0.0 0.091247 1.4e-05 1.054301 0.0 0.093763 0.087332 2.2e-05 1.054338 0.0
72
+ H H28 1 0.07053100 0.72502977 0.37698407 1 0.079206 3.6e-05 0.987989 0.0 0.089749 1.5e-05 1.053213 0.0 0.091302 1.4e-05 1.054313 0.0 0.0938 0.087389 2.2e-05 1.054351 0.0
73
+ C C29 1 0.95358377 0.28847345 0.90005772 1 0.154624 0.009215 3.639052 0.005 0.094862 0.002879 3.918943 0.001 0.110763 0.00437 3.929612 0.002 0.141656 0.085165 0.001883 3.911235 0.0
74
+ C C30 1 0.04642083 0.71152574 0.09993867 1 0.154588 0.009215 3.638885 0.005 0.094824 0.002877 3.918781 0.001 0.110723 0.004371 3.929453 0.002 0.141631 0.08512 0.001882 3.911083 0.0
75
+ C C31 1 0.21742250 0.42441388 0.90571639 1 -0.06572 -0.004928 3.653094 -0.005 -0.105568 -0.002536 3.905504 -0.003 -0.104838 -0.00216 3.925258 -0.002 0.001824 -0.105502 -0.002857 3.89151 -0.003
76
+ C C32 1 0.78258008 0.57558749 0.09428063 1 -0.065837 -0.004946 3.653134 -0.005 -0.10572 -0.002536 3.905553 -0.003 -0.104991 -0.002161 3.925307 -0.002 0.001823 -0.105649 -0.002857 3.891554 -0.003
77
+ C C33 1 0.23634511 0.29281865 0.96048697 1 -0.003648 0.001357 3.722774 0.0 -0.030785 -0.00046 3.990887 -0.001 -0.027942 0.000619 4.0114 0.0 -0.001731 -0.033108 -0.001227 3.977798 -0.002
78
+ C C34 1 0.76366206 0.70718054 0.03950993 1 -0.003636 0.001361 3.722972 0.0 -0.030724 -0.00046 3.991087 -0.001 -0.02788 0.000619 4.011599 0.0 -0.001705 -0.033048 -0.001227 3.977994 -0.002
79
+ C C35 1 0.95614787 0.52396607 0.78134697 1 -0.037431 -0.000832 3.633572 -0.001 -0.104413 -0.000621 3.884324 -0.001 -0.099649 -0.000449 3.894452 -0.001 -0.043902 -0.107272 -0.000809 3.876582 -0.001
80
+ C C36 1 0.04385510 0.47603197 0.21865611 1 -0.037437 -0.000823 3.63358 -0.001 -0.104289 -0.000621 3.884174 -0.001 -0.09952 -0.000449 3.89429 -0.001 -0.043884 -0.10715 -0.000809 3.876434 -0.001
81
+ C C37 1 0.97928699 0.51127667 0.63575832 1 0.068753 -0.000309 3.743452 0.0 0.089156 1e-06 3.98018 0.0 0.088171 3.4e-05 4.004522 0.0 -0.012113 0.08916 -3.1e-05 3.963777 0.0
82
+ C C38 1 0.02071789 0.48872361 0.36423914 1 0.068672 -0.000308 3.743784 0.0 0.089059 1e-06 3.980455 0.0 0.088073 3.4e-05 4.004788 0.0 -0.012141 0.089063 -3.1e-05 3.964054 0.0
83
+ C C39 1 0.01952910 0.63682160 0.56487239 1 -0.106417 -1.2e-05 3.746352 0.0 -0.124867 -5.9e-05 3.992368 0.0 -0.127482 -3.3e-05 4.01479 0.0 -0.090566 -0.12256 -7.2e-05 3.977599 0.0
84
+ C C40 1 0.98048404 0.36318085 0.43512975 1 -0.106415 -3.1e-05 3.746374 0.0 -0.124882 -5.9e-05 3.992358 0.0 -0.127478 -3.3e-05 4.014792 0.0 -0.090597 -0.122577 -7.2e-05 3.977593 0.0
85
+ C C41 1 0.96059628 0.37459573 0.56967109 1 -0.11244 -0.000163 3.755663 0.0 -0.131076 -2.2e-05 3.999774 0.0 -0.133978 -5e-06 4.023213 0.0 -0.095352 -0.129023 -4.6e-05 3.984764 0.0
86
+ C C42 1 0.03941289 0.62540126 0.43032818 1 -0.112441 -0.000166 3.755748 0.0 -0.131079 -2.2e-05 3.999834 0.0 -0.13398 -4e-06 4.023278 0.0 -0.095347 -0.129029 -4.6e-05 3.984827 0.0
87
+ C C43 1 0.70221009 0.89016870 0.74944386 1 0.173056 0.009659 3.607263 0.005 0.116638 0.002746 3.873575 0.001 0.132574 0.004202 3.886 0.002 0.143788 0.107493 0.001676 3.863833 0.0
88
+ C C44 1 0.29778902 0.10982934 0.25055746 1 0.173071 0.009667 3.607213 0.005 0.116653 0.002747 3.873537 0.001 0.13259 0.004202 3.88596 0.002 0.143813 0.107502 0.001676 3.863804 0.0
89
+ C C45 1 0.81269741 0.95647292 0.56984938 1 -0.076528 -0.003694 3.664282 -0.004 -0.114441 -0.001949 3.917644 -0.002 -0.11306 -0.001669 3.936517 -0.002 -0.001357 -0.115163 -0.002206 3.906026 -0.002
90
+ C C46 1 0.18729401 0.04352514 0.43014640 1 -0.076642 -0.003643 3.664512 -0.004 -0.114583 -0.00195 3.91791 -0.002 -0.113205 -0.001667 3.936783 -0.002 -0.001439 -0.115297 -0.002206 3.906288 -0.002
91
+ C C47 1 0.94072323 0.00010500 0.69060513 1 -0.01844 0.00184 3.756759 0.0 -0.049258 0.000214 4.030426 0.0 -0.045946 0.001254 4.050063 0.001 -0.012195 -0.051398 -0.000626 4.018713 -0.001
92
+ C C48 1 0.05927287 0.99989632 0.30939463 1 -0.018343 0.001764 3.756773 0.0 -0.049153 0.000214 4.030441 0.0 -0.045839 0.001251 4.050073 0.001 -0.012178 -0.051293 -0.000626 4.018729 -0.001
93
+ C C49 1 0.49681302 0.80948531 0.51719484 1 -0.049762 -0.00102 3.636826 -0.001 -0.115257 -0.000793 3.886449 -0.001 -0.110462 -0.000593 3.895912 -0.001 -0.046654 -0.117135 -0.000974 3.877122 -0.001
94
+ C C50 1 0.50317705 0.19051269 0.48280770 1 -0.0498 -0.001023 3.636987 -0.001 -0.115144 -0.000793 3.886404 -0.001 -0.110354 -0.000592 3.895883 -0.001 -0.046601 -0.117026 -0.000974 3.877082 -0.001
95
+ C C51 1 0.49442728 0.64845162 0.50545140 1 0.064242 -0.00021 3.760364 0.0 0.082687 5e-06 3.999191 0.0 0.081367 4.5e-05 4.02428 0.0 -0.016673 0.083359 -1.4e-05 3.981705 0.0
96
+ C C52 1 0.50556150 0.35154638 0.49455089 1 0.064204 -0.000246 3.760507 0.0 0.082641 3e-06 3.9993 0.0 0.081321 4.8e-05 4.024389 0.0 -0.016681 0.083315 -1.5e-05 3.981817 0.0
97
+ C C53 1 0.44594923 0.55850296 0.60742881 1 -0.111068 -4.6e-05 3.752583 0.0 -0.131305 -2.4e-05 4.001899 0.0 -0.134151 -7e-06 4.024985 0.0 -0.09315 -0.129477 -6.7e-05 3.986471 0.0
98
+ C C54 1 0.55403367 0.44149721 0.39257334 1 -0.111109 -1.6e-05 3.752732 0.0 -0.131313 -2.2e-05 4.002022 0.0 -0.134156 -1e-05 4.025102 0.0 -0.093158 -0.129491 -6.7e-05 3.986605 0.0
99
+ C C55 1 0.54858661 0.58912359 0.39791255 1 -0.116484 -0.00014 3.763135 0.0 -0.134239 -6.5e-05 4.009264 0.0 -0.136622 -3.8e-05 4.03112 0.0 -0.092307 -0.132509 -7.9e-05 3.99478 0.0
100
+ C C56 1 0.45140813 0.41087766 0.60209497 1 -0.116442 -0.00011 3.763047 0.0 -0.134222 -6.5e-05 4.009184 0.0 -0.136607 -4e-05 4.031043 0.0 -0.092313 -0.132492 -7.9e-05 3.994696 0.0
101
+ N N57 1 0.07077318 0.20981974 0.95678658 1 -0.343024 -0.077142 3.344188 -0.103 -0.304714 -0.054222 3.659142 -0.076 -0.334269 -0.044247 3.68126 -0.066 -0.372515 -0.286096 -0.060762 3.644768 -0.081
102
+ N N58 1 0.92922959 0.79017729 0.04320641 1 -0.343074 -0.077141 3.344306 -0.103 -0.304773 -0.054222 3.65926 -0.076 -0.33433 -0.044246 3.681381 -0.066 -0.372536 -0.286153 -0.060761 3.64489 -0.081
103
+ N N59 1 0.03814575 0.41980625 0.86816418 1 -0.064003 -0.000537 3.591489 -0.002 0.027954 -0.000703 3.81353 -0.001 0.013396 -0.000271 3.839616 -0.001 -0.245608 0.037731 -0.001016 3.794332 -0.002
104
+ N N60 1 0.96185780 0.58019399 0.13183703 1 -0.063835 -0.000535 3.591267 -0.002 0.028084 -0.000703 3.81327 -0.001 0.013524 -0.000271 3.839356 -0.001 -0.245614 0.037864 -0.001016 3.794072 -0.002
105
+ N N61 1 0.86999494 0.95716485 0.80120047 1 -0.342723 -0.078268 3.338566 -0.104 -0.301858 -0.054345 3.649844 -0.076 -0.331935 -0.044311 3.671505 -0.066 -0.375925 -0.283084 -0.06083 3.635799 -0.081
106
+ N N62 1 0.13000290 0.04283321 0.19879859 1 -0.342721 -0.078256 3.338379 -0.104 -0.301866 -0.054344 3.64967 -0.076 -0.331942 -0.04431 3.67133 -0.066 -0.375904 -0.283093 -0.060826 3.635635 -0.081
107
+ N N63 1 0.66329492 0.88824520 0.60928805 1 -0.050664 -0.001851 3.562887 -0.003 0.043215 -0.001375 3.777989 -0.002 0.027985 -0.000882 3.804047 -0.002 -0.240636 0.053338 -0.001743 3.757821 -0.003
108
+ N N64 1 0.33669859 0.11175611 0.39071220 1 -0.050658 -0.001864 3.563013 -0.003 0.04322 -0.001374 3.778076 -0.002 0.027987 -0.000882 3.804133 -0.002 -0.240649 0.053345 -0.001742 3.757912 -0.003
109
+ N N65 1 0.67036534 0.10042985 0.13634859 1 0.706547 0.000666 4.145203 0.001 0.743893 0.000676 4.4389 0.001 0.77216 0.000522 4.443656 0.0 0.09476 0.739625 0.000811 4.413043 0.001
110
+ N N66 1 0.32963348 0.89957696 0.86364877 1 0.70664 0.000675 4.145004 0.001 0.743892 0.00068 4.438839 0.001 0.772161 0.000516 4.443592 0.0 0.094811 0.739655 0.000811 4.412912 0.001
111
+ O O67 1 0.71540234 0.04893920 0.03584153 1 -0.492008 0.001337 1.792315 0.0 -0.494492 0.001409 2.035822 0.0 -0.510059 0.001498 2.0263 0.0 -0.208178 -0.488923 0.001235 2.036662 0.0
112
+ O O68 1 0.28460447 0.95106870 0.96415942 1 -0.491973 0.001362 1.792268 0.0 -0.494499 0.001404 2.035887 0.0 -0.510069 0.001516 2.026367 0.0 -0.208185 -0.488938 0.001235 2.036707 0.0
113
+ O O69 1 0.63329072 0.22672658 0.13072504 1 -0.511044 7.8e-05 1.73737 0.0 -0.50046 0.000158 1.955146 0.0 -0.5126 0.000211 1.946041 0.0 -0.218706 -0.496686 0.000199 1.955661 0.0
114
+ O O70 1 0.36671196 0.77328023 0.86927308 1 -0.511067 6e-05 1.737226 0.0 -0.500401 0.000159 1.955002 0.0 -0.512545 0.000201 1.9459 0.0 -0.218718 -0.496635 0.000199 1.955495 0.0
115
+ O O71 1 0.66150611 0.02786607 0.24230604 1 -0.500355 0.000155 1.730522 0.0 -0.497071 0.00024 1.950811 0.0 -0.508568 0.000333 1.942299 0.0 -0.215594 -0.493472 0.000375 1.950752 0.0
116
+ O O72 1 0.33848543 0.97213746 0.75768883 1 -0.500469 0.000131 1.73055 0.0 -0.497131 0.000241 1.95087 0.0 -0.508624 0.000323 1.942348 0.0 -0.215618 -0.493544 0.000375 1.9508 0.0
qmof_database/relaxed_structures/qmof-475ad16.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlAgH18C19SN3(O3F)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.26688249
5
+ _cell_length_b 12.19794533
6
+ _cell_length_c 13.42084864
7
+ _cell_angle_alpha 114.44003887
8
+ _cell_angle_beta 107.03411542
9
+ _cell_angle_gamma 93.69982457
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlAgH18C19SN3(O3F)3
12
+ _chemical_formula_sum 'Al2 Ag2 H36 C38 S2 N6 O18 F6'
13
+ _cell_volume 1429.33446688
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
+ Al Al0 1 0.43265702 0.66216426 0.76708512 1 0 1.676018 0 2.369283 0 0 1.517231 0 2.746927 0 0 1.557546 0 2.694663 0 0 0.394912 1.488612 0 2.783541 0
49
+ Al Al1 1 0.56734194 0.33784160 0.23292165 1 0 1.676061 0 2.369124 0 0 1.517252 0 2.746792 0 0 1.557566 0 2.694526 0 0 0.394916 1.488621 0 2.783385 0
50
+ Ag Ag2 1 0.07254589 0.95457339 0.36531649 1 0 0.686046 0 1.635347 0 0 0.570956 0 2.141023 0 0 0.586846 0 2.090742 0 0 0.55662 0.561114 0 2.175435 0
51
+ Ag Ag3 1 0.92744725 0.04540752 0.63468302 1 0 0.686015 0 1.635249 0 0 0.570922 0 2.14089 0 0 0.586834 0 2.090574 0 0 0.556259 0.560543 0 2.175572 0
52
+ H H4 1 0.97560633 0.63088053 0.51767887 1 0 0.137957 0 0.925318 0 0 0.159518 0 0.980163 0 0 0.161207 0 0.980986 0 0 0.105252 0.158362 0 0.979583 0
53
+ H H5 1 0.02438380 0.36911336 0.48231824 1 0 0.138006 0 0.925317 0 0 0.159566 0 0.980164 0 0 0.161255 0 0.980987 0 0 0.105254 0.158394 0 0.979599 0
54
+ H H6 1 0.98679801 0.77496468 0.63228576 1 0 0.134831 0 0.945388 0 0 0.153364 0 1.00944 0 0 0.155813 0 1.008671 0 0 0.103845 0.151653 0 1.010046 0
55
+ H H7 1 0.01319824 0.22502926 0.36771279 1 0 0.134831 0 0.945369 0 0 0.15335 0 1.009438 0 0 0.155799 0 1.008669 0 0 0.103815 0.151603 0 1.010054 0
56
+ H H8 1 0.98878663 0.64136503 0.65787244 1 0 0.142885 0 0.924132 0 0 0.163031 0 0.97684 0 0 0.165718 0 0.97567 0 0 0.106298 0.161067 0 0.977851 0
57
+ H H9 1 0.01120170 0.35862978 0.34212313 1 0 0.142956 0 0.924108 0 0 0.1631 0 0.976806 0 0 0.165787 0 0.975637 0 0 0.106318 0.161126 0 0.977824 0
58
+ H H10 1 0.57548180 0.92333454 0.65574394 1 0 0.156153 0 0.922576 0 0 0.174902 0 0.977583 0 0 0.178035 0 0.975846 0 0 0.105234 0.172727 0 0.97885 0
59
+ H H11 1 0.42451183 0.07665667 0.34424997 1 0 0.156129 0 0.922547 0 0 0.174857 0 0.977583 0 0 0.17799 0 0.975844 0 0 0.105184 0.172659 0 0.978874 0
60
+ H H12 1 0.41368309 0.96329889 0.60328294 1 0 0.156533 0 0.927744 0 0 0.178034 0 0.980563 0 0 0.180449 0 0.980107 0 0 0.107719 0.176284 0 0.98102 0
61
+ H H13 1 0.58631678 0.03669703 0.39671052 1 0 0.156571 0 0.927613 0 0 0.178036 0 0.980464 0 0 0.18045 0 0.980009 0 0 0.107729 0.176285 0 0.980923 0
62
+ H H14 1 0.45053727 0.82611678 0.51163477 1 0 0.162658 0 0.935351 0 0 0.182304 0 0.993864 0 0 0.18474 0 0.993301 0 0 0.109532 0.180514 0 0.9943 0
63
+ H H15 1 0.54946384 0.17388392 0.48835187 1 0 0.162763 0 0.935261 0 0 0.182389 0 0.993771 0 0 0.184826 0 0.993207 0 0 0.109584 0.180604 0 0.994204 0
64
+ H H16 1 0.32136771 0.40609188 0.89092596 1 0 0.149995 0 0.939702 0 0 0.161726 0 1.005881 0 0 0.165124 0 1.003476 0 0 0.097302 0.159311 0 1.007638 0
65
+ H H17 1 0.67863842 0.59390950 0.10907775 1 0 0.15003 0 0.939728 0 0 0.161765 0 1.005895 0 0 0.165162 0 1.003491 0 0 0.097321 0.159345 0 1.007658 0
66
+ H H18 1 0.37756669 0.28116031 0.79464609 1 0 0.158401 0 0.953995 0 0 0.17665 0 1.01496 0 0 0.179143 0 1.014414 0 0 0.10578 0.174888 0 1.015369 0
67
+ H H19 1 0.62243437 0.71884107 0.20535422 1 0 0.158411 0 0.953967 0 0 0.176656 0 1.014939 0 0 0.179147 0 1.014394 0 0 0.105756 0.174863 0 1.015362 0
68
+ H H20 1 0.20004545 0.29047045 0.75208453 1 0 0.138814 0 0.937055 0 0 0.15912 0 0.996495 0 0 0.161269 0 0.996027 0 0 0.102321 0.157638 0 0.99694 0
69
+ H H21 1 0.79995920 0.70953360 0.24792360 1 0 0.138876 0 0.937056 0 0 0.159206 0 0.996451 0 0 0.161357 0 0.995978 0 0 0.102349 0.157688 0 0.996914 0
70
+ H H22 1 0.26652696 0.41473656 0.39134047 1 0 0.146414 0 0.913401 0 0 0.168869 0 0.96692 0 0 0.171462 0 0.965568 0 0 0.110615 0.167027 0 0.967945 0
71
+ H H23 1 0.73347355 0.58527125 0.60866219 1 0 0.14643 0 0.913329 0 0 0.168891 0 0.966855 0 0 0.171486 0 0.965495 0 0 0.110637 0.167051 0 0.967878 0
72
+ H H24 1 0.27555380 0.26700312 0.38934958 1 0 0.131655 0 0.947898 0 0 0.153674 0 1.002624 0 0 0.155482 0 1.002497 0 0 0.101322 0.152345 0 1.00284 0
73
+ H H25 1 0.72444584 0.73300553 0.61065694 1 0 0.131658 0 0.947989 0 0 0.153705 0 1.002663 0 0 0.155511 0 1.002539 0 0 0.101331 0.152382 0 1.002885 0
74
+ H H26 1 0.42801772 0.37319817 0.42168464 1 0 0.1684 0 0.946227 0 0 0.184755 0 1.005381 0 0 0.188701 0 1.003219 0 0 0.115175 0.181906 0 1.007074 0
75
+ H H27 1 0.57198133 0.62681233 0.57832171 1 0 0.168532 0 0.946109 0 0 0.184852 0 1.005291 0 0 0.188791 0 1.003136 0 0 0.1152 0.182009 0 1.006987 0
76
+ H H28 1 0.85851356 0.61255937 0.84191832 1 0 0.152289 0 0.917386 0 0 0.172711 0 0.970888 0 0 0.175906 0 0.968702 0 0 0.10877 0.170352 0 0.972688 0
77
+ H H29 1 0.14148162 0.38745130 0.15807601 1 0 0.15228 0 0.917405 0 0 0.172703 0 0.970916 0 0 0.175899 0 0.968732 0 0 0.108741 0.170335 0 0.972725 0
78
+ H H30 1 0.89584029 0.65416379 0.99300053 1 0 0.149763 0 0.935018 0 0 0.166705 0 0.997914 0 0 0.169433 0 0.996369 0 0 0.103561 0.164712 0 0.999142 0
79
+ H H31 1 0.10416356 0.34584048 0.00699557 1 0 0.149756 0 0.935113 0 0 0.166684 0 0.998029 0 0 0.169408 0 0.996492 0 0 0.103551 0.164685 0 0.999268 0
80
+ H H32 1 0.93959633 0.76805924 0.95319015 1 0 0.145632 0 0.912288 0 0 0.1701 0 0.961411 0 0 0.172102 0 0.961218 0 0 0.110574 0.168621 0 0.961854 0
81
+ H H33 1 0.06039551 0.23195042 0.04680675 1 0 0.145688 0 0.912114 0 0 0.170147 0 0.961266 0 0 0.172147 0 0.961073 0 0 0.11061 0.168666 0 0.961717 0
82
+ H H34 1 0.45898401 0.97044381 0.09214320 1 0 0.152869 0 0.911632 0 0 0.174311 0 0.962125 0 0 0.177317 0 0.960659 0 0 0.108928 0.172162 0 0.963309 0
83
+ H H35 1 0.54102735 0.02955846 0.90786580 1 0 0.152824 0 0.911588 0 0 0.174229 0 0.962123 0 0 0.177247 0 0.960643 0 0 0.108879 0.172068 0 0.963331 0
84
+ H H36 1 0.64180099 0.99980831 0.17446111 1 0 0.125864 0 0.958077 0 0 0.14429 0 1.019252 0 0 0.145671 0 1.02045 0 0 0.096489 0.14342 0 1.018386 0
85
+ H H37 1 0.35820644 0.00019933 0.82555501 1 0 0.125895 0 0.958081 0 0 0.144349 0 1.019199 0 0 0.145729 0 1.020398 0 0 0.09652 0.143444 0 1.018352 0
86
+ H H38 1 0.52064286 0.88298058 0.16680277 1 0 0.165142 0 0.946671 0 0 0.183582 0 1.007571 0 0 0.186652 0 1.006247 0 0 0.11046 0.181229 0 1.008712 0
87
+ H H39 1 0.47935974 0.11702800 0.83320962 1 0 0.165181 0 0.946552 0 0 0.183568 0 1.007507 0 0 0.186644 0 1.00618 0 0 0.110469 0.181206 0 1.008642 0
88
+ C C40 1 0.02315055 0.68813897 0.61292143 1 0 -0.417203 0 3.671658 0 0 -0.493986 0 3.902126 0 0 -0.500873 0 3.906852 0 0 -0.235321 -0.489019 0 3.898597 0
89
+ C C41 1 0.97684879 0.31185502 0.38707637 1 0 -0.417342 0 3.671462 0 0 -0.494145 0 3.901932 0 0 -0.501021 0 3.906629 0 0 -0.23542 -0.489171 0 3.898438 0
90
+ C C42 1 0.17892727 0.71144020 0.65037407 1 0 0.539417 0 3.686238 0 0 0.516577 0 3.956612 0 0 0.544179 0 3.958144 0 0 0.169657 0.49828 0 3.954773 0
91
+ C C43 1 0.82106412 0.28855464 0.34962222 1 0 0.539367 0 3.686181 0 0 0.516583 0 3.956465 0 0 0.544182 0 3.958 0 0 0.169701 0.49828 0 3.954641 0
92
+ C C44 1 0.24944733 0.77762219 0.60840476 1 0 -0.356937 0 3.808553 0 0 -0.344597 0 4.061195 0 0 -0.368489 0 4.081799 0 0 -0.043822 -0.328775 0 4.047322 0
93
+ C C45 1 0.75055830 0.22236817 0.39159310 1 0 -0.356931 0 3.808438 0 0 -0.344578 0 4.061089 0 0 -0.368456 0 4.081674 0 0 -0.043835 -0.328755 0 4.047271 0
94
+ C C46 1 0.39832198 0.81284194 0.64731392 1 0 0.565203 0 3.667358 0 0 0.536374 0 3.946573 0 0 0.564645 0 3.94716 0 0 0.179387 0.517305 0 3.945734 0
95
+ C C47 1 0.60168025 0.18715575 0.35268599 1 0 0.565266 0 3.666979 0 0 0.536347 0 3.946322 0 0 0.564616 0 3.946905 0 0 0.179358 0.517257 0 3.945532 0
96
+ C C48 1 0.46441168 0.88679893 0.60358466 1 0 -0.437486 0 3.631324 0 0 -0.512187 0 3.85683 0 0 -0.520111 0 3.861063 0 0 -0.239708 -0.506457 0 3.853817 0
97
+ C C49 1 0.53558738 0.11319790 0.39640896 1 0 -0.437631 0 3.631203 0 0 -0.512231 0 3.856765 0 0 -0.520154 0 3.860996 0 0 -0.239754 -0.5065 0 3.853787 0
98
+ C C50 1 0.16706314 0.81573520 0.52963654 1 0 0.360187 0 3.817604 0 0 0.344052 0 4.081609 0 0 0.358414 0 4.104127 0 0 0.19852 0.334163 0 4.066832 0
99
+ C C51 1 0.83293867 0.18424314 0.47035728 1 0 0.36024 0 3.818362 0 0 0.344094 0 4.082363 0 0 0.358444 0 4.104878 0 0 0.198517 0.334122 0 4.067652 0
100
+ C C52 1 0.30709856 0.34603877 0.79976240 1 0 -0.439766 0 3.655744 0 0 -0.517014 0 3.887981 0 0 -0.524573 0 3.89167 0 0 -0.244201 -0.511532 0 3.885258 0
101
+ C C53 1 0.69290560 0.65396267 0.20023641 1 0 -0.439847 0 3.65569 0 0 -0.517112 0 3.887941 0 0 -0.524666 0 3.891631 0 0 -0.24429 -0.51165 0 3.88527 0
102
+ C C54 1 0.34015306 0.42129920 0.74323669 1 0 0.57765 0 3.640915 0 0 0.551282 0 3.913082 0 0 0.579983 0 3.912596 0 0 0.184293 0.532026 0 3.912938 0
103
+ C C55 1 0.65983804 0.57869848 0.25675615 1 0 0.577719 0 3.640907 0 0 0.551332 0 3.913108 0 0 0.580027 0 3.912641 0 0 0.18427 0.532019 0 3.912999 0
104
+ C C56 1 0.31842996 0.36241980 0.62067705 1 0 -0.3523 0 3.803433 0 0 -0.338663 0 4.05468 0 0 -0.362715 0 4.075431 0 0 -0.039972 -0.322674 0 4.040583 0
105
+ C C57 1 0.68155503 0.63758240 0.37931761 1 0 -0.352333 0 3.803195 0 0 -0.338709 0 4.0545 0 0 -0.362767 0 4.075266 0 0 -0.039884 -0.322674 0 4.040444 0
106
+ C C58 1 0.35102099 0.42697840 0.56082111 1 0 0.550192 0 3.679605 0 0 0.52488 0 3.950462 0 0 0.552492 0 3.952732 0 0 0.173227 0.506307 0 3.94834 0
107
+ C C59 1 0.64896883 0.57302287 0.43917729 1 0 0.550337 0 3.67982 0 0 0.524989 0 3.950738 0 0 0.552596 0 3.953011 0 0 0.173249 0.506417 0 3.948632 0
108
+ C C60 1 0.32695052 0.36440031 0.43319116 1 0 -0.421518 0 3.645922 0 0 -0.501882 0 3.882244 0 0 -0.508536 0 3.884998 0 0 -0.23775 -0.49708 0 3.880253 0
109
+ C C61 1 0.67304921 0.63560843 0.56681020 1 0 -0.421801 0 3.645887 0 0 -0.502159 0 3.882264 0 0 -0.508806 0 3.885019 0 0 -0.237835 -0.49734 0 3.880277 0
110
+ C C62 1 0.26265824 0.23478633 0.55522035 1 0 0.365459 0 3.822207 0 0 0.346355 0 4.087086 0 0 0.360679 0 4.110517 0 0 0.205163 0.336561 0 4.071479 0
111
+ C C63 1 0.73734346 0.76521324 0.44477717 1 0 0.365454 0 3.822218 0 0 0.346358 0 4.087112 0 0 0.360685 0 4.110542 0 0 0.205098 0.336475 0 4.071591 0
112
+ C C64 1 0.86148749 0.68527084 0.92537936 1 0 -0.427329 0 3.666281 0 0 -0.509647 0 3.902693 0 0 -0.515725 0 3.905072 0 0 -0.235993 -0.505269 0 3.901181 0
113
+ C C65 1 0.13851395 0.31473617 0.07461724 1 0 -0.427335 0 3.666327 0 0 -0.509625 0 3.902862 0 0 -0.515705 0 3.905242 0 0 -0.236 -0.505242 0 3.901375 0
114
+ C C66 1 0.71996197 0.71388535 0.91417954 1 0 0.558676 0 3.667831 0 0 0.53254 0 3.943372 0 0 0.560544 0 3.944475 0 0 0.179104 0.513657 0 3.941916 0
115
+ C C67 1 0.28003636 0.28612159 0.08581855 1 0 0.558693 0 3.667867 0 0 0.532458 0 3.943535 0 0 0.560464 0 3.94464 0 0 0.179196 0.513579 0 3.942129 0
116
+ C C68 1 0.69675928 0.80396375 0.01362284 1 0 -0.363136 0 3.81431 0 0 -0.350697 0 4.066116 0 0 -0.375236 0 4.087196 0 0 -0.045322 -0.33454 0 4.051575 0
117
+ C C69 1 0.30324861 0.19604506 0.98638044 1 0 -0.362958 0 3.814245 0 0 -0.350463 0 4.066053 0 0 -0.375002 0 4.087134 0 0 -0.045222 -0.334248 0 4.051566 0
118
+ C C70 1 0.56408319 0.83530791 0.01007244 1 0 0.558918 0 3.679098 0 0 0.532885 0 3.953034 0 0 0.56112 0 3.953726 0 0 0.177935 0.513919 0 3.951819 0
119
+ C C71 1 0.43592146 0.16469158 0.98993170 1 0 0.558759 0 3.679526 0 0 0.532709 0 3.953481 0 0 0.56094 0 3.954182 0 0 0.177838 0.513712 0 3.952307 0
120
+ C C72 1 0.54636644 0.92874691 0.11694776 1 0 -0.425999 0 3.643509 0 0 -0.503857 0 3.877707 0 0 -0.510936 0 3.880752 0 0 -0.240955 -0.498735 0 3.875583 0
121
+ C C73 1 0.45363998 0.07125619 0.88306340 1 0 -0.426008 0 3.643571 0 0 -0.503769 0 3.87772 0 0 -0.510863 0 3.880751 0 0 -0.24098 -0.498648 0 3.875636 0
122
+ C C74 1 0.80973776 0.86369195 0.12023580 1 0 0.360724 0 3.837975 0 0 0.34531 0 4.096709 0 0 0.359548 0 4.120723 0 0 0.200717 0.335461 0 4.080815 0
123
+ C C75 1 0.19026348 0.13630119 0.87975839 1 0 0.360649 0 3.837868 0 0 0.345227 0 4.096607 0 0 0.359467 0 4.120621 0 0 0.200658 0.335286 0 4.080826 0
124
+ C C76 1 0.25612121 0.64852109 0.10286389 1 0 0.583371 0 3.669236 0 0 0.516336 0 4.036482 0 0 0.543621 0 4.010385 0 0 0.283286 0.496624 0 4.05564 0
125
+ C C77 1 0.74388297 0.35147196 0.89713765 1 0 0.583068 0 3.669673 0 0 0.516213 0 4.03671 0 0 0.543447 0 4.010706 0 0 0.283243 0.496465 0 4.055872 0
126
+ S S78 1 0.32352677 0.76694270 0.25962339 1 0 1.130382 0 5.856778 0 0 1.031372 0 6.396564 0 0 1.074728 0 6.377665 0 0 0.480818 1.001565 0 6.408674 0
127
+ S S79 1 0.67647428 0.23305410 0.74037365 1 0 1.130573 0 5.856906 0 0 1.031512 0 6.396712 0 0 1.074879 0 6.377824 0 0 0.480846 1.001717 0 6.40884 0
128
+ N N80 1 0.09557595 0.84668004 0.46505993 1 0 -0.468488 0 2.90893 0 0 -0.431477 0 3.219918 0 0 -0.445722 0 3.222386 0 0 -0.353441 -0.422297 0 3.218709 0
129
+ N N81 1 0.90441764 0.15331041 0.53492474 1 0 -0.468406 0 2.909576 0 0 -0.431391 0 3.220513 0 0 -0.445634 0 3.222988 0 0 -0.353444 -0.422181 0 3.219373 0
130
+ N N82 1 0.21418638 0.12980447 0.49580527 1 0 -0.460194 0 2.914961 0 0 -0.415719 0 3.222655 0 0 -0.431135 0 3.226046 0 0 -0.352344 -0.405674 0 3.220652 0
131
+ N N83 1 0.78580601 0.87019035 0.50419273 1 0 -0.460209 0 2.91511 0 0 -0.415735 0 3.222827 0 0 -0.431152 0 3.226212 0 0 -0.352344 -0.405581 0 3.22091 0
132
+ N N84 1 0.90351220 0.91313659 0.20895216 1 0 -0.470498 0 2.968633 0 0 -0.425403 0 3.281253 0 0 -0.439982 0 3.283386 0 0 -0.363914 -0.416198 0 3.280258 0
133
+ N N85 1 0.09648616 0.08686198 0.79104719 1 0 -0.470506 0 2.968816 0 0 -0.425407 0 3.281453 0 0 -0.439988 0 3.283584 0 0 -0.363926 -0.416112 0 3.280569 0
134
+ O O86 1 0.24218231 0.67049210 0.72031791 1 0 -0.588308 0 2.107679 0 0 -0.530136 0 2.335181 0 0 -0.552385 0 2.325071 0 0 -0.222408 -0.514838 0 2.341876 0
135
+ O O87 1 0.75781739 0.32950750 0.27967693 1 0 -0.588325 0 2.107677 0 0 -0.53015 0 2.335142 0 0 -0.552402 0 2.325033 0 0 -0.222467 -0.5149 0 2.34188 0
136
+ O O88 1 0.47760936 0.78190970 0.71982778 1 0 -0.612222 0 2.126649 0 0 -0.550964 0 2.361229 0 0 -0.574861 0 2.353114 0 0 -0.224443 -0.534614 0 2.366651 0
137
+ O O89 1 0.52238060 0.21810152 0.28018344 1 0 -0.612307 0 2.126204 0 0 -0.550996 0 2.360826 0 0 -0.574906 0 2.352725 0 0 -0.224449 -0.534686 0 2.366273 0
138
+ O O90 1 0.38754857 0.53670312 0.80674935 1 0 -0.586273 0 2.098637 0 0 -0.528014 0 2.330245 0 0 -0.550469 0 2.319507 0 0 -0.21509 -0.51273 0 2.337445 0
139
+ O O91 1 0.61245641 0.46329741 0.19324930 1 0 -0.58635 0 2.098807 0 0 -0.528051 0 2.330402 0 0 -0.550513 0 2.319678 0 0 -0.214939 -0.512547 0 2.337498 0
140
+ O O92 1 0.40309509 0.54275284 0.61350134 1 0 -0.619866 0 2.168387 0 0 -0.553516 0 2.398276 0 0 -0.57877 0 2.391624 0 0 -0.225131 -0.536154 0 2.402643 0
141
+ O O93 1 0.59690810 0.45725391 0.38651048 1 0 -0.61982 0 2.16859 0 0 -0.553483 0 2.398556 0 0 -0.578716 0 2.391891 0 0 -0.225163 -0.536156 0 2.402943 0
142
+ O O94 1 0.62343300 0.65589829 0.81467535 1 0 -0.58038 0 2.114499 0 0 -0.519693 0 2.345573 0 0 -0.542443 0 2.336306 0 0 -0.212041 -0.504168 0 2.35176 0
143
+ O O95 1 0.37656628 0.34410859 0.18532666 1 0 -0.580498 0 2.114465 0 0 -0.51975 0 2.345583 0 0 -0.542494 0 2.336298 0 0 -0.212297 -0.504419 0 2.351864 0
144
+ O O96 1 0.45661186 0.78435646 0.91720709 1 0 -0.591926 0 2.124983 0 0 -0.532668 0 2.357749 0 0 -0.555334 0 2.347602 0 0 -0.218021 -0.517191 0 2.364598 0
145
+ O O97 1 0.54339148 0.21564204 0.08280008 1 0 -0.591823 0 2.124899 0 0 -0.532601 0 2.357703 0 0 -0.555265 0 2.347563 0 0 -0.218052 -0.517168 0 2.364573 0
146
+ O O98 1 0.30152487 0.69736067 0.32112467 1 0 -0.607081 0 1.940348 0 0 -0.577154 0 2.172429 0 0 -0.595588 0 2.161513 0 0 -0.353152 -0.564024 0 2.179463 0
147
+ O O99 1 0.69847776 0.30263884 0.67887751 1 0 -0.607084 0 1.940337 0 0 -0.577152 0 2.172448 0 0 -0.595588 0 2.161529 0 0 -0.353144 -0.564025 0 2.179481 0
148
+ O O100 1 0.46942508 0.80995805 0.27939019 1 0 -0.627216 0 2.0167 0 0 -0.58704 0 2.262705 0 0 -0.607861 0 2.253457 0 0 -0.338717 -0.572067 0 2.268453 0
149
+ O O101 1 0.53057474 0.19002416 0.72059348 1 0 -0.627252 0 2.016716 0 0 -0.587072 0 2.262735 0 0 -0.607899 0 2.253487 0 0 -0.338815 -0.572221 0 2.268529 0
150
+ O O102 1 0.23697975 0.85770148 0.25917185 1 0 -0.641255 0 2.035582 0 0 -0.59953 0 2.306021 0 0 -0.618131 0 2.288629 0 0 -0.357492 -0.58626 0 2.317564 0
151
+ O O103 1 0.76302310 0.14229894 0.74083074 1 0 -0.641311 0 2.035668 0 0 -0.599583 0 2.306122 0 0 -0.618191 0 2.28873 0 0 -0.357533 -0.586305 0 2.317683 0
152
+ F F104 1 0.26371762 0.69871299 0.03075449 1 0 -0.217771 0 1.170917 0 0 -0.183506 0 1.33403 0 0 -0.192165 0 1.31818 0 0 -0.098495 -0.177267 0 1.345507 0
153
+ F F105 1 0.73629603 0.30129024 0.96925392 1 0 -0.21765 0 1.171118 0 0 -0.183449 0 1.334186 0 0 -0.192092 0 1.318356 0 0 -0.098458 -0.177215 0 1.345659 0
154
+ F F106 1 0.33187968 0.55839265 0.08514010 1 0 -0.243082 0 1.189867 0 0 -0.19015 0 1.344366 0 0 -0.200296 0 1.329571 0 0 -0.096061 -0.182665 0 1.354675 0
155
+ F F107 1 0.66813195 0.44160219 0.91486982 1 0 -0.243007 0 1.190014 0 0 -0.19008 0 1.344436 0 0 -0.200207 0 1.329659 0 0 -0.096047 -0.182618 0 1.354753 0
156
+ F F108 1 0.12072205 0.59260134 0.06858090 1 0 -0.232271 0 1.200763 0 0 -0.196288 0 1.371846 0 0 -0.206234 0 1.355618 0 0 -0.09851 -0.189017 0 1.383333 0
157
+ F F109 1 0.87928552 0.40738822 0.93141114 1 0 -0.232281 0 1.200796 0 0 -0.196367 0 1.371836 0 0 -0.206291 0 1.355624 0 0 -0.098613 -0.189105 0 1.383333 0
qmof_database/relaxed_structures/qmof-49ca3f7.cif ADDED
@@ -0,0 +1,168 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd7H32C56(Cl3O10)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.41386636
5
+ _cell_length_b 10.76095384
6
+ _cell_length_c 15.24275605
7
+ _cell_angle_alpha 85.86583202
8
+ _cell_angle_beta 74.35660896
9
+ _cell_angle_gamma 61.93920576
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd7H32C56(Cl3O10)2
12
+ _chemical_formula_sum 'Cd7 H32 C56 Cl6 O20'
13
+ _cell_volume 1448.50533518
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.49999978 0.50000001 0.99999953 1 0 1.19723 0 1.749084 0 0 1.037567 0 2.211756 0 0 1.08998 0 2.156265 0 0 0.701161 0.99937 0 2.251136 0
49
+ Cd Cd1 1 0.79832366 0.66506957 0.98380736 1 0 1.214079 0 1.710906 0 0 1.050306 0 2.172804 0 0 1.102983 0 2.117191 0 0 0.703386 1.011669 0 2.212043 0
50
+ Cd Cd2 1 0.20167697 0.33492931 0.01619240 1 0 1.214091 0 1.710906 0 0 1.050342 0 2.172779 0 0 1.103017 0 2.117166 0 0 0.703393 1.011705 0 2.212025 0
51
+ Cd Cd3 1 0.37088490 0.91455548 0.01244729 1 0 1.137003 0 1.820843 0 0 0.978713 0 2.284183 0 0 1.028806 0 2.233079 0 0 0.658649 0.942724 0 2.31967 0
52
+ Cd Cd4 1 0.62911419 0.08544447 0.98755204 1 0 1.137004 0 1.820833 0 0 0.978731 0 2.284167 0 0 1.028827 0 2.233063 0 0 0.658657 0.942744 0 2.319667 0
53
+ Cd Cd5 1 0.93549430 0.21336832 0.98320925 1 0 1.168314 0 1.731539 0 0 1.008019 0 2.187576 0 0 1.060297 0 2.135472 0 0 0.672307 0.96945 0 2.224662 0
54
+ Cd Cd6 1 0.06450580 0.78663162 0.01679121 1 0 1.168342 0 1.73147 0 0 1.008033 0 2.187521 0 0 1.060308 0 2.135421 0 0 0.672307 0.969459 0 2.224593 0
55
+ H H7 1 0.44970974 0.40324785 0.29876986 1 0 0.103976 0 0.949638 0 0 0.112504 0 1.012891 0 0 0.114946 0 1.012186 0 0 0.105123 0.110884 0 1.013282 0
56
+ H H8 1 0.55028883 0.59675315 0.70123083 1 0 0.103977 0 0.949641 0 0 0.112503 0 1.012899 0 0 0.11495 0 1.012181 0 0 0.105118 0.110884 0 1.01328 0
57
+ H H9 1 0.41447780 0.31387923 0.45484002 1 0 0.119552 0 0.954224 0 0 0.125297 0 1.019108 0 0 0.129475 0 1.016897 0 0 0.1054 0.122369 0 1.020765 0
58
+ H H10 1 0.58552176 0.68612177 0.54516049 1 0 0.119572 0 0.954215 0 0 0.125309 0 1.019111 0 0 0.129487 0 1.016901 0 0 0.105403 0.122381 0 1.020764 0
59
+ H H11 1 0.26872142 0.04388000 0.36276251 1 0 0.114905 0 0.948539 0 0 0.124472 0 1.009837 0 0 0.127565 0 1.009365 0 0 0.105336 0.122162 0 1.010604 0
60
+ H H12 1 0.73128073 0.95611783 0.63723768 1 0 0.114906 0 0.948547 0 0 0.124474 0 1.009845 0 0 0.127568 0 1.009372 0 0 0.105321 0.122165 0 1.010618 0
61
+ H H13 1 0.31358113 0.12721039 0.20595824 1 0 0.103349 0 0.979332 0 0 0.110461 0 1.044872 0 0 0.113303 0 1.04297 0 0 0.097186 0.108291 0 1.046479 0
62
+ H H14 1 0.68642102 0.87278744 0.79404194 1 0 0.103346 0 0.979334 0 0 0.110435 0 1.044897 0 0 0.113277 0 1.042993 0 0 0.097176 0.108265 0 1.046506 0
63
+ H H15 1 0.01415961 0.52861786 0.68302659 1 0 0.104827 0 0.940793 0 0 0.114408 0 1.00047 0 0 0.117282 0 0.999205 0 0 0.10614 0.112408 0 1.001426 0
64
+ H H16 1 0.98584102 0.47138103 0.31697317 1 0 0.104829 0 0.940811 0 0 0.114404 0 1.000481 0 0 0.117277 0 0.999219 0 0 0.106136 0.112402 0 1.001443 0
65
+ H H17 1 0.13721603 0.40281860 0.52853554 1 0 0.109228 0 0.96133 0 0 0.120946 0 1.017201 0 0 0.124156 0 1.016674 0 0 0.103193 0.118602 0 1.017914 0
66
+ H H18 1 0.86278207 0.59718134 0.47146463 1 0 0.109239 0 0.96133 0 0 0.12096 0 1.01719 0 0 0.124168 0 1.016666 0 0 0.103207 0.118618 0 1.017898 0
67
+ H H19 1 0.35680873 0.01076703 0.65112007 1 0 0.120219 0 0.948179 0 0 0.130039 0 1.006337 0 0 0.133084 0 1.006436 0 0 0.107517 0.127869 0 1.006549 0
68
+ H H20 1 0.64319037 0.98923291 0.34887991 1 0 0.120215 0 0.948185 0 0 0.130033 0 1.006343 0 0 0.13308 0 1.006442 0 0 0.107511 0.127864 0 1.006556 0
69
+ H H21 1 0.23592283 0.13824452 0.80486997 1 0 0.100045 0 0.975619 0 0 0.107948 0 1.041224 0 0 0.110669 0 1.039014 0 0 0.088955 0.105937 0 1.042889 0
70
+ H H22 1 0.76407580 0.86175437 0.19513081 1 0 0.099979 0 0.975717 0 0 0.107936 0 1.041262 0 0 0.110658 0 1.039053 0 0 0.088957 0.105926 0 1.042924 0
71
+ H H23 1 0.82623970 0.38038596 0.20521680 1 0 0.103201 0 0.972678 0 0 0.111453 0 1.036985 0 0 0.114002 0 1.035487 0 0 0.093732 0.109586 0 1.038276 0
72
+ H H24 1 0.17375880 0.61961715 0.79478248 1 0 0.103226 0 0.972691 0 0 0.111464 0 1.037011 0 0 0.114013 0 1.035512 0 0 0.093731 0.109597 0 1.038296 0
73
+ H H25 1 0.63826631 0.45419078 0.35833315 1 0 0.111555 0 0.961952 0 0 0.120025 0 1.025944 0 0 0.123231 0 1.025226 0 0 0.103877 0.117831 0 1.026459 0
74
+ H H26 1 0.36173126 0.54581022 0.64166641 1 0 0.111522 0 0.961952 0 0 0.120023 0 1.025915 0 0 0.123229 0 1.025196 0 0 0.103859 0.117828 0 1.026429 0
75
+ H H27 1 0.89601875 0.04968257 0.45523234 1 0 0.112064 0 0.944724 0 0 0.122273 0 1.004692 0 0 0.125752 0 1.003435 0 0 0.105467 0.119941 0 1.005515 0
76
+ H H28 1 0.10397882 0.95031843 0.54476722 1 0 0.112043 0 0.944726 0 0 0.122252 0 1.004698 0 0 0.125732 0 1.003442 0 0 0.105459 0.119919 0 1.005518 0
77
+ H H29 1 0.08587009 0.97902151 0.30338573 1 0 0.094102 0 0.987991 0 0 0.101943 0 1.053688 0 0 0.103902 0 1.053674 0 0 0.10091 0.100696 0 1.053407 0
78
+ H H30 1 0.91412994 0.02098055 0.69661398 1 0 0.094108 0 0.987981 0 0 0.101954 0 1.053672 0 0 0.103914 0 1.053656 0 0 0.100925 0.100707 0 1.053395 0
79
+ H H31 1 0.50842323 0.27798979 0.80229293 1 0 0.1014 0 0.96554 0 0 0.109042 0 1.031918 0 0 0.111497 0 1.030598 0 0 0.09293 0.106849 0 1.033603 0
80
+ H H32 1 0.49157534 0.72201120 0.19770776 1 0 0.10139 0 0.965571 0 0 0.109031 0 1.03195 0 0 0.111486 0 1.030629 0 0 0.092908 0.106839 0 1.033633 0
81
+ H H33 1 0.46997286 0.28359044 0.64718635 1 0 0.115386 0 0.950718 0 0 0.124261 0 1.012548 0 0 0.127007 0 1.012965 0 0 0.106202 0.122043 0 1.013095 0
82
+ H H34 1 0.53002578 0.71640844 0.35281443 1 0 0.115366 0 0.95079 0 0 0.124253 0 1.012603 0 0 0.126999 0 1.01302 0 0 0.106182 0.12201 0 1.013168 0
83
+ H H35 1 0.89197084 0.29184394 0.52934064 1 0 0.111342 0 0.951325 0 0 0.122153 0 1.008291 0 0 0.125487 0 1.007908 0 0 0.103657 0.119617 0 1.008867 0
84
+ H H36 1 0.10802826 0.70815601 0.47065934 1 0 0.111305 0 0.951365 0 0 0.122122 0 1.008324 0 0 0.125455 0 1.007942 0 0 0.103643 0.119592 0 1.008901 0
85
+ H H37 1 0.93246505 0.27818339 0.68418638 1 0 0.099032 0 0.977938 0 0 0.107054 0 1.042478 0 0 0.108808 0 1.043113 0 0 0.102427 0.105554 0 1.042811 0
86
+ H H38 1 0.06753405 0.72181655 0.31581360 1 0 0.099075 0 0.977922 0 0 0.107097 0 1.042459 0 0 0.108851 0 1.043093 0 0 0.102468 0.1056 0 1.042796 0
87
+ C C39 1 0.40734912 0.32189638 0.15015479 1 0 0.684629 0 3.859038 0 0 0.629072 0 4.151843 0 0 0.666186 0 4.142892 0 0 0.211236 0.60344 0 4.157351 0
88
+ C C40 1 0.59265197 0.67810356 0.84984548 1 0 0.684636 0 3.85896 0 0 0.629097 0 4.151738 0 0 0.66621 0 4.142788 0 0 0.211236 0.603461 0 4.15725 0
89
+ C C41 1 0.38094043 0.27281001 0.24337583 1 0 -0.096284 0 3.770791 0 0 -0.07425 0 4.005631 0 0 -0.086212 0 4.029996 0 0 -0.029892 -0.066371 0 3.989318 0
90
+ C C42 1 0.61906119 0.72718888 0.75662375 1 0 -0.096272 0 3.770824 0 0 -0.074236 0 4.005639 0 0 -0.086197 0 4.030007 0 0 -0.029869 -0.066343 0 3.989314 0
91
+ C C43 1 0.40883469 0.32559982 0.31380158 1 0 -0.028577 0 3.728387 0 0 -0.052486 0 3.973708 0 0 -0.049119 0 3.994213 0 0 -0.076762 -0.054807 0 3.960373 0
92
+ C C44 1 0.59116587 0.67440118 0.68619874 1 0 -0.028544 0 3.728419 0 0 -0.052447 0 3.973732 0 0 -0.04908 0 3.994242 0 0 -0.076744 -0.054773 0 3.960386 0
93
+ C C45 1 0.38791140 0.27691755 0.40084489 1 0 -0.202118 0 3.755203 0 0 -0.220033 0 4.010449 0 0 -0.227488 0 4.029569 0 0 -0.103477 -0.215081 0 3.997806 0
94
+ C C46 1 0.61208870 0.72308240 0.59915557 1 0 -0.202204 0 3.755202 0 0 -0.220126 0 4.010471 0 0 -0.227583 0 4.029592 0 0 -0.103524 -0.215176 0 3.997823 0
95
+ C C47 1 0.33477391 0.17719636 0.41744301 1 0 0.279358 0 3.796374 0 0 0.266696 0 4.061483 0 0 0.279262 0 4.076105 0 0 0.087866 0.258339 0 4.051056 0
96
+ C C48 1 0.66522717 0.82280358 0.58255660 1 0 0.279355 0 3.796459 0 0 0.266703 0 4.061564 0 0 0.279275 0 4.07618 0 0 0.087875 0.258353 0 4.051132 0
97
+ C C49 1 0.30708790 0.12332561 0.34803067 1 0 -0.184267 0 3.745428 0 0 -0.204941 0 3.99992 0 0 -0.21206 0 4.019925 0 0 -0.100879 -0.200373 0 3.98684 0
98
+ C C50 1 0.69291319 0.87667434 0.65197026 1 0 -0.184242 0 3.745437 0 0 -0.20492 0 3.999918 0 0 -0.21204 0 4.019922 0 0 -0.100835 -0.200357 0 3.986853 0
99
+ C C51 1 0.33181526 0.17035265 0.26095726 1 0 -0.022683 0 3.721718 0 0 -0.047261 0 3.96893 0 0 -0.044392 0 3.989201 0 0 -0.081443 -0.049003 0 3.955386 0
100
+ C C52 1 0.66818636 0.82964624 0.73904297 1 0 -0.022689 0 3.721742 0 0 -0.047246 0 3.968963 0 0 -0.044377 0 3.989231 0 0 -0.08145 -0.049 0 3.955429 0
101
+ C C53 1 0.03617698 0.41522985 0.84546604 1 0 0.687735 0 3.856585 0 0 0.630931 0 4.150447 0 0 0.668305 0 4.141777 0 0 0.213623 0.605211 0 4.155799 0
102
+ C C54 1 0.96382059 0.58477115 0.15453483 1 0 0.68779 0 3.856606 0 0 0.63098 0 4.150477 0 0 0.668354 0 4.141808 0 0 0.213662 0.605249 0 4.155842 0
103
+ C C55 1 0.11813466 0.34171021 0.75363998 1 0 -0.105329 0 3.770052 0 0 -0.084851 0 4.009481 0 0 -0.097109 0 4.033273 0 0 -0.032539 -0.076663 0 3.993338 0
104
+ C C56 1 0.88186397 0.65828867 0.24636014 1 0 -0.105376 0 3.770024 0 0 -0.084895 0 4.009479 0 0 -0.097153 0 4.03327 0 0 -0.032562 -0.076709 0 3.993342 0
105
+ C C57 1 0.09144657 0.41570011 0.67526288 1 0 -0.032536 0 3.742626 0 0 -0.055868 0 3.991844 0 0 -0.051685 0 4.010579 0 0 -0.078283 -0.058486 0 3.97959 0
106
+ C C58 1 0.90855200 0.58430089 0.32473715 1 0 -0.032531 0 3.742669 0 0 -0.055847 0 3.991879 0 0 -0.051665 0 4.010615 0 0 -0.078265 -0.058466 0 3.979625 0
107
+ C C59 1 0.15950722 0.34552597 0.58908487 1 0 -0.219743 0 3.780765 0 0 -0.236413 0 4.031351 0 0 -0.244743 0 4.051434 0 0 -0.109757 -0.230951 0 4.017996 0
108
+ C C60 1 0.84049341 0.65447292 0.41091555 1 0 -0.219718 0 3.780728 0 0 -0.236387 0 4.031299 0 0 -0.244718 0 4.051382 0 0 -0.109753 -0.230928 0 4.017939 0
109
+ C C61 1 0.25472864 0.19925266 0.58149560 1 0 0.291503 0 3.78633 0 0 0.278768 0 4.05074 0 0 0.292575 0 4.064484 0 0 0.092476 0.2694 0 4.041302 0
110
+ C C62 1 0.74527146 0.80074728 0.41850420 1 0 0.291427 0 3.786318 0 0 0.278695 0 4.050731 0 0 0.292503 0 4.064473 0 0 0.09244 0.26933 0 4.041291 0
111
+ C C63 1 0.28344375 0.12439978 0.65895894 1 0 -0.178854 0 3.720915 0 0 -0.199454 0 3.975267 0 0 -0.206499 0 3.993833 0 0 -0.098547 -0.194788 0 3.963374 0
112
+ C C64 1 0.71655535 0.87560016 0.34104236 1 0 -0.178845 0 3.720897 0 0 -0.199436 0 3.975268 0 0 -0.206482 0 3.993832 0 0 -0.098532 -0.194766 0 3.963368 0
113
+ C C65 1 0.21556674 0.19587674 0.74430452 1 0 -0.015959 0 3.720167 0 0 -0.04061 0 3.968381 0 0 -0.036244 0 3.986383 0 0 -0.079186 -0.043288 0 3.955973 0
114
+ C C66 1 0.78443135 0.80412320 0.25569630 1 0 -0.015853 0 3.720108 0 0 -0.040564 0 3.968339 0 0 -0.036197 0 3.986339 0 0 -0.07916 -0.043239 0 3.955922 0
115
+ C C67 1 0.08451063 0.13052168 0.15490423 1 0 0.678829 0 3.846528 0 0 0.622764 0 4.139606 0 0 0.660033 0 4.130711 0 0 0.214812 0.597073 0 4.145411 0
116
+ C C68 1 0.91548740 0.86948037 0.84509716 1 0 0.678801 0 3.84669 0 0 0.622721 0 4.139804 0 0 0.659987 0 4.130908 0 0 0.214791 0.597031 0 4.145611 0
117
+ C C69 1 0.96915783 0.17544712 0.24477645 1 0 -0.093454 0 3.751121 0 0 -0.071728 0 3.987247 0 0 -0.083723 0 4.011831 0 0 -0.027224 -0.063844 0 3.970409 0
118
+ C C70 1 0.03084220 0.82455494 0.75522326 1 0 -0.093385 0 3.751108 0 0 -0.071637 0 3.987216 0 0 -0.08363 0 4.0118 0 0 -0.027134 -0.063754 0 3.970383 0
119
+ C C71 1 0.84183149 0.30887920 0.26017951 1 0 -0.020266 0 3.711008 0 0 -0.045205 0 3.957937 0 0 -0.04211 0 3.978069 0 0 -0.076641 -0.04702 0 3.944153 0
120
+ C C72 1 0.15816754 0.69112286 0.73982104 1 0 -0.020336 0 3.711013 0 0 -0.04527 0 3.95796 0 0 -0.042174 0 3.978091 0 0 -0.076677 -0.047086 0 3.944171 0
121
+ C C73 1 0.73679511 0.35021982 0.34531058 1 0 -0.180035 0 3.732691 0 0 -0.1996 0 3.985553 0 0 -0.206984 0 4.005876 0 0 -0.098251 -0.194553 0 3.971693 0
122
+ C C74 1 0.26320345 0.64978118 0.65468945 1 0 -0.17999 0 3.732645 0 0 -0.199573 0 3.985507 0 0 -0.206959 0 4.00583 0 0 -0.098223 -0.19453 0 3.97165 0
123
+ C C75 1 0.75791471 0.25741867 0.41525856 1 0 0.284324 0 3.7831 0 0 0.273069 0 4.04506 0 0 0.285369 0 4.060381 0 0 0.089992 0.264841 0 4.034205 0
124
+ C C76 1 0.24208438 0.74258128 0.58474077 1 0 0.284335 0 3.782961 0 0 0.273067 0 4.044953 0 0 0.285368 0 4.060273 0 0 0.089975 0.264842 0 4.034094 0
125
+ C C77 1 0.88304463 0.12274405 0.40090417 1 0 -0.195669 0 3.754276 0 0 -0.2147 0 4.007173 0 0 -0.221978 0 4.026702 0 0 -0.101235 -0.209909 0 3.993847 0
126
+ C C78 1 0.11695294 0.87725695 0.59909605 1 0 -0.195633 0 3.754224 0 0 -0.214662 0 4.007134 0 0 -0.221942 0 4.026666 0 0 -0.101207 -0.209868 0 3.993803 0
127
+ C C79 1 0.98824784 0.08334177 0.31598759 1 0 -0.026621 0 3.724373 0 0 -0.050578 0 3.97025 0 0 -0.047032 0 3.990396 0 0 -0.077981 -0.052369 0 3.956194 0
128
+ C C80 1 0.01175272 0.91665923 0.68401207 1 0 -0.026642 0 3.724437 0 0 -0.050616 0 3.970328 0 0 -0.047069 0 3.990471 0 0 -0.078033 -0.052413 0 3.956284 0
129
+ C C81 1 0.75227209 0.26360127 0.84462768 1 0 0.695979 0 3.837858 0 0 0.638184 0 4.132222 0 0 0.676628 0 4.121461 0 0 0.214346 0.611744 0 4.138982 0
130
+ C C82 1 0.24772801 0.73639867 0.15537278 1 0 0.696096 0 3.837665 0 0 0.638185 0 4.132175 0 0 0.676626 0 4.121418 0 0 0.214314 0.61174 0 4.138938 0
131
+ C C83 1 0.72354825 0.27676550 0.75320929 1 0 -0.087647 0 3.740519 0 0 -0.067897 0 3.980147 0 0 -0.07875 0 4.001061 0 0 -0.025274 -0.060849 0 3.966143 0
132
+ C C84 1 0.27645184 0.72323445 0.24679183 1 0 -0.087626 0 3.740483 0 0 -0.067832 0 3.980108 0 0 -0.078688 0 4.001027 0 0 -0.025218 -0.060784 0 3.966111 0
133
+ C C85 1 0.59213398 0.28066274 0.74245722 1 0 -0.012546 0 3.695306 0 0 -0.038303 0 3.943903 0 0 -0.034434 0 3.962154 0 0 -0.076187 -0.040701 0 3.931414 0
134
+ C C86 1 0.40786512 0.71933721 0.25754211 1 0 -0.01255 0 3.69534 0 0 -0.038316 0 3.943935 0 0 -0.034445 0 3.962187 0 0 -0.076179 -0.040714 0 3.931441 0
135
+ C C87 1 0.57002203 0.28442680 0.65610270 1 0 -0.194638 0 3.737643 0 0 -0.212017 0 3.992835 0 0 -0.218865 0 4.011464 0 0 -0.101494 -0.207381 0 3.980354 0
136
+ C C88 1 0.42997759 0.71557209 0.34389724 1 0 -0.194614 0 3.73769 0 0 -0.211997 0 3.992855 0 0 -0.218846 0 4.011482 0 0 -0.101476 -0.207342 0 3.980374 0
137
+ C C89 1 0.67849324 0.28790695 0.57938515 1 0 0.286772 0 3.792095 0 0 0.272448 0 4.058351 0 0 0.285884 0 4.07246 0 0 0.089658 0.263325 0 4.048591 0
138
+ C C90 1 0.32150739 0.71209194 0.42061461 1 0 0.286787 0 3.792058 0 0 0.272469 0 4.058309 0 0 0.285906 0 4.072416 0 0 0.089671 0.263355 0 4.048537 0
139
+ C C91 1 0.80896908 0.28714892 0.58900351 1 0 -0.212702 0 3.767515 0 0 -0.229526 0 4.019474 0 0 -0.238164 0 4.040268 0 0 -0.107558 -0.2237 0 4.005709 0
140
+ C C92 1 0.19102856 0.71284997 0.41099746 1 0 -0.212686 0 3.767466 0 0 -0.22952 0 4.019432 0 0 -0.238157 0 4.040225 0 0 -0.107565 -0.223698 0 4.005678 0
141
+ C C93 1 0.83098130 0.28043983 0.67569634 1 0 -0.027952 0 3.72171 0 0 -0.051147 0 3.968317 0 0 -0.046691 0 3.986827 0 0 -0.076998 -0.054157 0 3.956496 0
142
+ C C94 1 0.16901879 0.71956012 0.32430346 1 0 -0.028007 0 3.721708 0 0 -0.051209 0 3.968315 0 0 -0.046752 0 3.986823 0 0 -0.077035 -0.054224 0 3.956511 0
143
+ Cl Cl95 1 0.72808335 0.47162618 0.06151459 1 0 -0.546955 0 1.101869 0 0 -0.479005 0 1.4232 0 0 -0.500027 0 1.392825 0 0 -0.235457 -0.462853 0 1.445236 0
144
+ Cl Cl96 1 0.27191575 0.52837377 0.93848408 1 0 -0.546943 0 1.101834 0 0 -0.479002 0 1.423178 0 0 -0.500024 0 1.392802 0 0 -0.235461 -0.462851 0 1.445204 0
145
+ Cl Cl97 1 0.41322446 0.10930285 0.91297402 1 0 -0.526596 0 1.160107 0 0 -0.453646 0 1.479813 0 0 -0.477281 0 1.453705 0 0 -0.219249 -0.436498 0 1.498266 0
146
+ Cl Cl98 1 0.58677617 0.89069604 0.08702574 1 0 -0.526598 0 1.160071 0 0 -0.453646 0 1.47978 0 0 -0.477285 0 1.453678 0 0 -0.219253 -0.4365 0 1.498231 0
147
+ Cl Cl99 1 0.82029517 0.06116445 0.07979134 1 0 -0.55147 0 1.036111 0 0 -0.478214 0 1.331646 0 0 -0.50108 0 1.306691 0 0 -0.249718 -0.460735 0 1.349096 0
148
+ Cl Cl100 1 0.17970546 0.93883444 0.92020580 1 0 -0.551469 0 1.036094 0 0 -0.478202 0 1.331609 0 0 -0.501066 0 1.306654 0 0 -0.249705 -0.460706 0 1.349019 0
149
+ O O101 1 0.43172433 0.42711179 0.13851271 1 0 -0.6068 0 2.060225 0 0 -0.537625 0 2.311656 0 0 -0.56889 0 2.304264 0 0 -0.306719 -0.515941 0 2.316679 0
150
+ O O102 1 0.56827377 0.57288815 0.86148746 1 0 -0.606804 0 2.060241 0 0 -0.537641 0 2.311654 0 0 -0.568906 0 2.304262 0 0 -0.306704 -0.515956 0 2.316678 0
151
+ O O103 1 0.40654684 0.25280907 0.08388133 1 0 -0.748246 0 2.167864 0 0 -0.665739 0 2.448092 0 0 -0.697171 0 2.43394 0 0 -0.362392 -0.64318 0 2.457083 0
152
+ O O104 1 0.59345379 0.74718982 0.91611843 1 0 -0.74824 0 2.167846 0 0 -0.665731 0 2.448057 0 0 -0.697165 0 2.433914 0 0 -0.362405 -0.643177 0 2.457054 0
153
+ O O105 1 0.93928942 0.54415231 0.85046982 1 0 -0.60129 0 2.03927 0 0 -0.530292 0 2.291571 0 0 -0.560969 0 2.282728 0 0 -0.307725 -0.508646 0 2.297166 0
154
+ O O106 1 0.06071121 0.45584658 0.14952993 1 0 -0.601294 0 2.039227 0 0 -0.530315 0 2.291559 0 0 -0.560992 0 2.282717 0 0 -0.307739 -0.508666 0 2.29716 0
155
+ O O107 1 0.31748979 0.11825598 0.50060027 1 0 -0.283336 0 2.35576 0 0 -0.217026 0 2.58133 0 0 -0.234754 0 2.581059 0 0 -0.146177 -0.204291 0 2.580954 0
156
+ O O108 1 0.68251183 0.88174291 0.49940062 1 0 -0.283316 0 2.355849 0 0 -0.217012 0 2.581428 0 0 -0.234743 0 2.581154 0 0 -0.146199 -0.204279 0 2.581052 0
157
+ O O109 1 0.06441606 0.34459782 0.91665085 1 0 -0.746126 0 2.172604 0 0 -0.663352 0 2.456196 0 0 -0.694756 0 2.440492 0 0 -0.361878 -0.640566 0 2.466147 0
158
+ O O110 1 0.93558403 0.65540212 0.08334960 1 0 -0.746167 0 2.172645 0 0 -0.663387 0 2.456238 0 0 -0.69479 0 2.440534 0 0 -0.361905 -0.640592 0 2.466179 0
159
+ O O111 1 0.64430446 0.30053352 0.49668113 1 0 -0.295573 0 2.342446 0 0 -0.227396 0 2.569384 0 0 -0.245125 0 2.568672 0 0 -0.150033 -0.214884 0 2.569356 0
160
+ O O112 1 0.35569517 0.69946537 0.50331881 1 0 -0.295611 0 2.342442 0 0 -0.227433 0 2.569389 0 0 -0.245163 0 2.568676 0 0 -0.150044 -0.214915 0 2.56935 0
161
+ O O113 1 0.20585999 0.01606901 0.14897495 1 0 -0.611451 0 2.071104 0 0 -0.538335 0 2.321604 0 0 -0.568972 0 2.313355 0 0 -0.306687 -0.517097 0 2.326847 0
162
+ O O114 1 0.79414063 0.98392988 0.85102547 1 0 -0.611488 0 2.071268 0 0 -0.538341 0 2.321721 0 0 -0.568996 0 2.313519 0 0 -0.306705 -0.517104 0 2.326967 0
163
+ O O115 1 0.64423477 0.27943670 0.91670198 1 0 -0.738398 0 2.163479 0 0 -0.65974 0 2.449943 0 0 -0.690131 0 2.433002 0 0 -0.359718 -0.637998 0 2.460923 0
164
+ O O116 1 0.35576532 0.72056325 0.08329913 1 0 -0.738469 0 2.163423 0 0 -0.659734 0 2.449888 0 0 -0.690116 0 2.432943 0 0 -0.359732 -0.637991 0 2.460867 0
165
+ O O117 1 0.06056522 0.20910028 0.08665429 1 0 -0.727862 0 2.17346 0 0 -0.646853 0 2.45476 0 0 -0.678455 0 2.440501 0 0 -0.354001 -0.624088 0 2.463946 0
166
+ O O118 1 0.93943587 0.79089966 0.91334467 1 0 -0.727833 0 2.173487 0 0 -0.64683 0 2.454801 0 0 -0.678429 0 2.440544 0 0 -0.353994 -0.62406 0 2.463981 0
167
+ O O119 1 0.88316358 0.23624485 0.84853681 1 0 -0.609345 0 2.041838 0 0 -0.537995 0 2.294803 0 0 -0.569635 0 2.286864 0 0 -0.307636 -0.516529 0 2.300419 0
168
+ O O120 1 0.11683652 0.76375509 0.15146365 1 0 -0.6094 0 2.041784 0 0 -0.537996 0 2.294783 0 0 -0.569639 0 2.286849 0 0 -0.307604 -0.516524 0 2.300393 0
qmof_database/relaxed_structures/qmof-4df225e.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_UH8(CO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.52293069
5
+ _cell_length_b 8.46871795
6
+ _cell_length_c 10.46599122
7
+ _cell_angle_alpha 95.79906887
8
+ _cell_angle_beta 81.35616491
9
+ _cell_angle_gamma 79.86031773
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural UH8(CO)6
12
+ _chemical_formula_sum 'U2 H16 C12 O12'
13
+ _cell_volume 472.29202255
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
+ U U0 1 0.49146773 0.97966884 0.74418165 1 0 2.499913 0 4.196762 0 0 2.561743 0 4.87304 0 0 2.677241 0 4.826391 0 0 2.22739 2.480211 0 4.907121 0
49
+ U U1 1 0.50854176 0.02034405 0.25580385 1 0 2.50007 0 4.197303 0 0 2.561904 0 4.873657 0 0 2.677425 0 4.826963 0 0 2.22754 2.480341 0 4.907784 0
50
+ H H2 1 0.15797251 0.66438915 0.34302135 1 0 0.115334 0 0.922115 0 0 0.132826 0 0.974281 0 0 0.134618 0 0.973739 0 0 0.112026 0.131426 0 0.974949 0
51
+ H H3 1 0.84201008 0.33563065 0.65697384 1 0 0.115341 0 0.922121 0 0 0.132834 0 0.974314 0 0 0.134631 0 0.973777 0 0 0.112047 0.131435 0 0.974993 0
52
+ H H4 1 0.91170407 0.76818850 0.46103970 1 0 0.123519 0 0.928492 0 0 0.136938 0 0.990573 0 0 0.139218 0 0.989593 0 0 0.121067 0.135331 0 0.991416 0
53
+ H H5 1 0.08827373 0.23181571 0.53895570 1 0 0.123423 0 0.928477 0 0 0.13685 0 0.990607 0 0 0.139137 0 0.989613 0 0 0.121028 0.135238 0 0.991446 0
54
+ H H6 1 0.28441169 0.46509442 0.49321969 1 0 0.065316 0 0.939188 0 0 0.085091 0 0.997177 0 0 0.085419 0 0.998393 0 0 0.091384 0.084819 0 0.996289 0
55
+ H H7 1 0.71563580 0.53492321 0.50675229 1 0 0.065473 0 0.939338 0 0 0.08518 0 0.99738 0 0 0.085506 0 0.998598 0 0 0.091437 0.084906 0 0.996495 0
56
+ H H8 1 0.06531321 0.58317298 0.62449356 1 0 0.078093 0 0.9368 0 0 0.09831 0 0.992275 0 0 0.099585 0 0.991627 0 0 0.094314 0.097202 0 0.993123 0
57
+ H H9 1 0.93474363 0.41682953 0.37551166 1 0 0.078125 0 0.936866 0 0 0.098365 0 0.992326 0 0 0.099637 0 0.991683 0 0 0.094396 0.097254 0 0.993151 0
58
+ H H10 1 0.99260051 0.32425543 0.94576082 1 0 0.128243 0 0.925378 0 0 0.146127 0 0.978286 0 0 0.148143 0 0.977511 0 0 0.118527 0.144747 0 0.978906 0
59
+ H H11 1 0.00738157 0.67574429 0.05426569 1 0 0.128333 0 0.925233 0 0 0.146237 0 0.978076 0 0 0.148249 0 0.977288 0 0 0.118565 0.144863 0 0.978696 0
60
+ H H12 1 0.82689734 0.37317056 0.10840658 1 0 0.115512 0 0.912541 0 0 0.133034 0 0.963861 0 0 0.134955 0 0.963255 0 0 0.112771 0.131533 0 0.964557 0
61
+ H H13 1 0.17308001 0.62681040 0.89161144 1 0 0.115665 0 0.912337 0 0 0.133133 0 0.963683 0 0 0.13504 0 0.963075 0 0 0.112825 0.131655 0 0.964397 0
62
+ H H14 1 0.71295666 0.59236758 0.96776202 1 0 0.068141 0 0.952123 0 0 0.086064 0 1.01364 0 0 0.086435 0 1.014593 0 0 0.096693 0.085853 0 1.012922 0
63
+ H H15 1 0.28702631 0.40763842 0.03225396 1 0 0.068034 0 0.952165 0 0 0.085851 0 1.013819 0 0 0.086205 0 1.014781 0 0 0.096676 0.085656 0 1.013078 0
64
+ H H16 1 0.62580197 0.45112295 0.85681446 1 0 0.07176 0 0.932486 0 0 0.091851 0 0.988178 0 0 0.092728 0 0.988411 0 0 0.097582 0.091162 0 0.988184 0
65
+ H H17 1 0.37416539 0.54886263 0.14322868 1 0 0.071727 0 0.932162 0 0 0.091766 0 0.987938 0 0 0.092642 0 0.988164 0 0 0.097532 0.091068 0 0.987926 0
66
+ C C18 1 0.25622280 0.81326887 0.49364292 1 0 0.789061 0 3.721182 0 0 0.760127 0 4.013458 0 0 0.801553 0 3.998078 0 0 0.270236 0.731386 0 4.023181 0
67
+ C C19 1 0.74379047 0.18672660 0.50634951 1 0 0.788664 0 3.721051 0 0 0.759753 0 4.013413 0 0 0.801151 0 3.998099 0 0 0.270054 0.730961 0 4.023179 0
68
+ C C20 1 0.10188283 0.69541388 0.44929803 1 0 -0.275964 0 3.668044 0 0 -0.311505 0 3.904053 0 0 -0.318593 0 3.912201 0 0 -0.148681 -0.30658 0 3.898332 0
69
+ C C21 1 0.89810684 0.30460875 0.55070222 1 0 -0.275771 0 3.667687 0 0 -0.311396 0 3.903853 0 0 -0.318483 0 3.912023 0 0 -0.1486 -0.306425 0 3.898143 0
70
+ C C22 1 0.10005065 0.54593233 0.51865694 1 0 -0.079974 0 3.680342 0 0 -0.12151 0 3.938474 0 0 -0.121756 0 3.952827 0 0 -0.162141 -0.121016 0 3.928309 0
71
+ C C23 1 0.89994846 0.45408566 0.48133167 1 0 -0.08 0 3.680564 0 0 -0.121551 0 3.938802 0 0 -0.121788 0 3.953148 0 0 -0.162295 -0.121068 0 3.928608 0
72
+ C C24 1 0.71677185 0.18839068 0.98923795 1 0 0.792622 0 3.726324 0 0 0.767039 0 4.01234 0 0 0.80821 0 3.997113 0 0 0.273164 0.738527 0 4.02194 0
73
+ C C25 1 0.28321597 0.81159794 0.01075800 1 0 0.792599 0 3.726469 0 0 0.766978 0 4.012529 0 0 0.80814 0 3.9973 0 0 0.27308 0.738529 0 4.022044 0
74
+ C C26 1 0.80563200 0.34606679 0.00621086 1 0 -0.280669 0 3.650359 0 0 -0.321585 0 3.892352 0 0 -0.328594 0 3.900482 0 0 -0.149672 -0.316653 0 3.886472 0
75
+ C C27 1 0.19435320 0.65393222 0.99380763 1 0 -0.281103 0 3.65011 0 0 -0.321869 0 3.891893 0 0 -0.328833 0 3.899954 0 0 -0.149756 -0.317025 0 3.886091 0
76
+ C C28 1 0.63225115 0.48279479 0.96065800 1 0 -0.083152 0 3.677969 0 0 -0.124857 0 3.93904 0 0 -0.1253 0 3.953913 0 0 -0.158205 -0.124296 0 3.928442 0
77
+ C C29 1 0.36776483 0.51720077 0.03936292 1 0 -0.082772 0 3.677375 0 0 -0.124414 0 3.938425 0 0 -0.124843 0 3.953262 0 0 -0.158156 -0.123836 0 3.927827 0
78
+ O O30 1 0.22854748 0.14051704 0.74369654 1 0 -0.705862 0 1.53571 0 0 -0.716493 0 1.818227 0 0 -0.739901 0 1.804048 0 0 -0.755333 -0.701773 0 1.828728 0
79
+ O O31 1 0.77144703 0.85947847 0.25625473 1 0 -0.705924 0 1.535708 0 0 -0.716612 0 1.818284 0 0 -0.740033 0 1.804105 0 0 -0.755462 -0.701896 0 1.828802 0
80
+ O O32 1 0.75048450 0.81841128 0.74974154 1 0 -0.699756 0 1.512001 0 0 -0.710425 0 1.790925 0 0 -0.733548 0 1.776683 0 0 -0.753235 -0.695961 0 1.801569 0
81
+ O O33 1 0.24952569 0.18158011 0.25024539 1 0 -0.699784 0 1.512463 0 0 -0.710461 0 1.791413 0 0 -0.733591 0 1.777163 0 0 -0.753437 -0.696009 0 1.802088 0
82
+ O O34 1 0.28776290 0.92672489 0.42366883 1 0 -0.711334 0 2.077588 0 0 -0.708401 0 2.377069 0 0 -0.746593 0 2.366923 0 0 -0.387785 -0.680714 0 2.382988 0
83
+ O O35 1 0.71228317 0.07326087 0.57630940 1 0 -0.711238 0 2.078086 0 0 -0.708281 0 2.377533 0 0 -0.746451 0 2.367399 0 0 -0.387676 -0.680567 0 2.383458 0
84
+ O O36 1 0.34588759 0.80326618 0.59817941 1 0 -0.659969 0 2.011563 0 0 -0.650563 0 2.282833 0 0 -0.686231 0 2.272247 0 0 -0.353105 -0.624654 0 2.289093 0
85
+ O O37 1 0.65410232 0.19674444 0.40180716 1 0 -0.659887 0 2.01119 0 0 -0.650469 0 2.282452 0 0 -0.686134 0 2.271887 0 0 -0.353058 -0.624548 0 2.288726 0
86
+ O O38 1 0.63277054 0.15334729 0.88571559 1 0 -0.671729 0 2.072304 0 0 -0.663539 0 2.353675 0 0 -0.700503 0 2.343596 0 0 -0.368337 -0.63685 0 2.359675 0
87
+ O O39 1 0.36713409 0.84667196 0.11431278 1 0 -0.671888 0 2.072236 0 0 -0.663699 0 2.353525 0 0 -0.700671 0 2.343441 0 0 -0.368403 -0.637028 0 2.359493 0
88
+ O O40 1 0.72750828 0.09526565 0.07768744 1 0 -0.679226 0 2.056086 0 0 -0.67029 0 2.333498 0 0 -0.707117 0 2.322432 0 0 -0.378527 -0.643703 0 2.340145 0
89
+ O O41 1 0.27258565 0.90469383 0.92230727 1 0 -0.678966 0 2.05618 0 0 -0.670079 0 2.333688 0 0 -0.706904 0 2.322632 0 0 -0.378469 -0.6435 0 2.340293 0
qmof_database/relaxed_structures/qmof-5a93d85.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH14C14N5O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.89490774
5
+ _cell_length_b 7.33697293
6
+ _cell_length_c 20.39686969
7
+ _cell_angle_alpha 90.00004087
8
+ _cell_angle_beta 93.71002723
9
+ _cell_angle_gamma 90.00015926
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH14C14N5O2
12
+ _chemical_formula_sum 'Ag2 H28 C28 N10 O4'
13
+ _cell_volume 730.99405807
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.75000436 0.19250541 0.25000012 1 0 0.472413 0 1.458428 0 0 0.320043 0 1.895259 0 0 0.350169 0 1.856043 0 0 0.445504 0.300014 0 1.921981 0
49
+ Ag Ag1 1 0.24999971 0.80749479 0.74999850 1 0 0.472362 0 1.45849 0 0 0.319978 0 1.895339 0 0 0.350103 0 1.856122 0 0 0.445498 0.299953 0 1.92206 0
50
+ H H2 1 0.27965578 0.36050741 0.15875837 1 0 0.087678 0 0.936278 0 0 0.095372 0 0.99978 0 0 0.098469 0 0.996639 0 0 0.114416 0.092971 0 1.002321 0
51
+ H H3 1 0.22034980 0.36050754 0.34124224 1 0 0.087683 0 0.936231 0 0 0.095363 0 0.999745 0 0 0.098457 0 0.996607 0 0 0.114416 0.092962 0 1.002285 0
52
+ H H4 1 0.72034011 0.63949006 0.84124208 1 0 0.087693 0 0.936219 0 0 0.095372 0 0.999739 0 0 0.098469 0 0.996596 0 0 0.114415 0.092973 0 1.00228 0
53
+ H H5 1 0.77965632 0.63948857 0.65875689 1 0 0.087698 0 0.936195 0 0 0.095363 0 0.999744 0 0 0.09846 0 0.996601 0 0 0.114408 0.092961 0 1.002285 0
54
+ H H6 1 0.88242066 0.25845218 0.08382140 1 0 0.110966 0 0.94978 0 0 0.119633 0 1.01168 0 0 0.123394 0 1.009351 0 0 0.110556 0.11689 0 1.013595 0
55
+ H H7 1 0.61758834 0.25844955 0.41617836 1 0 0.110932 0 0.949772 0 0 0.119588 0 1.011701 0 0 0.123353 0 1.00937 0 0 0.110536 0.116844 0 1.013615 0
56
+ H H8 1 0.11757932 0.74155211 0.91617813 1 0 0.110939 0 0.949788 0 0 0.119594 0 1.011703 0 0 0.123359 0 1.009371 0 0 0.110544 0.116853 0 1.013618 0
57
+ H H9 1 0.38241369 0.74155065 0.58382169 1 0 0.110947 0 0.949757 0 0 0.119597 0 1.011669 0 0 0.123363 0 1.009339 0 0 0.110539 0.116854 0 1.013583 0
58
+ H H10 1 0.11541771 0.70421028 0.13162729 1 0 0.109828 0 0.948595 0 0 0.122671 0 1.004372 0 0 0.125617 0 1.004032 0 0 0.110491 0.120493 0 1.004852 0
59
+ H H11 1 0.38457500 0.70420805 0.36837272 1 0 0.109826 0 0.948594 0 0 0.122645 0 1.004401 0 0 0.125591 0 1.004061 0 0 0.11051 0.120475 0 1.004874 0
60
+ H H12 1 0.88458022 0.29579264 0.86837172 1 0 0.109832 0 0.948553 0 0 0.12265 0 1.004358 0 0 0.125596 0 1.004017 0 0 0.110513 0.120479 0 1.004835 0
61
+ H H13 1 0.61541680 0.29579078 0.63162815 1 0 0.109824 0 0.948588 0 0 0.12265 0 1.004381 0 0 0.125596 0 1.004039 0 0 0.110496 0.120476 0 1.004858 0
62
+ H H14 1 0.49784703 0.82783935 0.20365772 1 0 0.06893 0 1.000795 0 0 0.063533 0 1.089942 0 0 0.066951 0 1.086028 0 0 0.107438 0.060891 0 1.092862 0
63
+ H H15 1 0.00214825 0.82783899 0.29634236 1 0 0.068984 0 1.000704 0 0 0.063556 0 1.089896 0 0 0.066974 0 1.085982 0 0 0.107451 0.060914 0 1.092817 0
64
+ H H16 1 0.50215295 0.17216084 0.79634181 1 0 0.068967 0 1.000771 0 0 0.06354 0 1.08995 0 0 0.066957 0 1.086037 0 0 0.107449 0.060899 0 1.092867 0
65
+ H H17 1 0.99784559 0.17216257 0.70365757 1 0 0.06901 0 1.000766 0 0 0.063579 0 1.089942 0 0 0.066998 0 1.086029 0 0 0.107455 0.06094 0 1.092857 0
66
+ H H18 1 0.53842608 0.67774459 0.00802553 1 0 0.127644 0 0.966553 0 0 0.141762 0 1.033666 0 0 0.14506 0 1.031303 0 0 0.094946 0.139351 0 1.035387 0
67
+ H H19 1 0.96157242 0.67774412 0.49197565 1 0 0.127684 0 0.96654 0 0 0.141785 0 1.033672 0 0 0.145084 0 1.031308 0 0 0.094957 0.139375 0 1.03539 0
68
+ H H20 1 0.46157799 0.32225697 0.99197505 1 0 0.127704 0 0.966546 0 0 0.141826 0 1.033648 0 0 0.145124 0 1.031284 0 0 0.094969 0.139415 0 1.035369 0
69
+ H H21 1 0.03842756 0.32225471 0.50802486 1 0 0.127671 0 0.966559 0 0 0.141797 0 1.033668 0 0 0.145097 0 1.031303 0 0 0.094962 0.139386 0 1.035388 0
70
+ H H22 1 0.68338045 0.63741892 0.09037403 1 0 0.135234 0 0.962818 0 0 0.152118 0 1.028781 0 0 0.154825 0 1.02704 0 0 0.095886 0.149994 0 1.030139 0
71
+ H H23 1 0.81662198 0.63741528 0.40962671 1 0 0.135187 0 0.962891 0 0 0.15209 0 1.028835 0 0 0.154794 0 1.027097 0 0 0.095875 0.149963 0 1.030195 0
72
+ H H24 1 0.31662567 0.36258401 0.90962609 1 0 0.135198 0 0.962898 0 0 0.152086 0 1.028855 0 0 0.154791 0 1.027116 0 0 0.095883 0.149964 0 1.030213 0
73
+ H H25 1 0.18337801 0.36258492 0.59037331 1 0 0.135188 0 0.962884 0 0 0.152089 0 1.028834 0 0 0.154795 0 1.027095 0 0 0.095878 0.149963 0 1.030192 0
74
+ H H26 1 0.89897505 0.64639959 0.02397028 1 0 0.118951 0 0.940478 0 0 0.142385 0 0.998298 0 0 0.143448 0 0.998312 0 0 0.095981 0.141568 0 0.998322 0
75
+ H H27 1 0.60102537 0.64639978 0.47602994 1 0 0.118956 0 0.940468 0 0 0.142395 0 0.99828 0 0 0.143458 0 0.998293 0 0 0.095984 0.141578 0 0.998303 0
76
+ H H28 1 0.10102902 0.35360061 0.97602931 1 0 0.118972 0 0.940509 0 0 0.142413 0 0.99832 0 0 0.143476 0 0.998334 0 0 0.095988 0.141598 0 0.998341 0
77
+ H H29 1 0.39897462 0.35359905 0.52397008 1 0 0.118956 0 0.940566 0 0 0.142407 0 0.998355 0 0 0.14347 0 0.998369 0 0 0.095996 0.14159 0 0.998377 0
78
+ C C30 1 0.23542684 0.21640433 0.15065074 1 0 0.107847 0 3.716519 0 0 0.077237 0 3.97491 0 0 0.0845 0 3.989666 0 0 0.036086 0.072368 0 3.965221 0
79
+ C C31 1 0.26458018 0.21640320 0.34935085 1 0 0.107887 0 3.716306 0 0 0.077299 0 3.974689 0 0 0.084563 0 3.989443 0 0 0.03607 0.072434 0 3.964999 0
80
+ C C32 1 0.76457519 0.78359586 0.84934883 1 0 0.107815 0 3.716409 0 0 0.077222 0 3.974809 0 0 0.084486 0 3.989564 0 0 0.03608 0.072356 0 3.965123 0
81
+ C C33 1 0.73542389 0.78359427 0.65064973 1 0 0.107771 0 3.716372 0 0 0.077154 0 3.974784 0 0 0.084417 0 3.989541 0 0 0.036033 0.072287 0 3.965094 0
82
+ C C34 1 0.01689219 0.15934786 0.10897558 1 0 -0.130665 0 3.713375 0 0 -0.151943 0 3.970906 0 0 -0.157494 0 3.988778 0 0 -0.078385 -0.148437 0 3.95913 0
83
+ C C35 1 0.48311048 0.15934177 0.39102445 1 0 -0.130656 0 3.713394 0 0 -0.151983 0 3.970895 0 0 -0.157537 0 3.988761 0 0 -0.078387 -0.148475 0 3.959114 0
84
+ C C36 1 0.98310983 0.84065506 0.89102349 1 0 -0.130656 0 3.713465 0 0 -0.151948 0 3.970962 0 0 -0.157502 0 3.98883 0 0 -0.0784 -0.148442 0 3.959188 0
85
+ C C37 1 0.51688950 0.84065570 0.60897606 1 0 -0.130632 0 3.713516 0 0 -0.151892 0 3.970985 0 0 -0.157448 0 3.988856 0 0 -0.078368 -0.148385 0 3.959201 0
86
+ C C38 1 0.96973601 0.97197406 0.09900040 1 0 0.048499 0 3.733094 0 0 0.05797 0 3.969961 0 0 0.060753 0 3.99154 0 0 0.010173 0.056281 0 3.955361 0
87
+ C C39 1 0.53026169 0.97196851 0.40099888 1 0 0.048402 0 3.733389 0 0 0.058061 0 3.970076 0 0 0.060845 0 3.991655 0 0 0.010182 0.056375 0 3.955475 0
88
+ C C40 1 0.03026192 0.02802750 0.90099861 1 0 0.048411 0 3.733326 0 0 0.058023 0 3.970101 0 0 0.060806 0 3.99168 0 0 0.010175 0.056339 0 3.955503 0
89
+ C C41 1 0.46973625 0.02802624 0.59900209 1 0 0.048406 0 3.733422 0 0 0.057995 0 3.970164 0 0 0.060777 0 3.991745 0 0 0.010164 0.056311 0 3.955557 0
90
+ C C42 1 0.14412447 0.85105289 0.13479786 1 0 -0.123538 0 3.661326 0 0 -0.143431 0 3.906223 0 0 -0.150355 0 3.927424 0 0 -0.076618 -0.139096 0 3.892323 0
91
+ C C43 1 0.35587296 0.85104923 0.36520324 1 0 -0.123533 0 3.661378 0 0 -0.143445 0 3.906252 0 0 -0.150367 0 3.927451 0 0 -0.076634 -0.139117 0 3.892356 0
92
+ C C44 1 0.85587142 0.14894867 0.86520259 1 0 -0.123508 0 3.661341 0 0 -0.143401 0 3.906208 0 0 -0.150324 0 3.927409 0 0 -0.076609 -0.139073 0 3.892313 0
93
+ C C45 1 0.64412293 0.14894824 0.63479819 1 0 -0.123482 0 3.661343 0 0 -0.143393 0 3.906208 0 0 -0.150315 0 3.927407 0 0 -0.076617 -0.139064 0 3.892309 0
94
+ C C46 1 0.35778114 0.91914388 0.17591129 1 0 0.112757 0 3.711848 0 0 0.085783 0 3.963949 0 0 0.091663 0 3.983154 0 0 0.03677 0.081977 0 3.951138 0
95
+ C C47 1 0.14221658 0.91914383 0.32408885 1 0 0.112786 0 3.711701 0 0 0.085808 0 3.963847 0 0 0.091689 0 3.983048 0 0 0.036774 0.081998 0 3.951055 0
96
+ C C48 1 0.64221680 0.08085904 0.82408821 1 0 0.11273 0 3.711753 0 0 0.085778 0 3.963871 0 0 0.091659 0 3.983072 0 0 0.036744 0.081965 0 3.95109 0
97
+ C C49 1 0.85778545 0.08085773 0.67591120 1 0 0.112576 0 3.711832 0 0 0.085627 0 3.963944 0 0 0.091508 0 3.983146 0 0 0.036706 0.081811 0 3.95116 0
98
+ C C50 1 0.74819142 0.90561810 0.05244985 1 0 0.272884 0 3.650635 0 0 0.275075 0 3.908273 0 0 0.283268 0 3.92449 0 0 0.151355 0.269193 0 3.897378 0
99
+ C C51 1 0.75181009 0.90561579 0.44754947 1 0 0.273018 0 3.650447 0 0 0.275055 0 3.908212 0 0 0.283247 0 3.924429 0 0 0.151412 0.269171 0 3.897313 0
100
+ C C52 1 0.25181060 0.09438210 0.94754873 1 0 0.273108 0 3.650349 0 0 0.275107 0 3.90819 0 0 0.283299 0 3.924407 0 0 0.151413 0.26922 0 3.897298 0
101
+ C C53 1 0.24818784 0.09438305 0.55245101 1 0 0.273037 0 3.650423 0 0 0.275104 0 3.908181 0 0 0.283296 0 3.924398 0 0 0.151414 0.269217 0 3.897284 0
102
+ C C54 1 0.71229624 0.70460737 0.04300964 1 0 -0.394361 0 3.714992 0 0 -0.473236 0 3.948446 0 0 -0.476875 0 3.954132 0 0 -0.245476 -0.470293 0 3.944636 0
103
+ C C55 1 0.78770852 0.70460378 0.45699066 1 0 -0.394409 0 3.714996 0 0 -0.473256 0 3.94849 0 0 -0.476892 0 3.954176 0 0 -0.245511 -0.470312 0 3.944678 0
104
+ C C56 1 0.28771193 0.29539692 0.95699002 1 0 -0.394481 0 3.715035 0 0 -0.473319 0 3.948539 0 0 -0.476956 0 3.954225 0 0 -0.24552 -0.470377 0 3.944728 0
105
+ C C57 1 0.21229351 0.29539506 0.54300939 1 0 -0.394399 0 3.715095 0 0 -0.473278 0 3.948555 0 0 -0.476917 0 3.954243 0 0 -0.245528 -0.470333 0 3.944743 0
106
+ N N58 1 0.40640359 0.09877700 0.18347292 1 0 -0.293989 0 3.342748 0 0 -0.210931 0 3.621496 0 0 -0.229182 0 3.638831 0 0 -0.346909 -0.198679 0 3.609599 0
107
+ N N59 1 0.09359269 0.09877821 0.31652797 1 0 -0.294068 0 3.342716 0 0 -0.210995 0 3.62145 0 0 -0.229244 0 3.63878 0 0 -0.346906 -0.198752 0 3.609561 0
108
+ N N60 1 0.59359229 0.90122184 0.81652605 1 0 -0.293995 0 3.342715 0 0 -0.210937 0 3.621457 0 0 -0.229188 0 3.63879 0 0 -0.346894 -0.198687 0 3.609561 0
109
+ N N61 1 0.90640934 0.90121927 0.68347159 1 0 -0.293847 0 3.342668 0 0 -0.210765 0 3.621368 0 0 -0.229014 0 3.638702 0 0 -0.346834 -0.198519 0 3.609473 0
110
+ N N62 1 0.60163139 0.03203832 0.02183209 1 0 -0.244655 0 3.039928 0 0 -0.218462 0 3.321201 0 0 -0.229062 0 3.34106 0 0 -0.206924 -0.211248 0 3.307813 0
111
+ N N63 1 0.89836846 0.03203770 0.47816748 1 0 -0.244626 0 3.039841 0 0 -0.218409 0 3.321192 0 0 -0.229007 0 3.341049 0 0 -0.206932 -0.211192 0 3.3078 0
112
+ N N64 1 0.39837063 0.96796325 0.97816649 1 0 -0.244627 0 3.03976 0 0 -0.218392 0 3.321134 0 0 -0.22899 0 3.340989 0 0 -0.206905 -0.211173 0 3.307746 0
113
+ N N65 1 0.10162743 0.96796250 0.52183346 1 0 -0.244656 0 3.039843 0 0 -0.218438 0 3.32117 0 0 -0.229037 0 3.341029 0 0 -0.206915 -0.211221 0 3.30778 0
114
+ N N66 1 0.75000319 0.60278770 0.25000064 1 0 0.196024 0 3.285645 0 0 0.205023 0 3.600843 0 0 0.2244 0 3.603058 0 0 -0.068514 0.192872 0 3.597886 0
115
+ N N67 1 0.25000089 0.39721114 0.74999993 1 0 0.19599 0 3.285627 0 0 0.204982 0 3.600839 0 0 0.224356 0 3.603061 0 0 -0.068527 0.192832 0 3.597883 0
116
+ O O68 1 0.72965623 0.51075921 0.19723460 1 0 -0.448274 0 1.946073 0 0 -0.398109 0 2.201364 0 0 -0.422308 0 2.196777 0 0 -0.198302 -0.380708 0 2.203438 0
117
+ O O69 1 0.77034566 0.51076208 0.30276708 1 0 -0.448258 0 1.946134 0 0 -0.398082 0 2.201419 0 0 -0.422282 0 2.19683 0 0 -0.198293 -0.380678 0 2.203489 0
118
+ O O70 1 0.27034171 0.48923827 0.80276588 1 0 -0.448225 0 1.946085 0 0 -0.398058 0 2.201362 0 0 -0.422253 0 2.196776 0 0 -0.198288 -0.380657 0 2.203438 0
119
+ O O71 1 0.22966046 0.48923812 0.69723353 1 0 -0.448267 0 1.946122 0 0 -0.39808 0 2.201408 0 0 -0.42228 0 2.196819 0 0 -0.198296 -0.380673 0 2.203473 0
qmof_database/relaxed_structures/qmof-5df73e3.cif ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH4C6BrN
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.86106558
5
+ _cell_length_b 8.70322148
6
+ _cell_length_c 9.32581773
7
+ _cell_angle_alpha 67.54535437
8
+ _cell_angle_beta 87.95167856
9
+ _cell_angle_gamma 78.94614328
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH4C6BrN
12
+ _chemical_formula_sum 'Cu2 H8 C12 Br2 N2'
13
+ _cell_volume 284.00596688
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
+ Cu Cu0 1 0.68938987 0.44605979 0.16270687 1 0 0.350289 0.32795 0 2.37316 0
34
+ Cu Cu1 1 0.31056820 0.55392205 0.83729840 1 0 0.350311 0.328001 0 2.373114 0
35
+ H H2 1 0.05323552 0.20696946 0.38899796 1 0 0.085604 0.098446 0 1.083338 0
36
+ H H3 1 0.94676993 0.79303538 0.61100087 1 0 0.085619 0.098444 0 1.083405 0
37
+ H H4 1 0.32645960 0.98752385 0.63967724 1 0 0.094014 0.100461 0 1.022182 0
38
+ H H5 1 0.67354421 0.01248475 0.36032459 1 0 0.094021 0.10049 0 1.022147 0
39
+ H H6 1 0.17735683 0.02278066 0.88752996 1 0 0.096419 0.105456 0 1.010244 0
40
+ H H7 1 0.82265989 0.97722798 0.11247385 1 0 0.096382 0.105366 0 1.010329 0
41
+ H H8 1 0.73960993 0.27365035 0.88799232 1 0 0.081267 0.097384 0 1.090654 0
42
+ H H9 1 0.26038615 0.72635824 0.11200745 1 0 0.081257 0.09742 0 1.090642 0
43
+ C C10 1 0.73707095 0.36361171 0.49535849 1 0 0.10548 0.164883 0 3.970645 0
44
+ C C11 1 0.26292423 0.63638676 0.50464162 1 0 0.105484 0.164919 0 3.97084 0
45
+ C C12 1 0.98400647 0.21843646 0.49936578 1 0 -0.098282 -0.16511 0 3.961176 0
46
+ C C13 1 0.01600724 0.78155436 0.50064857 1 0 -0.098301 -0.165113 0 3.960949 0
47
+ C C14 1 0.13489770 0.09808499 0.63773354 1 0 -0.084804 -0.04847 0 3.968789 0
48
+ C C15 1 0.86510779 0.90191987 0.36226314 1 0 -0.084796 -0.048523 0 3.96849 0
49
+ C C16 1 0.04836673 0.11767794 0.77951957 1 0 -0.085551 -0.051547 0 3.968189 0
50
+ C C17 1 0.95164700 0.88232565 0.22048067 1 0 -0.085562 -0.051443 0 3.968304 0
51
+ C C18 1 0.80856573 0.25625538 0.78009516 1 0 -0.097184 -0.16169 0 3.971213 0
52
+ C C19 1 0.19144081 0.74375332 0.21989695 1 0 -0.097143 -0.161722 0 3.971039 0
53
+ C C20 1 0.64465180 0.38214941 0.63975586 1 0 0.10867 0.169648 0 3.96741 0
54
+ C C21 1 0.35534224 0.61785154 0.36024876 1 0 0.108661 0.169592 0 3.967297 0
55
+ Br Br22 1 0.27040897 0.29883874 0.09949168 1 0 -0.204739 -0.372702 0 2.001832 0
56
+ Br Br23 1 0.72960779 0.70113324 0.90050776 1 0 -0.204811 -0.372782 0 2.00188 0
57
+ N N24 1 0.59330838 0.48192517 0.35627321 1 0 -0.351144 -0.264645 0 3.5872 0
58
+ N N25 1 0.40668015 0.51807715 0.64371705 1 0 -0.351161 -0.264714 0 3.587344 0
qmof_database/relaxed_structures/qmof-5efa150.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnCo4H12C36N18(Cl2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 22.07466676
5
+ _cell_length_b 22.07485213
6
+ _cell_length_c 22.07518825
7
+ _cell_angle_alpha 60.00037359
8
+ _cell_angle_beta 60.00031360
9
+ _cell_angle_gamma 60.00015286
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnCo4H12C36N18(Cl2O3)2
12
+ _chemical_formula_sum 'Zn2 Co8 H24 C72 N36 Cl8 O12'
13
+ _cell_volume 7606.48712345
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 0.25000376 0.24999964 0.24999420 1 1.254856 0.003968 0.706888 0.442194 0.004398 2.646738 0.002
35
+ Zn Zn1 1 0.74999381 0.75000049 0.75000683 1 1.25487 0.003969 0.706819 0.442086 0.004399 2.646703 0.002
36
+ Co Co2 1 0.44277680 0.18574311 0.18573959 1 1.088479 2.499483 0.640685 0.621916 2.74271 2.910795 2.429
37
+ Co Co3 1 0.18574609 0.44276710 0.18574225 1 1.088524 2.499464 0.640548 0.6217 2.742663 2.910915 2.429
38
+ Co Co4 1 0.18574934 0.18574657 0.44275724 1 1.088685 2.499479 0.64066 0.621932 2.742618 2.910693 2.429
39
+ Co Co5 1 0.18574497 0.18574487 0.18574193 1 1.094902 2.499054 0.640554 0.621714 2.742663 2.91086 2.429
40
+ Co Co6 1 0.81425480 0.55723092 0.81425703 1 1.088504 2.499475 0.640514 0.621734 2.742679 2.910835 2.429
41
+ Co Co7 1 0.55722267 0.81425892 0.81426099 1 1.088391 2.499466 0.640676 0.621884 2.7427 2.910872 2.429
42
+ Co Co8 1 0.81424858 0.81425119 0.55724750 1 1.088733 2.499517 0.640665 0.622086 2.742616 2.910436 2.429
43
+ Co Co9 1 0.81425424 0.81425600 0.81425951 1 1.094935 2.499053 0.640519 0.621657 2.74267 2.91093 2.429
44
+ H H10 1 0.54002737 0.07494616 0.07494671 1 0.126794 0.000615 0.118985 0.155359 0.000171 0.989929 0.0
45
+ H H11 1 0.07494572 0.54002439 0.31008414 1 0.127255 0.000613 0.118997 0.155395 0.000171 0.990003 0.0
46
+ H H12 1 0.07495186 0.31008001 0.54001922 1 0.127267 0.000614 0.119011 0.155364 0.000171 0.989774 0.0
47
+ H H13 1 0.31007783 0.07495025 0.07494842 1 0.119 0.000621 0.11897 0.155347 0.000171 0.989758 0.0
48
+ H H14 1 0.31008111 0.07495290 0.54001438 1 0.127222 0.000613 0.119 0.155354 0.000171 0.989881 0.0
49
+ H H15 1 0.07494867 0.54002449 0.07494419 1 0.126892 0.000615 0.119014 0.155341 0.000171 0.989904 0.0
50
+ H H16 1 0.07494722 0.31008324 0.07494375 1 0.118953 0.00062 0.119005 0.155319 0.000171 0.989938 0.0
51
+ H H17 1 0.54002883 0.07494232 0.31008543 1 0.124205 0.000614 0.118985 0.155383 0.000171 0.990046 0.0
52
+ H H18 1 0.07494571 0.07494253 0.31008609 1 0.11889 0.00062 0.118993 0.155419 0.000171 0.989963 0.0
53
+ H H19 1 0.31008309 0.54002106 0.07494671 1 0.124289 0.000614 0.118975 0.155304 0.000171 0.989899 0.0
54
+ H H20 1 0.54002925 0.31008286 0.07494324 1 0.12411 0.000614 0.119 0.155376 0.000171 0.989993 0.0
55
+ H H21 1 0.07494999 0.07494786 0.54001869 1 0.126535 0.000615 0.119006 0.155341 0.000171 0.98981 0.0
56
+ H H22 1 0.92505697 0.45997647 0.92504796 1 0.126857 0.000615 0.118983 0.15536 0.000171 0.98988 0.0
57
+ H H23 1 0.45996313 0.92506580 0.68991601 1 0.124556 0.000614 0.119025 0.155367 0.000171 0.989769 0.0
58
+ H H24 1 0.68991536 0.92504523 0.45998589 1 0.12728 0.000613 0.118997 0.155442 0.000171 0.990021 0.0
59
+ H H25 1 0.92504933 0.68991949 0.92505572 1 0.119162 0.00062 0.118967 0.155296 0.000171 0.989852 0.0
60
+ H H26 1 0.92505089 0.68991353 0.45998269 1 0.127213 0.000613 0.118982 0.15536 0.000171 0.990038 0.0
61
+ H H27 1 0.45996763 0.92506046 0.92505707 1 0.126482 0.000615 0.119026 0.155411 0.000171 0.989913 0.0
62
+ H H28 1 0.68991770 0.92505147 0.92505474 1 0.118968 0.00062 0.119006 0.155339 0.000171 0.989922 0.0
63
+ H H29 1 0.92505852 0.45997154 0.68991499 1 0.124275 0.000614 0.118985 0.155311 0.000171 0.989878 0.0
64
+ H H30 1 0.92505402 0.92505795 0.68991855 1 0.118942 0.000621 0.118998 0.155343 0.000171 0.989793 0.0
65
+ H H31 1 0.45996943 0.68991839 0.92505891 1 0.12421 0.000614 0.119003 0.155343 0.000171 0.989876 0.0
66
+ H H32 1 0.68991997 0.45997913 0.92504768 1 0.127165 0.000614 0.118987 0.15539 0.000171 0.989866 0.0
67
+ H H33 1 0.92505129 0.92504602 0.45998657 1 0.126831 0.000614 0.118994 0.155424 0.000171 0.989942 0.0
68
+ C C34 1 0.41848164 0.11363976 0.11363793 1 0.393834 0.007713 0.097904 0.141361 0.00471 4.073391 0.008
69
+ C C35 1 0.49020337 0.07541158 0.07541362 1 0.148901 0.001728 -0.092344 -0.251396 0.000835 3.959496 0.001
70
+ C C36 1 0.49441482 0.03794696 0.03794707 1 0.43816 0.000114 0.082394 0.157919 -1.3e-05 4.055366 0.0
71
+ C C37 1 0.11363838 0.41848067 0.35424219 1 0.448455 0.007774 0.097923 0.141388 0.00471 4.073797 0.008
72
+ C C38 1 0.07541640 0.49020180 0.35896568 1 0.064208 0.001736 -0.092464 -0.251589 0.000836 3.959381 0.001
73
+ C C39 1 0.03794428 0.49441434 0.42969833 1 0.422099 0.000116 0.082531 0.157954 -1.3e-05 4.055185 0.0
74
+ C C40 1 0.11364087 0.35424465 0.41847514 1 0.345607 0.007923 0.097876 0.141191 0.004709 4.073608 0.008
75
+ C C41 1 0.07541408 0.35897728 0.49019523 1 0.091248 0.001731 -0.092372 -0.251363 0.000835 3.959579 0.001
76
+ C C42 1 0.03794938 0.42969079 0.49441066 1 0.501917 0.00011 0.082349 0.157942 -1.3e-05 4.055618 0.0
77
+ C C43 1 0.35424473 0.11363858 0.11363587 1 0.367338 0.007926 0.097863 0.141143 0.004711 4.073881 0.008
78
+ C C44 1 0.35897213 0.07541790 0.07541688 1 0.128931 0.001732 -0.092372 -0.251319 0.000835 3.959673 0.001
79
+ C C45 1 0.42969043 0.03794938 0.03794788 1 0.416836 0.00012 0.082403 0.157802 -1.3e-05 4.055229 0.0
80
+ C C46 1 0.35424974 0.11364079 0.41846857 1 0.340463 0.007971 0.097754 0.141021 0.004709 4.073823 0.008
81
+ C C47 1 0.35897586 0.07541573 0.49019311 1 0.089538 0.001735 -0.092364 -0.251303 0.000836 3.959635 0.001
82
+ C C48 1 0.42969077 0.03795003 0.49440977 1 0.501876 0.00011 0.08229 0.15771 -1.3e-05 4.05586 0.0
83
+ C C49 1 0.11364052 0.41847907 0.11363544 1 0.325519 0.00789 0.097877 0.141234 0.00471 4.073736 0.008
84
+ C C50 1 0.07541718 0.49019989 0.07541052 1 0.148656 0.001728 -0.0924 -0.251294 0.000836 3.959367 0.001
85
+ C C51 1 0.03794804 0.49441395 0.03794402 1 0.438369 0.000115 0.082407 0.157766 -1.3e-05 4.055368 0.0
86
+ C C52 1 0.11364032 0.35424420 0.11363456 1 0.436109 0.007747 0.097886 0.141199 0.00471 4.07376 0.008
87
+ C C53 1 0.07541598 0.35897330 0.07541011 1 0.12869 0.001733 -0.092378 -0.251291 0.000835 3.959498 0.001
88
+ C C54 1 0.03794875 0.42969348 0.03794403 1 0.41613 0.00012 0.082408 0.157896 -1.3e-05 4.055329 0.0
89
+ C C55 1 0.41848529 0.11363717 0.35423920 1 0.465548 0.007752 0.097866 0.141499 0.00471 4.073518 0.008
90
+ C C56 1 0.49020822 0.07541368 0.35896462 1 0.077291 0.001753 -0.0924 -0.251532 0.000836 3.959069 0.001
91
+ C C57 1 0.49441414 0.03794227 0.42970117 1 0.398609 0.000121 0.082538 0.158019 -1.3e-05 4.055274 0.0
92
+ C C58 1 0.11363976 0.11363578 0.35424195 1 0.436653 0.007748 0.097875 0.141352 0.004711 4.073798 0.008
93
+ C C59 1 0.07541719 0.07541202 0.35896654 1 0.128452 0.001734 -0.092441 -0.251601 0.000836 3.959341 0.001
94
+ C C60 1 0.03794506 0.03794210 0.42969784 1 0.416637 0.00012 0.082513 0.157971 -1.3e-05 4.055233 0.0
95
+ C C61 1 0.35424702 0.41847265 0.11363881 1 0.383346 0.007947 0.097864 0.141177 0.004709 4.073763 0.008
96
+ C C62 1 0.35897472 0.49019928 0.07541273 1 0.094372 0.001751 -0.092417 -0.251281 0.000836 3.959248 0.001
97
+ C C63 1 0.42969468 0.49441125 0.03794648 1 0.380295 0.000122 0.082487 0.157844 -1.3e-05 4.055548 0.0
98
+ C C64 1 0.41848140 0.35424295 0.11363612 1 0.465651 0.007751 0.097885 0.141174 0.00471 4.07376 0.008
99
+ C C65 1 0.49020651 0.35897173 0.07541025 1 0.094529 0.001751 -0.092501 -0.251502 0.000836 3.959432 0.001
100
+ C C66 1 0.49441469 0.42969504 0.03794412 1 0.461946 0.000116 0.082498 0.158088 -1.3e-05 4.055425 0.0
101
+ C C67 1 0.11364306 0.11363978 0.41847003 1 0.325639 0.007884 0.097825 0.141118 0.004708 4.073738 0.008
102
+ C C68 1 0.07541437 0.07541059 0.49019783 1 0.148778 0.001729 -0.0924 -0.251355 0.000836 3.959331 0.001
103
+ C C69 1 0.03794970 0.03794744 0.49440979 1 0.43801 0.000114 0.082392 0.157918 -1.3e-05 4.055748 0.0
104
+ C C70 1 0.88635979 0.58152200 0.88636194 1 0.32564 0.007888 0.097892 0.141248 0.004709 4.073771 0.008
105
+ C C71 1 0.92458866 0.50979945 0.92458249 1 0.148399 0.001729 -0.092356 -0.251324 0.000836 3.959367 0.001
106
+ C C72 1 0.96205426 0.50558638 0.96205321 1 0.43857 0.000114 0.082428 0.157848 -1.3e-05 4.055388 0.0
107
+ C C73 1 0.58150455 0.88637064 0.64576024 1 0.464991 0.007757 0.097887 0.141507 0.004712 4.073273 0.008
108
+ C C74 1 0.50979787 0.92459317 0.64102285 1 0.094181 0.00175 -0.09249 -0.251656 0.000835 3.959908 0.001
109
+ C C75 1 0.50558504 0.96205584 0.57030751 1 0.461837 0.000116 0.082433 0.158177 -1.3e-05 4.055364 0.0
110
+ C C76 1 0.64575054 0.88635662 0.58153638 1 0.34515 0.007922 0.097969 0.141335 0.004708 4.073646 0.008
111
+ C C77 1 0.64102812 0.92458266 0.50980162 1 0.090905 0.001733 -0.092522 -0.251706 0.000836 3.959278 0.001
112
+ C C78 1 0.57030367 0.96205332 0.50558896 1 0.422057 0.000117 0.082474 0.15787 -1.2e-05 4.055341 0.0
113
+ C C79 1 0.88635842 0.64575619 0.88636561 1 0.436236 0.007747 0.097862 0.141209 0.004711 4.07356 0.008
114
+ C C80 1 0.92458510 0.64102491 0.92458936 1 0.128764 0.001732 -0.092408 -0.251333 0.000835 3.959591 0.001
115
+ C C81 1 0.96205261 0.57030773 0.96205159 1 0.416513 0.00012 0.082418 0.157878 -1.3e-05 4.055498 0.0
116
+ C C82 1 0.88635553 0.64575251 0.58153559 1 0.346278 0.007918 0.097993 0.141352 0.004707 4.073289 0.008
117
+ C C83 1 0.92458840 0.64102595 0.50979725 1 0.136112 0.001727 -0.092526 -0.251671 0.000836 3.958986 0.001
118
+ C C84 1 0.96205416 0.57030444 0.50558933 1 0.380544 0.000122 0.082499 0.15808 -1.3e-05 4.055495 0.0
119
+ C C85 1 0.58151831 0.88636185 0.88636425 1 0.394257 0.007711 0.097857 0.141163 0.00471 4.073583 0.008
120
+ C C86 1 0.50979295 0.92459003 0.92458831 1 0.149263 0.001728 -0.092463 -0.251481 0.000836 3.95938 0.001
121
+ C C87 1 0.50558520 0.96205563 0.96205406 1 0.438287 0.000114 0.082467 0.157994 -1.3e-05 4.055437 0.0
122
+ C C88 1 0.64575264 0.88636044 0.88636372 1 0.367909 0.007922 0.097812 0.141149 0.00471 4.073707 0.008
123
+ C C89 1 0.64102570 0.92458612 0.92458779 1 0.128834 0.001732 -0.092419 -0.251307 0.000835 3.959395 0.001
124
+ C C90 1 0.57030525 0.96205340 0.96205353 1 0.415932 0.000119 0.08247 0.15785 -1.3e-05 4.055566 0.0
125
+ C C91 1 0.88636566 0.58151235 0.64575617 1 0.472018 0.007704 0.097815 0.141435 0.004712 4.07347 0.008
126
+ C C92 1 0.92458806 0.50980160 0.64102631 1 0.094454 0.001751 -0.092413 -0.251451 0.000836 3.959572 0.001
127
+ C C93 1 0.96205684 0.50558663 0.57030333 1 0.462043 0.000116 0.082445 0.157852 -1.3e-05 4.055458 0.0
128
+ C C94 1 0.88636471 0.88636763 0.64575946 1 0.436332 0.007752 0.097864 0.141558 0.004713 4.07352 0.008
129
+ C C95 1 0.92458448 0.92458496 0.64102634 1 0.128841 0.001732 -0.092412 -0.251594 0.000835 3.960108 0.001
130
+ C C96 1 0.96205217 0.96205316 0.57030843 1 0.416656 0.00012 0.082378 0.157944 -1.3e-05 4.055413 0.0
131
+ C C97 1 0.58151411 0.64575783 0.88636578 1 0.465438 0.007753 0.097833 0.141268 0.004711 4.073642 0.008
132
+ C C98 1 0.50980052 0.64102699 0.92458774 1 0.094315 0.00175 -0.092381 -0.251375 0.000835 3.959679 0.001
133
+ C C99 1 0.50558642 0.57030864 0.96205261 1 0.461952 0.000116 0.082407 0.157969 -1.2e-05 4.055281 0.0
134
+ C C100 1 0.64575504 0.58152383 0.88636029 1 0.338775 0.007973 0.097907 0.14122 0.004709 4.073804 0.008
135
+ C C101 1 0.64102746 0.50980185 0.92458327 1 0.090802 0.001732 -0.092405 -0.251389 0.000836 3.959524 0.001
136
+ C C102 1 0.57030827 0.50558702 0.96205160 1 0.422014 0.000116 0.082425 0.15782 -1.3e-05 4.055364 0.0
137
+ C C103 1 0.88635469 0.88635510 0.58153553 1 0.326932 0.007882 0.098063 0.141428 0.004707 4.073358 0.008
138
+ C C104 1 0.92458966 0.92458423 0.50979986 1 0.147539 0.00173 -0.092529 -0.251735 0.000836 3.959273 0.001
139
+ C C105 1 0.96205264 0.96205203 0.50558937 1 0.438239 0.000115 0.082493 0.158049 -1.2e-05 4.055497 0.0
140
+ N N106 1 0.39443570 0.15550032 0.15549596 1 -0.727143 0.081651 -0.247898 -0.211114 0.042617 3.568349 0.056
141
+ N N107 1 0.15549843 0.39443487 0.29456898 1 -0.642398 0.081272 -0.247846 -0.210986 0.042615 3.568272 0.056
142
+ N N108 1 0.15550127 0.29457417 0.39442428 1 -0.648056 0.081313 -0.247995 -0.211237 0.04262 3.568619 0.056
143
+ N N109 1 0.29457304 0.15550255 0.15549803 1 -0.673625 0.081381 -0.247935 -0.211082 0.042619 3.568478 0.056
144
+ N N110 1 0.29457847 0.15549994 0.39442035 1 -0.646934 0.081285 -0.247965 -0.211191 0.042619 3.5686 0.056
145
+ N N111 1 0.15550198 0.39443163 0.15549440 1 -0.72737 0.081656 -0.247862 -0.211031 0.042616 3.568595 0.056
146
+ N N112 1 0.15550104 0.29457201 0.15549433 1 -0.673601 0.081376 -0.247865 -0.210992 0.042616 3.568538 0.056
147
+ N N113 1 0.39444181 0.15549692 0.29456420 1 -0.64675 0.081294 -0.247945 -0.211079 0.042617 3.568204 0.056
148
+ N N114 1 0.15549966 0.15549608 0.29456707 1 -0.673795 0.081374 -0.247886 -0.211017 0.042615 3.568129 0.056
149
+ N N115 1 0.29457419 0.39442741 0.15549652 1 -0.646914 0.081293 -0.24798 -0.211142 0.042616 3.56891 0.056
150
+ N N116 1 0.39443783 0.29456839 0.15549518 1 -0.646863 0.081295 -0.247895 -0.211006 0.042615 3.568523 0.056
151
+ N N117 1 0.15550068 0.15549768 0.39442475 1 -0.727175 0.081657 -0.24799 -0.211179 0.042617 3.568812 0.056
152
+ N N118 1 0.84449927 0.60556856 0.84450458 1 -0.727402 0.081656 -0.247901 -0.211193 0.042617 3.568659 0.056
153
+ N N119 1 0.60555634 0.84450471 0.70543866 1 -0.646601 0.081301 -0.24798 -0.211142 0.042621 3.568109 0.056
154
+ N N120 1 0.70541764 0.84450054 0.60558013 1 -0.648188 0.081303 -0.247988 -0.211246 0.042617 3.568826 0.056
155
+ N N121 1 0.84449597 0.70542937 0.84450547 1 -0.673552 0.081377 -0.247844 -0.211083 0.042617 3.568459 0.056
156
+ N N122 1 0.84450031 0.70542182 0.60557355 1 -0.648463 0.081299 -0.247998 -0.21125 0.042613 3.56917 0.056
157
+ N N123 1 0.60556081 0.84450147 0.84450616 1 -0.727518 0.08165 -0.247882 -0.210934 0.04261 3.568411 0.056
158
+ N N124 1 0.70542620 0.84449835 0.84450501 1 -0.67438 0.081376 -0.247907 -0.21108 0.042615 3.568774 0.056
159
+ N N125 1 0.84450054 0.60556304 0.70543400 1 -0.648513 0.081324 -0.247844 -0.210993 0.042616 3.567849 0.056
160
+ N N126 1 0.84449815 0.84450157 0.70543677 1 -0.673055 0.081383 -0.247793 -0.210907 0.042621 3.567707 0.056
161
+ N N127 1 0.60556424 0.70543172 0.84450417 1 -0.646771 0.0813 -0.247841 -0.210927 0.042619 3.568162 0.056
162
+ N N128 1 0.70542514 0.60557448 0.84450156 1 -0.646922 0.0813 -0.247999 -0.211217 0.04262 3.568788 0.056
163
+ N N129 1 0.84449982 0.84450086 0.60557774 1 -0.727092 0.081637 -0.248069 -0.211404 0.042618 3.569046 0.056
164
+ N N130 1 0.32025738 0.17975036 0.17974348 1 -0.215222 -0.000551 -0.114009 -0.019769 -0.003408 3.456412 -0.003
165
+ N N131 1 0.17974822 0.32025788 0.32024844 1 -0.317025 -0.000127 -0.113973 -0.019709 -0.003405 3.456197 -0.003
166
+ N N132 1 0.32026262 0.17974608 0.32024432 1 -0.305926 -0.000184 -0.113904 -0.019776 -0.003406 3.456278 -0.003
167
+ N N133 1 0.17974973 0.32025441 0.17974083 1 -0.215363 -0.000549 -0.114032 -0.019827 -0.003405 3.456301 -0.003
168
+ N N134 1 0.17974868 0.17974461 0.32024820 1 -0.215714 -0.000547 -0.11395 -0.019744 -0.003404 3.456236 -0.003
169
+ N N135 1 0.32025943 0.32024984 0.17974279 1 -0.306331 -0.000181 -0.113968 -0.01976 -0.003406 3.456528 -0.003
170
+ N N136 1 0.82024819 0.67974607 0.82025898 1 -0.215439 -0.000548 -0.114012 -0.019599 -0.003405 3.45628 -0.003
171
+ N N137 1 0.67973405 0.82025496 0.67975672 1 -0.311036 -0.000158 -0.11385 -0.019698 -0.003405 3.456316 -0.003
172
+ N N138 1 0.82025177 0.67974015 0.67975118 1 -0.316987 -0.000128 -0.11391 -0.019744 -0.003405 3.456245 -0.003
173
+ N N139 1 0.67973942 0.82025172 0.82025971 1 -0.215061 -0.000552 -0.113884 -0.019733 -0.003408 3.456461 -0.003
174
+ N N140 1 0.82025092 0.82025393 0.67975462 1 -0.216481 -0.000543 -0.114022 -0.019852 -0.003403 3.456372 -0.003
175
+ N N141 1 0.67974128 0.67975163 0.82025656 1 -0.306145 -0.000181 -0.113988 -0.019821 -0.003405 3.45656 -0.003
176
+ Cl Cl142 1 0.56265982 0.14578458 0.14577606 1 -0.569755 0.224204 -0.321953 -0.456929 0.116035 1.080247 0.147
177
+ Cl Cl143 1 0.14579279 0.56264702 0.14577746 1 -0.569583 0.224214 -0.32191 -0.456832 0.116035 1.080233 0.147
178
+ Cl Cl144 1 0.14579202 0.14578591 0.56263617 1 -0.569665 0.224201 -0.321869 -0.456825 0.116026 1.080274 0.147
179
+ Cl Cl145 1 0.14579078 0.14578242 0.14577759 1 -0.580658 0.224669 -0.321916 -0.456857 0.116034 1.080233 0.147
180
+ Cl Cl146 1 0.85420107 0.43735031 0.85423287 1 -0.569614 0.224206 -0.321898 -0.45685 0.116033 1.080266 0.147
181
+ Cl Cl147 1 0.43733976 0.85420578 0.85422109 1 -0.569601 0.224209 -0.321946 -0.456936 0.116038 1.080311 0.147
182
+ Cl Cl148 1 0.85420463 0.85422962 0.43736426 1 -0.569782 0.224186 -0.321859 -0.456824 0.116017 1.080133 0.147
183
+ Cl Cl149 1 0.85422551 0.85421288 0.85421234 1 -0.580684 0.22467 -0.321892 -0.45683 0.116034 1.080246 0.147
184
+ O O150 1 0.56424161 0.99999881 0.99999877 1 -1.07662 0.000484 -0.134264 -0.147919 0.000233 2.564689 0.0
185
+ O O151 1 0.99999937 0.56424198 0.43576025 1 -1.08015 0.000484 -0.134277 -0.147933 0.000233 2.564695 0.0
186
+ O O152 1 0.00000224 0.43576037 0.56423842 1 -1.080023 0.000484 -0.134271 -0.148017 0.000233 2.564523 0.0
187
+ O O153 1 0.43575854 0.00000210 0.00000003 1 -1.076695 0.000484 -0.13425 -0.147928 0.000233 2.564574 0.0
188
+ O O154 1 0.43575747 0.00000371 0.56423705 1 -1.080057 0.000484 -0.134251 -0.14802 0.000233 2.564504 0.0
189
+ O O155 1 0.99999989 0.56424065 0.99999974 1 -1.076587 0.000484 -0.134253 -0.147865 0.000233 2.564561 0.0
190
+ O O156 1 0.00000193 0.43575954 0.99999749 1 -1.076554 0.000484 -0.134266 -0.147916 0.000233 2.564576 0.0
191
+ O O157 1 0.56424142 0.99999684 0.43576172 1 -1.080852 0.000484 -0.13426 -0.147898 0.000233 2.564757 0.0
192
+ O O158 1 0.99999994 0.99999711 0.43576082 1 -1.07655 0.000484 -0.134262 -0.147885 0.000233 2.564641 0.0
193
+ O O159 1 0.43575879 0.56423802 0.00000201 1 -1.084123 0.000484 -0.134243 -0.14798 0.000233 2.564554 0.0
194
+ O O160 1 0.56424248 0.43575947 0.99999798 1 -1.080096 0.000484 -0.134259 -0.147912 0.000233 2.564624 0.0
195
+ O O161 1 0.00000148 0.00000143 0.56423742 1 -1.076417 0.000484 -0.134245 -0.148013 0.000233 2.564532 0.0
qmof_database/relaxed_structures/qmof-6721074.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_La2H11C15O16
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.25421247
5
+ _cell_length_b 10.58094657
6
+ _cell_length_c 10.80036265
7
+ _cell_angle_alpha 87.99216802
8
+ _cell_angle_beta 84.86733581
9
+ _cell_angle_gamma 81.63576572
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural La2H11C15O16
12
+ _chemical_formula_sum 'La4 H22 C30 O32'
13
+ _cell_volume 1041.84887190
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ La La0 1 0.52028866 0.68316538 0.69368356 1 0 2.121622 0 1.662028 0 0 2.004524 0 2.152952 0 0 2.109627 0 2.052547 0 0 1.376872 1.924679 0 2.225671 0
49
+ La La1 1 0.47971255 0.31684757 0.30631822 1 0 2.121418 0 1.662421 0 0 2.004473 0 2.153083 0 0 2.109571 0 2.052683 0 0 1.376868 1.92461 0 2.225793 0
50
+ La La2 1 0.53805747 0.24415107 0.71730324 1 0 2.15061 0 1.74324 0 0 2.030213 0 2.25413 0 0 2.128022 0 2.156785 0 0 1.414099 1.955975 0 2.324224 0
51
+ La La3 1 0.46194157 0.75585514 0.28269535 1 0 2.150621 0 1.743142 0 0 2.030142 0 2.254187 0 0 2.127954 0 2.156848 0 0 1.414045 1.955892 0 2.324303 0
52
+ H H4 1 0.03664642 0.60730640 0.79415280 1 0 0.119553 0 0.935817 0 0 0.127811 0 0.997993 0 0 0.131906 0 0.995407 0 0 0.113879 0.124594 0 1.000688 0
53
+ H H5 1 0.96335464 0.39269403 0.20584313 1 0 0.119588 0 0.93584 0 0 0.127847 0 0.998011 0 0 0.13194 0 0.995426 0 0 0.1139 0.12463 0 1.000704 0
54
+ H H6 1 0.07883705 0.35619940 0.67713420 1 0 0.120498 0 0.927818 0 0 0.12932 0 0.988603 0 0 0.133692 0 0.98546 0 0 0.115436 0.125485 0 0.992407 0
55
+ H H7 1 0.92116846 0.64379457 0.32287649 1 0 0.120537 0 0.927796 0 0 0.129387 0 0.988539 0 0 0.13377 0 0.985388 0 0 0.115478 0.125554 0 0.992335 0
56
+ H H8 1 0.00211994 0.14577076 0.31425064 1 0 0.12362 0 0.919062 0 0 0.133855 0 0.976235 0 0 0.138084 0 0.97311 0 0 0.117857 0.130638 0 0.979025 0
57
+ H H9 1 0.99787358 0.85423522 0.68573360 1 0 0.123621 0 0.918949 0 0 0.133852 0 0.976145 0 0 0.138082 0 0.973017 0 0 0.117874 0.130643 0 0.978935 0
58
+ H H10 1 0.56918780 0.93254244 0.81505106 1 0 0.417102 0 0.896836 0 0 0.382657 0 0.967018 0 0 0.39442 0 0.950354 0 0 0.300442 0.374311 0 0.978801 0
59
+ H H11 1 0.43081745 0.06745899 0.18494725 1 0 0.417114 0 0.89683 0 0 0.382674 0 0.967003 0 0 0.394437 0 0.950341 0 0 0.30042 0.37433 0 0.97878 0
60
+ H H12 1 0.41242375 0.91886774 0.87784027 1 0 0.440521 0 0.808517 0 0 0.421213 0 0.863157 0 0 0.430693 0 0.852659 0 0 0.32868 0.414261 0 0.871021 0
61
+ H H13 1 0.58757853 0.08115193 0.12216294 1 0 0.440436 0 0.808712 0 0 0.421123 0 0.863346 0 0 0.4306 0 0.852853 0 0 0.328648 0.414162 0 0.871225 0
62
+ H H14 1 0.30307020 0.20270065 0.90572446 1 0 0.422847 0 0.838723 0 0 0.40213 0 0.899919 0 0 0.411449 0 0.889378 0 0 0.316998 0.395341 0 0.907372 0
63
+ H H15 1 0.69692344 0.79729887 0.09427583 1 0 0.422911 0 0.838695 0 0 0.402195 0 0.899883 0 0 0.411511 0 0.889308 0 0 0.317034 0.395405 0 0.907332 0
64
+ H H16 1 0.42240582 0.13580062 0.99072385 1 0 0.432623 0 0.864308 0 0 0.405238 0 0.921392 0 0 0.416799 0 0.904642 0 0 0.298709 0.396847 0 0.933536 0
65
+ H H17 1 0.57758921 0.86420370 0.00927702 1 0 0.432673 0 0.864218 0 0 0.405258 0 0.921344 0 0 0.41682 0 0.904592 0 0 0.298708 0.396862 0 0.933497 0
66
+ H H18 1 0.29857733 0.05394633 0.69230874 1 0 0.428611 0 0.848678 0 0 0.404359 0 0.909618 0 0 0.413671 0 0.896024 0 0 0.31285 0.397269 0 0.920074 0
67
+ H H19 1 0.70143474 0.94603293 0.30767621 1 0 0.428528 0 0.848555 0 0 0.404251 0 0.909732 0 0 0.413565 0 0.896136 0 0 0.312751 0.397153 0 0.920201 0
68
+ H H20 1 0.31493146 0.13961706 0.56832505 1 0 0.432918 0 0.869322 0 0 0.400458 0 0.936329 0 0 0.411672 0 0.920205 0 0 0.302768 0.392277 0 0.948111 0
69
+ H H21 1 0.68507211 0.86037477 0.43167110 1 0 0.432897 0 0.869311 0 0 0.400438 0 0.936321 0 0 0.411652 0 0.920198 0 0 0.30278 0.392258 0 0.9481 0
70
+ H H22 1 0.69448164 0.32073600 0.95239299 1 0 0.450116 0 0.801169 0 0 0.429586 0 0.859253 0 0 0.438416 0 0.848389 0 0 0.332055 0.423134 0 0.866381 0
71
+ H H23 1 0.30552503 0.67925681 0.04760377 1 0 0.450179 0 0.801133 0 0 0.429643 0 0.859227 0 0 0.438476 0 0.848323 0 0 0.332044 0.423192 0 0.866353 0
72
+ H H24 1 0.52620822 0.33528210 0.98651676 1 0 0.4519 0 0.842299 0 0 0.420347 0 0.907673 0 0 0.430915 0 0.892363 0 0 0.315019 0.412906 0 0.918398 0
73
+ H H25 1 0.47379553 0.66471560 0.01348741 1 0 0.451934 0 0.842267 0 0 0.420359 0 0.907666 0 0 0.43093 0 0.892353 0 0 0.315 0.412914 0 0.918398 0
74
+ C C26 1 0.75289805 0.61950005 0.86897617 1 0 0.629121 0 3.934335 0 0 0.583881 0 4.231298 0 0 0.617136 0 4.227466 0 0 0.194862 0.561372 0 4.232606 0
75
+ C C27 1 0.24709792 0.38050525 0.13102643 1 0 0.6289 0 3.934522 0 0 0.583668 0 4.231502 0 0 0.616922 0 4.227671 0 0 0.194729 0.561149 0 4.23282 0
76
+ C C28 1 0.87876517 0.56202843 0.94045533 1 0 -0.063097 0 3.729421 0 0 -0.050832 0 3.967042 0 0 -0.054939 0 3.985702 0 0 -0.01015 -0.048424 0 3.954653 0
77
+ C C29 1 0.12122861 0.43797682 0.05954466 1 0 -0.062795 0 3.729467 0 0 -0.050548 0 3.967091 0 0 -0.054655 0 3.985753 0 0 -0.01005 -0.048143 0 3.95471 0
78
+ C C30 1 0.02119136 0.56105717 0.88510178 1 0 -0.073176 0 3.695242 0 0 -0.107747 0 3.947927 0 0 -0.108184 0 3.965749 0 0 -0.07422 -0.108004 0 3.937407 0
79
+ C C31 1 0.97881050 0.43894524 0.11489861 1 0 -0.073354 0 3.695441 0 0 -0.107921 0 3.948133 0 0 -0.108357 0 3.965956 0 0 -0.074295 -0.108173 0 3.937606 0
80
+ C C32 1 0.14181400 0.49913732 0.94275829 1 0 -0.060572 0 3.719819 0 0 -0.05164 0 3.962837 0 0 -0.053815 0 3.978678 0 0 -0.005649 -0.049688 0 3.951536 0
81
+ C C33 1 0.85818308 0.50086131 0.05724547 1 0 -0.060517 0 3.719691 0 0 -0.051568 0 3.962717 0 0 -0.053744 0 3.978557 0 0 -0.005615 -0.049618 0 3.951408 0
82
+ C C34 1 0.28712782 0.49393371 0.86818996 1 0 0.72316 0 3.867456 0 0 0.67164 0 4.171733 0 0 0.709872 0 4.158918 0 0 0.237956 0.645773 0 4.178808 0
83
+ C C35 1 0.71287326 0.50606677 0.13180874 1 0 0.723326 0 3.867297 0 0 0.671734 0 4.171704 0 0 0.709957 0 4.158893 0 0 0.237949 0.645865 0 4.178777 0
84
+ C C36 1 0.78417457 0.38467072 0.65616172 1 0 0.651617 0 3.890568 0 0 0.607135 0 4.185079 0 0 0.64129 0 4.180569 0 0 0.209706 0.583757 0 4.186865 0
85
+ C C37 1 0.21582831 0.61532614 0.34385090 1 0 0.65128 0 3.890719 0 0 0.606782 0 4.185282 0 0 0.640941 0 4.180775 0 0 0.209597 0.583419 0 4.187038 0
86
+ C C38 1 0.89767376 0.44196245 0.57544238 1 0 -0.05257 0 3.724529 0 0 -0.042379 0 3.963809 0 0 -0.046835 0 3.982986 0 0 -0.00012 -0.039217 0 3.950934 0
87
+ C C39 1 0.10232448 0.55803637 0.42457423 1 0 -0.052397 0 3.724241 0 0 -0.042258 0 3.963446 0 0 -0.04672 0 3.982617 0 0 -0.000173 -0.039094 0 3.950559 0
88
+ C C40 1 0.04525710 0.41872306 0.59934879 1 0 -0.063235 0 3.663072 0 0 -0.098462 0 3.916441 0 0 -0.097993 0 3.932718 0 0 -0.065969 -0.099116 0 3.907847 0
89
+ C C41 1 0.95473758 0.58127766 0.40066803 1 0 -0.063463 0 3.663003 0 0 -0.098668 0 3.916493 0 0 -0.098205 0 3.932781 0 0 -0.066115 -0.099329 0 3.907897 0
90
+ C C42 1 0.14768947 0.47841612 0.52498893 1 0 -0.047033 0 3.687658 0 0 -0.036326 0 3.926415 0 0 -0.039156 0 3.94354 0 0 0.007278 -0.034772 0 3.915971 0
91
+ C C43 1 0.85231497 0.52157789 0.47502462 1 0 -0.046918 0 3.687629 0 0 -0.036405 0 3.926685 0 0 -0.039262 0 3.94387 0 0 0.007188 -0.034862 0 3.916238 0
92
+ C C44 1 0.30344531 0.46982693 0.55861510 1 0 0.707753 0 3.878793 0 0 0.657593 0 4.178457 0 0 0.694425 0 4.16907 0 0 0.240342 0.631458 0 4.185317 0
93
+ C C45 1 0.69656205 0.53016895 0.44139535 1 0 0.707698 0 3.87865 0 0 0.657548 0 4.178449 0 0 0.694369 0 4.169084 0 0 0.240319 0.631445 0 4.185259 0
94
+ C C46 1 0.72946104 0.13380876 0.41799681 1 0 0.660183 0 3.918263 0 0 0.61372 0 4.216411 0 0 0.649093 0 4.209232 0 0 0.218012 0.58953 0 4.220061 0
95
+ C C47 1 0.27053208 0.86619351 0.58199506 1 0 0.659981 0 3.918396 0 0 0.613651 0 4.216343 0 0 0.649013 0 4.209167 0 0 0.217888 0.589452 0 4.220021 0
96
+ C C48 1 0.86880311 0.06445852 0.46108721 1 0 -0.065894 0 3.73168 0 0 -0.054821 0 3.970308 0 0 -0.05915 0 3.988932 0 0 -0.001468 -0.051117 0 3.957688 0
97
+ C C49 1 0.13119342 0.93554279 0.53890442 1 0 -0.065685 0 3.731644 0 0 -0.054632 0 3.970197 0 0 -0.05894 0 3.988796 0 0 -0.001382 -0.050918 0 3.957569 0
98
+ C C50 1 0.00205612 0.08083823 0.39484061 1 0 -0.052227 0 3.648394 0 0 -0.08532 0 3.895695 0 0 -0.084652 0 3.911643 0 0 -0.063113 -0.087717 0 3.886443 0
99
+ C C51 1 0.99792982 0.91916774 0.60514426 1 0 -0.05237 0 3.648577 0 0 -0.085477 0 3.895905 0 0 -0.08481 0 3.911845 0 0 -0.063253 -0.087887 0 3.88667 0
100
+ C C52 1 0.13372823 0.01697732 0.43321325 1 0 -0.048192 0 3.694751 0 0 -0.037559 0 3.934656 0 0 -0.040133 0 3.951744 0 0 0.005239 -0.034782 0 3.922456 0
101
+ C C53 1 0.86626591 0.98302480 0.56676835 1 0 -0.048163 0 3.694942 0 0 -0.037513 0 3.93489 0 0 -0.040092 0 3.951988 0 0 0.005242 -0.034747 0 3.922713 0
102
+ C C54 1 0.27600306 0.04467663 0.36559694 1 0 0.707998 0 3.836255 0 0 0.653282 0 4.139665 0 0 0.689383 0 4.130111 0 0 0.247314 0.628454 0 4.1452 0
103
+ C C55 1 0.72399205 0.95532654 0.63439101 1 0 0.708038 0 3.836259 0 0 0.653189 0 4.139817 0 0 0.689303 0 4.130247 0 0 0.247264 0.628367 0 4.145369 0
104
+ O O56 1 0.77842131 0.67851008 0.76625916 1 0 -0.649448 0 1.936629 0 0 -0.611661 0 2.174356 0 0 -0.643235 0 2.170352 0 0 -0.366247 -0.588613 0 2.175915 0
105
+ O O57 1 0.22158381 0.32149236 0.23374281 1 0 -0.64936 0 1.936764 0 0 -0.611602 0 2.174498 0 0 -0.643177 0 2.170494 0 0 -0.366179 -0.588549 0 2.176058 0
106
+ O O58 1 0.62294844 0.60146977 0.90899416 1 0 -0.668195 0 2.043295 0 0 -0.618564 0 2.283286 0 0 -0.648274 0 2.27689 0 0 -0.341567 -0.597979 0 2.286934 0
107
+ O O59 1 0.37704189 0.39854310 0.09100389 1 0 -0.668233 0 2.043528 0 0 -0.618574 0 2.283426 0 0 -0.64828 0 2.277031 0 0 -0.341575 -0.597988 0 2.287072 0
108
+ O O60 1 0.33645826 0.38679609 0.81874823 1 0 -0.721959 0 2.04956 0 0 -0.674204 0 2.311088 0 0 -0.709713 0 2.301722 0 0 -0.393099 -0.647722 0 2.316822 0
109
+ O O61 1 0.66355290 0.61320248 0.18124973 1 0 -0.722007 0 2.049603 0 0 -0.674182 0 2.311135 0 0 -0.709689 0 2.301765 0 0 -0.393029 -0.647712 0 2.31689 0
110
+ O O62 1 0.34172857 0.59622528 0.85081891 1 0 -0.658819 0 2.029418 0 0 -0.614791 0 2.284034 0 0 -0.647146 0 2.27322 0 0 -0.357 -0.59175 0 2.290896 0
111
+ O O63 1 0.65827020 0.40377619 0.14918271 1 0 -0.65891 0 2.029311 0 0 -0.61489 0 2.283967 0 0 -0.647233 0 2.273148 0 0 -0.357049 -0.591847 0 2.290834 0
112
+ O O64 1 0.65344674 0.44991165 0.67140541 1 0 -0.757552 0 2.064018 0 0 -0.710985 0 2.332191 0 0 -0.749107 0 2.326533 0 0 -0.404504 -0.683081 0 2.335731 0
113
+ O O65 1 0.34655367 0.55008042 0.32860672 1 0 -0.757454 0 2.064285 0 0 -0.7109 0 2.332503 0 0 -0.749037 0 2.32687 0 0 -0.40443 -0.682996 0 2.33603 0
114
+ O O66 1 0.81151661 0.27392065 0.70339472 1 0 -0.616777 0 1.902461 0 0 -0.578293 0 2.125191 0 0 -0.606321 0 2.118556 0 0 -0.345248 -0.557867 0 2.129029 0
115
+ O O67 1 0.18847544 0.72607624 0.29662157 1 0 -0.616634 0 1.902375 0 0 -0.578149 0 2.125144 0 0 -0.606175 0 2.11851 0 0 -0.345196 -0.557727 0 2.128966 0
116
+ O O68 1 0.33787944 0.56809254 0.60316925 1 0 -0.652224 0 2.063439 0 0 -0.610919 0 2.322359 0 0 -0.64409 0 2.316636 0 0 -0.345218 -0.586767 0 2.327481 0
117
+ O O69 1 0.66213131 0.43190234 0.39683726 1 0 -0.652137 0 2.063203 0 0 -0.610853 0 2.322128 0 0 -0.644018 0 2.316407 0 0 -0.345214 -0.586708 0 2.327228 0
118
+ O O70 1 0.38922425 0.36358403 0.54182678 1 0 -0.747337 0 2.051692 0 0 -0.696386 0 2.315649 0 0 -0.732892 0 2.307836 0 0 -0.391702 -0.667621 0 2.320537 0
119
+ O O71 1 0.61078467 0.63640900 0.45818460 1 0 -0.747369 0 2.051717 0 0 -0.696398 0 2.315741 0 0 -0.732899 0 2.307927 0 0 -0.391673 -0.667656 0 2.320624 0
120
+ O O72 1 0.62580023 0.17719265 0.49872785 1 0 -0.728572 0 2.069572 0 0 -0.680274 0 2.331804 0 0 -0.717454 0 2.326473 0 0 -0.383786 -0.653444 0 2.3345 0
121
+ O O73 1 0.37419212 0.82280770 0.50126417 1 0 -0.728573 0 2.069582 0 0 -0.680355 0 2.33188 0 0 -0.717536 0 2.326548 0 0 -0.383825 -0.65352 0 2.33459 0
122
+ O O74 1 0.71519805 0.14657910 0.30202802 1 0 -0.659096 0 1.930249 0 0 -0.616954 0 2.161083 0 0 -0.645346 0 2.149839 0 0 -0.351179 -0.596527 0 2.168966 0
123
+ O O75 1 0.28479493 0.85341740 0.69796229 1 0 -0.659078 0 1.930267 0 0 -0.616967 0 2.161029 0 0 -0.645357 0 2.149789 0 0 -0.351106 -0.596541 0 2.168926 0
124
+ O O76 1 0.32555491 0.98211043 0.26743431 1 0 -0.688151 0 1.998883 0 0 -0.631366 0 2.233701 0 0 -0.663649 0 2.222076 0 0 -0.356898 -0.608014 0 2.241118 0
125
+ O O77 1 0.67444737 0.01788901 0.73255879 1 0 -0.688056 0 1.998929 0 0 -0.631207 0 2.233752 0 0 -0.663496 0 2.222132 0 0 -0.356772 -0.60785 0 2.241173 0
126
+ O O78 1 0.33749293 0.13130813 0.40796731 1 0 -0.656818 0 2.029853 0 0 -0.60449 0 2.27304 0 0 -0.635972 0 2.263893 0 0 -0.314919 -0.582365 0 2.278935 0
127
+ O O79 1 0.66249413 0.86869794 0.59202395 1 0 -0.657058 0 2.029987 0 0 -0.604625 0 2.273205 0 0 -0.636112 0 2.264047 0 0 -0.31496 -0.5825 0 2.27912 0
128
+ O O80 1 0.60590656 0.29215585 0.92844707 1 0 -0.883509 0 1.861601 0 0 -0.839015 0 2.058287 0 0 -0.863765 0 2.028617 0 0 -0.628932 -0.820918 0 2.078265 0
129
+ O O81 1 0.39409533 0.70783991 0.07155551 1 0 -0.883633 0 1.861558 0 0 -0.839094 0 2.058276 0 0 -0.863847 0 2.028563 0 0 -0.628907 -0.820988 0 2.078258 0
130
+ O O82 1 0.38384470 0.13202836 0.90747408 1 0 -0.854824 0 1.813337 0 0 -0.802943 0 1.984009 0 0 -0.825843 0 1.95436 0 0 -0.600585 -0.786131 0 2.00494 0
131
+ O O83 1 0.61615081 0.86797309 0.09252688 1 0 -0.85493 0 1.813231 0 0 -0.803013 0 1.983936 0 0 -0.825908 0 1.954252 0 0 -0.600633 -0.786196 0 2.004871 0
132
+ O O84 1 0.32511539 0.13553735 0.65965222 1 0 -0.869209 0 1.846463 0 0 -0.82225 0 2.034561 0 0 -0.846405 0 2.002844 0 0 -0.624015 -0.804457 0 2.058132 0
133
+ O O85 1 0.67490200 0.86444300 0.34034057 1 0 -0.869056 0 1.846297 0 0 -0.822062 0 2.034496 0 0 -0.84622 0 2.002783 0 0 -0.623937 -0.804264 0 2.058065 0
134
+ O O86 1 0.51036404 0.87023667 0.86261660 1 0 -0.85375 0 1.901391 0 0 -0.800601 0 2.087235 0 0 -0.826309 0 2.059323 0 0 -0.580587 -0.781763 0 2.106893 0
135
+ O O87 1 0.48963235 0.12977239 0.13738206 1 0 -0.853672 0 1.901621 0 0 -0.80053 0 2.087437 0 0 -0.82623 0 2.05953 0 0 -0.580555 -0.78169 0 2.107098 0
qmof_database/relaxed_structures/qmof-6adf485.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H6C24S4Br4N2O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 19.57020171
5
+ _cell_length_b 19.54342477
6
+ _cell_length_c 33.15157499
7
+ _cell_angle_alpha 79.51071548
8
+ _cell_angle_beta 79.39012030
9
+ _cell_angle_gamma 64.05169553
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H6C24S4Br4N2O13
12
+ _chemical_formula_sum 'Zn16 H24 C96 S16 Br16 N8 O52'
13
+ _cell_volume 11132.17114919
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 0.05340751 0.39835106 0.48023646 1 1.324716 0 0.675277 0.981412 0 2.338475 0
35
+ Zn Zn1 1 0.99092687 0.47625465 0.55898399 1 1.306553 0 0.663857 0.95149 0 2.37084 0
36
+ Zn Zn2 1 0.05237849 0.56823995 0.48289167 1 1.316522 0 0.668638 0.964524 0 2.359717 0
37
+ Zn Zn3 1 0.90395336 0.55888388 0.47487893 1 1.318558 0 0.670142 0.97071 0 2.349454 0
38
+ Zn Zn4 1 0.69049441 0.35088847 0.27208702 1 1.320715 0 0.674274 0.979208 0 2.331154 0
39
+ Zn Zn5 1 0.68208671 0.19842328 0.26658858 1 1.323098 0 0.675167 0.980355 0 2.343248 0
40
+ Zn Zn6 1 0.77369645 0.26132069 0.18918420 1 1.313147 0 0.670264 0.970884 0 2.355434 0
41
+ Zn Zn7 1 0.84812213 0.20103041 0.26960953 1 1.316058 0 0.668135 0.96123 0 2.364274 0
42
+ Zn Zn8 1 0.27459088 0.75792213 0.68931890 1 1.316723 0 0.671855 0.970704 0 2.342453 0
43
+ Zn Zn9 1 0.35138081 0.68994206 0.77054703 1 1.31542 0 0.669233 0.968615 0 2.362279 0
44
+ Zn Zn10 1 0.19559110 0.84553933 0.77234991 1 1.323194 0 0.67655 0.984024 0 2.353143 0
45
+ Zn Zn11 1 0.18509957 0.69362124 0.76597860 1 1.315484 0 0.666417 0.963895 0 2.352292 0
46
+ Zn Zn12 1 0.55360233 0.06633179 0.98326040 1 1.318331 0 0.673008 0.970502 0 2.349636 0
47
+ Zn Zn13 1 0.40020507 0.05319111 0.97909044 1 1.322071 0 0.676849 0.981119 0 2.345031 0
48
+ Zn Zn14 1 0.55829271 0.89995334 0.97751783 1 1.321909 0 0.675464 0.983313 0 2.352619 0
49
+ Zn Zn15 1 0.49268787 0.97685243 0.05986676 1 1.318062 0 0.672961 0.97156 0 2.347746 0
50
+ H H16 1 0.45601664 0.24820717 0.33920406 1 0.116913 0 0.121711 0.147075 0 0.967844 0
51
+ H H17 1 0.48504393 0.69557569 0.60168336 1 0.113137 0 0.121099 0.146628 0 0.969145 0
52
+ H H18 1 0.19935238 0.97139224 0.59956664 1 0.104676 0 0.11987 0.145439 0 0.969834 0
53
+ H H19 1 0.94195363 0.98253461 0.34926957 1 0.118716 0 0.118518 0.143412 0 0.972269 0
54
+ H H20 1 0.55612551 0.76575455 0.14512931 1 0.09021 0 0.12046 0.145867 0 0.970065 0
55
+ H H21 1 0.17562520 0.15538068 0.04485897 1 0.108129 0 0.121359 0.147224 0 0.968126 0
56
+ H H22 1 0.30414729 0.26555666 0.88637037 1 0.111251 0 0.120847 0.14666 0 0.968928 0
57
+ H H23 1 0.78508121 0.02085504 0.90809872 1 0.130984 0 0.120987 0.145768 0 0.968418 0
58
+ H H24 1 0.32194694 0.54925397 0.41278309 1 0.449702 0 0.314352 0.310353 0 0.930681 0
59
+ H H25 1 0.23448527 0.55054456 0.43713689 1 0.495043 0 0.300529 0.311851 0 0.975121 0
60
+ H H26 1 0.77742277 0.52696226 0.68371593 1 0.448746 0 0.313922 0.310182 0 0.933884 0
61
+ H H27 1 0.84508325 0.52135758 0.64043513 1 0.518862 0 0.300609 0.312601 0 0.975203 0
62
+ H H28 1 0.06074813 0.25922273 0.68627665 1 0.447065 0 0.313091 0.308505 0 0.933933 0
63
+ H H29 1 0.03270419 0.32865846 0.64425211 1 0.497735 0 0.301273 0.311445 0 0.971936 0
64
+ H H30 1 0.74181787 0.80771558 0.38205250 1 0.458916 0 0.316155 0.31176 0 0.930763 0
65
+ H H31 1 0.79473426 0.72970214 0.41545802 1 0.504587 0 0.306723 0.319572 0 0.96145 0
66
+ H H32 1 0.70597487 0.47289023 0.06245782 1 0.434458 0 0.314059 0.309728 0 0.930503 0
67
+ H H33 1 0.71922633 0.40557265 0.10590095 1 0.495345 0 0.301311 0.314743 0 0.965167 0
68
+ H H34 1 0.14666784 0.07412088 0.23153725 1 0.446388 0 0.315861 0.310906 0 0.930435 0
69
+ H H35 1 0.04758079 0.10588146 0.24173439 1 0.494755 0 0.304645 0.316601 0 0.965766 0
70
+ H H36 1 0.49429902 0.44790184 0.86725834 1 0.470785 0 0.317333 0.314652 0 0.931051 0
71
+ H H37 1 0.43705568 0.53239163 0.83856528 1 0.501193 0 0.308198 0.323674 0 0.960216 0
72
+ H H38 1 0.93228686 0.69910892 0.85730677 1 0.449118 0 0.315069 0.310631 0 0.932153 0
73
+ H H39 1 0.01938513 0.69678268 0.83132840 1 0.498729 0 0.306737 0.319838 0 0.960712 0
74
+ C C40 1 0.06356001 0.30967518 0.56298497 1 1.497636 0 0.20511 0.61268 0 4.216158 0
75
+ C C41 1 0.06737970 0.56840336 0.56793515 1 1.61308 0 0.218286 0.613235 0 4.157456 0
76
+ C C42 1 0.17927008 0.44308014 0.44082547 1 1.515663 0 0.20706 0.622528 0 4.195269 0
77
+ C C43 1 0.93546185 0.69184505 0.43634354 1 1.50696 0 0.206251 0.614769 0 4.212707 0
78
+ C C44 1 0.93122826 0.43213393 0.43174418 1 1.615129 0 0.220829 0.619144 0 4.154942 0
79
+ C C45 1 0.82220978 0.55980720 0.55983823 1 1.513735 0 0.206747 0.621151 0 4.195067 0
80
+ C C46 1 0.55897971 0.31923850 0.31116612 1 1.573451 0 0.218074 0.610064 0 4.214428 0
81
+ C C47 1 0.67902305 0.18595113 0.18123295 1 1.619523 0 0.217663 0.612591 0 4.193255 0
82
+ C C48 1 0.69044282 0.42915028 0.18664296 1 1.488686 0 0.207042 0.619898 0 4.201303 0
83
+ C C49 1 0.94078881 0.18608860 0.18939455 1 1.498737 0 0.204977 0.614347 0 4.213587 0
84
+ C C50 1 0.81430129 0.32283976 0.31745688 1 1.591805 0 0.220478 0.618349 0 4.145281 0
85
+ C C51 1 0.80552805 0.07575682 0.31093670 1 1.566209 0 0.218905 0.617483 0 4.195011 0
86
+ C C52 1 0.44130568 0.68340570 0.68877219 1 1.575236 0 0.21828 0.611693 0 4.210998 0
87
+ C C53 1 0.32169912 0.81171789 0.82018323 1 1.638001 0 0.21778 0.614142 0 4.220591 0
88
+ C C54 1 0.19508367 0.92493495 0.68729354 1 1.560724 0 0.218968 0.615081 0 4.201741 0
89
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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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102
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107
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109
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110
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111
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112
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114
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118
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+ C C111 1 0.63385646 0.59583274 0.10551501 1 -0.148014 0 -0.030257 -0.12373 0 4.037415 0
146
+ C C112 1 0.08659324 0.11984635 0.18129910 1 0.508419 0 0.106179 0.281466 0 4.126721 0
147
+ C C113 1 0.18134316 0.13467175 0.07732680 1 0.069814 0 -0.086482 -0.129294 0 3.961531 0
148
+ C C114 1 0.01551060 0.16292871 0.16592387 1 -0.080022 0 -0.047908 -0.261349 0 3.95928 0
149
+ C C115 1 0.25188183 0.09179292 0.09161601 1 -0.170957 0 -0.024818 -0.118174 0 3.980557 0
150
+ C C116 1 0.12123591 0.14587297 0.10979254 1 -0.193681 0 -0.020905 0.008297 0 4.110478 0
151
+ C C117 1 0.14704133 0.11087194 0.14842342 1 -0.185227 0 -0.029298 -0.123536 0 4.032341 0
152
+ C C118 1 0.35089093 0.84134690 0.84918474 1 0.084413 0 -0.01841 -0.086065 0 3.944795 0
153
+ C C119 1 0.40418990 0.89746153 0.90275749 1 0.120513 0 -0.01777 -0.085109 0 3.946509 0
154
+ C C120 1 0.36407998 0.90734080 0.83610933 1 -0.056423 0 -0.017889 0.045652 0 3.941306 0
155
+ C C121 1 0.39161479 0.83113465 0.91571262 1 -0.053812 0 -0.019183 0.044094 0 3.943475 0
156
+ C C122 1 0.39050472 0.93554636 0.86299165 1 -0.057252 0 -0.01865 0.045479 0 3.943405 0
157
+ C C123 1 0.36469239 0.80317351 0.88893880 1 0.004211 0 -0.018356 0.046114 0 3.942356 0
158
+ C C124 1 0.39464029 0.45173641 0.85271169 1 0.526819 0 0.10586 0.284493 0 4.138813 0
159
+ C C125 1 0.34416785 0.29048960 0.88618318 1 0.015668 0 -0.086975 -0.132601 0 3.954922 0
160
+ C C126 1 0.32933271 0.48918900 0.83157246 1 -0.109199 0 -0.050465 -0.264861 0 3.955985 0
161
+ C C127 1 0.40851616 0.25345702 0.90680206 1 -0.137108 0 -0.024141 -0.114247 0 3.981202 0
162
+ C C128 1 0.33897444 0.36249748 0.86595328 1 -0.193994 0 -0.020462 0.012258 0 4.094823 0
163
+ C C129 1 0.39939158 0.37875044 0.87197946 1 -0.120523 0 -0.030866 -0.127354 0 4.051962 0
164
+ C C130 1 0.94956794 0.79609817 0.85541530 1 0.52911 0 0.105543 0.282947 0 4.133193 0
165
+ C C131 1 0.80419679 0.96149031 0.90301864 1 0.004394 0 -0.085267 -0.128245 0 3.954433 0
166
+ C C132 1 0.99206630 0.83913328 0.83863330 1 -0.12719 0 -0.048001 -0.261917 0 3.957536 0
167
+ C C133 1 0.76199107 0.91950854 0.91943149 1 -0.156738 0 -0.024455 -0.11917 0 3.983763 0
168
+ C C134 1 0.87248482 0.91717231 0.87944388 1 -0.111538 0 -0.021417 0.007616 0 4.10003 0
169
+ C C135 1 0.88077477 0.84217805 0.87863762 1 -0.189719 0 -0.030601 -0.127063 0 4.051357 0
170
+ S S136 1 0.29199277 0.33126533 0.39597829 1 0.246767 0 0.053954 0.095061 0 2.75206 0
171
+ S S137 1 0.44438699 0.43376565 0.35479263 1 0.257227 0 0.073789 0.121327 0 2.753492 0
172
+ S S138 1 0.66496633 0.63004016 0.56066831 1 0.243027 0 0.054049 0.094884 0 2.750686 0
173
+ S S139 1 0.59956102 0.61341581 0.68826753 1 0.24198 0 0.07047 0.117029 0 2.751867 0
174
+ S S140 1 0.13194016 0.15290058 0.56125897 1 0.245186 0 0.060338 0.102883 0 2.742734 0
175
+ S S141 1 0.12623350 0.08178638 0.68823679 1 0.250833 0 0.072268 0.122029 0 2.766899 0
176
+ S S142 1 0.97032962 0.81412425 0.40142717 1 0.26251 0 0.055144 0.096032 0 2.744337 0
177
+ S S143 1 0.77113127 0.95278359 0.34593418 1 0.236432 0 0.071045 0.120181 0 2.761966 0
178
+ S S144 1 0.62236995 0.58611623 0.18576514 1 0.247892 0 0.058252 0.101664 0 2.755463 0
179
+ S S145 1 0.62092445 0.65142170 0.05838668 1 0.243159 0 0.071644 0.119065 0 2.750666 0
180
+ S S146 1 0.02300726 0.19083833 0.11269214 1 0.274657 0 0.055809 0.096973 0 2.751208 0
181
+ S S147 1 0.24551156 0.06468299 0.14469545 1 0.268702 0 0.072649 0.119485 0 2.742375 0
182
+ S S148 1 0.27515085 0.43611218 0.83604710 1 0.232134 0 0.047902 0.086624 0 2.740893 0
183
+ S S149 1 0.46296219 0.30561176 0.90187257 1 0.254781 0 0.072674 0.121389 0 2.779106 0
184
+ S S150 1 0.94870102 0.93315312 0.85155450 1 0.24747 0 0.056549 0.097421 0 2.737388 0
185
+ S S151 1 0.80490396 0.82613582 0.90653447 1 0.248933 0 0.072831 0.122182 0 2.776408 0
186
+ Br Br152 1 0.75468541 0.52857379 0.42160566 1 -0.00593 0 0.038377 -0.030844 0 1.516163 0
187
+ Br Br153 1 0.97277571 0.20154987 0.35016643 1 -0.00708 0 0.036319 -0.032719 0 1.520963 0
188
+ Br Br154 1 0.70678885 0.49257608 0.34177614 1 0.011558 0 0.042317 -0.022965 0 1.516721 0
189
+ Br Br155 1 0.05204590 0.28075211 0.39290265 1 0.008688 0 0.045723 -0.020228 0 1.512574 0
190
+ Br Br156 1 0.17517981 0.65198105 0.52449974 1 -0.004804 0 0.042258 -0.026318 0 1.525021 0
191
+ Br Br157 1 0.11248906 0.56275092 0.72368884 1 0.002077 0 0.040538 -0.02782 0 1.519052 0
192
+ Br Br158 1 0.20535322 0.74354503 0.58665137 1 0.004073 0 0.04463 -0.022212 0 1.51112 0
193
+ Br Br159 1 0.01232862 0.53845220 0.66393669 1 -0.011404 0 0.032075 -0.037485 0 1.517913 0
194
+ Br Br160 1 0.63818284 0.29330056 0.09969386 1 -0.011098 0 0.038562 -0.036226 0 1.537222 0
195
+ Br Br161 1 0.56955831 0.98965946 0.16265408 1 0.018674 0 0.044058 -0.015839 0 1.538185 0
196
+ Br Br162 1 0.61459030 0.21343138 0.02890174 1 0.017177 0 0.040563 -0.021057 0 1.540595 0
197
+ Br Br163 1 0.66457961 0.03385037 0.21594018 1 -0.005812 0 0.039713 -0.032201 0 1.508521 0
198
+ Br Br164 1 0.34711533 0.95606290 0.78171393 1 -0.009056 0 0.041499 -0.027051 0 1.444361 0
199
+ Br Br165 1 0.41100202 0.78126915 0.96968452 1 -0.007766 0 0.041726 -0.026732 0 1.447201 0
200
+ Br Br166 1 0.40934402 0.02435790 0.84648602 1 -0.013496 0 0.04092 -0.026194 0 1.439916 0
201
+ Br Br167 1 0.34509098 0.71484264 0.90580798 1 -0.013397 0 0.039466 -0.028038 0 1.440028 0
202
+ N N168 1 0.28020467 0.53092523 0.41531251 1 -1.260484 0 -0.582309 -0.591548 0 3.334214 0
203
+ N N169 1 0.79037626 0.54596994 0.65414113 1 -1.282731 0 -0.584006 -0.595072 0 3.344079 0
204
+ N N170 1 0.04644337 0.27356185 0.65711245 1 -1.276327 0 -0.585297 -0.595445 0 3.329261 0
205
+ N N171 1 0.78268168 0.78380316 0.40139464 1 -1.281253 0 -0.580651 -0.592091 0 3.337098 0
206
+ N N172 1 0.69021314 0.45986535 0.09265506 1 -1.246935 0 -0.582531 -0.589706 0 3.329197 0
207
+ N N173 1 0.09589186 0.08910248 0.22127486 1 -1.245297 0 -0.58112 -0.590833 0 3.332524 0
208
+ N N174 1 0.44447997 0.48131668 0.85547628 1 -1.286759 0 -0.579274 -0.593463 0 3.35405 0
209
+ N N175 1 0.97168509 0.72112832 0.85126016 1 -1.254926 0 -0.579716 -0.591594 0 3.336408 0
210
+ O O176 1 0.99989534 0.50049152 0.49919636 1 -1.229075 0 -0.577167 -1.023801 0 2.538132 0
211
+ O O177 1 0.08170646 0.31203667 0.52375132 1 -1.152741 0 -0.323356 -0.547231 0 2.334614 0
212
+ O O178 1 0.06567222 0.50328559 0.57890619 1 -1.161323 0 -0.314632 -0.542218 0 2.367054 0
213
+ O O179 1 0.15498474 0.50631406 0.45716472 1 -1.181916 0 -0.325212 -0.565014 0 2.327609 0
214
+ O O180 1 0.02566811 0.36885079 0.58307953 1 -1.177931 0 -0.322276 -0.553811 0 2.320792 0
215
+ O O181 1 0.14430645 0.39936243 0.44474323 1 -1.164119 0 -0.329688 -0.56099 0 2.337644 0
216
+ O O182 1 0.04608359 0.61121094 0.53475601 1 -1.162277 0 -0.311712 -0.537875 0 2.360369 0
217
+ O O183 1 0.00410229 0.66112616 0.44601246 1 -1.175904 0 -0.328577 -0.552529 0 2.333578 0
218
+ O O184 1 0.91193838 0.50396826 0.42770168 1 -1.164049 0 -0.315232 -0.545579 0 2.358396 0
219
+ O O185 1 0.88703296 0.66119597 0.44615511 1 -1.182771 0 -0.319949 -0.553386 0 2.318643 0
220
+ O O186 1 0.97394728 0.38291441 0.45748100 1 -1.158665 0 -0.310142 -0.537683 0 2.36077 0
221
+ O O187 1 0.88213874 0.52961487 0.57945525 1 -1.176881 0 -0.324224 -0.563551 0 2.329299 0
222
+ O O188 1 0.82206876 0.56896353 0.52046847 1 -1.185979 0 -0.330326 -0.562024 0 2.340836 0
223
+ O O189 1 0.74813453 0.25252187 0.24924072 1 -1.231095 0 -0.576879 -1.029455 0 2.53444 0
224
+ O O190 1 0.58675123 0.36891585 0.29882892 1 -1.163849 0 -0.318889 -0.545146 0 2.321498 0
225
+ O O191 1 0.63930126 0.20104580 0.21597752 1 -1.163697 0 -0.310308 -0.537632 0 2.337111 0
226
+ O O192 1 0.71889360 0.36881749 0.16740125 1 -1.172217 0 -0.321864 -0.561255 0 2.337575 0
227
+ O O193 1 0.58980526 0.24938990 0.30378046 1 -1.164314 0 -0.316049 -0.535883 0 2.30956 0
228
+ O O194 1 0.68538428 0.43000167 0.22578711 1 -1.171343 0 -0.329634 -0.559667 0 2.332877 0
229
+ O O195 1 0.74173968 0.19163857 0.16816185 1 -1.154971 0 -0.309733 -0.535897 0 2.327467 0
230
+ O O196 1 0.88259249 0.22876264 0.16995131 1 -1.171189 0 -0.3284 -0.554335 0 2.329103 0
231
+ O O197 1 0.86376775 0.28179777 0.29088001 1 -1.163517 0 -0.316441 -0.545926 0 2.367806 0
232
+ O O198 1 0.93767635 0.16232378 0.22850628 1 -1.175464 0 -0.321206 -0.554315 0 2.321366 0
233
+ O O199 1 0.74260955 0.34251500 0.32051264 1 -1.140684 0 -0.311251 -0.539006 0 2.367178 0
234
+ O O200 1 0.74330828 0.09817827 0.29486470 1 -1.170866 0 -0.322548 -0.556119 0 2.341019 0
235
+ O O201 1 0.84797996 0.11146527 0.30781537 1 -1.161044 0 -0.320529 -0.548774 0 2.317985 0
236
+ O O202 1 0.25232045 0.74717737 0.74967331 1 -1.231705 0 -0.57549 -1.028388 0 2.531525 0
237
+ O O203 1 0.38356261 0.72490908 0.66919253 1 -1.169226 0 -0.315872 -0.536813 0 2.313791 0
238
+ O O204 1 0.37085010 0.75336449 0.80335640 1 -1.161311 0 -0.310498 -0.537485 0 2.334393 0
239
+ O O205 1 0.18884461 0.92595658 0.72634840 1 -1.155233 0 -0.321508 -0.552899 0 2.348688 0
240
+ O O206 1 0.44000671 0.66124293 0.72764102 1 -1.156869 0 -0.321739 -0.549407 0 2.318198 0
241
+ O O207 1 0.22113049 0.86595490 0.66782719 1 -1.164236 0 -0.319951 -0.547874 0 2.310968 0
242
+ O O208 1 0.25130786 0.84857974 0.81568178 1 -1.167325 0 -0.307189 -0.534123 0 2.33377 0
243
+ O O209 1 0.09302951 0.86211606 0.79894144 1 -1.169077 0 -0.327351 -0.552824 0 2.329546 0
244
+ O O210 1 0.14078562 0.70145025 0.71447934 1 -1.161675 0 -0.313308 -0.541921 0 2.347422 0
245
+ O O211 1 0.09501915 0.74259454 0.80508458 1 -1.172707 0 -0.321852 -0.556894 0 2.319595 0
246
+ O O212 1 0.24895488 0.68145970 0.67032578 1 -1.158872 0 -0.312921 -0.541621 0 2.350639 0
247
+ O O213 1 0.34928094 0.59892734 0.80607175 1 -1.187649 0 -0.324505 -0.564992 0 2.337889 0
248
+ O O214 1 0.24462021 0.58919983 0.79021171 1 -1.179549 0 -0.332581 -0.564478 0 2.334111 0
249
+ O O215 1 0.50039598 0.99873531 0.99937517 1 -1.234623 0 -0.574505 -1.033576 0 2.529982 0
250
+ O O216 1 0.49911553 0.15594545 0.94543902 1 -1.171809 0 -0.319677 -0.545003 0 2.347828 0
251
+ O O217 1 0.38230750 0.98295644 0.95049452 1 -1.155059 0 -0.308386 -0.534841 0 2.323701 0
252
+ O O218 1 0.65938692 0.89394145 0.95338603 1 -1.178527 0 -0.321205 -0.549131 0 2.348728 0
253
+ O O219 1 0.38986366 0.14461955 0.93965751 1 -1.148145 0 -0.316895 -0.542786 0 2.310299 0
254
+ O O220 1 0.65674013 0.01176546 0.95531652 1 -1.165305 0 -0.317396 -0.539983 0 2.300646 0
255
+ O O221 1 0.50426860 0.89507073 0.93394104 1 -1.148658 0 -0.308169 -0.534604 0 2.328722 0
256
+ O O222 1 0.57061274 0.81125183 0.01907588 1 -1.141407 0 -0.321234 -0.553237 0 2.33529 0
257
+ O O223 1 0.56897357 0.00406571 0.07716931 1 -1.170511 0 -0.317061 -0.546618 0 2.405293 0
258
+ O O224 1 0.52727810 0.86751027 0.07903153 1 -1.159883 0 -0.316317 -0.537254 0 2.324174 0
259
+ O O225 1 0.54720477 0.11184282 0.03349108 1 -1.163466 0 -0.314934 -0.541731 0 2.408606 0
260
+ O O226 1 0.32344005 0.08488209 0.02697039 1 -1.177253 0 -0.317265 -0.541952 0 2.32276 0
261
+ O O227 1 0.38629977 0.02931327 0.08440017 1 -1.175315 0 -0.321667 -0.551692 0 2.319027 0
qmof_database/relaxed_structures/qmof-6c5262d.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH10C12(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.91194072
5
+ _cell_length_b 7.91193611
6
+ _cell_length_c 10.41169597
7
+ _cell_angle_alpha 112.33966969
8
+ _cell_angle_beta 112.33962975
9
+ _cell_angle_gamma 90.00071191
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH10C12(NO2)2
12
+ _chemical_formula_sum 'Ni2 H20 C24 N4 O8'
13
+ _cell_volume 549.58811747
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
+ Ni Ni0 1 0.99997153 0.00002804 0.00000049 1 0.796008 -1.813069 1.950983 -1.491 0.797131 -1.849864 2.333221 -1.626 0.895601 -1.92069 2.259909 -1.72 0.620103 0.721998 -1.768368 2.388146 -1.529
45
+ Ni Ni1 1 0.25002158 0.74997916 0.50000053 1 0.796625 1.812016 1.949347 1.49 0.798103 1.849473 2.330817 1.625 0.896807 1.920441 2.25706 1.72 0.620295 0.723539 1.768473 2.384914 1.529
46
+ H H2 1 0.19629249 0.87510664 0.24999994 1 0.001027 8e-06 0.976938 0.0 0.004977 -5e-06 1.050997 0.0 0.003282 -6e-06 1.0497 0.0 0.105768 0.006588 -0.0 1.05163 0.0
47
+ H H3 1 0.62497949 0.94627753 0.75002300 1 0.000819 7e-06 0.977174 0.0 0.004611 0.0 1.051396 0.0 0.00286 -0.0 1.050174 0.0 0.10571 0.006126 0.0 1.052153 0.0
48
+ H H4 1 0.05372508 0.37502055 0.24997645 1 0.000826 7e-06 0.977187 0.0 0.004567 0.0 1.051469 0.0 0.002812 -0.0 1.050253 0.0 0.105717 0.006083 0.0 1.052227 0.0
49
+ H H5 1 0.12489558 0.80370757 0.75000042 1 0.001029 7e-06 0.976924 0.0 0.004959 -5e-06 1.051007 0.0 0.003265 -6e-06 1.049709 0.0 0.105764 0.006566 -0.0 1.051653 0.0
50
+ H H6 1 0.69347461 0.07669874 0.10135549 1 0.086831 -0.000626 0.975229 -0.002 0.094285 -0.000433 1.041066 -0.001 0.096862 -0.000302 1.038768 -0.001 0.11825 0.092266 -0.000551 1.043102 -0.001
51
+ H H7 1 0.27485924 0.44360119 0.60146616 1 0.086568 0.000619 0.976131 0.002 0.094417 0.000428 1.04138 0.001 0.096987 0.0003 1.039118 0.001 0.118441 0.09243 0.00055 1.043304 0.001
52
+ H H8 1 0.40785253 0.02482326 0.10144224 1 0.086285 -0.000629 0.975775 -0.002 0.093912 -0.000432 1.041447 -0.001 0.096467 -0.000301 1.039224 -0.001 0.118648 0.092006 -0.00055 1.043195 -0.001
53
+ H H9 1 0.32670435 0.15781736 0.60135880 1 0.086788 0.000618 0.975065 0.002 0.094461 0.000427 1.040576 0.001 0.096975 0.000299 1.038417 0.001 0.118443 0.092477 0.00055 1.042459 0.001
54
+ H H10 1 0.55639905 0.72514110 0.39853363 1 0.086566 0.000617 0.976137 0.002 0.094418 0.000428 1.041383 0.001 0.096988 0.0003 1.03912 0.001 0.118439 0.09243 0.00055 1.043309 0.001
55
+ H H11 1 0.97517493 0.59214714 0.89855859 1 0.086249 -0.000627 0.975781 -0.002 0.093903 -0.000432 1.041425 -0.001 0.096456 -0.000301 1.039213 -0.001 0.118647 0.091998 -0.00055 1.043178 -0.001
56
+ H H12 1 0.84218252 0.67329725 0.39864119 1 0.086764 0.000616 0.975083 0.002 0.094448 0.000427 1.040582 0.001 0.096962 0.000299 1.038424 0.001 0.118433 0.092465 0.00055 1.042465 0.001
57
+ H H13 1 0.92330051 0.30652484 0.89864458 1 0.086834 -0.000627 0.975231 -0.002 0.094288 -0.000433 1.041074 -0.001 0.096864 -0.000302 1.038776 -0.001 0.118262 0.092268 -0.000551 1.043109 -0.001
58
+ H H14 1 0.45442842 0.28785226 0.09728197 1 0.123817 -0.000339 0.971884 0.0 0.12947 -0.000337 1.038125 0.0 0.13465 -0.000218 1.034753 0.0 0.108684 0.125533 -0.000451 1.040887 0.0
59
+ H H15 1 0.05960736 0.20448782 0.59740111 1 0.123201 0.000338 0.973274 0.0 0.129142 0.000337 1.039112 0.0 0.134305 0.000218 1.035754 0.0 0.109014 0.125165 0.00045 1.041853 0.0
60
+ H H16 1 0.64282699 0.80954457 0.09734407 1 0.122934 -0.000338 0.973054 0.0 0.129605 -0.000337 1.038187 0.0 0.134771 -0.000219 1.034836 0.0 0.108882 0.125616 -0.000452 1.041025 0.0
61
+ H H17 1 0.53794035 0.39282302 0.59733123 1 0.12387 0.000337 0.971609 0.0 0.129971 0.000334 1.037291 0.0 0.135138 0.000217 1.033905 0.0 0.109079 0.126042 0.00045 1.040068 0.0
62
+ H H18 1 0.79551083 0.94039083 0.40259759 1 0.123203 0.000339 0.973275 0.0 0.129143 0.000337 1.039115 0.0 0.134306 0.000218 1.035758 0.0 0.109015 0.125165 0.00045 1.041859 0.0
63
+ H H19 1 0.19045272 0.35716920 0.90265366 1 0.122937 -0.000338 0.973051 0.0 0.129624 -0.000337 1.038159 0.0 0.134797 -0.000219 1.034803 0.0 0.108882 0.125635 -0.000452 1.040998 0.0
64
+ H H20 1 0.60717834 0.46205949 0.40266964 1 0.123845 0.000337 0.971661 0.0 0.129957 0.000334 1.037327 0.0 0.135125 0.000217 1.033941 0.0 0.109069 0.126028 0.00045 1.040105 0.0
65
+ H H21 1 0.71214544 0.54556977 0.90271640 1 0.123848 -0.000338 0.971878 0.0 0.12949 -0.000337 1.038128 0.0 0.134672 -0.000218 1.034754 0.0 0.108677 0.12555 -0.000451 1.0409 0.0
66
+ C C22 1 0.56576117 0.43423970 0.00000093 1 0.107576 0.007891 3.742015 0.009 0.120308 0.002751 3.965966 0.003 0.125364 0.002512 3.985189 0.003 0.015417 0.116232 0.003553 3.953903 0.004
67
+ C C23 1 0.81590253 0.31578146 0.50002749 1 0.105811 -0.007816 3.742693 -0.009 0.119335 -0.002708 3.966267 -0.003 0.124366 -0.00249 3.985571 -0.003 0.015712 0.115313 -0.00356 3.954194 -0.004
68
+ C C24 1 0.43412894 0.56586982 0.99999951 1 0.102713 0.008089 3.748983 0.009 0.116963 0.002851 3.971985 0.003 0.121986 0.002583 3.991279 0.003 0.014916 0.113148 0.00356 3.959716 0.004
69
+ C C25 1 0.68421941 0.18409769 0.49997234 1 0.105745 -0.007815 3.742708 -0.009 0.119363 -0.002709 3.966204 -0.003 0.124396 -0.00249 3.985507 -0.003 0.015724 0.115339 -0.00356 3.954132 -0.004
70
+ C C26 1 0.05694318 0.87505336 0.25002501 1 0.557302 1.8e-05 3.89772 0.0 0.4957 1.5e-05 4.217288 0.0 0.532998 0.0 4.213255 0.0 0.134075 0.469123 0.0 4.217873 0.0
71
+ C C27 1 0.62502032 0.80692330 0.75003644 1 0.559359 -3e-06 3.896803 0.0 0.497972 7e-06 4.21612 0.0 0.535342 3e-06 4.212026 0.0 0.134941 0.471286 -2e-06 4.21697 0.0
72
+ C C28 1 0.19307857 0.37497805 0.24996325 1 0.559342 -3e-06 3.896992 0.0 0.49798 6e-06 4.216324 0.0 0.535353 3e-06 4.212226 0.0 0.134894 0.471294 -3e-06 4.217176 0.0
73
+ C C29 1 0.12494705 0.94305767 0.74997604 1 0.557275 2e-05 3.897704 0.0 0.49567 1.6e-05 4.217284 0.0 0.532969 0.0 4.213249 0.0 0.134065 0.469092 0.0 4.217869 0.0
74
+ C C30 1 0.68728875 0.17926463 0.05456697 1 0.117756 0.007929 3.691187 0.01 0.08935 0.0018 3.947437 0.003 0.097768 0.002163 3.965232 0.003 0.043708 0.083098 0.00189 3.936411 0.003
75
+ C C31 1 0.12549720 0.43735795 0.55470322 1 0.117127 -0.007863 3.690389 -0.01 0.088463 -0.001777 3.946955 -0.003 0.096838 -0.002142 3.964864 -0.003 0.04356 0.081864 -0.001888 3.93635 -0.003
76
+ C C32 1 0.36722568 0.87547773 0.05460966 1 0.117488 0.008039 3.691702 0.01 0.088634 0.001841 3.948542 0.003 0.097028 0.002199 3.966395 0.003 0.043288 0.082122 0.001896 3.937784 0.003
77
+ C C33 1 0.42929332 0.11722760 0.55460154 1 0.116097 -0.007819 3.691047 -0.01 0.087318 -0.001755 3.948054 -0.003 0.095686 -0.002132 3.965969 -0.003 0.042886 0.08063 -0.001892 3.93788 -0.003
78
+ C C34 1 0.56264141 0.87450235 0.44529610 1 0.117169 -0.007856 3.690248 -0.01 0.088492 -0.001777 3.946842 -0.003 0.096868 -0.002142 3.964752 -0.003 0.043592 0.081897 -0.001888 3.936231 -0.003
79
+ C C35 1 0.12452005 0.63277231 0.94538974 1 0.117582 0.008032 3.691702 0.01 0.088707 0.00184 3.948537 0.003 0.097094 0.002199 3.966395 0.003 0.043292 0.082199 0.001896 3.937772 0.003
80
+ C C36 1 0.88277257 0.57070795 0.44539841 1 0.116102 -0.007812 3.691046 -0.01 0.08731 -0.001755 3.948047 -0.003 0.095677 -0.002132 3.965962 -0.003 0.042878 0.080623 -0.001892 3.937871 -0.003
81
+ C C37 1 0.82073598 0.31271131 0.94543369 1 0.117791 0.007934 3.691238 0.01 0.089373 0.0018 3.947491 0.003 0.09779 0.002163 3.965285 0.003 0.043687 0.083121 0.00189 3.936465 0.003
82
+ C C38 1 0.55792938 0.29792441 0.05357558 1 -0.153235 -0.007637 3.677328 -0.009 -0.169071 -0.002392 3.921193 -0.003 -0.176239 -0.002351 3.939098 -0.003 -0.078899 -0.164637 -0.002535 3.910555 -0.004
83
+ C C39 1 0.00585425 0.30803860 0.55375141 1 -0.151165 0.007568 3.678841 0.009 -0.167741 0.00236 3.922564 0.003 -0.174942 0.002326 3.94059 0.003 -0.079225 -0.163083 0.002539 3.91166 0.004
84
+ C C40 1 0.49559235 0.75581405 0.05366132 1 -0.150537 -0.007756 3.679693 -0.01 -0.167636 -0.002431 3.923067 -0.003 -0.174781 -0.002388 3.940973 -0.003 -0.078727 -0.163195 -0.002541 3.912306 -0.004
85
+ C C41 1 0.54799820 0.24559151 0.55366079 1 -0.151846 0.007566 3.67677 0.009 -0.168416 0.002372 3.920886 0.003 -0.175581 0.002332 3.938841 0.003 -0.07897 -0.163937 0.002539 3.910278 0.004
86
+ C C42 1 0.69196080 0.99414526 0.44624791 1 -0.151186 0.007563 3.678769 0.009 -0.167782 0.00236 3.922485 0.003 -0.174985 0.002326 3.940511 0.003 -0.079258 -0.163124 0.002539 3.911582 0.004
87
+ C C43 1 0.24418282 0.50440484 0.94633659 1 -0.150557 -0.007755 3.679662 -0.01 -0.167669 -0.002431 3.923036 -0.003 -0.17482 -0.002389 3.940948 -0.003 -0.07871 -0.163228 -0.002541 3.912279 -0.004
88
+ C C44 1 0.75440869 0.45200245 0.44633900 1 -0.151855 0.007567 3.676799 0.009 -0.168406 0.002372 3.92093 0.003 -0.175573 0.002333 3.938887 0.003 -0.07897 -0.163928 0.002539 3.910323 0.004
89
+ C C45 1 0.70207586 0.44206881 0.94642449 1 -0.153288 -0.007642 3.677442 -0.009 -0.169104 -0.002392 3.921289 -0.003 -0.176273 -0.002351 3.939192 -0.003 -0.078879 -0.164671 -0.002535 3.91065 -0.004
90
+ N N46 1 0.81590651 0.18409260 0.00000039 1 -0.300164 -0.051513 3.347138 -0.076 -0.253086 -0.032706 3.6312 -0.049 -0.281461 -0.027202 3.651743 -0.042 -0.333176 -0.233329 -0.036336 3.617698 -0.054
91
+ N N47 1 0.06601170 0.56591246 0.50003249 1 -0.298411 0.051053 3.346311 0.075 -0.25129 0.03252 3.629998 0.049 -0.279864 0.027133 3.650698 0.042 -0.333027 -0.231726 0.036373 3.616549 0.054
92
+ N N48 1 0.18399627 0.81600305 0.99999971 1 -0.298819 -0.05174 3.349151 -0.076 -0.250966 -0.032838 3.632085 -0.05 -0.279348 -0.027295 3.652711 -0.042 -0.332999 -0.231137 -0.036376 3.61853 -0.054
93
+ N N49 1 0.43408717 0.93398760 0.49996687 1 -0.298438 0.051055 3.346254 0.075 -0.251331 0.03252 3.629968 0.049 -0.279906 0.027133 3.65067 0.042 -0.333061 -0.231768 0.036373 3.61652 0.054
94
+ O O50 1 0.93940397 0.93752999 0.16406596 1 -0.557055 -0.047365 2.087027 -0.074 -0.527409 -0.030864 2.362204 -0.05 -0.567027 -0.023741 2.356018 -0.04 -0.307862 -0.495996 -0.036997 2.364539 -0.059
95
+ O O51 1 0.47653015 0.68944545 0.66407378 1 -0.558036 0.04754 2.087462 0.074 -0.528897 0.030986 2.362793 0.051 -0.568596 0.023813 2.356335 0.04 -0.308438 -0.497649 0.036904 2.365138 0.059
96
+ O O52 1 0.22450810 0.22642663 0.16399296 1 -0.557248 -0.047185 2.088116 -0.073 -0.527532 -0.030948 2.362764 -0.051 -0.567322 -0.023824 2.356497 -0.04 -0.308134 -0.49635 -0.036907 2.365135 -0.059
97
+ O O53 1 0.18750311 0.97445351 0.66401048 1 -0.55745 0.047895 2.087785 0.075 -0.527776 0.031158 2.362821 0.051 -0.567355 0.023937 2.356549 0.04 -0.30801 -0.496253 0.036932 2.364885 0.059
98
+ O O54 1 0.31055695 0.52346933 0.33592735 1 -0.558042 0.047543 2.087454 0.074 -0.52891 0.030987 2.362749 0.051 -0.568615 0.023813 2.3563 0.04 -0.30844 -0.497663 0.036905 2.365098 0.059
99
+ O O55 1 0.77357485 0.77549219 0.83600715 1 -0.557281 -0.04719 2.087959 -0.073 -0.527588 -0.03095 2.362626 -0.051 -0.567382 -0.023825 2.356363 -0.04 -0.308181 -0.496404 -0.03691 2.364999 -0.059
100
+ O O56 1 0.02554846 0.81250255 0.33599338 1 -0.557444 0.047896 2.087756 0.075 -0.527805 0.031159 2.362824 0.051 -0.567378 0.023938 2.356544 0.04 -0.308022 -0.496283 0.036933 2.364888 0.059
101
+ O O57 1 0.06246999 0.06059540 0.83593441 1 -0.557057 -0.047363 2.087049 -0.074 -0.527406 -0.030863 2.362214 -0.05 -0.567025 -0.02374 2.35603 -0.04 -0.30787 -0.495993 -0.036996 2.36455 -0.059
qmof_database/relaxed_structures/qmof-6d0ce1c.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH7C7NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.06902583
5
+ _cell_length_b 9.06675237
6
+ _cell_length_c 13.62480197
7
+ _cell_angle_alpha 89.99998177
8
+ _cell_angle_beta 89.99973072
9
+ _cell_angle_gamma 106.92040873
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH7C7NO6
12
+ _chemical_formula_sum 'Cu4 H28 C28 N4 O24'
13
+ _cell_volume 835.45261768
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 0.85000306 0.15689926 0.93585695 1 0.935076 -0.706263 1.783585 -0.538 0.920005 -0.794341 2.179903 -0.654 1.007358 -0.854166 2.111414 -0.736 0.726733 0.863717 -0.750395 2.228329 -0.598
45
+ Cu Cu1 1 0.64999595 0.34310307 0.43585505 1 0.935095 -0.706259 1.783545 -0.538 0.920065 -0.79435 2.179885 -0.654 1.007378 -0.854169 2.111382 -0.736 0.726734 0.863754 -0.750391 2.22829 -0.598
46
+ Cu Cu2 1 0.14999612 0.84310237 0.06414305 1 0.935128 -0.706271 1.783532 -0.538 0.920066 -0.794348 2.179875 -0.654 1.007412 -0.854172 2.111366 -0.736 0.726756 0.863788 -0.750396 2.228256 -0.598
47
+ Cu Cu3 1 0.35000420 0.65689739 0.56414569 1 0.935117 -0.70626 1.783528 -0.538 0.920062 -0.794352 2.17991 -0.654 1.007402 -0.854168 2.111364 -0.736 0.726748 0.863756 -0.750389 2.2283 -0.598
48
+ H H4 1 0.58864539 0.36783336 0.02190855 1 0.128272 -0.000272 0.94902 0.0 0.132356 -0.000244 1.016668 0.0 0.13548 -0.000154 1.015462 0.0 0.114654 0.12985 -0.000324 1.01805 -0.001
49
+ H H5 1 0.91135100 0.13215976 0.52190884 1 0.12826 -0.000274 0.949043 0.0 0.132351 -0.000244 1.016682 0.0 0.13548 -0.000154 1.015462 0.0 0.114643 0.129846 -0.000324 1.018065 -0.001
50
+ H H6 1 0.41135635 0.63216015 0.97808924 1 0.128199 -0.00027 0.949026 0.0 0.132339 -0.000244 1.016636 0.0 0.13547 -0.000154 1.015408 0.0 0.114612 0.129831 -0.000324 1.018018 -0.001
51
+ H H7 1 0.08864775 0.86784071 0.47809115 1 0.128273 -0.000273 0.949045 0.0 0.132367 -0.000244 1.016678 0.0 0.135496 -0.000154 1.015454 0.0 0.114647 0.12986 -0.000324 1.018061 -0.001
52
+ H H8 1 0.16559024 0.24701870 0.25930923 1 0.128543 -0.001082 0.944989 -0.001 0.134852 -0.000865 1.009541 -0.001 0.139261 -0.000571 1.005883 -0.001 0.11744 0.131522 -0.00114 1.012516 -0.001
53
+ H H9 1 0.33440507 0.25299180 0.75930748 1 0.12841 -0.001086 0.944946 -0.001 0.134719 -0.000865 1.009496 -0.001 0.139126 -0.000571 1.005834 -0.001 0.117408 0.131389 -0.001141 1.012464 -0.001
54
+ H H10 1 0.83441327 0.75297943 0.74069004 1 0.128484 -0.001086 0.944997 -0.001 0.13477 -0.000865 1.009575 -0.001 0.139175 -0.000571 1.005917 -0.001 0.117411 0.131443 -0.001141 1.012542 -0.001
55
+ H H11 1 0.66558848 0.74700985 0.24069398 1 0.128431 -0.001084 0.944918 -0.001 0.134736 -0.000865 1.009464 -0.001 0.139144 -0.000571 1.005803 -0.001 0.117414 0.131407 -0.001141 1.012432 -0.001
56
+ H H12 1 0.30191834 0.27528377 0.90544616 1 0.099356 -0.001155 0.937739 -0.002 0.10737 -0.001007 0.997856 -0.002 0.110173 -0.000699 0.995054 -0.001 0.125147 0.105003 -0.001261 1.000382 -0.002
57
+ H H13 1 0.19807787 0.22470667 0.40544489 1 0.099374 -0.001152 0.937681 -0.002 0.107361 -0.001007 0.99783 -0.002 0.110163 -0.000699 0.995032 -0.001 0.125153 0.104998 -0.001261 1.000354 -0.002
58
+ H H14 1 0.69808155 0.72470860 0.09455458 1 0.09938 -0.001152 0.937749 -0.002 0.107365 -0.001007 0.997885 -0.002 0.110168 -0.000699 0.995085 -0.001 0.125134 0.104998 -0.001261 1.000408 -0.002
59
+ H H15 1 0.80192334 0.77528917 0.59455731 1 0.09935 -0.001156 0.937698 -0.002 0.107331 -0.001007 0.997857 -0.002 0.110133 -0.000699 0.995058 -0.001 0.125135 0.104967 -0.001261 1.000382 -0.002
60
+ H H16 1 0.48525096 0.01238357 0.89390524 1 0.425818 -0.000253 0.880475 0.0 0.398958 -0.000988 0.938375 -0.001 0.412207 -0.000675 0.919761 -0.001 0.292172 0.38956 -0.001236 0.951616 -0.002
61
+ H H17 1 0.01474925 0.48762074 0.39390731 1 0.425909 -0.000252 0.880333 0.0 0.39905 -0.000988 0.938232 -0.001 0.412298 -0.000675 0.919615 -0.001 0.292265 0.389651 -0.001235 0.951476 -0.002
62
+ H H18 1 0.51474867 0.98761920 0.10609402 1 0.425874 -0.000254 0.880404 0.0 0.39902 -0.000987 0.938293 -0.001 0.412269 -0.000675 0.919677 -0.001 0.292213 0.389622 -0.001235 0.951535 -0.002
63
+ H H19 1 0.98524950 0.51237973 0.60609269 1 0.42587 -0.00025 0.880393 0.0 0.399015 -0.000988 0.938286 -0.001 0.412264 -0.000675 0.919669 -0.001 0.292241 0.389616 -0.001236 0.951532 -0.002
64
+ H H20 1 0.63090856 0.06697640 0.79814880 1 0.41523 0.000659 0.888511 0.001 0.3841 -9.6e-05 0.959509 0.0 0.397244 0.000112 0.940829 0.0 0.289976 0.374825 -0.000291 0.972709 0.0
65
+ H H21 1 0.86909467 0.43302629 0.29815002 1 0.415234 0.000662 0.888561 0.001 0.384105 -9.6e-05 0.959516 0.0 0.397251 0.000111 0.940832 0.0 0.290011 0.374829 -0.000291 0.972718 0.0
66
+ H H22 1 0.36909107 0.93302638 0.20185046 1 0.415212 0.00066 0.888564 0.001 0.384081 -9.6e-05 0.959543 0.0 0.397226 0.000111 0.94086 0.0 0.289995 0.374806 -0.000291 0.972743 0.0
67
+ H H23 1 0.13090505 0.56697302 0.70184925 1 0.415236 0.000658 0.88853 0.001 0.384105 -9.6e-05 0.959509 0.0 0.397249 0.000112 0.940828 0.0 0.290011 0.374828 -0.000291 0.972711 0.0
68
+ H H24 1 0.81828747 0.41428995 0.84507399 1 0.43035 7.8e-05 0.867776 0.0 0.40395 5.1e-05 0.92555 0.0 0.414591 5.9e-05 0.910135 0.0 0.292459 0.396328 2.1e-05 0.936554 0.0
69
+ H H25 1 0.68171237 0.08571610 0.34507500 1 0.430382 7.9e-05 0.867738 0.0 0.403995 5.1e-05 0.925491 0.0 0.414635 5.9e-05 0.910076 0.0 0.292472 0.396374 2.1e-05 0.936493 0.0
70
+ H H26 1 0.18171357 0.58571282 0.15492454 1 0.430382 8.2e-05 0.867734 0.0 0.403983 5e-05 0.925506 0.0 0.414623 5.9e-05 0.910092 0.0 0.292458 0.396361 2.1e-05 0.93651 0.0
71
+ H H27 1 0.31828911 0.91428782 0.65492500 1 0.430391 7.8e-05 0.867722 0.0 0.404006 5e-05 0.925473 0.0 0.414645 5.9e-05 0.910061 0.0 0.29249 0.396385 2.1e-05 0.936475 0.0
72
+ H H28 1 0.01948625 0.47314460 0.89885703 1 0.428348 3e-05 0.840023 0.0 0.405502 5.1e-05 0.905672 0.0 0.415019 4.3e-05 0.891808 0.0 0.300497 0.398888 3.3e-05 0.915226 0.0
73
+ H H29 1 0.48051303 0.02685739 0.39885732 1 0.428347 2.9e-05 0.840029 0.0 0.405499 5.1e-05 0.905676 0.0 0.415016 4.4e-05 0.891813 0.0 0.300497 0.398885 3.3e-05 0.915231 0.0
74
+ H H30 1 0.98051479 0.52685817 0.10114224 1 0.42835 2.7e-05 0.840041 0.0 0.4055 5.1e-05 0.90568 0.0 0.415017 4.3e-05 0.891817 0.0 0.300492 0.398888 3.3e-05 0.915233 0.0
75
+ H H31 1 0.51948660 0.97314539 0.60114268 1 0.428329 2.7e-05 0.840053 0.0 0.40548 5.1e-05 0.905706 0.0 0.414997 4.3e-05 0.891842 0.0 0.300486 0.398867 3.3e-05 0.915258 0.0
76
+ C C32 1 0.05598874 0.20372701 0.11314431 1 0.07437 0.008064 3.780388 0.004 0.074454 0.003155 4.042221 0.001 0.076287 0.004483 4.059896 0.002 0.10605 0.07378 0.001991 4.02852 0.0
77
+ C C33 1 0.44401148 0.29627809 0.61314302 1 0.074394 0.008009 3.780627 0.004 0.074445 0.003155 4.042418 0.001 0.076279 0.004483 4.060093 0.002 0.106067 0.073771 0.00199 4.028714 0.0
78
+ C C34 1 0.94401238 0.79627229 0.88685496 1 0.074489 0.007993 3.780356 0.004 0.074524 0.003156 4.042189 0.001 0.076357 0.004484 4.059865 0.002 0.106087 0.073849 0.001991 4.028493 0.0
79
+ C C35 1 0.55598542 0.70372123 0.38685845 1 0.0744 0.008043 3.780623 0.004 0.074461 0.003155 4.042421 0.001 0.076292 0.004484 4.060093 0.002 0.106091 0.073787 0.00199 4.02872 0.0
80
+ C C36 1 0.43822668 0.32370159 0.04971318 1 -0.087337 -0.009147 3.63545 -0.011 -0.112352 -0.004633 3.883788 -0.006 -0.116147 -0.003906 3.902168 -0.005 -0.060414 -0.110231 -0.005274 3.872366 -0.007
81
+ C C37 1 0.06177101 0.17629909 0.54971285 1 -0.0874 -0.009109 3.635622 -0.011 -0.112392 -0.004633 3.883948 -0.006 -0.116184 -0.003906 3.902334 -0.005 -0.060405 -0.110271 -0.005273 3.872531 -0.007
82
+ C C38 1 0.56177401 0.67629655 0.95028462 1 -0.087237 -0.009092 3.635521 -0.011 -0.112309 -0.004633 3.883821 -0.006 -0.116098 -0.003906 3.902199 -0.005 -0.060355 -0.110187 -0.005274 3.872399 -0.007
83
+ C C39 1 0.93822774 0.82370138 0.45028788 1 -0.087423 -0.009131 3.635616 -0.011 -0.112396 -0.004632 3.883953 -0.006 -0.116185 -0.003906 3.902337 -0.005 -0.060409 -0.110275 -0.005273 3.872536 -0.007
84
+ C C40 1 0.84381395 0.13414069 0.14097275 1 0.626071 0.006321 3.892889 0.005 0.575005 0.000939 4.194565 0.001 0.610354 0.000695 4.188439 0.0 0.216472 0.550501 0.001068 4.198023 0.001
85
+ C C41 1 0.65618266 0.36587058 0.64096701 1 0.626014 0.006333 3.892824 0.005 0.574994 0.000941 4.194436 0.001 0.610329 0.000695 4.18834 0.0 0.216439 0.550487 0.001069 4.197893 0.001
86
+ C C42 1 0.15618761 0.86585976 0.85902652 1 0.626029 0.006331 3.892922 0.005 0.57503 0.000938 4.194505 0.001 0.610372 0.000695 4.188393 0.0 0.21649 0.550524 0.001068 4.19797 0.001
87
+ C C43 1 0.34381935 0.63413103 0.35903519 1 0.626067 0.006333 3.892844 0.005 0.575017 0.00094 4.194482 0.001 0.610365 0.000696 4.188362 0.0 0.216485 0.550511 0.00107 4.197939 0.001
88
+ C C44 1 0.39941792 0.31685924 0.15038552 1 0.004403 -0.00014 3.669909 -0.003 0.023892 -0.001541 3.898337 -0.003 0.022378 0.000473 3.913805 -0.001 0.012685 0.024297 -0.002972 3.88897 -0.004
89
+ C C45 1 0.10057963 0.18314347 0.65038436 1 0.004485 -0.000184 3.6699 -0.003 0.023875 -0.001538 3.898421 -0.003 0.022353 0.000474 3.913887 -0.001 0.012707 0.02428 -0.00297 3.889054 -0.004
90
+ C C46 1 0.60058126 0.68314238 0.84961448 1 0.00443 -0.000208 3.669982 -0.003 0.023915 -0.00154 3.898401 -0.003 0.022396 0.000474 3.913868 -0.001 0.012697 0.024319 -0.002971 3.889036 -0.004
91
+ C C47 1 0.89941912 0.81685700 0.34961638 1 0.004563 -0.000149 3.669805 -0.003 0.023887 -0.00154 3.898407 -0.003 0.022364 0.000474 3.913874 -0.001 0.012728 0.024295 -0.002971 3.889037 -0.004
92
+ C C48 1 0.56160266 0.37071777 0.22532218 1 0.659085 0.004807 3.851467 0.005 0.614256 -4.6e-05 4.146142 0.0 0.652118 0.000275 4.137881 0.0 0.221767 0.588266 -0.000566 4.151977 0.0
93
+ C C49 1 0.93839248 0.12928056 0.72532021 1 0.659104 0.004814 3.851394 0.005 0.614242 -4.8e-05 4.146135 0.0 0.652122 0.000274 4.137851 0.0 0.221785 0.588256 -0.000566 4.151973 0.0
94
+ C C50 1 0.43840085 0.62928036 0.77467782 1 0.659043 0.004816 3.851404 0.005 0.614223 -4.6e-05 4.146067 0.0 0.652088 0.000274 4.137804 0.0 0.221719 0.588232 -0.000566 4.151903 0.0
95
+ C C51 1 0.06160441 0.87071877 0.27467906 1 0.659098 0.00481 3.851448 0.005 0.614281 -4.7e-05 4.146169 0.0 0.652157 0.000275 4.137889 0.0 0.221793 0.588287 -0.000566 4.152007 0.0
96
+ C C52 1 0.20430922 0.25484618 0.18205008 1 -0.074426 -0.004833 3.652372 -0.005 -0.109312 -0.002345 3.899265 -0.003 -0.109438 -0.00224 3.913731 -0.003 -0.058533 -0.109403 -0.00259 3.889258 -0.003
97
+ C C53 1 0.29568607 0.24515877 0.68204622 1 -0.07432 -0.004791 3.652285 -0.005 -0.109121 -0.002346 3.899094 -0.003 -0.109241 -0.00224 3.913566 -0.003 -0.05853 -0.10922 -0.00259 3.889115 -0.003
98
+ C C54 1 0.79569287 0.74515196 0.81795066 1 -0.074427 -0.004782 3.65248 -0.005 -0.109277 -0.002346 3.899344 -0.003 -0.109399 -0.00224 3.913817 -0.003 -0.058525 -0.10937 -0.00259 3.889344 -0.003
99
+ C C55 1 0.70431171 0.75484286 0.31795524 1 -0.074312 -0.004822 3.652217 -0.005 -0.109079 -0.002345 3.899044 -0.003 -0.109194 -0.002241 3.913502 -0.003 -0.058506 -0.109175 -0.00259 3.889055 -0.003
100
+ C C56 1 0.28066376 0.27132948 0.98452403 1 0.153985 0.008581 3.632846 0.005 0.124162 0.002104 3.897726 0.001 0.133256 0.004027 3.912916 0.002 0.059822 0.11824 0.000543 3.887539 -0.001
101
+ C C57 1 0.21933289 0.22866766 0.48452345 1 0.154026 0.008524 3.632766 0.005 0.124231 0.002104 3.897628 0.001 0.133321 0.004026 3.91282 0.002 0.059837 0.118308 0.000543 3.887442 -0.001
102
+ C C58 1 0.71933596 0.72866983 0.01547523 1 0.153897 0.008502 3.632913 0.005 0.124103 0.002105 3.897788 0.001 0.133196 0.004027 3.91298 0.002 0.05982 0.118185 0.000544 3.887593 -0.001
103
+ C C59 1 0.78066779 0.77133048 0.51547875 1 0.153994 0.008566 3.632777 0.005 0.12421 0.002105 3.897641 0.001 0.133298 0.004027 3.912837 0.002 0.05981 0.118286 0.000543 3.887458 -0.001
104
+ N N60 1 0.09399962 0.21336642 0.01591936 1 -0.323554 -0.073705 3.37709 -0.097 -0.294587 -0.051535 3.693017 -0.073 -0.322969 -0.040962 3.711833 -0.062 -0.346678 -0.276868 -0.057665 3.679486 -0.077
105
+ N N61 1 0.40599981 0.28663435 0.51591743 1 -0.323589 -0.073672 3.377162 -0.097 -0.294638 -0.051534 3.693098 -0.073 -0.323007 -0.040961 3.711895 -0.062 -0.346666 -0.276909 -0.057663 3.679553 -0.077
106
+ N N62 1 0.90600486 0.78663055 0.98408137 1 -0.323589 -0.073671 3.376984 -0.097 -0.29459 -0.051536 3.69288 -0.073 -0.322971 -0.040961 3.711691 -0.062 -0.346715 -0.276871 -0.057665 3.679343 -0.077
107
+ N N63 1 0.59399849 0.71336497 0.48408330 1 -0.323658 -0.073694 3.377105 -0.097 -0.294717 -0.051536 3.693063 -0.073 -0.323093 -0.040964 3.711859 -0.062 -0.346723 -0.276989 -0.057665 3.679518 -0.077
108
+ O O64 1 0.72118060 0.10571813 0.06679714 1 -0.620443 -0.069641 2.094639 -0.101 -0.578629 -0.047996 2.368719 -0.075 -0.620877 -0.036062 2.359294 -0.061 -0.319599 -0.549878 -0.055901 2.375033 -0.083
109
+ O O65 1 0.77881596 0.39428757 0.56679624 1 -0.620329 -0.069644 2.094577 -0.101 -0.578564 -0.047991 2.368647 -0.075 -0.620796 -0.036059 2.359217 -0.061 -0.319571 -0.549808 -0.055895 2.374953 -0.083
110
+ O O66 1 0.27882000 0.89428348 0.93320359 1 -0.620417 -0.069653 2.094591 -0.101 -0.578653 -0.047998 2.368691 -0.075 -0.6209 -0.036063 2.359265 -0.061 -0.319594 -0.549903 -0.055905 2.374999 -0.083
111
+ O O67 1 0.22118181 0.60571406 0.43320376 1 -0.620354 -0.069642 2.094666 -0.101 -0.578563 -0.047992 2.368752 -0.075 -0.620808 -0.036059 2.359316 -0.061 -0.319579 -0.549808 -0.055897 2.375056 -0.083
112
+ O O68 1 0.79446518 0.10546317 0.22777187 1 -0.552676 -0.019756 1.974257 -0.026 -0.505172 -0.008987 2.192833 -0.013 -0.531714 -0.00398 2.186629 -0.006 -0.286943 -0.485237 -0.015101 2.196139 -0.02
113
+ O O69 1 0.70553593 0.39455822 0.72777335 1 -0.552733 -0.019763 1.974102 -0.026 -0.505214 -0.008989 2.192623 -0.013 -0.531751 -0.003979 2.18643 -0.006 -0.28694 -0.485272 -0.015108 2.195924 -0.02
114
+ O O70 1 0.20553497 0.89453729 0.77222813 1 -0.552673 -0.019755 1.974304 -0.026 -0.505191 -0.008986 2.192845 -0.013 -0.531726 -0.003979 2.186641 -0.006 -0.286961 -0.485258 -0.0151 2.196155 -0.02
115
+ O O71 1 0.29446740 0.60544684 0.27222812 1 -0.55276 -0.019767 1.973991 -0.026 -0.505234 -0.008989 2.192538 -0.013 -0.531783 -0.00398 2.186351 -0.006 -0.286972 -0.485291 -0.015108 2.195837 -0.02
116
+ O O72 1 0.50089316 0.34113620 0.31410080 1 -0.614994 -0.079847 2.123883 -0.113 -0.592543 -0.048862 2.42259 -0.076 -0.63659 -0.035202 2.414614 -0.059 -0.324462 -0.562794 -0.05851 2.4279 -0.085
117
+ O O73 1 0.99910338 0.15886418 0.81410161 1 -0.615032 -0.079848 2.123834 -0.113 -0.592547 -0.04886 2.422518 -0.076 -0.636613 -0.035201 2.41455 -0.059 -0.324488 -0.562787 -0.058506 2.427803 -0.085
118
+ O O74 1 0.49910752 0.65886194 0.68589847 1 -0.614982 -0.079847 2.123839 -0.113 -0.592527 -0.04886 2.422545 -0.076 -0.636583 -0.035201 2.414568 -0.059 -0.32443 -0.562778 -0.058509 2.427851 -0.085
119
+ O O75 1 0.00089202 0.84113863 0.18589913 1 -0.615028 -0.07984 2.123819 -0.113 -0.59257 -0.048856 2.42252 -0.076 -0.636629 -0.035198 2.414543 -0.059 -0.324477 -0.562826 -0.058504 2.427831 -0.085
120
+ O O76 1 0.73643661 0.43644485 0.19814505 1 -0.603622 0.001009 1.955811 0.0 -0.551161 0.0008 2.173381 0.0 -0.576874 0.001359 2.164174 0.001 -0.30011 -0.533926 0.00025 2.179801 -0.001
121
+ O O77 1 0.76356198 0.06355815 0.69814572 1 -0.603636 0.001008 1.955902 0.0 -0.551145 0.000803 2.173482 0.0 -0.576862 0.001361 2.164269 0.001 -0.300104 -0.533916 0.000251 2.179903 -0.001
122
+ O O78 1 0.26356831 0.56355327 0.80185348 1 -0.603623 0.001004 1.95583 0.0 -0.551151 0.0008 2.173369 0.0 -0.576865 0.001359 2.164163 0.001 -0.3001 -0.533917 0.00025 2.17979 -0.001
123
+ O O79 1 0.23643386 0.93644580 0.30185574 1 -0.603648 0.001009 1.955894 0.0 -0.551161 0.000801 2.173439 0.0 -0.576878 0.001359 2.164228 0.001 -0.300128 -0.533929 0.00025 2.179862 -0.001
124
+ O O80 1 0.59855305 0.09649371 0.86613368 1 -0.800291 -0.064389 1.987327 -0.09 -0.766623 -0.04411 2.215369 -0.065 -0.80107 -0.033798 2.176673 -0.054 -0.587045 -0.743225 -0.050831 2.242281 -0.071
125
+ O O81 1 0.90144605 0.40351459 0.36613482 1 -0.800411 -0.06439 1.987312 -0.09 -0.766749 -0.044108 2.21532 -0.065 -0.801182 -0.033797 2.176616 -0.054 -0.587173 -0.743345 -0.050828 2.242231 -0.071
126
+ O O82 1 0.40144605 0.90351138 0.13386632 1 -0.800339 -0.064384 1.987348 -0.09 -0.766665 -0.044108 2.215338 -0.065 -0.801118 -0.033796 2.176655 -0.054 -0.587099 -0.743271 -0.050829 2.242249 -0.071
127
+ O O83 1 0.09855172 0.59648704 0.63386518 1 -0.800364 -0.064386 1.987309 -0.09 -0.766702 -0.044107 2.215329 -0.065 -0.801141 -0.033796 2.176619 -0.054 -0.587149 -0.743298 -0.050827 2.242232 -0.071
128
+ O O84 1 0.87950529 0.42017560 0.91061175 1 -0.831546 0.000962 1.816063 0.0 -0.78851 0.000496 1.997315 -0.001 -0.810069 0.000886 1.966396 0.0 -0.592115 -0.773246 0.000144 2.018281 -0.001
129
+ O O85 1 0.62049310 0.07982450 0.41061291 1 -0.83159 0.000958 1.816073 0.0 -0.788542 0.000496 1.997293 -0.001 -0.810099 0.000887 1.966373 0.0 -0.592116 -0.77327 0.000143 2.018251 -0.001
130
+ O O86 1 0.12049390 0.57982603 0.08938751 1 -0.831603 0.000958 1.81609 0.0 -0.788542 0.000496 1.997304 -0.001 -0.8101 0.000887 1.96638 0.0 -0.592111 -0.773278 0.000143 2.018262 -0.001
131
+ O O87 1 0.37950847 0.92017596 0.58938709 1 -0.831591 0.000964 1.816077 0.0 -0.78854 0.000496 1.997301 -0.001 -0.8101 0.000886 1.966378 0.0 -0.592126 -0.77327 0.000143 2.018258 -0.001
qmof_database/relaxed_structures/qmof-6ebffae.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH14C14(N2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.74406519
5
+ _cell_length_b 8.86128404
6
+ _cell_length_c 12.99950990
7
+ _cell_angle_alpha 90.00103458
8
+ _cell_angle_beta 89.99945836
9
+ _cell_angle_gamma 97.70289993
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH14C14(N2O)4
12
+ _chemical_formula_sum 'Co2 H28 C28 N16 O8'
13
+ _cell_volume 884.00751330
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Co Co0 1 0.99999873 0.99999825 0.00000073 1 1.189186 -2.86915 2.068743 -2.631 1.168493 -2.849343 2.484893 -2.67 1.227149 -2.884709 2.412923 -2.734 0.72256 1.119627 -2.812855 2.539434 -2.604
45
+ Co Co1 1 0.00000159 0.50000051 0.49999775 1 1.189221 -2.869177 2.068248 -2.631 1.1685 -2.849412 2.484364 -2.67 1.227158 -2.88476 2.412402 -2.734 0.722582 1.119625 -2.812936 2.538897 -2.604
46
+ H H2 1 0.65198608 0.93553493 0.95884035 1 0.417205 -0.000191 0.890438 -0.001 0.385209 -0.00043 0.956185 -0.001 0.39641 -0.000222 0.940258 -0.001 0.290745 0.377141 -0.000645 0.96752 -0.001
47
+ H H3 1 0.34802918 0.56447145 0.45884195 1 0.417095 -0.000192 0.89057 -0.001 0.385058 -0.000431 0.956376 -0.001 0.396265 -0.000222 0.940441 -0.001 0.290658 0.376981 -0.000646 0.967723 -0.001
48
+ H H4 1 0.34801553 0.06446371 0.04115961 1 0.417236 -0.000191 0.890395 -0.001 0.385229 -0.00043 0.956167 -0.001 0.39643 -0.000221 0.940241 -0.001 0.29074 0.377161 -0.000645 0.967505 -0.001
49
+ H H5 1 0.65197176 0.43553173 0.54115802 1 0.417106 -0.000191 0.890542 -0.001 0.385069 -0.000431 0.956351 -0.001 0.396274 -0.000222 0.94042 -0.001 0.290668 0.376993 -0.000646 0.967695 -0.001
50
+ H H6 1 0.66834251 0.05439282 0.05360307 1 0.421132 -0.000358 0.884086 -0.001 0.388541 -0.000593 0.950212 -0.001 0.400221 -0.000371 0.93368 -0.001 0.289153 0.380056 -0.0008 0.962102 -0.002
51
+ H H7 1 0.33164529 0.44558925 0.55360242 1 0.42111 -0.000358 0.884079 -0.001 0.388496 -0.000593 0.950238 -0.001 0.400182 -0.000371 0.933695 -0.001 0.289165 0.380002 -0.0008 0.962138 -0.002
52
+ H H8 1 0.33165247 0.94560461 0.94639766 1 0.421149 -0.000357 0.884078 -0.001 0.388565 -0.000593 0.950189 -0.001 0.400246 -0.000371 0.933656 -0.001 0.289196 0.380076 -0.0008 0.962083 -0.002
53
+ H H9 1 0.66835274 0.55441162 0.44639832 1 0.421124 -0.000357 0.884061 -0.001 0.388518 -0.000593 0.950204 -0.001 0.400205 -0.000371 0.933661 -0.001 0.289163 0.380025 -0.0008 0.962102 -0.002
54
+ H H10 1 0.52227918 0.77231770 0.50496011 1 0.301126 2e-06 0.918969 0.0 0.279102 -1.2e-05 0.981963 0.0 0.288003 -7e-06 0.975212 0.0 0.315817 0.272886 -1.8e-05 0.986644 0.0
55
+ H H11 1 0.47773884 0.72768819 0.00495721 1 0.301274 1e-06 0.918554 0.0 0.2792 -1.2e-05 0.981633 0.0 0.288103 -7e-06 0.97488 0.0 0.315823 0.27298 -1.8e-05 0.986325 0.0
56
+ H H12 1 0.47772678 0.22768440 0.49504063 1 0.30115 2e-06 0.918893 0.0 0.279088 -1.2e-05 0.981938 0.0 0.28799 -7e-06 0.975186 0.0 0.315814 0.272871 -1.8e-05 0.986613 0.0
57
+ H H13 1 0.52225986 0.27230815 0.99504199 1 0.301259 2e-06 0.918577 0.0 0.279159 -1.2e-05 0.981684 0.0 0.28806 -7e-06 0.974933 0.0 0.315827 0.272945 -1.8e-05 0.986369 0.0
58
+ H H14 1 0.26022752 0.84102130 0.56984291 1 0.097932 4.9e-05 0.951682 0.0 0.104808 5.3e-05 1.018219 0.0 0.107336 8.5e-05 1.015412 0.0 0.124948 0.103109 3e-05 1.019928 0.0
59
+ H H15 1 0.73976894 0.65895843 0.06984699 1 0.098008 5e-05 0.95166 0.0 0.104812 5.3e-05 1.018279 0.0 0.107345 8.5e-05 1.015463 0.0 0.124927 0.103115 2.8e-05 1.019991 0.0
60
+ H H16 1 0.73977471 0.15898190 0.43015552 1 0.097953 5e-05 0.951596 0.0 0.104803 5.3e-05 1.01817 0.0 0.107331 8.5e-05 1.015363 0.0 0.124955 0.103101 3e-05 1.019876 0.0
61
+ H H17 1 0.26022733 0.34103901 0.93015375 1 0.097942 4.9e-05 0.951708 0.0 0.104786 5.3e-05 1.01829 0.0 0.107319 8.5e-05 1.015476 0.0 0.124918 0.10309 2.8e-05 1.020003 0.0
62
+ H H18 1 0.23007086 0.88033277 0.75975580 1 0.127343 0.000247 0.964359 0.0 0.138118 0.000185 1.02197 0.0 0.140716 0.000166 1.022802 0.0 0.111166 0.136337 0.000217 1.021673 0.0
63
+ H H19 1 0.76992290 0.61967028 0.25975688 1 0.127406 0.000247 0.964365 0.0 0.138186 0.000185 1.02197 0.0 0.140782 0.000166 1.022806 0.0 0.111187 0.136404 0.000217 1.021667 0.0
64
+ H H20 1 0.76993026 0.11966246 0.24024340 1 0.127361 0.000244 0.964306 0.0 0.138127 0.000185 1.021922 0.0 0.140725 0.000166 1.022753 0.0 0.111156 0.136345 0.000217 1.021625 0.0
65
+ H H21 1 0.23007514 0.38033059 0.74024386 1 0.127353 0.00025 0.964407 0.0 0.13813 0.000185 1.022023 0.0 0.140727 0.000166 1.022856 0.0 0.111175 0.136348 0.000217 1.02172 0.0
66
+ H H22 1 0.75805737 0.77847855 0.79552130 1 0.12315 0.000286 0.971364 0.0 0.133255 0.000219 1.030254 0.0 0.135552 0.000195 1.031365 0.0 0.108894 0.131688 0.000244 1.029777 0.0
67
+ H H23 1 0.24192088 0.72151030 0.29551408 1 0.12324 0.000285 0.971213 0.0 0.133228 0.000219 1.030221 0.0 0.135528 0.000196 1.031338 0.0 0.108883 0.131663 0.000245 1.029733 0.0
68
+ H H24 1 0.24194568 0.22152125 0.20448021 1 0.123193 0.000287 0.971314 0.0 0.13329 0.000219 1.030211 0.0 0.13559 0.000195 1.031327 0.0 0.108911 0.131723 0.000244 1.029734 0.0
69
+ H H25 1 0.75807586 0.27849056 0.70448589 1 0.123271 0.000287 0.971217 0.0 0.133281 0.000219 1.030196 0.0 0.135581 0.000196 1.031311 0.0 0.108886 0.131711 0.000245 1.029707 0.0
70
+ H H26 1 0.77039914 0.74764202 0.60324072 1 0.100607 0.000251 0.951596 0.0 0.106707 0.000211 1.020019 0.0 0.109117 0.000226 1.01739 0.0 0.126731 0.105104 0.000193 1.021534 0.0
71
+ H H27 1 0.22960182 0.75234643 0.10323554 1 0.100631 0.000249 0.951643 0.0 0.106732 0.000211 1.020054 0.0 0.10914 0.000226 1.017424 0.0 0.1267 0.105131 0.000192 1.021567 0.0
72
+ H H28 1 0.22960325 0.25236231 0.39676078 1 0.10065 0.000247 0.951513 0.0 0.106712 0.000211 1.019979 0.0 0.109121 0.000226 1.01735 0.0 0.126741 0.105107 0.000193 1.021491 0.0
73
+ H H29 1 0.77039559 0.24764989 0.89676366 1 0.100626 0.000252 0.951641 0.0 0.106742 0.000211 1.020027 0.0 0.109153 0.000226 1.017396 0.0 0.12671 0.105133 0.000192 1.02157 0.0
74
+ C C30 1 0.00063854 0.55482142 0.74675897 1 0.490811 0.021291 3.991185 0.011 0.461038 0.004074 4.282989 -0.002 0.487867 0.00423 4.293679 -0.001 0.302584 0.441553 0.004044 4.275803 -0.002
75
+ C C31 1 0.99941299 0.94517747 0.24673888 1 0.491205 0.021288 3.990937 0.011 0.461478 0.004078 4.282702 -0.002 0.488305 0.004229 4.293382 -0.001 0.302777 0.441984 0.004045 4.275529 -0.002
76
+ C C32 1 0.99936048 0.44517719 0.25323792 1 0.490879 0.021293 3.99114 0.011 0.461078 0.004076 4.282934 -0.002 0.487908 0.004227 4.293626 -0.001 0.302623 0.441591 0.004045 4.275742 -0.002
77
+ C C33 1 0.00058861 0.05482117 0.75326263 1 0.491462 0.021304 3.990771 0.011 0.461711 0.004074 4.282547 -0.002 0.488542 0.004225 4.293224 -0.001 0.302859 0.442215 0.004044 4.275369 -0.002
78
+ C C34 1 0.99756377 0.67049458 0.90418328 1 0.500587 0.009993 3.98042 0.002 0.46998 -0.002028 4.269829 -0.008 0.498462 -0.001968 4.276654 -0.007 0.303687 0.449429 -0.001863 4.265582 -0.008
79
+ C C35 1 0.00246525 0.82950170 0.40416644 1 0.500938 0.010003 3.980994 0.002 0.470306 -0.00201 4.270425 -0.008 0.498782 -0.001953 4.27725 -0.007 0.303804 0.44974 -0.001846 4.266164 -0.008
80
+ C C36 1 0.00243928 0.32950521 0.09581361 1 0.500537 0.009994 3.980402 0.002 0.469893 -0.002027 4.269822 -0.008 0.498373 -0.001969 4.276652 -0.007 0.303616 0.449344 -0.001865 4.265579 -0.008
81
+ C C37 1 0.99753404 0.17050828 0.59583660 1 0.501093 0.010022 3.980761 0.002 0.470427 -0.00201 4.270212 -0.008 0.498907 -0.001951 4.277029 -0.007 0.303855 0.449857 -0.001842 4.265948 -0.008
82
+ C C38 1 0.36691539 0.83340634 0.62339230 1 0.160264 8.1e-05 3.674636 0.0 0.118095 2.3e-05 3.933309 0.0 0.130271 7.6e-05 3.948024 0.0 0.053322 0.110378 -4e-05 3.922871 0.0
83
+ C C39 1 0.63308684 0.66659392 0.12339240 1 0.160144 8.1e-05 3.674561 0.0 0.118025 2.3e-05 3.933231 0.0 0.1302 7.7e-05 3.947943 0.0 0.053295 0.110304 -4.1e-05 3.922806 0.0
84
+ C C40 1 0.63308605 0.16659117 0.37660766 1 0.160286 8.3e-05 3.674538 0.0 0.118126 2.3e-05 3.93322 0.0 0.1303 7.6e-05 3.947937 0.0 0.053276 0.110411 -4e-05 3.922776 0.0
85
+ C C41 1 0.36690927 0.33340238 0.87660834 1 0.16022 8e-05 3.674604 0.0 0.118074 2.3e-05 3.933255 0.0 0.130244 7.6e-05 3.947972 0.0 0.05333 0.110352 -4.1e-05 3.922835 0.0
86
+ C C42 1 0.35118645 0.85181885 0.72758179 1 -0.256061 1e-06 3.691104 0.0 -0.273586 3.2e-05 3.946726 0.0 -0.288008 7.2e-05 3.967548 0.0 -0.102202 -0.264746 -3e-05 3.933671 0.0
87
+ C C43 1 0.64880974 0.64817900 0.22758693 1 -0.256244 -0.0 3.691024 0.0 -0.273794 3.3e-05 3.946634 0.0 -0.288214 7.5e-05 3.967455 0.0 -0.102235 -0.26495 -3.1e-05 3.933573 0.0
88
+ C C44 1 0.64881515 0.14817979 0.27241818 1 -0.256153 3e-06 3.691123 0.0 -0.27367 3.3e-05 3.94675 0.0 -0.288098 7.6e-05 3.967566 0.0 -0.102185 -0.26483 -3.1e-05 3.933697 0.0
89
+ C C45 1 0.35118653 0.35181844 0.77241381 1 -0.256222 -3e-06 3.691103 0.0 -0.273753 3.3e-05 3.946757 0.0 -0.288171 7.3e-05 3.967576 0.0 -0.102273 -0.264909 -3.1e-05 3.933696 0.0
90
+ C C46 1 0.49150077 0.83076071 0.79470305 1 0.435241 8.9e-05 3.868237 0.0 0.4141 -0.000137 4.132895 0.0 0.437084 -7.8e-05 4.14169 0.0 0.109134 0.399054 -0.000212 4.126616 0.0
91
+ C C47 1 0.50848989 0.66924304 0.29470226 1 0.435226 8.2e-05 3.868268 0.0 0.414146 -0.000136 4.132842 0.0 0.437121 -7.7e-05 4.141648 0.0 0.109122 0.399117 -0.000212 4.126538 0.0
92
+ C C48 1 0.50849809 0.16923676 0.20529768 1 0.435293 8.4e-05 3.868221 0.0 0.414167 -0.000136 4.132849 0.0 0.437168 -8e-05 4.141612 0.0 0.109138 0.399121 -0.000212 4.126581 0.0
93
+ C C49 1 0.49150654 0.33075554 0.70529925 1 0.435348 8.8e-05 3.868132 0.0 0.414179 -0.000137 4.132831 0.0 0.437157 -7.8e-05 4.141632 0.0 0.109156 0.39915 -0.000212 4.126522 0.0
94
+ C C50 1 0.64649645 0.79313539 0.74758525 1 -0.258396 -6.9e-05 3.697765 0.0 -0.274917 6e-06 3.951663 0.0 -0.289475 5.5e-05 3.973069 0.0 -0.104371 -0.265933 -0.000106 3.938388 0.0
95
+ C C51 1 0.35349478 0.70685714 0.24758882 1 -0.258274 -6.8e-05 3.697329 0.0 -0.274701 6e-06 3.951225 0.0 -0.289267 5.5e-05 3.972644 0.0 -0.104227 -0.265711 -0.000106 3.937938 0.0
96
+ C C52 1 0.35350629 0.20686213 0.25241626 1 -0.258452 -6.6e-05 3.697787 0.0 -0.274963 6e-06 3.951667 0.0 -0.289534 5.8e-05 3.973073 0.0 -0.104373 -0.26598 -0.000106 3.938396 0.0
97
+ C C53 1 0.64650118 0.29313802 0.75241115 1 -0.258479 -6.9e-05 3.697386 0.0 -0.274893 6e-06 3.951329 0.0 -0.28946 5.4e-05 3.972743 0.0 -0.104313 -0.265901 -0.000106 3.938035 0.0
98
+ C C54 1 0.65599773 0.77807919 0.64274886 1 0.153763 0.000157 3.669737 0.0 0.113004 2e-06 3.925135 0.0 0.124966 5.6e-05 3.94065 0.0 0.051638 0.105266 -2.8e-05 3.914443 0.0
99
+ C C55 1 0.34400096 0.72192598 0.14274192 1 0.153441 0.000161 3.669654 0.0 0.112702 2e-06 3.924997 0.0 0.124665 5.7e-05 3.940512 0.0 0.051592 0.10496 -2.9e-05 3.914324 0.0
100
+ C C56 1 0.34400434 0.22192286 0.35725265 1 0.153719 0.000161 3.669698 0.0 0.112984 1e-06 3.925097 0.0 0.124947 5.3e-05 3.940613 0.0 0.051614 0.105247 -2.8e-05 3.914402 0.0
101
+ C C57 1 0.65599515 0.27807032 0.85725805 1 0.153557 0.000156 3.669577 0.0 0.112797 2e-06 3.924953 0.0 0.124761 5.6e-05 3.940465 0.0 0.051598 0.105052 -2.9e-05 3.914272 0.0
102
+ N N58 1 0.98856589 0.53837987 0.65699228 1 -0.598753 -0.033263 2.916139 -0.057 -0.580391 -0.023946 3.212568 -0.037 -0.604201 -0.020258 3.213371 -0.031 -0.376754 -0.562718 -0.027701 3.212223 -0.042
103
+ N N59 1 0.01148885 0.96163081 0.15697419 1 -0.598946 -0.033262 2.916346 -0.057 -0.580569 -0.023946 3.212713 -0.037 -0.604381 -0.020255 3.213509 -0.031 -0.376854 -0.562908 -0.027701 3.212373 -0.042
104
+ N N60 1 0.01143344 0.46162102 0.34300384 1 -0.598793 -0.033264 2.916223 -0.057 -0.580449 -0.023945 3.212703 -0.037 -0.604245 -0.020254 3.213475 -0.031 -0.376803 -0.562777 -0.027701 3.212356 -0.042
105
+ N N61 1 0.98850111 0.03836770 0.84303117 1 -0.599153 -0.033273 2.916183 -0.057 -0.580776 -0.023947 3.212574 -0.037 -0.604592 -0.020259 3.213366 -0.031 -0.376944 -0.563112 -0.027705 3.21223 -0.042
106
+ N N62 1 0.97863968 0.76783726 0.96359548 1 -0.60614 -0.024958 2.888676 -0.046 -0.588189 -0.018445 3.18087 -0.029 -0.61063 -0.014053 3.17759 -0.023 -0.381291 -0.57218 -0.022964 3.184228 -0.035
107
+ N N63 1 0.02134386 0.73215521 0.46356488 1 -0.606216 -0.024959 2.889341 -0.046 -0.588195 -0.018452 3.181444 -0.029 -0.610631 -0.014061 3.178164 -0.023 -0.381264 -0.572177 -0.022967 3.184785 -0.035
108
+ N N64 1 0.02136451 0.23216141 0.03640295 1 -0.606079 -0.024958 2.888653 -0.046 -0.588127 -0.018443 3.180858 -0.029 -0.610569 -0.01405 3.17758 -0.023 -0.381256 -0.572116 -0.022963 3.184216 -0.035
109
+ N N65 1 0.97866304 0.26785373 0.53643663 1 -0.606269 -0.024964 2.889251 -0.046 -0.588236 -0.018451 3.181348 -0.029 -0.610672 -0.014065 3.178064 -0.023 -0.381292 -0.572223 -0.022969 3.184686 -0.035
110
+ N N66 1 0.01896813 0.55623043 0.84595114 1 -0.459528 -0.003366 3.274711 -0.009 -0.413364 -0.002189 3.537067 -0.005 -0.438036 -0.001093 3.540643 -0.003 -0.311311 -0.395384 -0.003451 3.534034 -0.007
111
+ N N67 1 0.98109049 0.94377633 0.34592804 1 -0.46004 -0.003359 3.274814 -0.009 -0.413905 -0.002186 3.537219 -0.005 -0.438573 -0.001094 3.54078 -0.003 -0.311587 -0.395931 -0.003446 3.534195 -0.007
112
+ N N68 1 0.98102975 0.44376930 0.15404652 1 -0.459559 -0.003364 3.274633 -0.009 -0.413328 -0.002192 3.536948 -0.005 -0.438002 -0.001096 3.540525 -0.003 -0.311277 -0.395351 -0.003451 3.533917 -0.007
113
+ N N69 1 0.01891383 0.05623257 0.65407655 1 -0.460211 -0.003366 3.274877 -0.009 -0.414028 -0.002185 3.53727 -0.005 -0.438698 -0.001085 3.540826 -0.003 -0.311604 -0.396056 -0.003447 3.534247 -0.007
114
+ N N70 1 0.51793682 0.79867021 0.58248784 1 -0.257844 -0.000192 3.472196 0.0 -0.186032 -0.000207 3.699731 0.0 -0.203733 -0.000122 3.712966 0.0 -0.369462 -0.174262 -0.000325 3.69057 0.0
115
+ N N71 1 0.48207053 0.70133379 0.08249455 1 -0.257619 -0.000192 3.472105 0.0 -0.185785 -0.000207 3.699617 0.0 -0.203482 -0.000123 3.712856 0.0 -0.369342 -0.174016 -0.000326 3.690468 0.0
116
+ N N72 1 0.48206526 0.20133185 0.41751290 1 -0.257831 -0.000194 3.472137 0.0 -0.185976 -0.000207 3.699658 0.0 -0.203675 -0.000122 3.712892 0.0 -0.369405 -0.174203 -0.000325 3.690488 0.0
117
+ N N73 1 0.51792719 0.29866481 0.91750619 1 -0.257679 -0.000194 3.47208 0.0 -0.185816 -0.000207 3.699633 0.0 -0.203512 -0.000123 3.712875 0.0 -0.369354 -0.174052 -0.000326 3.690486 0.0
118
+ O O74 1 0.73445493 0.98855943 0.01014937 1 -0.856464 -0.034267 2.008401 -0.062 -0.823053 -0.031191 2.236489 -0.051 -0.853413 -0.024056 2.201501 -0.04 -0.582981 -0.797927 -0.038668 2.260459 -0.062
119
+ O O75 1 0.26553417 0.51141554 0.51013448 1 -0.856367 -0.034275 2.008524 -0.062 -0.822859 -0.031196 2.236637 -0.051 -0.853227 -0.024059 2.201637 -0.04 -0.582898 -0.797754 -0.03868 2.26067 -0.062
120
+ O O76 1 0.26554601 0.01144375 0.98984598 1 -0.856462 -0.034265 2.008336 -0.062 -0.823033 -0.031188 2.236378 -0.051 -0.853384 -0.024053 2.201374 -0.04 -0.58299 -0.797901 -0.038665 2.26034 -0.062
121
+ O O77 1 0.73446484 0.48858307 0.48986318 1 -0.856378 -0.034274 2.008475 -0.062 -0.822876 -0.031194 2.236584 -0.051 -0.853243 -0.024057 2.201584 -0.04 -0.582895 -0.797774 -0.038676 2.260614 -0.062
122
+ O O78 1 0.47853944 0.84545034 0.89385000 1 -0.630618 -0.001207 2.045499 -0.002 -0.55676 -0.000947 2.248944 -0.002 -0.582179 -0.000571 2.241117 -0.001 -0.320746 -0.538724 -0.001432 2.253462 -0.002
123
+ O O79 1 0.52144871 0.65457594 0.39385125 1 -0.630586 -0.001206 2.045398 -0.002 -0.556744 -0.000947 2.248834 -0.002 -0.582163 -0.000572 2.241002 -0.001 -0.320803 -0.538698 -0.001432 2.253346 -0.002
124
+ O O80 1 0.52145733 0.15454142 0.10615073 1 -0.63068 -0.001204 2.045498 -0.002 -0.556815 -0.000948 2.248941 -0.002 -0.582236 -0.000572 2.241102 -0.001 -0.320769 -0.538778 -0.001433 2.253465 -0.002
125
+ O O81 1 0.47854866 0.34542947 0.60615026 1 -0.630557 -0.001208 2.045231 -0.002 -0.556669 -0.000947 2.248705 -0.002 -0.58209 -0.000571 2.240877 -0.001 -0.320757 -0.538622 -0.001432 2.253211 -0.002
qmof_database/relaxed_structures/qmof-73d7445.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnPH15C14(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.52909623
5
+ _cell_length_b 9.76647296
6
+ _cell_length_c 10.53150227
7
+ _cell_angle_alpha 82.47031900
8
+ _cell_angle_beta 74.78351771
9
+ _cell_angle_gamma 69.01405202
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnPH15C14(NO)4
12
+ _chemical_formula_sum 'Zn2 P2 H30 C28 N8 O8'
13
+ _cell_volume 789.69088268
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 0.88252261 0.56611418 0.17303973 1 0 1.045737 0 1.944041 0 0 0.865699 0 2.426331 0 0 0.906136 0 2.372244 0 0 0.712823 0.837084 0 2.463906 0
49
+ Zn Zn1 1 0.11748113 0.43388340 0.82696328 1 0 1.045658 0 1.944174 0 0 0.865612 0 2.426429 0 0 0.906052 0 2.372354 0 0 0.712813 0.837001 0 2.464009 0
50
+ P P2 1 0.72352316 0.52844254 0.95497113 1 0 1.713191 0 4.967016 0 0 1.528559 0 5.495464 0 0 1.585362 0 5.442988 0 0 0.375741 1.488621 0 5.531265 0
51
+ P P3 1 0.27647650 0.47155614 0.04503260 1 0 1.71312 0 4.967092 0 0 1.528516 0 5.495513 0 0 1.585339 0 5.442938 0 0 0.37575 1.488577 0 5.531324 0
52
+ H H4 1 0.58552329 0.36828747 0.96072415 1 0 0.434521 0 0.880487 0 0 0.398522 0 0.951518 0 0 0.410833 0 0.934123 0 0 0.292179 0.389933 0 0.963619 0
53
+ H H5 1 0.41447802 0.63171011 0.03927937 1 0 0.434553 0 0.880437 0 0 0.398553 0 0.951471 0 0 0.410862 0 0.934079 0 0 0.292201 0.389965 0 0.96357 0
54
+ H H6 1 0.76544093 0.21649182 0.43745152 1 0 0.094054 0 0.957565 0 0 0.107259 0 1.012609 0 0 0.109901 0 1.011928 0 0 0.103632 0.105726 0 1.012581 0
55
+ H H7 1 0.23456012 0.78351558 0.56254603 1 0 0.09403 0 0.957593 0 0 0.107201 0 1.012678 0 0 0.109868 0 1.011965 0 0 0.103588 0.105668 0 1.012651 0
56
+ H H8 1 0.65257015 0.01889981 0.42617140 1 0 0.081617 0 0.969294 0 0 0.091372 0 1.034045 0 0 0.093745 0 1.033665 0 0 0.096285 0.090215 0 1.033287 0
57
+ H H9 1 0.34742884 0.98110972 0.57382155 1 0 0.081602 0 0.969247 0 0 0.091363 0 1.03399 0 0 0.093735 0 1.033608 0 0 0.096282 0.090204 0 1.033232 0
58
+ H H10 1 0.64744002 0.83023654 0.61181523 1 0 0.084379 0 0.966894 0 0 0.094645 0 1.029447 0 0 0.096971 0 1.029185 0 0 0.098597 0.093778 0 1.028396 0
59
+ H H11 1 0.35255996 0.16976744 0.38817255 1 0 0.08428 0 0.966925 0 0 0.094536 0 1.029501 0 0 0.096858 0 1.029245 0 0 0.098567 0.093668 0 1.028449 0
60
+ H H12 1 0.75545664 0.84109177 0.80346201 1 0 0.117737 0 0.959107 0 0 0.124883 0 1.022478 0 0 0.127933 0 1.02133 0 0 0.108549 0.122735 0 1.023352 0
61
+ H H13 1 0.24454465 0.15890892 0.19652687 1 0 0.117754 0 0.959108 0 0 0.124895 0 1.022501 0 0 0.127945 0 1.021353 0 0 0.108559 0.122747 0 1.023374 0
62
+ H H14 1 0.03529905 0.00168314 0.82029544 1 0 0.08441 0 0.919818 0 0 0.09965 0 0.982436 0 0 0.099848 0 0.983519 0 0 0.114604 0.099507 0 0.981336 0
63
+ H H15 1 0.96469698 0.99831549 0.17970433 1 0 0.084441 0 0.919755 0 0 0.099692 0 0.982351 0 0 0.09989 0 0.983433 0 0 0.114668 0.099548 0 0.981255 0
64
+ H H16 1 0.85185548 0.15666268 0.87557401 1 0 0.103433 0 0.963194 0 0 0.115193 0 1.027845 0 0 0.116866 0 1.026523 0 0 0.119885 0.113819 0 1.029195 0
65
+ H H17 1 0.14813977 0.84333486 0.12442701 1 0 0.103523 0 0.963103 0 0 0.115243 0 1.027781 0 0 0.116913 0 1.026465 0 0 0.119927 0.11387 0 1.029131 0
66
+ H H18 1 0.04345601 0.74651677 0.93547466 1 0 0.117445 0 0.954373 0 0 0.126379 0 1.01457 0 0 0.129778 0 1.010492 0 0 0.139365 0.123809 0 1.01744 0
67
+ H H19 1 0.95654567 0.25348293 0.06452281 1 0 0.117485 0 0.954348 0 0 0.126427 0 1.014547 0 0 0.129828 0 1.010467 0 0 0.139387 0.123857 0 1.017418 0
68
+ H H20 1 0.59076122 0.88684513 0.23839111 1 0 0.095722 0 0.977272 0 0 0.106681 0 1.03681 0 0 0.108354 0 1.037527 0 0 0.112143 0.105529 0 1.036238 0
69
+ H H21 1 0.40924679 0.11314475 0.76161105 1 0 0.09565 0 0.977337 0 0 0.106625 0 1.036851 0 0 0.108297 0 1.037568 0 0 0.112111 0.105473 0 1.036277 0
70
+ H H22 1 0.59654499 0.12114302 0.05729444 1 0 0.154836 0 0.974363 0 0 0.160685 0 1.035312 0 0 0.164721 0 1.032553 0 0 0.125958 0.157604 0 1.037663 0
71
+ H H23 1 0.40345165 0.87884795 0.94270810 1 0 0.154876 0 0.97438 0 0 0.160689 0 1.035348 0 0 0.164758 0 1.03254 0 0 0.125952 0.157609 0 1.037701 0
72
+ H H24 1 0.03794774 0.22151987 0.60615928 1 0 0.086221 0 0.930218 0 0 0.100547 0 0.995937 0 0 0.10089 0 0.996756 0 0 0.111827 0.099997 0 0.995627 0
73
+ H H25 1 0.96205017 0.77848320 0.39384425 1 0 0.086211 0 0.930142 0 0 0.100575 0 0.995863 0 0 0.100884 0 0.996695 0 0 0.111834 0.100022 0 0.995557 0
74
+ H H26 1 0.85562645 0.30207059 0.73497569 1 0 0.115045 0 0.981244 0 0 0.125309 0 1.044805 0 0 0.127401 0 1.043058 0 0 0.121715 0.12365 0 1.04649 0
75
+ H H27 1 0.14437243 0.69792698 0.26502740 1 0 0.115047 0 0.981209 0 0 0.125334 0 1.044782 0 0 0.127417 0 1.043022 0 0 0.12172 0.123674 0 1.04647 0
76
+ H H28 1 0.03363372 0.33639087 0.36952352 1 0 0.105481 0 0.962145 0 0 0.11164 0 1.033117 0 0 0.113893 0 1.03097 0 0 0.1357 0.110206 0 1.034046 0
77
+ H H29 1 0.96636332 0.66361441 0.63048085 1 0 0.105438 0 0.962128 0 0 0.111591 0 1.033117 0 0 0.11384 0 1.030975 0 0 0.135691 0.110158 0 1.034042 0
78
+ H H30 1 0.56868693 0.69515094 0.45173058 1 0 0.09521 0 0.979615 0 0 0.105879 0 1.040047 0 0 0.107786 0 1.040336 0 0 0.11243 0.104397 0 1.040047 0
79
+ H H31 1 0.43130942 0.30484995 0.54827452 1 0 0.095243 0 0.979606 0 0 0.105937 0 1.040013 0 0 0.107844 0 1.040301 0 0 0.112436 0.104454 0 1.040015 0
80
+ H H32 1 0.60099216 0.51643359 0.68083564 1 0 0.145071 0 0.927164 0 0 0.154916 0 0.981619 0 0 0.158727 0 0.97878 0 0 0.135947 0.151785 0 0.984202 0
81
+ H H33 1 0.39900618 0.48356840 0.31916983 1 0 0.145053 0 0.927203 0 0 0.154882 0 0.981678 0 0 0.158692 0 0.978842 0 0 0.135938 0.151752 0 0.98426 0
82
+ C C34 1 0.82247521 0.03596582 0.73096052 1 0 0.037461 0 3.688634 0 0 0.05285 0 3.925588 0 0 0.051478 0 3.950158 0 0 -0.006477 0.053703 0 3.909166 0
83
+ C C35 1 0.17752318 0.96403604 0.26903451 1 0 0.037508 0 3.688506 0 0 0.052862 0 3.925498 0 0 0.05149 0 3.950072 0 0 -0.006544 0.053714 0 3.909078 0
84
+ C C36 1 0.82484254 0.14297135 0.62713268 1 0 0.039592 0 3.688286 0 0 0.055119 0 3.926255 0 0 0.053856 0 3.951131 0 0 -0.005658 0.055705 0 3.909628 0
85
+ C C37 1 0.17516025 0.85703168 0.37286697 1 0 0.039622 0 3.68819 0 0 0.055203 0 3.926155 0 0 0.053923 0 3.951021 0 0 -0.005588 0.055789 0 3.909528 0
86
+ C C38 1 0.76377894 0.13453898 0.51835061 1 0 -0.130077 0 3.781794 0 0 -0.151233 0 4.033164 0 0 -0.153919 0 4.055423 0 0 -0.099143 -0.149386 0 4.017618 0
87
+ C C39 1 0.23622422 0.86546619 0.48164394 1 0 -0.130146 0 3.781958 0 0 -0.151283 0 4.033307 0 0 -0.153989 0 4.055562 0 0 -0.099123 -0.149437 0 4.017764 0
88
+ C C40 1 0.69987410 0.02314376 0.51179094 1 0 -0.088296 0 3.820667 0 0 -0.101348 0 4.07454 0 0 -0.103176 0 4.095757 0 0 -0.100898 -0.099931 0 4.05955 0
89
+ C C41 1 0.30012532 0.97686470 0.48820397 1 0 -0.088157 0 3.820528 0 0 -0.101207 0 4.074387 0 0 -0.103035 0 4.095613 0 0 -0.100831 -0.099789 0 4.059397 0
90
+ C C42 1 0.69695531 0.91803598 0.61501612 1 0 -0.085668 0 3.810349 0 0 -0.098796 0 4.063079 0 0 -0.100673 0 4.08414 0 0 -0.099012 -0.097719 0 4.04838 0
91
+ C C43 1 0.30304058 0.08196910 0.38497333 1 0 -0.085519 0 3.810306 0 0 -0.098626 0 4.063014 0 0 -0.100504 0 4.084075 0 0 -0.098967 -0.097549 0 4.048314 0
92
+ C C44 1 0.75839101 0.92447483 0.72382641 1 0 -0.116072 0 3.727887 0 0 -0.135747 0 3.976211 0 0 -0.13842 0 3.997573 0 0 -0.08979 -0.13427 0 3.962241 0
93
+ C C45 1 0.24161026 0.07552588 0.27616437 1 0 -0.11625 0 3.72804 0 0 -0.135929 0 3.976376 0 0 -0.138599 0 3.997732 0 0 -0.089874 -0.134451 0 3.962406 0
94
+ C C46 1 0.89293908 0.04267103 0.84693781 1 0 -0.049765 0 3.64978 0 0 -0.114642 0 3.896145 0 0 -0.110887 0 3.907153 0 0 -0.045491 -0.117031 0 3.888945 0
95
+ C C47 1 0.10705739 0.95732650 0.15306201 1 0 -0.049879 0 3.649689 0 0 -0.114727 0 3.896093 0 0 -0.110974 0 3.907102 0 0 -0.045538 -0.117117 0 3.888895 0
96
+ C C48 1 0.92211077 0.81650930 0.99401309 1 0 0.174417 0 3.624104 0 0 0.111021 0 3.894276 0 0 0.125347 0 3.904839 0 0 0.151263 0.101555 0 3.886878 0
97
+ C C49 1 0.07789179 0.18348821 0.00598448 1 0 0.174329 0 3.624053 0 0 0.110885 0 3.894275 0 0 0.12521 0 3.904838 0 0 0.1512 0.101417 0 3.886877 0
98
+ C C50 1 0.68729072 0.89332133 0.14962907 1 0 -0.007201 0 3.766935 0 0 -0.039492 0 4.03281 0 0 -0.037922 0 4.052649 0 0 -0.006767 -0.040777 0 4.019609 0
99
+ C C51 1 0.31271520 0.10667073 0.85037230 1 0 -0.007032 0 3.767026 0 0 -0.039335 0 4.032857 0 0 -0.037761 0 4.052705 0 0 -0.00669 -0.04062 0 4.019657 0
100
+ C C52 1 0.68774555 0.00971093 0.06105443 1 0 -0.063763 0 3.617229 0 0 -0.104268 0 3.873906 0 0 -0.103204 0 3.892125 0 0 0.005705 -0.105173 0 3.862188 0
101
+ C C53 1 0.31225386 0.99028223 0.93894722 1 0 -0.063934 0 3.617172 0 0 -0.104408 0 3.873864 0 0 -0.103366 0 3.892052 0 0 0.005666 -0.105313 0 3.862143 0
102
+ C C54 1 0.89599938 0.26286499 0.63449333 1 0 -0.063348 0 3.64027 0 0 -0.128451 0 3.886007 0 0 -0.124828 0 3.896818 0 0 -0.052068 -0.130888 0 3.87936 0
103
+ C C55 1 0.10400020 0.73713696 0.36550809 1 0 -0.063299 0 3.640213 0 0 -0.128508 0 3.886017 0 0 -0.124807 0 3.896748 0 0 -0.052137 -0.130944 0 3.87937 0
104
+ C C56 1 0.91134149 0.41022147 0.42180185 1 0 0.161328 0 3.64453 0 0 0.098479 0 3.911705 0 0 0.112353 0 3.923763 0 0 0.142877 0.089335 0 3.902785 0
105
+ C C57 1 0.08865807 0.58978052 0.57820336 1 0 0.161494 0 3.644637 0 0 0.098633 0 3.911819 0 0 0.112505 0 3.923887 0 0 0.142878 0.089492 0 3.902894 0
106
+ C C58 1 0.67037699 0.59452480 0.46872664 1 0 -0.012747 0 3.77178 0 0 -0.043888 0 4.03636 0 0 -0.043029 0 4.057306 0 0 -0.005388 -0.044889 0 4.022535 0
107
+ C C59 1 0.32962257 0.40547719 0.53127858 1 0 -0.012794 0 3.771732 0 0 -0.043941 0 4.036306 0 0 -0.043079 0 4.057249 0 0 -0.005393 -0.044941 0 4.02248 0
108
+ C C60 1 0.68257697 0.50728904 0.58184259 1 0 -0.048723 0 3.626892 0 0 -0.090085 0 3.884707 0 0 -0.088686 0 3.902974 0 0 0.011741 -0.091096 0 3.872831 0
109
+ C C61 1 0.31742250 0.49271624 0.41816222 1 0 -0.048796 0 3.627063 0 0 -0.090183 0 3.884916 0 0 -0.088783 0 3.903183 0 0 0.011668 -0.091197 0 3.873041 0
110
+ N N62 1 0.83781475 0.95860981 0.96380721 1 0 -0.057395 0 3.581908 0 0 0.03524 0 3.803741 0 0 0.020777 0 3.829828 0 0 -0.243387 0.044836 0 3.785885 0
111
+ N N63 1 0.16218095 0.04138661 0.03619196 1 0 -0.057328 0 3.581775 0 0 0.035342 0 3.803553 0 0 0.020881 0 3.829641 0 0 -0.243386 0.04494 0 3.785696 0
112
+ N N64 1 0.83381504 0.77428997 0.10718231 1 0 -0.404011 0 3.346207 0 0 -0.324537 0 3.656067 0 0 -0.343529 0 3.66591 0 0 -0.366671 -0.311507 0 3.649539 0
113
+ N N65 1 0.16619246 0.22570425 0.89281464 1 0 -0.403958 0 3.346337 0 0 -0.32446 0 3.656179 0 0 -0.343457 0 3.666032 0 0 -0.366625 -0.311428 0 3.649644 0
114
+ N N66 1 0.83576037 0.39120085 0.54966174 1 0 -0.045963 0 3.584063 0 0 0.046965 0 3.803589 0 0 0.032312 0 3.830323 0 0 -0.238049 0.056687 0 3.785265 0
115
+ N N67 1 0.16423753 0.60880225 0.45034368 1 0 -0.0461 0 3.584364 0 0 0.046916 0 3.803861 0 0 0.032246 0 3.830577 0 0 -0.237989 0.056638 0 3.785535 0
116
+ N N68 1 0.81380430 0.53294878 0.36983802 1 0 -0.383191 0 3.301212 0 0 -0.304503 0 3.602713 0 0 -0.322772 0 3.613236 0 0 -0.363038 -0.291694 0 3.595568 0
117
+ N N69 1 0.18619561 0.46705540 0.63016589 1 0 -0.383096 0 3.301172 0 0 -0.304422 0 3.602688 0 0 -0.322697 0 3.613218 0 0 -0.362993 -0.291615 0 3.595542 0
118
+ O O70 1 0.55979370 0.66392460 0.96457622 1 0 -0.878047 0 1.895508 0 0 -0.800707 0 2.130629 0 0 -0.825853 0 2.108085 0 0 -0.395354 -0.782692 0 2.145893 0
119
+ O O71 1 0.44020596 0.33607405 0.03542561 1 0 -0.87801 0 1.895577 0 0 -0.800694 0 2.130705 0 0 -0.825829 0 2.108145 0 0 -0.395378 -0.78268 0 2.14597 0
120
+ O O72 1 0.76855237 0.47400998 0.09087411 1 0 -0.915437 0 1.973777 0 0 -0.818673 0 2.261701 0 0 -0.845793 0 2.232936 0 0 -0.408966 -0.798927 0 2.280645 0
121
+ O O73 1 0.23144850 0.52598870 0.90912937 1 0 -0.915401 0 1.973749 0 0 -0.818632 0 2.261675 0 0 -0.845755 0 2.232906 0 0 -0.408951 -0.79889 0 2.280621 0
122
+ O O74 1 0.69726810 0.39361871 0.90315917 1 0 -0.828112 0 2.015332 0 0 -0.746154 0 2.243662 0 0 -0.769972 0 2.218255 0 0 -0.40215 -0.729083 0 2.261512 0
123
+ O O75 1 0.30273199 0.60637889 0.09684556 1 0 -0.828115 0 2.015301 0 0 -0.746195 0 2.243686 0 0 -0.770003 0 2.218256 0 0 -0.40219 -0.729111 0 2.261499 0
124
+ O O76 1 0.87516336 0.55902906 0.85238731 1 0 -0.9091 0 1.990194 0 0 -0.814963 0 2.294514 0 0 -0.842602 0 2.267753 0 0 -0.400649 -0.795154 0 2.311962 0
125
+ O O77 1 0.12483969 0.44096415 0.14761737 1 0 -0.909092 0 1.990109 0 0 -0.814968 0 2.294436 0 0 -0.842641 0 2.267741 0 0 -0.400645 -0.795152 0 2.311867 0
qmof_database/relaxed_structures/qmof-744e26e.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C26N7O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.55828762
5
+ _cell_length_b 10.74586657
6
+ _cell_length_c 13.77927844
7
+ _cell_angle_alpha 77.24498864
8
+ _cell_angle_beta 68.89517114
9
+ _cell_angle_gamma 69.70538643
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C26N7O2
12
+ _chemical_formula_sum 'Cd2 H32 C52 N14 O4'
13
+ _cell_volume 1359.72202162
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 0.19120604 0.69037187 0.16371056 1 0 1.003207 0 1.833284 0 0 0.790633 0 2.291411 0 0 0.844988 0 2.245528 0 0 0.79678 0.750713 0 2.324123 0
49
+ Cd Cd1 1 0.80879379 0.30962785 0.83628981 1 0 1.003226 0 1.833271 0 0 0.790648 0 2.291385 0 0 0.845006 0 2.245502 0 0 0.79679 0.750729 0 2.324097 0
50
+ H H2 1 0.89937538 0.50399581 0.62370236 1 0 0.083019 0 0.924232 0 0 0.093033 0 0.982858 0 0 0.095619 0 0.981039 0 0 0.117942 0.091222 0 0.984195 0
51
+ H H3 1 0.10062311 0.49600492 0.37629603 1 0 0.082983 0 0.924232 0 0 0.092995 0 0.982862 0 0 0.09558 0 0.981049 0 0 0.11792 0.091187 0 0.984192 0
52
+ H H4 1 0.59548430 0.12528808 0.94776101 1 0 0.071443 0 0.942498 0 0 0.075921 0 1.015514 0 0 0.079066 0 1.011833 0 0 0.113797 0.073788 0 1.017665 0
53
+ H H5 1 0.40451149 0.87471163 0.05224483 1 0 0.071424 0 0.942468 0 0 0.075902 0 1.015486 0 0 0.079046 0 1.011804 0 0 0.11381 0.073768 0 1.017639 0
54
+ H H6 1 0.00532831 0.11850075 0.16277319 1 0 0.119248 0 0.975118 0 0 0.128471 0 1.037413 0 0 0.132344 0 1.035147 0 0 0.110649 0.125601 0 1.039189 0
55
+ H H7 1 0.99467151 0.88149898 0.83722572 1 0 0.119216 0 0.975151 0 0 0.128436 0 1.037448 0 0 0.132306 0 1.035193 0 0 0.110634 0.125562 0 1.039235 0
56
+ H H8 1 0.27732363 0.41630737 0.05495359 1 0 0.098862 0 0.980076 0 0 0.103277 0 1.055278 0 0 0.106246 0 1.053369 0 0 0.102672 0.101 0 1.05703 0
57
+ H H9 1 0.72267588 0.58369336 0.94504452 1 0 0.098897 0 0.980021 0 0 0.103308 0 1.055224 0 0 0.106279 0 1.053312 0 0 0.102658 0.101032 0 1.056976 0
58
+ H H10 1 0.88207818 0.00032403 0.18628325 1 0 0.125299 0 0.989767 0 0 0.132662 0 1.052811 0 0 0.136832 0 1.050079 0 0 0.107674 0.12961 0 1.054855 0
59
+ H H11 1 0.11792664 0.99967270 0.81371479 1 0 0.125231 0 0.98976 0 0 0.132629 0 1.052785 0 0 0.136799 0 1.05005 0 0 0.107659 0.129574 0 1.054834 0
60
+ H H12 1 0.44935092 0.19270134 0.30118822 1 0 0.098025 0 0.934845 0 0 0.109529 0 0.990688 0 0 0.11283 0 0.988936 0 0 0.105035 0.107378 0 0.991377 0
61
+ H H13 1 0.55064696 0.80730139 0.69881145 1 0 0.098016 0 0.934911 0 0 0.109524 0 0.990747 0 0 0.112826 0 0.988996 0 0 0.105034 0.107373 0 0.991437 0
62
+ H H14 1 0.21017308 0.39720339 0.94035474 1 0 0.117589 0 0.998209 0 0 0.121085 0 1.069836 0 0 0.125338 0 1.067056 0 0 0.110035 0.117691 0 1.072353 0
63
+ H H15 1 0.78982542 0.60279734 0.05964437 1 0 0.117529 0 0.998205 0 0 0.121075 0 1.06978 0 0 0.125299 0 1.067031 0 0 0.110048 0.117682 0 1.072298 0
64
+ H H16 1 0.22229559 0.81041723 0.47168469 1 0 0.099603 0 0.940713 0 0 0.109786 0 0.998865 0 0 0.113726 0 0.996085 0 0 0.106092 0.106972 0 1.000936 0
65
+ H H17 1 0.77770362 0.18958449 0.52831551 1 0 0.099605 0 0.940698 0 0 0.109784 0 0.998856 0 0 0.113723 0 0.996076 0 0 0.106096 0.106971 0 1.000927 0
66
+ H H18 1 0.85693431 0.05190099 0.37893129 1 0 0.098213 0 0.943514 0 0 0.109373 0 1.001487 0 0 0.113029 0 0.999278 0 0 0.104534 0.10674 0 1.003136 0
67
+ H H19 1 0.14306623 0.94809973 0.62106871 1 0 0.09822 0 0.943555 0 0 0.109378 0 1.00153 0 0 0.113035 0 0.999318 0 0 0.104541 0.106745 0 1.003178 0
68
+ H H20 1 0.16730324 0.05737319 0.21767864 1 0 0.091891 0 0.99808 0 0 0.099992 0 1.065026 0 0 0.102478 0 1.064233 0 0 0.096917 0.098205 0 1.065513 0
69
+ H H21 1 0.83269728 0.94262754 0.78231991 1 0 0.09185 0 0.998109 0 0 0.099963 0 1.065037 0 0 0.102451 0 1.064242 0 0 0.096915 0.098177 0 1.065523 0
70
+ H H22 1 0.21256375 0.52536726 0.80786070 1 0 0.111309 0 1.017106 0 0 0.109008 0 1.093846 0 0 0.113676 0 1.090996 0 0 0.104797 0.104871 0 1.097068 0
71
+ H H23 1 0.78743638 0.47463147 0.19213829 1 0 0.111293 0 1.017103 0 0 0.10898 0 1.093857 0 0 0.113652 0 1.091002 0 0 0.104786 0.104844 0 1.097077 0
72
+ H H24 1 0.31452307 0.03018582 0.32876140 1 0 0.087257 0 0.954037 0 0 0.099023 0 1.009568 0 0 0.101295 0 1.00961 0 0 0.097691 0.09754 0 1.009436 0
73
+ H H25 1 0.68547714 0.96981590 0.67123706 1 0 0.087215 0 0.954031 0 0 0.099023 0 1.009521 0 0 0.101295 0 1.009565 0 0 0.097698 0.09754 0 1.00939 0
74
+ H H26 1 0.05650656 0.65511779 0.54112757 1 0 0.109924 0 0.962108 0 0 0.116576 0 1.026067 0 0 0.119548 0 1.025614 0 0 0.107407 0.114214 0 1.02679 0
75
+ H H27 1 0.94349499 0.34488293 0.45887214 1 0 0.109977 0 0.962073 0 0 0.116622 0 1.026032 0 0 0.119607 0 1.025564 0 0 0.107418 0.11426 0 1.026756 0
76
+ H H28 1 0.55847365 0.94211838 0.09508411 1 0 0.098981 0 0.948739 0 0 0.112133 0 1.004295 0 0 0.114746 0 1.003869 0 0 0.108765 0.110547 0 1.004012 0
77
+ H H29 1 0.44152448 0.05788033 0.90492125 1 0 0.098952 0 0.948735 0 0 0.11209 0 1.004324 0 0 0.1147 0 1.003901 0 0 0.108776 0.110506 0 1.004033 0
78
+ H H30 1 0.70601994 0.88112157 0.21631441 1 0 0.093521 0 0.91958 0 0 0.110354 0 0.965529 0 0 0.112721 0 0.964698 0 0 0.112197 0.108482 0 0.966477 0
79
+ H H31 1 0.29398255 0.11887614 0.78368774 1 0 0.093575 0 0.919617 0 0 0.110404 0 0.965568 0 0 0.112773 0 0.964736 0 0 0.112215 0.108534 0 0.966515 0
80
+ H H32 1 0.21389906 0.66451111 0.63855420 1 0 0.092801 0 0.929346 0 0 0.108264 0 0.979555 0 0 0.110526 0 0.97832 0 0 0.111462 0.106566 0 0.980577 0
81
+ H H33 1 0.78610280 0.33548862 0.36144488 1 0 0.092726 0 0.929375 0 0 0.108212 0 0.97957 0 0 0.110475 0 0.978334 0 0 0.111448 0.106515 0 0.980591 0
82
+ C C34 1 0.11848793 0.25748911 0.06239374 1 0 0.114746 0 3.745333 0 0 0.126254 0 3.978935 0 0 0.131575 0 4.001226 0 0 0.014323 0.122705 0 3.963253 0
83
+ C C35 1 0.88151220 0.74250962 0.93760526 1 0 0.114788 0 3.745272 0 0 0.126298 0 3.978874 0 0 0.13162 0 4.00116 0 0 0.014336 0.122748 0 3.963191 0
84
+ C C36 1 0.97061664 0.51242718 0.66138407 1 0 0.133243 0 3.720585 0 0 0.101994 0 3.972832 0 0 0.108125 0 3.991903 0 0 0.051129 0.097682 0 3.960097 0
85
+ C C37 1 0.02938319 0.48757255 0.33861484 1 0 0.133381 0 3.720545 0 0 0.102144 0 3.972777 0 0 0.108272 0 3.991852 0 0 0.051202 0.097832 0 3.960044 0
86
+ C C38 1 0.65723114 0.09324656 0.00226558 1 0 0.137128 0 3.708987 0 0 0.103947 0 3.968467 0 0 0.11016 0 3.987283 0 0 0.049952 0.099867 0 3.955822 0
87
+ C C39 1 0.34276495 0.90675216 0.99773817 1 0 0.137166 0 3.708914 0 0 0.103987 0 3.968423 0 0 0.110202 0 3.987238 0 0 0.049943 0.099907 0 3.955775 0
88
+ C C40 1 0.01819320 0.18677043 0.09122157 1 0 -0.166531 0 3.616795 0 0 -0.19248 0 3.862184 0 0 -0.199797 0 3.881507 0 0 -0.073078 -0.187742 0 3.849445 0
89
+ C C41 1 0.98180663 0.81322930 0.90877734 1 0 -0.166471 0 3.616877 0 0 -0.192413 0 3.862248 0 0 -0.199731 0 3.88157 0 0 -0.073063 -0.187676 0 3.849507 0
90
+ C C42 1 0.04447131 0.35521730 0.90804948 1 0 0.19691 0 3.764534 0 0 0.191076 0 4.010307 0 0 0.198887 0 4.030082 0 0 0.124159 0.1859 0 3.996744 0
91
+ C C43 1 0.95552851 0.64478244 0.09194870 1 0 0.196868 0 3.764568 0 0 0.191115 0 4.010262 0 0 0.198926 0 4.030032 0 0 0.124193 0.185941 0 3.996695 0
92
+ C C44 1 0.93569511 0.20273324 0.02712586 1 0 0.207737 0 3.75297 0 0 0.199205 0 4.002285 0 0 0.207369 0 4.02117 0 0 0.128299 0.193595 0 3.989045 0
93
+ C C45 1 0.06430604 0.79726549 0.97287213 1 0 0.207673 0 3.753122 0 0 0.199142 0 4.002466 0 0 0.207307 0 4.021353 0 0 0.128259 0.193532 0 3.989224 0
94
+ C C46 1 0.04372421 0.92291811 0.41777161 1 0 -0.049407 0 3.758505 0 0 -0.025271 0 3.987285 0 0 -0.031455 0 4.009684 0 0 -0.01492 -0.021123 0 3.972189 0
95
+ C C47 1 0.95627641 0.07708560 0.58222785 1 0 -0.049445 0 3.758588 0 0 -0.025278 0 3.987335 0 0 -0.031462 0 4.009733 0 0 -0.014929 -0.021132 0 3.972239 0
96
+ C C48 1 0.45284902 0.40740684 0.15829920 1 0 0.271189 0 3.810513 0 0 0.246547 0 4.076734 0 0 0.25714 0 4.09471 0 0 0.205492 0.239473 0 4.064492 0
97
+ C C49 1 0.54715120 0.59259489 0.84169926 1 0 0.271184 0 3.810484 0 0 0.2465 0 4.076773 0 0 0.257093 0 4.09475 0 0 0.205453 0.239424 0 4.064534 0
98
+ C C50 1 0.28357936 0.33157712 0.11503581 1 0 -0.11937 0 3.677993 0 0 -0.153221 0 3.930909 0 0 -0.15448 0 3.951021 0 0 -0.081767 -0.152593 0 3.917288 0
99
+ C C51 1 0.71642117 0.66842361 0.88496346 1 0 -0.119476 0 3.677991 0 0 -0.15333 0 3.930928 0 0 -0.154588 0 3.951039 0 0 -0.081766 -0.152699 0 3.917305 0
100
+ C C52 1 0.37066447 0.31449893 0.17631869 1 0 0.011528 0 3.799408 0 0 0.031747 0 4.035791 0 0 0.029595 0 4.058472 0 0 -0.005625 0.032906 0 4.02057 0
101
+ C C53 1 0.62933605 0.68550180 0.82367986 1 0 0.011591 0 3.799311 0 0 0.031814 0 4.035712 0 0 0.029662 0 4.058396 0 0 -0.005613 0.032972 0 4.020491 0
102
+ C C54 1 0.81613472 0.02768928 0.13520125 1 0 -0.137705 0 3.670264 0 0 -0.159938 0 3.923354 0 0 -0.166147 0 3.942707 0 0 -0.079117 -0.155535 0 3.909996 0
103
+ C C55 1 0.18386846 0.97230944 0.86479835 1 0 -0.137496 0 3.670147 0 0 -0.159751 0 3.923209 0 0 -0.165964 0 3.942578 0 0 -0.079063 -0.155347 0 3.909852 0
104
+ C C56 1 0.05325196 0.44121145 0.80600433 1 0 0.171406 0 3.74443 0 0 0.168713 0 3.981969 0 0 0.17432 0 4.003228 0 0 0.118387 0.16481 0 3.967418 0
105
+ C C57 1 0.94674623 0.55879028 0.19399542 1 0 0.171455 0 3.744425 0 0 0.168746 0 3.981936 0 0 0.174353 0 4.003195 0 0 0.118408 0.164843 0 3.967384 0
106
+ C C58 1 0.20857182 0.24037460 0.12856378 1 0 0.032694 0 3.773148 0 0 0.052174 0 4.003158 0 0 0.049602 0 4.027973 0 0 -0.011492 0.054123 0 3.985478 0
107
+ C C59 1 0.79143004 0.75962512 0.87143602 1 0 0.032716 0 3.773185 0 0 0.052194 0 4.003184 0 0 0.049622 0 4.027998 0 0 -0.011495 0.054143 0 3.985502 0
108
+ C C60 1 0.38152691 0.20541062 0.25375868 1 0 -0.091147 0 3.740354 0 0 -0.11551 0 3.986615 0 0 -0.116385 0 4.006637 0 0 -0.083607 -0.113203 0 3.971704 0
109
+ C C61 1 0.61847127 0.79459111 0.74624034 1 0 -0.091206 0 3.740374 0 0 -0.115573 0 3.986654 0 0 -0.116448 0 4.006678 0 0 -0.083621 -0.113266 0 3.971743 0
110
+ C C62 1 0.83123802 0.12732591 0.05070846 1 0 0.185873 0 3.742748 0 0 0.178589 0 3.990014 0 0 0.185132 0 4.00973 0 0 0.128276 0.174563 0 3.975711 0
111
+ C C63 1 0.16876344 0.87267183 0.94929034 1 0 0.185825 0 3.742794 0 0 0.178544 0 3.990099 0 0 0.185086 0 4.009819 0 0 0.12826 0.174519 0 3.975794 0
112
+ C C64 1 0.09245864 0.84110993 0.32912540 1 0 0.615078 0 3.958244 0 0 0.570149 0 4.242181 0 0 0.603616 0 4.236442 0 0 0.186546 0.547383 0 4.245226 0
113
+ C C65 1 0.90754190 0.15889079 0.67087460 1 0 0.615137 0 3.958279 0 0 0.570187 0 4.242237 0 0 0.603655 0 4.236493 0 0 0.186563 0.547422 0 4.24528 0
114
+ C C66 1 0.13143714 0.34281795 0.96808562 1 0 -0.178438 0 3.625372 0 0 -0.203575 0 3.872769 0 0 -0.211521 0 3.892537 0 0 -0.076273 -0.198324 0 3.858713 0
115
+ C C67 1 0.86856238 0.65718278 0.03191393 1 0 -0.178376 0 3.625269 0 0 -0.20357 0 3.872628 0 0 -0.211492 0 3.892417 0 0 -0.076292 -0.198321 0 3.858569 0
116
+ C C68 1 0.12492231 0.89367081 0.48549346 1 0 -0.083361 0 3.757057 0 0 -0.105931 0 4.009906 0 0 -0.106985 0 4.029949 0 0 -0.084281 -0.105066 0 3.996249 0
117
+ C C69 1 0.87507893 0.10633090 0.51450617 1 0 -0.083337 0 3.757115 0 0 -0.105919 0 4.009961 0 0 -0.106972 0 4.030006 0 0 -0.084295 -0.105053 0 3.996304 0
118
+ C C70 1 0.91865320 0.02998163 0.43253060 1 0 -0.079816 0 3.747922 0 0 -0.103433 0 3.997832 0 0 -0.104585 0 4.018403 0 0 -0.085314 -0.102672 0 3.983956 0
119
+ C C71 1 0.08134866 0.97001809 0.56746920 1 0 -0.079841 0 3.747935 0 0 -0.103467 0 3.997844 0 0 -0.104617 0 4.018408 0 0 -0.085347 -0.102704 0 3.983967 0
120
+ C C72 1 0.22200858 0.13116739 0.20625845 1 0 -0.106476 0 3.726548 0 0 -0.129372 0 3.975078 0 0 -0.131053 0 3.997604 0 0 -0.089075 -0.127426 0 3.958998 0
121
+ C C73 1 0.77799227 0.86883233 0.79374236 1 0 -0.106487 0 3.726575 0 0 -0.129389 0 3.975116 0 0 -0.131071 0 3.997641 0 0 -0.089091 -0.127444 0 3.959035 0
122
+ C C74 1 0.14337142 0.52262412 0.76590679 1 0 -0.13794 0 3.683976 0 0 -0.153195 0 3.928633 0 0 -0.16012 0 3.949407 0 0 -0.079965 -0.148072 0 3.914913 0
123
+ C C75 1 0.85662903 0.47737361 0.23409374 1 0 -0.137924 0 3.68401 0 0 -0.153168 0 3.928669 0 0 -0.1601 0 3.949448 0 0 -0.079967 -0.148046 0 3.914947 0
124
+ C C76 1 0.30678469 0.11484789 0.26842397 1 0 -0.074888 0 3.80681 0 0 -0.084346 0 4.056811 0 0 -0.087834 0 4.08021 0 0 -0.095307 -0.082693 0 4.04068 0
125
+ C C77 1 0.69321585 0.88515283 0.73157603 1 0 -0.074784 0 3.806694 0 0 -0.084278 0 4.056696 0 0 -0.087764 0 4.080094 0 0 -0.095299 -0.082625 0 4.040565 0
126
+ C C78 1 0.05721994 0.59595910 0.61627693 1 0 -0.117459 0 3.720168 0 0 -0.129331 0 3.970988 0 0 -0.135636 0 3.992921 0 0 -0.080961 -0.125216 0 3.956555 0
127
+ C C79 1 0.94278325 0.40403962 0.38372268 1 0 -0.117568 0 3.720217 0 0 -0.129434 0 3.971039 0 0 -0.135752 0 3.992966 0 0 -0.080983 -0.12532 0 3.95661 0
128
+ C C80 1 0.63624541 0.99300667 0.08442086 1 0 -0.106138 0 3.735259 0 0 -0.119241 0 3.986897 0 0 -0.125572 0 4.01006 0 0 -0.077256 -0.115307 0 3.971192 0
129
+ C C81 1 0.36375404 0.00699105 0.91558286 1 0 -0.10599 0 3.735192 0 0 -0.119074 0 3.986823 0 0 -0.125404 0 4.009986 0 0 -0.077245 -0.115139 0 3.97112 0
130
+ C C82 1 0.71800221 0.95990090 0.15150260 1 0 0.001701 0 3.722196 0 0 -0.017305 0 3.975326 0 0 -0.014626 0 3.994294 0 0 -0.065649 -0.019424 0 3.962963 0
131
+ C C83 1 0.28200130 0.04009682 0.84849854 1 0 0.001461 0 3.722341 0 0 -0.017549 0 3.975504 0 0 -0.014874 0 3.994472 0 0 -0.065731 -0.019669 0 3.963142 0
132
+ C C84 1 0.14451696 0.60037388 0.67031407 1 0 0.006314 0 3.71108 0 0 -0.011917 0 3.956474 0 0 -0.009456 0 3.976305 0 0 -0.061735 -0.013317 0 3.942779 0
133
+ C C85 1 0.85548561 0.39962684 0.32968609 1 0 0.006397 0 3.711171 0 0 -0.01186 0 3.95657 0 0 -0.0094 0 3.976406 0 0 -0.061727 -0.013261 0 3.942876 0
134
+ N N86 1 0.40575983 0.54118829 0.13571633 1 0 -0.34758 0 3.212106 0 0 -0.273482 0 3.500064 0 0 -0.293786 0 3.516555 0 0 -0.256051 -0.258811 0 3.48844 0
135
+ N N87 1 0.59424039 0.45881343 0.86428358 1 0 -0.347604 0 3.212109 0 0 -0.273492 0 3.50008 0 0 -0.293797 0 3.516569 0 0 -0.256034 -0.258822 0 3.488456 0
136
+ N N88 1 0.51421943 0.58870828 0.12200236 1 0 -0.121485 0 2.971432 0 0 -0.12012 0 3.262579 0 0 -0.119087 0 3.275116 0 0 -0.123479 -0.120342 0 3.253402 0
137
+ N N89 1 0.48578009 0.41129244 0.87799792 1 0 -0.121434 0 2.971412 0 0 -0.120064 0 3.262543 0 0 -0.119031 0 3.275083 0 0 -0.123463 -0.120288 0 3.253369 0
138
+ N N90 1 0.62276245 0.48645989 0.13482360 1 0 -0.108491 0 3.058844 0 0 -0.080899 0 3.359436 0 0 -0.082897 0 3.370094 0 0 -0.104306 -0.078675 0 3.352438 0
139
+ N N91 1 0.37723738 0.51353984 0.86517677 1 0 -0.108513 0 3.058888 0 0 -0.080914 0 3.359464 0 0 -0.082914 0 3.370128 0 0 -0.104303 -0.078689 0 3.352466 0
140
+ N N92 1 0.58794831 0.37139071 0.15862534 1 0 -0.317265 0 2.915314 0 0 -0.301671 0 3.196976 0 0 -0.311691 0 3.210357 0 0 -0.236898 -0.295038 0 3.188098 0
141
+ N N93 1 0.41205152 0.62860901 0.84137502 1 0 -0.317275 0 2.915354 0 0 -0.301668 0 3.197028 0 0 -0.311688 0 3.210409 0 0 -0.236896 -0.295034 0 3.188149 0
142
+ N N94 1 0.94914317 0.28695340 0.93878593 1 0 -0.384881 0 3.268567 0 0 -0.320291 0 3.53073 0 0 -0.338922 0 3.546918 0 0 -0.333069 -0.307229 0 3.519628 0
143
+ N N95 1 0.05085533 0.71304733 0.06121391 1 0 -0.384832 0 3.268541 0 0 -0.320303 0 3.530727 0 0 -0.338935 0 3.546919 0 0 -0.333052 -0.307241 0 3.519623 0
144
+ N N96 1 0.75292555 0.15726175 0.98547568 1 0 -0.336025 0 3.234795 0 0 -0.266157 0 3.496648 0 0 -0.284174 0 3.514479 0 0 -0.321122 -0.254382 0 3.484546 0
145
+ N N97 1 0.24707155 0.84273697 0.01452707 1 0 -0.336084 0 3.2349 0 0 -0.26622 0 3.49675 0 0 -0.284234 0 3.514572 0 0 -0.321115 -0.254445 0 3.484649 0
146
+ N N98 1 0.96895841 0.43764943 0.75324778 1 0 -0.353727 0 3.26328 0 0 -0.282301 0 3.522329 0 0 -0.300575 0 3.541046 0 0 -0.327369 -0.269125 0 3.509727 0
147
+ N N99 1 0.03104080 0.56235229 0.24675169 1 0 -0.35381 0 3.263254 0 0 -0.282389 0 3.522304 0 0 -0.300661 0 3.54102 0 0 -0.327406 -0.269212 0 3.509702 0
148
+ O O100 1 0.17946128 0.72472320 0.33402355 1 0 -0.62596 0 1.915268 0 0 -0.567924 0 2.139216 0 0 -0.594302 0 2.129017 0 0 -0.339084 -0.549482 0 2.145736 0
149
+ O O101 1 0.82053824 0.27527752 0.66597673 1 0 -0.625988 0 1.915236 0 0 -0.56795 0 2.139186 0 0 -0.594327 0 2.128986 0 0 -0.339084 -0.549507 0 2.145707 0
150
+ O O102 1 0.04616729 0.89264191 0.25092941 1 0 -0.641635 0 1.977273 0 0 -0.582588 0 2.217013 0 0 -0.609421 0 2.206862 0 0 -0.334196 -0.563338 0 2.222909 0
151
+ O O103 1 0.95383355 0.10735782 0.74906995 1 0 -0.641654 0 1.977295 0 0 -0.582604 0 2.217032 0 0 -0.609444 0 2.206897 0 0 -0.334197 -0.563351 0 2.222928 0
qmof_database/relaxed_structures/qmof-75ed9bb.cif ADDED
@@ -0,0 +1,219 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H25C45N2O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.28285581
5
+ _cell_length_b 18.23676735
6
+ _cell_length_c 18.26304697
7
+ _cell_angle_alpha 60.34852165
8
+ _cell_angle_beta 60.33726598
9
+ _cell_angle_gamma 60.13745110
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H25C45N2O17
12
+ _chemical_formula_sum 'Zn8 H50 C90 N4 O34'
13
+ _cell_volume 4332.46833941
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 0.61939556 0.79739155 0.79430748 1 1.301838 0 0.669251 0.952923 0 2.402085 0
35
+ Zn Zn1 1 0.38060481 0.20260968 0.20569249 1 1.301852 0 0.669249 0.952899 0 2.402055 0
36
+ Zn Zn2 1 0.79301745 0.62142332 0.79268335 1 1.314564 0 0.675926 0.970135 0 2.360548 0
37
+ Zn Zn3 1 0.20698189 0.37857723 0.20731691 1 1.314385 0 0.675925 0.970193 0 2.3605 0
38
+ Zn Zn4 1 0.79525120 0.79910754 0.78834367 1 1.321179 0 0.673678 0.959778 0 2.397752 0
39
+ Zn Zn5 1 0.20474778 0.20089033 0.21165974 1 1.321138 0 0.673697 0.959834 0 2.397758 0
40
+ Zn Zn6 1 0.79175612 0.79739936 0.61658546 1 1.292458 0 0.665738 0.958186 0 2.385232 0
41
+ Zn Zn7 1 0.20824078 0.20259718 0.38341525 1 1.292151 0 0.665759 0.958199 0 2.385258 0
42
+ H H8 1 0.40241767 0.14109810 0.53073077 1 0.137931 0 0.123753 0.129713 0 0.951282 0
43
+ H H9 1 0.59758063 0.85890178 0.46927144 1 0.13796 0 0.123751 0.129709 0 0.951259 0
44
+ H H10 1 0.59878256 0.03352703 0.34329793 1 0.112977 0 0.117013 0.125229 0 0.979011 0
45
+ H H11 1 0.40121448 0.96647285 0.65670436 1 0.1129 0 0.116997 0.125198 0 0.979058 0
46
+ H H12 1 0.52771560 0.14271757 0.92424336 1 0.067461 0 0.098337 0.088814 0 0.994838 0
47
+ H H13 1 0.47228334 0.85728231 0.07575853 1 0.067437 0 0.098343 0.088829 0 0.994841 0
48
+ H H14 1 0.47158405 0.07323211 0.85796154 1 0.070225 0 0.099484 0.085938 0 0.991172 0
49
+ H H15 1 0.52841447 0.92676710 0.14203979 1 0.070198 0 0.099493 0.085972 0 0.991108 0
50
+ H H16 1 0.34351469 0.02700163 0.02924600 1 0.110065 0 0.097198 0.091598 0 1.008741 0
51
+ H H17 1 0.65648361 0.97299825 0.97075565 1 0.110106 0 0.097209 0.091604 0 1.008739 0
52
+ H H18 1 0.12556007 0.93666912 0.38489085 1 0.084269 0 0.103132 0.09214 0 0.985424 0
53
+ H H19 1 0.87443315 0.06333278 0.61510686 1 0.084305 0 0.103148 0.092169 0 0.985536 0
54
+ H H20 1 0.94238228 0.00426267 0.40095290 1 0.062762 0 0.098135 0.086807 0 1.002979 0
55
+ H H21 1 0.05760819 0.99573990 0.59904585 1 0.062822 0 0.098119 0.086546 0 1.002986 0
56
+ H H22 1 0.92150782 0.15586344 0.42719542 1 0.06096 0 0.09839 0.08401 0 1.001289 0
57
+ H H23 1 0.07848306 0.84413980 0.57280224 1 0.060829 0 0.098409 0.084082 0 1.001248 0
58
+ H H24 1 0.11745382 0.39337447 0.84999327 1 0.056989 0 0.096981 0.090951 0 1.014159 0
59
+ H H25 1 0.88251510 0.60659859 0.15002355 1 0.057502 0 0.096891 0.090816 0 1.014188 0
60
+ H H26 1 0.10544386 0.54342413 0.73219419 1 0.047176 0 0.097 0.090967 0 1.008921 0
61
+ H H27 1 0.89460718 0.45652370 0.26777953 1 0.047762 0 0.097032 0.09101 0 1.008609 0
62
+ H H28 1 0.06004872 0.58165257 0.60679077 1 0.050522 0 0.099687 0.100108 0 0.999095 0
63
+ H H29 1 0.94000317 0.41830398 0.39317716 1 0.050947 0 0.099679 0.100092 0 0.999018 0
64
+ H H30 1 0.03790648 0.32050194 0.71556391 1 0.055154 0 0.102169 0.102642 0 0.994928 0
65
+ H H31 1 0.96199216 0.67950979 0.28448188 1 0.056069 0 0.102123 0.102599 0 0.994916 0
66
+ H H32 1 0.08390118 0.28174477 0.84108062 1 0.072506 0 0.101387 0.097639 0 0.997526 0
67
+ H H33 1 0.91598858 0.71826156 0.15897605 1 0.073374 0 0.101452 0.097646 0 0.997663 0
68
+ H H34 1 0.12063145 0.35943948 0.54232036 1 0.076126 0 0.106974 0.113105 0 0.997685 0
69
+ H H35 1 0.87934959 0.64055370 0.45768330 1 0.075639 0 0.106915 0.11309 0 0.997833 0
70
+ H H36 1 0.02574042 0.92023878 0.76660973 1 0.043145 0 0.09835 0.090954 0 1.007732 0
71
+ H H37 1 0.97431415 0.07973978 0.23337398 1 0.046838 0 0.098303 0.090924 0 1.007689 0
72
+ H H38 1 0.13338848 0.79516488 0.70511373 1 0.050188 0 0.099097 0.092131 0 1.003986 0
73
+ H H39 1 0.86661247 0.20481773 0.29485569 1 0.049885 0 0.099062 0.092059 0 1.004046 0
74
+ H H40 1 0.11973289 0.64329332 0.78977905 1 0.046546 0 0.09529 0.093078 0 1.012721 0
75
+ H H41 1 0.88024176 0.35670198 0.21019497 1 0.046719 0 0.095314 0.093119 0 1.012741 0
76
+ H H42 1 0.89282563 0.74040250 0.99765346 1 0.072475 0 0.100489 0.100268 0 0.999352 0
77
+ H H43 1 0.10723308 0.25958999 0.00236186 1 0.07255 0 0.100553 0.100379 0 0.99933 0
78
+ H H44 1 0.90587995 0.89209151 0.91381781 1 0.080232 0 0.101818 0.100425 0 0.999426 0
79
+ H H45 1 0.09420141 0.10789165 0.08618978 1 0.074126 0 0.101752 0.100291 0 0.999427 0
80
+ H H46 1 0.09017743 0.55507684 0.01362903 1 0.100393 0 0.110431 0.122662 0 0.995557 0
81
+ H H47 1 0.90982425 0.44492237 0.98637403 1 0.100445 0 0.110456 0.122684 0 0.995551 0
82
+ H H48 1 0.27367863 0.94527916 0.84208550 1 0.116658 0 0.113517 0.120168 0 1.000255 0
83
+ H H49 1 0.72631784 0.05471869 0.15792135 1 0.116687 0 0.11353 0.120165 0 1.000219 0
84
+ H H50 1 0.39013372 0.72389634 0.03921872 1 0.138007 0 0.116413 0.12856 0 0.992483 0
85
+ H H51 1 0.60986361 0.27610085 0.96078804 1 0.137236 0 0.116409 0.128567 0 0.992526 0
86
+ H H52 1 0.40889930 0.68136714 0.81709754 1 0.07063 0 0.11032 0.111917 0 0.978585 0
87
+ H H53 1 0.59110300 0.31863207 0.18290575 1 0.070683 0 0.110314 0.111894 0 0.978608 0
88
+ H H54 1 0.32433701 0.84188414 0.75946349 1 0.10393 0 0.103701 0.105383 0 1.015894 0
89
+ H H55 1 0.67566215 0.15811506 0.24054081 1 0.104258 0 0.103695 0.105405 0 1.015879 0
90
+ H H56 1 0.33591308 0.56126654 0.03787743 1 0.088705 0 0.112774 0.126915 0 0.99357 0
91
+ H H57 1 0.66408797 0.43873267 0.96212430 1 0.088666 0 0.112763 0.126895 0 0.993662 0
92
+ C C58 1 0.89063806 0.61585889 0.60733582 1 1.54481 0 0.228658 0.610034 0 4.177937 0
93
+ C C59 1 0.10934980 0.38413833 0.39266192 1 1.54461 0 0.228619 0.610012 0 4.17823 0
94
+ C C60 1 0.61230966 0.88959341 0.89119018 1 1.546096 0 0.227763 0.611462 0 4.168866 0
95
+ C C61 1 0.38769053 0.11040648 0.10880999 1 1.546235 0 0.227828 0.611498 0 4.168788 0
96
+ C C62 1 0.61015542 0.61380697 0.88573884 1 1.568922 0 0.229049 0.604405 0 4.167727 0
97
+ C C63 1 0.38984671 0.38619090 0.11426356 1 1.568894 0 0.229133 0.604556 0 4.167556 0
98
+ C C64 1 0.88418823 0.89767586 0.60362890 1 1.50208 0 0.228307 0.60984 0 4.173846 0
99
+ C C65 1 0.11580561 0.10232604 0.39637014 1 1.502344 0 0.228384 0.609988 0 4.173805 0
100
+ C C66 1 0.89051373 0.61356251 0.88540148 1 1.535767 0 0.229581 0.606208 0 4.166581 0
101
+ C C67 1 0.10948646 0.38643737 0.11460143 1 1.535639 0 0.229739 0.606499 0 4.165989 0
102
+ C C68 1 0.60669399 0.88956870 0.61375274 1 1.624061 0 0.224684 0.603708 0 4.210749 0
103
+ C C69 1 0.39330261 0.11043252 0.38624966 1 1.623958 0 0.224618 0.6036 0 4.210959 0
104
+ C C70 1 0.55033874 0.04188607 0.48641669 1 0.287384 0 0.097878 0.066751 0 3.605987 0
105
+ C C71 1 0.44965767 0.95811381 0.51358591 1 0.287655 0 0.097877 0.06675 0 3.605948 0
106
+ C C72 1 0.44528353 0.07745976 0.51819059 1 -0.026517 0 -0.052024 -0.076141 0 3.569648 0
107
+ C C73 1 0.55471352 0.92254012 0.48181169 1 -0.02672 0 -0.052002 -0.07608 0 3.569605 0
108
+ C C74 1 0.45124116 0.05317678 0.44355872 1 0.052549 0 0.004585 -0.042357 0 3.639859 0
109
+ C C75 1 0.54875566 0.94682377 0.55644335 1 0.052645 0 0.00456 -0.042461 0 3.639982 0
110
+ C C76 1 0.55549038 0.01789683 0.41277204 1 -0.038073 0 -0.063016 -0.08903 0 3.603841 0
111
+ C C77 1 0.44450644 0.98210372 0.58723002 1 -0.037986 0 -0.062985 -0.08893 0 3.603869 0
112
+ C C78 1 0.48339421 0.04145526 0.92176860 1 -0.010028 0 -0.070361 -0.059308 0 3.617609 0
113
+ C C79 1 0.51660495 0.95854396 0.07823241 1 -0.009906 0 -0.07032 -0.059342 0 3.617566 0
114
+ C C80 1 0.51586355 0.07881216 0.95717911 1 -0.032076 0 -0.072035 -0.059236 0 3.620324 0
115
+ C C81 1 0.48413623 0.92118705 0.04282105 1 -0.03186 0 -0.072046 -0.059251 0 3.620306 0
116
+ C C82 1 0.44406275 0.05322995 0.05164357 1 -0.026443 0 -0.009726 -0.035772 0 3.655831 0
117
+ C C83 1 0.55593641 0.94676927 0.94835690 1 -0.026566 0 -0.009713 -0.035795 0 3.655891 0
118
+ C C84 1 0.41302188 0.01513662 0.01596144 1 -0.038862 0 -0.079437 -0.068681 0 3.635067 0
119
+ C C85 1 0.58697728 0.98486260 0.98403958 1 -0.038967 0 -0.079506 -0.068712 0 3.635125 0
120
+ C C86 1 0.96830924 0.00273304 0.44444820 1 -0.008835 0 -0.077331 -0.068769 0 3.646183 0
121
+ C C87 1 0.03168312 0.99726953 0.55554906 1 -0.00848 0 -0.07727 -0.067692 0 3.64512 0
122
+ C C88 1 0.06901679 0.96415590 0.43649824 1 -0.034025 0 -0.071156 -0.062041 0 3.62521 0
123
+ C C89 1 0.93097471 0.03584734 0.56349857 1 -0.034425 0 -0.071186 -0.062361 0 3.625396 0
124
+ C C90 1 0.05693729 0.04718770 0.45274433 1 0.022876 0 -0.007708 -0.032572 0 3.65618 0
125
+ C C91 1 0.94305507 0.95281488 0.54725293 1 0.023367 0 -0.007719 -0.032308 0 3.656634 0
126
+ C C92 1 0.95533213 0.08593306 0.46034293 1 -0.028092 0 -0.069536 -0.059052 0 3.616031 0
127
+ C C93 1 0.04466000 0.91407018 0.53965411 1 -0.027952 0 -0.069535 -0.059418 0 3.61589 0
128
+ C C94 1 0.09071512 0.49428172 0.72881407 1 -0.053814 0 -0.096168 -0.080012 0 4.04015 0
129
+ C C95 1 0.90930991 0.50567607 0.27117477 1 -0.099861 0 -0.096527 -0.080474 0 4.040019 0
130
+ C C96 1 0.06466041 0.51602895 0.65857327 1 0.013622 0 -0.095053 -0.134835 0 3.983541 0
131
+ C C97 1 0.93536439 0.48393890 0.34140909 1 0.01443 0 -0.094645 -0.134369 0 3.98363 0
132
+ C C98 1 0.04548793 0.45372629 0.65283696 1 -0.049689 0 -0.010327 0.07114 0 4.009399 0
133
+ C C99 1 0.95449186 0.54625751 0.34717028 1 -0.049583 0 -0.010439 0.071016 0 4.009349 0
134
+ C C100 1 0.05374666 0.36893539 0.71881332 1 0.007983 0 -0.091227 -0.131745 0 3.97597 0
135
+ C C101 1 0.94618667 0.63106303 0.28121524 1 0.007872 0 -0.091009 -0.131405 0 3.975543 0
136
+ C C102 1 0.07930394 0.34740796 0.78944781 1 -0.078799 0 -0.094234 -0.084208 0 4.037969 0
137
+ C C103 1 0.92062216 0.65258575 0.21058884 1 -0.078668 0 -0.094492 -0.084556 0 4.037727 0
138
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141
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142
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143
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144
+ C C110 1 0.98060835 0.52329839 0.42286095 1 0.03485 0 0.002685 0.056243 0 3.971238 0
145
+ C C111 1 0.01937147 0.47669279 0.57714155 1 0.033397 0 0.002747 0.056418 0 3.97123 0
146
+ C C112 1 0.08034733 0.78349112 0.76918119 1 -0.092454 0 -0.096573 -0.083732 0 4.052682 0
147
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148
+ C C114 1 0.07284585 0.69814771 0.81663698 1 -0.036099 0 -0.098797 -0.145102 0 3.99817 0
149
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150
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151
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152
+ C C118 1 0.94591691 0.75242552 0.93374810 1 -0.042006 0 -0.090706 -0.124341 0 3.974579 0
153
+ C C119 1 0.05412609 0.24756500 0.06625626 1 -0.041316 0 -0.090731 -0.124676 0 3.974566 0
154
+ C C120 1 0.95317398 0.83771703 0.88637986 1 -0.044636 0 -0.091613 -0.078638 0 4.023957 0
155
+ C C121 1 0.04688764 0.16226681 0.11362185 1 -0.016816 0 -0.091499 -0.078198 0 4.023608 0
156
+ C C122 1 0.02032384 0.85345679 0.80377557 1 0.041829 0 -0.096239 -0.09139 0 4.035371 0
157
+ C C123 1 0.97971994 0.14652576 0.19621261 1 0.014853 0 -0.096392 -0.091672 0 4.035346 0
158
+ C C124 1 0.05030183 0.53144537 0.00690151 1 0.041851 0 -0.078955 -0.141646 0 3.953398 0
159
+ C C125 1 0.94970007 0.46855317 0.99310012 1 0.041675 0 -0.078942 -0.141655 0 3.953504 0
160
+ C C126 1 0.05193474 0.44279222 0.05638923 1 -0.02527 0 -0.009328 -0.069053 0 3.934271 0
161
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162
+ C C128 1 0.00057778 0.40992484 0.04989715 1 -0.051533 0 0.00642 0.059159 0 3.957999 0
163
+ C C129 1 0.99942583 0.59007238 0.95010319 1 -0.052343 0 0.006473 0.059184 0 3.957863 0
164
+ C C130 1 0.32968867 0.83852618 0.94403532 1 0.149976 0 0.074846 0.074848 0 3.942389 0
165
+ C C131 1 0.67030843 0.16147167 0.05597122 1 0.150044 0 0.07485 0.074832 0 3.942317 0
166
+ C C132 1 0.37650020 0.74817039 0.97798934 1 0.028637 0 -0.073612 -0.161014 0 3.915511 0
167
+ C C133 1 0.62349838 0.25182680 0.02201624 1 0.029804 0 -0.073558 -0.160913 0 3.915472 0
168
+ C C134 1 0.40663029 0.69117965 0.93124265 1 -0.012083 0 0.003655 0.095861 0 3.986303 0
169
+ C C135 1 0.59337054 0.30882023 0.06876050 1 -0.012551 0 0.003601 0.095716 0 3.986362 0
170
+ C C136 1 0.38624025 0.72584335 0.85323128 1 0.013985 0 -0.072834 -0.104267 0 3.919618 0
171
+ C C137 1 0.61376057 0.27415653 0.14677187 1 0.013836 0 -0.07276 -0.104136 0 3.919614 0
172
+ C C138 1 0.33865980 0.81654968 0.82063761 1 -0.054796 0 -0.083679 -0.064401 0 4.003348 0
173
+ C C139 1 0.66133999 0.18344952 0.17936638 1 -0.055051 0 -0.08372 -0.064481 0 4.00342 0
174
+ C C140 1 0.31046653 0.87419323 0.86558805 1 0.005967 0 -0.080225 -0.128926 0 3.978432 0
175
+ C C141 1 0.68953205 0.12580396 0.13441808 1 0.005942 0 -0.080249 -0.128928 0 3.978376 0
176
+ C C142 1 0.40835121 0.53516247 0.02058587 1 -0.039806 0 -0.076727 -0.137218 0 3.938366 0
177
+ C C143 1 0.59165024 0.46483742 0.97941587 1 -0.039145 0 -0.076718 -0.137238 0 3.938339 0
178
+ C C144 1 0.44918789 0.44258144 0.05545040 1 -0.004146 0 -0.007259 -0.065271 0 3.925384 0
179
+ C C145 1 0.55081293 0.55741844 0.94455220 1 -0.003902 0 -0.007179 -0.065097 0 3.925258 0
180
+ C C146 1 0.54297951 0.40606644 0.03462059 1 0.046317 0 0.008518 0.061111 0 3.950547 0
181
+ C C147 1 0.45702153 0.59393278 0.96538058 1 0.046785 0 0.008399 0.060926 0 3.950638 0
182
+ N N148 1 0.60055903 0.09202095 0.47392922 1 0.395059 0 0.058491 0.511446 0 4.230336 0
183
+ N N149 1 0.39943761 0.90797825 0.52607414 1 0.395023 0 0.058526 0.511479 0 4.230293 0
184
+ N N150 1 0.29954942 0.89863324 0.99279568 1 0.376452 0 0.060523 0.521176 0 4.195098 0
185
+ N N151 1 0.70044602 0.10136394 0.00721202 1 0.376106 0 0.060622 0.521253 0 4.194975 0
186
+ O O152 1 0.74981204 0.75296404 0.74725724 1 -1.20894 0 -0.572914 -1.032101 0 2.545416 0
187
+ O O153 1 0.25018604 0.24703651 0.25274365 1 -1.208866 0 -0.572917 -1.032076 0 2.54528 0
188
+ O O154 1 0.87229445 0.70003174 0.56600542 1 -1.162822 0 -0.31646 -0.546154 0 2.325084 0
189
+ O O155 1 0.12768837 0.29996548 0.43399098 1 -1.162952 0 -0.316442 -0.546189 0 2.325205 0
190
+ O O156 1 0.57041945 0.86327852 0.87464660 1 -1.17045 0 -0.32424 -0.556474 0 2.323328 0
191
+ O O157 1 0.42958084 0.13671734 0.12535715 1 -1.170518 0 -0.324226 -0.556442 0 2.323353 0
192
+ O O158 1 0.69388695 0.57262385 0.87065970 1 -1.174341 0 -0.310031 -0.536287 0 2.331698 0
193
+ O O159 1 0.30611518 0.42737401 0.12934379 1 -1.17422 0 -0.310064 -0.536364 0 2.331607 0
194
+ O O160 1 0.86875549 0.87032394 0.68751415 1 -1.155045 0 -0.315521 -0.546467 0 2.336826 0
195
+ O O161 1 0.13124200 0.12967462 0.31248473 1 -1.155151 0 -0.315578 -0.546592 0 2.336913 0
196
+ O O162 1 0.86573861 0.57174842 0.86742072 1 -1.158532 0 -0.311686 -0.541089 0 2.349526 0
197
+ O O163 1 0.13426993 0.42825284 0.13257080 1 -1.158193 0 -0.311778 -0.541249 0 2.349341 0
198
+ O O164 1 0.68946599 0.85915937 0.57199623 1 -1.175511 0 -0.313406 -0.540721 0 2.313403 0
199
+ O O165 1 0.31052957 0.14084117 0.42800701 1 -1.175486 0 -0.313363 -0.540678 0 2.31353 0
200
+ O O166 1 0.87014376 0.69803032 0.85937675 1 -1.179188 0 -0.302249 -0.535858 0 2.405296 0
201
+ O O167 1 0.12984786 0.30196885 0.14063569 1 -1.179235 0 -0.302349 -0.535984 0 2.405097 0
202
+ O O168 1 0.56781745 0.87709080 0.69677362 1 -1.168631 0 -0.304059 -0.525231 0 2.330371 0
203
+ O O169 1 0.43217959 0.12290907 0.30322921 1 -1.168596 0 -0.304053 -0.525217 0 2.330475 0
204
+ O O170 1 0.57247742 0.69800665 0.85561120 1 -1.181607 0 -0.304102 -0.5374 0 2.399242 0
205
+ O O171 1 0.42752488 0.30199258 0.14438716 1 -1.181671 0 -0.304103 -0.537401 0 2.399291 0
206
+ O O172 1 0.85533060 0.88099046 0.56435699 1 -1.159165 0 -0.318452 -0.548754 0 2.322159 0
207
+ O O173 1 0.14466307 0.11901010 0.43564280 1 -1.158857 0 -0.318481 -0.54878 0 2.322109 0
208
+ O O174 1 0.86036512 0.57725921 0.69095657 1 -1.173039 0 -0.310514 -0.543855 0 2.354799 0
209
+ O O175 1 0.13963364 0.42273933 0.30904498 1 -1.172661 0 -0.310563 -0.54396 0 2.355054 0
210
+ O O176 1 0.69666463 0.87157167 0.86295924 1 -1.161651 0 -0.31317 -0.543107 0 2.331293 0
211
+ O O177 1 0.30333398 0.12843292 0.13703722 1 -1.161626 0 -0.313247 -0.543206 0 2.331281 0
212
+ O O178 1 0.61672689 0.15091082 0.40027481 1 -0.456238 0 -0.137047 -0.340936 0 1.877015 0
213
+ O O179 1 0.62009719 0.07433923 0.53809740 1 -0.445651 0 -0.125757 -0.316582 0 1.865929 0
214
+ O O180 1 0.38327101 0.84908839 0.59972848 1 -0.4563 0 -0.137048 -0.340948 0 1.87696 0
215
+ O O181 1 0.37989860 0.92566065 0.46190551 1 -0.445627 0 -0.125834 -0.316654 0 1.865972 0
216
+ O O182 1 0.26254093 0.97986278 0.95883098 1 -0.463352 0 -0.145027 -0.353344 0 1.875675 0
217
+ O O183 1 0.31273143 0.86486155 0.06503120 1 -0.464605 0 -0.137296 -0.345194 0 1.88923 0
218
+ O O184 1 0.68726508 0.13513429 0.93497662 1 -0.464429 0 -0.137361 -0.345222 0 1.889069 0
219
+ O O185 1 0.73745388 0.02013439 0.04117758 1 -0.463207 0 -0.145091 -0.353438 0 1.875729 0
qmof_database/relaxed_structures/qmof-767dd1d.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ErH12C11O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.70424394
5
+ _cell_length_b 9.95020691
6
+ _cell_length_c 10.47597454
7
+ _cell_angle_alpha 93.58861728
8
+ _cell_angle_beta 107.61585918
9
+ _cell_angle_gamma 108.56999059
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ErH12C11O8
12
+ _chemical_formula_sum 'Er2 H24 C22 O16'
13
+ _cell_volume 621.53808437
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
+ Er Er0 1 0.76087634 0.58507222 0.42241047 1 0 2.292876 0 1.570742 0 0 2.14567 0 2.036285 0 0 2.281729 0 1.835178 0 0 1.506687 2.108388 0 2.066064 0
49
+ Er Er1 1 0.23912156 0.41492247 0.57758499 1 0 2.292886 0 1.570689 0 0 2.145642 0 2.036283 0 0 2.281722 0 1.835125 0 0 1.506686 2.108361 0 2.066048 0
50
+ H H2 1 0.59373209 0.67211879 0.04561399 1 0 0.126413 0 0.939955 0 0 0.133596 0 1.00468 0 0 0.138312 0 0.999935 0 0 0.116184 0.130197 0 1.007883 0
51
+ H H3 1 0.40626504 0.32788022 0.95438537 1 0 0.126393 0 0.939949 0 0 0.133532 0 1.004716 0 0 0.138243 0 0.999988 0 0 0.116172 0.130136 0 1.007915 0
52
+ H H4 1 0.59425678 0.95088515 0.74680079 1 0 0.10047 0 0.932314 0 0 0.113226 0 0.986356 0 0 0.117125 0 0.983043 0 0 0.108198 0.110328 0 0.988867 0
53
+ H H5 1 0.40575190 0.04911494 0.25319993 1 0 0.100454 0 0.932344 0 0 0.113222 0 0.986371 0 0 0.117131 0 0.983048 0 0 0.108196 0.110325 0 0.988883 0
54
+ H H6 1 0.80208489 0.16351317 0.93170796 1 0 0.086604 0 0.97195 0 0 0.095617 0 1.0386 0 0 0.097657 0 1.039259 0 0 0.101471 0.094316 0 1.037913 0
55
+ H H7 1 0.19791909 0.83648693 0.06829375 1 0 0.086602 0 0.971938 0 0 0.095594 0 1.03862 0 0 0.097629 0 1.039281 0 0 0.101473 0.09429 0 1.037947 0
56
+ H H8 1 0.91782273 0.13134369 0.17325098 1 0 0.101144 0 0.945075 0 0 0.110519 0 1.008189 0 0 0.113994 0 1.005534 0 0 0.107664 0.108058 0 1.009911 0
57
+ H H9 1 0.08217849 0.86865426 0.82675103 1 0 0.101176 0 0.945107 0 0 0.110558 0 1.008197 0 0 0.114033 0 1.005546 0 0 0.107686 0.108095 0 1.009921 0
58
+ H H10 1 0.97031286 0.34535167 0.80879723 1 0 0.107902 0 0.931108 0 0 0.120804 0 0.994147 0 0 0.122399 0 0.994524 0 0 0.107947 0.119341 0 0.994528 0
59
+ H H11 1 0.02968468 0.65465386 0.19121019 1 0 0.107937 0 0.931078 0 0 0.120825 0 0.994106 0 0 0.122421 0 0.994483 0 0 0.107967 0.119364 0 0.99449 0
60
+ H H12 1 0.69989150 0.33634078 0.81173374 1 0 0.116966 0 0.935296 0 0 0.130229 0 0.995327 0 0 0.133003 0 0.993827 0 0 0.107006 0.128307 0 0.996383 0
61
+ H H13 1 0.30010450 0.66366470 0.18826669 1 0 0.116932 0 0.935408 0 0 0.130234 0 0.995373 0 0 0.132984 0 0.993903 0 0 0.107007 0.128312 0 0.99643 0
62
+ H H14 1 0.86534816 0.59172509 0.93277226 1 0 0.070332 0 0.938945 0 0 0.090068 0 0.9971 0 0 0.090451 0 0.998448 0 0 0.092111 0.089904 0 0.995736 0
63
+ H H15 1 0.13464313 0.40828041 0.06722916 1 0 0.070305 0 0.938989 0 0 0.090049 0 0.997153 0 0 0.090432 0 0.998504 0 0 0.092108 0.089885 0 0.995787 0
64
+ H H16 1 0.13218814 0.60262557 0.92623666 1 0 0.071156 0 0.939829 0 0 0.089736 0 0.999472 0 0 0.090263 0 1.000633 0 0 0.091707 0.089321 0 0.998689 0
65
+ H H17 1 0.86780590 0.39738209 0.07376732 1 0 0.071148 0 0.939738 0 0 0.089752 0 0.999373 0 0 0.09028 0 1.000531 0 0 0.091698 0.089338 0 0.998584 0
66
+ H H18 1 0.63550898 0.73988896 0.60961809 1 0 0.436246 0 0.870327 0 0 0.405738 0 0.933006 0 0 0.416392 0 0.917683 0 0 0.298682 0.398228 0 0.944003 0
67
+ H H19 1 0.36449597 0.26011005 0.39038185 1 0 0.436216 0 0.870384 0 0 0.405736 0 0.933 0 0 0.416393 0 0.917675 0 0 0.298701 0.398231 0 0.943994 0
68
+ H H20 1 0.24169886 0.76546653 0.55705776 1 0 0.454144 0 0.834057 0 0 0.425076 0 0.892114 0 0 0.436485 0 0.875532 0 0 0.30775 0.417177 0 0.903729 0
69
+ H H21 1 0.75830297 0.23453248 0.44294157 1 0 0.454172 0 0.834022 0 0 0.425102 0 0.892084 0 0 0.436506 0 0.87551 0 0 0.307757 0.417203 0 0.903701 0
70
+ H H22 1 0.86109800 0.86203945 0.60755296 1 0 0.450603 0 0.84827 0 0 0.418248 0 0.913773 0 0 0.429866 0 0.896772 0 0 0.297555 0.410142 0 0.925726 0
71
+ H H23 1 0.13890480 0.13795848 0.39244554 1 0 0.450698 0 0.848134 0 0 0.4183 0 0.91372 0 0 0.429921 0 0.896714 0 0 0.297589 0.410199 0 0.925668 0
72
+ H H24 1 0.10789035 0.86187511 0.46276250 1 0 0.444924 0 0.849889 0 0 0.413533 0 0.912222 0 0 0.425584 0 0.894838 0 0 0.302154 0.405 0 0.924661 0
73
+ H H25 1 0.89211305 0.13812390 0.53723617 1 0 0.444944 0 0.849852 0 0 0.413568 0 0.912163 0 0 0.425611 0 0.894791 0 0 0.302172 0.405035 0 0.924599 0
74
+ C C26 1 0.83494445 0.87227108 0.26720052 1 0 0.692666 0 3.862356 0 0 0.641889 0 4.154836 0 0 0.676887 0 4.148048 0 0 0.227879 0.618307 0 4.160204 0
75
+ C C27 1 0.16505522 0.12772686 0.73279928 1 0 0.692715 0 3.862403 0 0 0.641966 0 4.154853 0 0 0.676965 0 4.148062 0 0 0.227901 0.618351 0 4.160256 0
76
+ C C28 1 0.76165464 0.89945687 0.12457482 1 0 -0.087966 0 3.773342 0 0 -0.062827 0 4.009842 0 0 -0.072772 0 4.032865 0 0 -0.018898 -0.056199 0 3.993686 0
77
+ C C29 1 0.23834584 0.10054537 0.87542441 1 0 -0.088142 0 3.773431 0 0 -0.063002 0 4.009939 0 0 -0.072939 0 4.032952 0 0 -0.018942 -0.056365 0 3.993771 0
78
+ C C30 1 0.63957672 0.77996433 0.02065716 1 0 -0.063295 0 3.685068 0 0 -0.101817 0 3.936363 0 0 -0.097923 0 3.952718 0 0 -0.071286 -0.103924 0 3.924325 0
79
+ C C31 1 0.36042921 0.22003361 0.97934291 1 0 -0.06323 0 3.684987 0 0 -0.101711 0 3.93631 0 0 -0.097824 0 3.952666 0 0 -0.071269 -0.103818 0 3.92426 0
80
+ C C32 1 0.58033950 0.79762781 0.88459107 1 0 -0.085945 0 3.782793 0 0 -0.060884 0 4.022106 0 0 -0.070753 0 4.044821 0 0 -0.022554 -0.05426 0 4.006183 0
81
+ C C33 1 0.41965860 0.20237014 0.11541033 1 0 -0.085925 0 3.782714 0 0 -0.060891 0 4.022045 0 0 -0.070751 0 4.044757 0 0 -0.022551 -0.054262 0 4.006106 0
82
+ C C34 1 0.63906722 0.93655076 0.85272257 1 0 -0.039053 0 3.697379 0 0 -0.068782 0 3.951318 0 0 -0.065454 0 3.968642 0 0 -0.072841 -0.070536 0 3.939432 0
83
+ C C35 1 0.36093989 0.06344934 0.14727880 1 0 -0.039059 0 3.697315 0 0 -0.068782 0 3.951235 0 0 -0.065463 0 3.968559 0 0 -0.072827 -0.070532 0 3.939346 0
84
+ C C36 1 0.75739113 0.05597865 0.95670266 1 0 -0.072249 0 3.761805 0 0 -0.084368 0 4.01956 0 0 -0.090023 0 4.043734 0 0 -0.085352 -0.08086 0 4.003171 0
85
+ C C37 1 0.24261324 0.94401927 0.04329520 1 0 -0.072186 0 3.761726 0 0 -0.084296 0 4.019484 0 0 -0.089948 0 4.043658 0 0 -0.085337 -0.080799 0 4.00311 0
86
+ C C38 1 0.82129724 0.03806845 0.09216492 1 0 -0.042659 0 3.709582 0 0 -0.070501 0 3.960449 0 0 -0.068035 0 3.980267 0 0 -0.071679 -0.071608 0 3.946782 0
87
+ C C39 1 0.17870123 0.96192734 0.90783549 1 0 -0.042673 0 3.709524 0 0 -0.070523 0 3.960392 0 0 -0.06805 0 3.9802 0 0 -0.071686 -0.071614 0 3.946713 0
88
+ C C40 1 0.45982532 0.66715233 0.77761234 1 0 0.650903 0 3.895499 0 0 0.600295 0 4.186988 0 0 0.633702 0 4.186165 0 0 0.206216 0.577047 0 4.192138 0
89
+ C C41 1 0.54017807 0.33284669 0.22238824 1 0 0.650944 0 3.895427 0 0 0.600342 0 4.186927 0 0 0.633744 0 4.186113 0 0 0.20621 0.577102 0 4.192068 0
90
+ C C42 1 0.81409154 0.46256733 0.67548254 1 0 0.793571 0 3.732015 0 0 0.75297 0 4.018874 0 0 0.789565 0 4.014812 0 0 0.241209 0.727839 0 4.028114 0
91
+ C C43 1 0.18590775 0.53743276 0.32451635 1 0 0.793746 0 3.731813 0 0 0.753107 0 4.018711 0 0 0.78971 0 4.014627 0 0 0.241205 0.727994 0 4.027923 0
92
+ C C44 1 0.86070010 0.40755617 0.80815686 1 0 -0.271532 0 3.62664 0 0 -0.310653 0 3.876069 0 0 -0.316019 0 3.881023 0 0 -0.1549 -0.306574 0 3.872202 0
93
+ C C45 1 0.13929805 0.59245040 0.19184501 1 0 -0.27172 0 3.626859 0 0 -0.310794 0 3.876209 0 0 -0.31615 0 3.881171 0 0 -0.154976 -0.306712 0 3.872329 0
94
+ C C46 1 0.97509364 0.52947889 0.93331617 1 0 -0.071667 0 3.626342 0 0 -0.109395 0 3.881629 0 0 -0.109372 0 3.894313 0 0 -0.155668 -0.109088 0 3.872248 0
95
+ C C47 1 0.02490354 0.47052877 0.06668652 1 0 -0.071504 0 3.626326 0 0 -0.109294 0 3.881622 0 0 -0.109265 0 3.894303 0 0 -0.155614 -0.108998 0 3.872238 0
96
+ O O48 1 0.72363346 0.75076706 0.28884025 1 0 -0.746685 0 2.072092 0 0 -0.69335 0 2.332396 0 0 -0.732418 0 2.317384 0 0 -0.415013 -0.674672 0 2.338898 0
97
+ O O49 1 0.27636523 0.24923196 0.71116037 1 0 -0.746664 0 2.072051 0 0 -0.693323 0 2.332332 0 0 -0.7324 0 2.317323 0 0 -0.415011 -0.674638 0 2.338836 0
98
+ O O50 1 0.00653262 0.96459413 0.35712881 1 0 -0.627867 0 1.997056 0 0 -0.565438 0 2.211036 0 0 -0.590128 0 2.198434 0 0 -0.300542 -0.547708 0 2.219147 0
99
+ O O51 1 0.99346668 0.03540596 0.64286912 1 0 -0.627835 0 1.997037 0 0 -0.565465 0 2.211012 0 0 -0.590152 0 2.198417 0 0 -0.300562 -0.547718 0 2.219138 0
100
+ O O52 1 0.41056523 0.54272847 0.80828739 1 0 -0.652625 0 1.983662 0 0 -0.608701 0 2.229206 0 0 -0.641646 0 2.220255 0 0 -0.354725 -0.592153 0 2.2342 0
101
+ O O53 1 0.58943719 0.45727161 0.19171115 1 0 -0.652668 0 1.983631 0 0 -0.608736 0 2.229159 0 0 -0.641682 0 2.220216 0 0 -0.354724 -0.592199 0 2.234171 0
102
+ O O54 1 0.40793234 0.68016752 0.65006999 1 0 -0.740177 0 2.112527 0 0 -0.669635 0 2.337208 0 0 -0.703327 0 2.325909 0 0 -0.357473 -0.651396 0 2.344435 0
103
+ O O55 1 0.59207105 0.31983151 0.34993155 1 0 -0.740172 0 2.112536 0 0 -0.669661 0 2.337237 0 0 -0.703356 0 2.325942 0 0 -0.357499 -0.651433 0 2.344466 0
104
+ O O56 1 0.62129473 0.46601195 0.61209787 1 0 -0.78414 0 2.102672 0 0 -0.727217 0 2.360563 0 0 -0.772499 0 2.348766 0 0 -0.397078 -0.708202 0 2.36662 0
105
+ O O57 1 0.37870219 0.53398382 0.38789937 1 0 -0.784169 0 2.102527 0 0 -0.727258 0 2.360469 0 0 -0.772547 0 2.348676 0 0 -0.397048 -0.708256 0 2.366525 0
106
+ O O58 1 0.96873437 0.51000692 0.62372201 1 0 -0.812748 0 2.099915 0 0 -0.757547 0 2.359165 0 0 -0.804748 0 2.348827 0 0 -0.413192 -0.737558 0 2.364606 0
107
+ O O59 1 0.03126627 0.48998994 0.37627697 1 0 -0.812793 0 2.099878 0 0 -0.757599 0 2.359159 0 0 -0.804784 0 2.348788 0 0 -0.41319 -0.737613 0 2.364589 0
108
+ O O60 1 0.77217769 0.75638016 0.58480348 1 0 -0.95676 0 1.890467 0 0 -0.910367 0 2.094986 0 0 -0.941084 0 2.055197 0 0 -0.671957 -0.896408 0 2.117898 0
109
+ O O61 1 0.22782393 0.24361561 0.41519467 1 0 -0.956802 0 1.890391 0 0 -0.9104 0 2.094946 0 0 -0.941123 0 2.05515 0 0 -0.672006 -0.896446 0 2.117849 0
110
+ O O62 1 0.11023980 0.76519640 0.48180904 1 0 -0.941607 0 1.905014 0 0 -0.885735 0 2.098774 0 0 -0.917226 0 2.060249 0 0 -0.657258 -0.870757 0 2.121604 0
111
+ O O63 1 0.88976203 0.23480261 0.51818933 1 0 -0.941672 0 1.904967 0 0 -0.885791 0 2.098703 0 0 -0.917282 0 2.06019 0 0 -0.657293 -0.870815 0 2.121535 0
qmof_database/relaxed_structures/qmof-7aa1e33.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeP2H12C6(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.59283311
5
+ _cell_length_b 8.72260483
6
+ _cell_length_c 8.35060734
7
+ _cell_angle_alpha 70.30430879
8
+ _cell_angle_beta 80.44597187
9
+ _cell_angle_gamma 81.37514397
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeP2H12C6(NO3)2
12
+ _chemical_formula_sum 'Fe2 P4 H24 C12 N4 O12'
13
+ _cell_volume 578.11523195
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
+ Fe Fe0 1 0.24489168 0.55932459 0.42614771 1 1.63764 3.966664 0.90327 1.331597 4.680072 2.735671 3.904
35
+ Fe Fe1 1 0.75510442 0.44066794 0.57385995 1 1.637648 3.966663 0.903288 1.331629 4.680084 2.735711 3.904
36
+ P P2 1 0.56901435 0.53854986 0.23271153 1 3.217625 -0.00346 0.343688 1.252634 -0.005299 5.38344 -0.002
37
+ P P3 1 0.07430679 0.23617969 0.45522107 1 3.282789 0.025218 0.368315 1.314608 0.025889 5.316948 0.024
38
+ P P4 1 0.43098790 0.46143452 0.76729118 1 3.216887 -0.00344 0.34376 1.252622 -0.005286 5.382799 -0.002
39
+ P P5 1 0.92569037 0.76381716 0.54477626 1 3.28289 0.025218 0.368471 1.31478 0.025888 5.316249 0.024
40
+ H H6 1 0.68128835 0.77280263 0.00642534 1 0.06303 -0.001509 0.122346 0.141149 -0.000881 0.974755 -0.001
41
+ H H7 1 0.62194235 0.62898428 0.92293867 1 0.161156 -0.005666 0.12431 0.160778 -0.004272 1.017596 -0.005
42
+ H H8 1 0.10957137 0.99142670 0.68421778 1 0.154412 0.025468 0.12437 0.16384 0.009674 1.000373 0.019
43
+ H H9 1 0.19184519 0.15442905 0.71908567 1 0.075651 0.000199 0.118175 0.130034 -0.000573 1.019934 0.0
44
+ H H10 1 0.93262301 0.76790775 0.03463861 1 0.082851 0.00033 0.118103 0.104847 0.000419 0.962561 0.0
45
+ H H11 1 0.96931693 0.58269233 0.20745884 1 0.090659 -0.02682 0.108861 0.087131 -0.021571 1.028438 -0.018
46
+ H H12 1 0.87311651 0.31668371 0.15945034 1 0.121871 -0.026549 0.115199 0.108771 -0.021406 1.005056 -0.02
47
+ H H13 1 0.78041659 0.36917969 0.96861208 1 0.092979 0.000292 0.117928 0.110788 0.000229 0.981567 0.0
48
+ H H14 1 0.44562504 0.11324332 0.73471250 1 0.069109 0.000499 0.111786 0.099107 -0.000371 1.002306 0.0
49
+ H H15 1 0.49116956 0.89923946 0.75680297 1 0.087886 0.034305 0.116937 0.115608 0.013034 0.977554 0.022
50
+ H H16 1 0.38265586 0.80802037 0.53078831 1 0.133319 0.031085 0.114049 0.107303 0.012102 1.032902 0.023
51
+ H H17 1 0.27021916 0.96766794 0.38113458 1 0.142403 -3e-06 0.117948 0.117807 -0.000573 1.005423 0.0
52
+ H H18 1 0.31871482 0.22719067 0.99358198 1 0.062962 -0.001509 0.12235 0.141145 -0.000881 0.974694 -0.001
53
+ H H19 1 0.37806528 0.37101843 0.07706405 1 0.16108 -0.005662 0.124315 0.160762 -0.004269 1.01753 -0.005
54
+ H H20 1 0.89042908 0.00857870 0.31578029 1 0.154357 0.025473 0.124392 0.163882 0.009675 1.000286 0.019
55
+ H H21 1 0.80814576 0.84557758 0.28090156 1 0.0757 0.000198 0.118166 0.130002 -0.000573 1.019873 0.0
56
+ H H22 1 0.06737883 0.23209065 0.96536926 1 0.082828 0.00033 0.118063 0.104791 0.000419 0.962635 0.0
57
+ H H23 1 0.03068993 0.41729610 0.79255461 1 0.090797 -0.026814 0.10879 0.087045 -0.021569 1.028629 -0.018
58
+ H H24 1 0.12688325 0.68330484 0.84055711 1 0.121829 -0.026539 0.115226 0.108811 -0.021397 1.005037 -0.019
59
+ H H25 1 0.21958182 0.63081470 0.03138722 1 0.092909 0.000293 0.117947 0.110831 0.000229 0.98155 0.0
60
+ H H26 1 0.55438027 0.88675786 0.26528284 1 0.069087 0.000499 0.111794 0.099074 -0.000371 1.002287 0.0
61
+ H H27 1 0.50883575 0.10076166 0.24319120 1 0.08785 0.034306 0.116964 0.115653 0.013033 0.97758 0.022
62
+ H H28 1 0.61734712 0.19197976 0.46920786 1 0.133346 0.031085 0.114059 0.107332 0.012103 1.03292 0.023
63
+ H H29 1 0.72978239 0.03234062 0.61885483 1 0.142465 -2e-06 0.117969 0.117844 -0.000574 1.005356 0.0
64
+ C C30 1 0.68277910 0.64219624 0.02345552 1 -0.042377 0.003945 -0.055766 -0.36948 -0.005505 3.881712 0.01
65
+ C C31 1 0.18649960 0.09257388 0.62579844 1 -0.11803 0.027012 -0.057538 -0.384198 0.01242 3.8907 0.009
66
+ C C32 1 0.96217308 0.63498332 0.06848172 1 0.304191 -0.014748 -0.048366 -0.091192 -0.021229 3.894685 -0.008
67
+ C C33 1 0.87321160 0.39893633 0.02566028 1 0.296017 -0.016772 -0.050075 -0.1035 -0.023194 3.875011 -0.009
68
+ C C34 1 0.47296477 0.02406041 0.66527487 1 0.329888 0.022543 -0.046331 -0.095363 0.011263 3.869908 0.012
69
+ C C35 1 0.37053069 0.93954231 0.45539678 1 0.260043 0.025296 -0.054999 -0.119564 0.01217 3.870326 0.014
70
+ C C36 1 0.31721912 0.35780452 0.97654603 1 -0.042209 0.003957 -0.055704 -0.369395 -0.005493 3.881583 0.01
71
+ C C37 1 0.81349973 0.90742991 0.37419209 1 -0.118098 0.027023 -0.057537 -0.384165 0.012423 3.890395 0.009
72
+ C C38 1 0.03782408 0.36501320 0.93153133 1 0.304223 -0.014751 -0.048256 -0.091025 -0.021227 3.895092 -0.008
73
+ C C39 1 0.12678550 0.60106215 0.97434359 1 0.296222 -0.016774 -0.050136 -0.103565 -0.023197 3.874924 -0.009
74
+ C C40 1 0.52703572 0.97594363 0.33472135 1 0.329953 0.02254 -0.046326 -0.095344 0.011263 3.869909 0.012
75
+ C C41 1 0.62946511 0.06046065 0.54459709 1 0.259995 0.025291 -0.055007 -0.119637 0.012167 3.870553 0.014
76
+ N N42 1 0.84276966 0.56755866 0.01864586 1 -1.068503 -0.235677 -0.255882 0.095013 -0.239391 3.541411 -0.185
77
+ N N43 1 0.34447729 0.03396324 0.57063214 1 -1.06424 0.292912 -0.251961 0.109384 0.141411 3.510094 0.225
78
+ N N44 1 0.15722856 0.43244210 0.98135569 1 -1.068693 -0.235587 -0.25593 0.094902 -0.2393 3.541537 -0.184
79
+ N N45 1 0.65552562 0.96603933 0.42936306 1 -1.064252 0.29293 -0.251963 0.109356 0.14142 3.510162 0.225
80
+ O O46 1 0.40871409 0.64933847 0.24765452 1 -1.364523 0.186991 -0.372843 -0.718879 0.09196 2.205904 0.136
81
+ O O47 1 0.67270001 0.54948574 0.36582036 1 -1.364662 0.202226 -0.377161 -0.756857 0.099611 2.363309 0.151
82
+ O O48 1 0.15679190 0.39819267 0.37926498 1 -1.35484 0.212422 -0.370861 -0.748766 0.103757 2.369706 0.16
83
+ O O49 1 0.91367641 0.27094077 0.56366544 1 -1.357325 0.218838 -0.376098 -0.742418 0.107093 2.301346 0.163
84
+ O O50 1 0.54830816 0.36779692 0.24302352 1 -1.441386 0.020019 -0.355161 -0.717594 0.008752 2.139354 0.016
85
+ O O51 1 0.06009750 0.16309578 0.32058960 1 -1.427595 0.034874 -0.352303 -0.702562 0.014343 2.091808 0.029
86
+ O O52 1 0.59129234 0.35066460 0.75235306 1 -1.364173 0.186965 -0.372833 -0.718937 0.091951 2.206262 0.136
87
+ O O53 1 0.32731732 0.45050915 0.63416586 1 -1.364688 0.202222 -0.377148 -0.756841 0.099605 2.363264 0.151
88
+ O O54 1 0.84320395 0.60180874 0.62072353 1 -1.354829 0.212416 -0.370792 -0.748784 0.103756 2.369885 0.16
89
+ O O55 1 0.08632513 0.72906805 0.43632865 1 -1.357338 0.218813 -0.376093 -0.742459 0.107085 2.301161 0.163
90
+ O O56 1 0.45169290 0.63222742 0.75697994 1 -1.441238 0.020045 -0.355295 -0.717648 0.008766 2.138499 0.016
91
+ O O57 1 0.93987458 0.83690852 0.67942225 1 -1.427544 0.034877 -0.352475 -0.702689 0.014344 2.091229 0.029
qmof_database/relaxed_structures/qmof-7b7e338.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoP2H9C3NO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.45975765
5
+ _cell_length_b 8.58040950
6
+ _cell_length_c 8.46228312
7
+ _cell_angle_alpha 92.08256146
8
+ _cell_angle_beta 89.41719820
9
+ _cell_angle_gamma 96.09951482
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoP2H9C3NO7
12
+ _chemical_formula_sum 'Co2 P4 H18 C6 N2 O14'
13
+ _cell_volume 393.91963915
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Co Co0 1 0.83847825 0.90415926 0.13373187 1 1.196185 -2.837205 1.760384 -2.615 1.167721 -2.843744 2.14658 -2.684 1.242225 -2.889971 2.078222 -2.752 0.663083 1.102223 -2.793354 2.200837 -2.615
45
+ Co Co1 1 0.16152726 0.09584072 0.86626832 1 1.196226 2.837209 1.760293 2.615 1.167754 2.843743 2.14648 2.684 1.242275 2.889969 2.078126 2.752 0.663109 1.102273 2.793355 2.200735 2.615
46
+ P P2 1 0.28971601 0.87461789 0.33626814 1 1.449834 -0.004085 4.725421 -0.002 1.292686 -0.005932 5.22884 -0.004 1.342782 -0.004457 5.192759 -0.003 0.366764 1.256809 -0.007606 5.252415 -0.005
47
+ P P3 1 0.71028608 0.12538217 0.66373062 1 1.449835 0.004088 4.725383 0.002 1.292704 0.005933 5.228793 0.004 1.342795 0.004463 5.19272 0.003 0.366786 1.256825 0.007606 5.252376 0.005
48
+ P P4 1 0.30444780 0.75073722 0.00105949 1 1.435023 -0.000692 4.85601 0.0 1.276975 -0.001745 5.361206 -0.001 1.329419 -0.001218 5.326345 -0.001 0.343241 1.237797 -0.002307 5.385794 -0.001
49
+ P P5 1 0.69555562 0.24926046 0.99893928 1 1.434926 0.00069 4.856033 0.0 1.27693 0.001746 5.361176 0.001 1.329375 0.001227 5.326302 0.001 0.343198 1.237731 0.002307 5.385802 0.001
50
+ H H6 1 0.26239879 0.25739712 0.19500500 1 0.343467 -7.8e-05 0.864587 0.0 0.323834 -7.5e-05 0.924196 0.0 0.331811 -0.0001 0.918281 0.0 0.312915 0.318158 -4.1e-05 0.928469 0.0
51
+ H H7 1 0.73760472 0.74260403 0.80499748 1 0.343476 7.9e-05 0.864561 0.0 0.323821 7.5e-05 0.924194 0.0 0.331797 0.000101 0.918278 0.0 0.312891 0.318158 4.1e-05 0.928437 0.0
52
+ H H8 1 0.09832000 0.21041049 0.35774980 1 0.346709 9.9e-05 0.842073 0.0 0.326815 0.000123 0.89971 0.0 0.334292 0.000133 0.893958 0.0 0.321204 0.322785 9.6e-05 0.902379 0.0
53
+ H H9 1 0.90167302 0.78958974 0.64224836 1 0.346723 -9.7e-05 0.842045 0.0 0.326788 -0.000123 0.899738 0.0 0.334266 -0.000134 0.893987 0.0 0.321191 0.32275 -9.6e-05 0.902407 0.0
54
+ H H10 1 0.34863660 0.90036356 0.59127121 1 0.442184 -9.4e-05 0.850324 0.0 0.411215 -0.000177 0.918265 0.0 0.422724 -0.000177 0.901585 0.0 0.311496 0.402549 -0.00018 0.931187 0.0
55
+ H H11 1 0.65136730 0.09963646 0.40872768 1 0.442173 9.4e-05 0.850322 0.0 0.41121 0.000177 0.918262 0.0 0.42272 0.000178 0.90158 0.0 0.311504 0.402545 0.00018 0.931183 0.0
56
+ H H12 1 0.00650217 0.66943331 0.77501383 1 0.336402 -1.3e-05 0.905673 0.0 0.313465 -1.3e-05 0.96813 0.0 0.322126 -1.1e-05 0.961973 0.0 0.307063 0.307225 -1.7e-05 0.972899 0.0
57
+ H H13 1 0.99349872 0.33056568 0.22498005 1 0.336394 1.3e-05 0.905743 0.0 0.313463 1.3e-05 0.968195 0.0 0.322125 1e-05 0.962037 0.0 0.307074 0.307229 1.7e-05 0.97296 0.0
58
+ H H14 1 0.55901914 0.61788040 0.28507617 1 0.102351 0.000168 0.959646 0.0 0.115336 0.00011 1.028535 0.0 0.116225 0.000141 1.028242 0.0 0.107419 0.113389 5.8e-05 1.029799 0.0
59
+ H H15 1 0.44097922 0.38211954 0.71493305 1 0.102371 -0.000169 0.959619 0.0 0.115323 -0.000109 1.028523 0.0 0.116214 -0.000141 1.02823 0.0 0.107425 0.113378 -5.8e-05 1.02979 0.0
60
+ H H16 1 0.41615410 0.49838016 0.13572467 1 0.104042 -1.7e-05 0.961721 0.0 0.116565 -2.2e-05 1.027297 0.0 0.118572 -2.6e-05 1.026359 0.0 0.10811 0.114129 -1.5e-05 1.028596 0.0
61
+ H H17 1 0.58385215 0.50161971 0.86428151 1 0.104104 1.6e-05 0.961651 0.0 0.116595 2.2e-05 1.027243 0.0 0.118602 2.5e-05 1.026305 0.0 0.108116 0.114159 1.5e-05 1.02854 0.0
62
+ H H18 1 0.44047757 0.39958056 0.42463942 1 0.069842 3.5e-05 0.94859 0.0 0.08534 3.5e-05 1.012989 0.0 0.085845 2e-05 1.013324 0.0 0.111876 0.084816 6.9e-05 1.012833 0.0
63
+ H H19 1 0.55950229 0.60042199 0.57537339 1 0.069911 -3.4e-05 0.94849 0.0 0.085449 -3.6e-05 1.012831 0.0 0.085953 -2e-05 1.013161 0.0 0.111881 0.084923 -6.9e-05 1.01268 0.0
64
+ H H20 1 0.16260639 0.48708837 0.45597197 1 0.068915 -1.3e-05 0.937265 0.0 0.083615 -7e-06 1.00068 0.0 0.084694 -8e-06 1.00002 0.0 0.108191 0.082825 -1.9e-05 1.000961 0.0
65
+ H H21 1 0.83736942 0.51291456 0.54402274 1 0.068935 1.3e-05 0.937361 0.0 0.083618 8e-06 1.000783 0.0 0.084694 9e-06 1.000121 0.0 0.108215 0.082829 1.9e-05 1.001064 0.0
66
+ H H22 1 0.90217964 0.56548668 0.15217930 1 0.412578 -5e-06 0.870449 0.0 0.384741 -8e-05 0.94395 0.0 0.395817 -2e-05 0.932095 0.0 0.305227 0.37679 -7.7e-05 0.952408 0.0
67
+ H H23 1 0.09782109 0.43451460 0.84781823 1 0.41268 5e-06 0.87032 0.0 0.384799 8e-05 0.943881 0.0 0.395874 1.9e-05 0.932026 0.0 0.305249 0.376847 7.7e-05 0.952342 0.0
68
+ C C24 1 0.22563750 0.69715777 0.20773794 1 -0.229982 0.004055 3.662343 0.005 -0.193973 0.002455 3.917139 0.003 -0.203271 0.001988 3.930182 0.002 0.050666 -0.186679 0.002418 3.906131 0.003
69
+ C C25 1 0.77436413 0.30284110 0.79226194 1 -0.229896 -0.004054 3.662341 -0.005 -0.193929 -0.002454 3.91713 -0.003 -0.203217 -0.001995 3.930155 -0.002 0.050626 -0.186637 -0.002418 3.906132 -0.003
70
+ C C26 1 0.37829703 0.56293906 0.24603959 1 -0.176488 0.000153 3.668664 0.0 -0.224057 0.000133 3.920264 0.0 -0.224664 0.000188 3.933487 0.0 -0.165351 -0.223166 7.7e-05 3.911188 0.0
71
+ C C27 1 0.62170219 0.43706095 0.75396493 1 -0.176669 -0.000153 3.668696 0.0 -0.224135 -0.000133 3.920177 0.0 -0.22475 -0.000183 3.933399 0.0 -0.165376 -0.223235 -7.7e-05 3.911087 0.0
72
+ C C28 1 0.28369748 0.44129987 0.36561683 1 0.103584 0.00023 3.526734 0.0 0.041226 0.000162 3.792284 0.0 0.046181 0.00011 3.801226 0.0 -0.059603 0.038293 0.000194 3.785641 0.0
73
+ C C29 1 0.71629131 0.55870153 0.63438584 1 0.103515 -0.000229 3.526771 0.0 0.041144 -0.000162 3.792231 0.0 0.046118 -0.000114 3.801152 0.0 -0.059616 0.0382 -0.000194 3.785588 0.0
74
+ N N30 1 0.15139210 0.30135694 0.28417633 1 -0.50698 0.000134 3.173419 0.0 -0.453168 0.000135 3.38429 0.0 -0.46883 0.000113 3.381771 0.0 -0.62045 -0.443182 0.000166 3.385486 0.0
75
+ N N31 1 0.84860413 0.69864319 0.71582442 1 -0.506965 -0.000139 3.173342 0.0 -0.453119 -0.000134 3.384244 0.0 -0.468795 -0.000113 3.381746 0.0 -0.620399 -0.443116 -0.000166 3.385406 0.0
76
+ O O32 1 0.07636826 0.97308385 0.31379518 1 -0.823554 -0.036575 2.014542 -0.058 -0.768581 -0.027881 2.30036 -0.039 -0.802758 -0.022067 2.281282 -0.03 -0.364821 -0.741826 -0.033145 2.312849 -0.047
77
+ O O33 1 0.92363544 0.02691616 0.68620488 1 -0.823566 0.036575 2.014553 0.058 -0.768589 0.027879 2.300385 0.039 -0.802768 0.022064 2.281315 0.03 -0.364816 -0.741833 0.033145 2.312882 0.047
78
+ O O34 1 0.28796732 0.81162387 0.51147791 1 -0.729941 -0.002491 1.969279 -0.004 -0.65406 -0.002283 2.190316 -0.004 -0.674874 -0.001626 2.166341 -0.003 -0.383773 -0.639512 -0.003045 2.207545 -0.005
79
+ O O35 1 0.71203658 0.18837615 0.48852098 1 -0.729948 0.00249 1.969301 0.004 -0.654071 0.002283 2.190323 0.004 -0.674896 0.001626 2.166366 0.003 -0.383804 -0.639519 0.003045 2.207548 0.005
80
+ O O36 1 0.54630247 0.95616791 0.29877308 1 -0.855088 -0.019502 2.051076 -0.034 -0.789851 -0.017235 2.326012 -0.026 -0.819566 -0.014331 2.301622 -0.021 -0.356398 -0.767115 -0.019862 2.344591 -0.03
81
+ O O37 1 0.45370140 0.04383096 0.70122457 1 -0.855086 0.0195 2.05107 0.034 -0.789855 0.017233 2.326008 0.026 -0.819569 0.014329 2.301625 0.021 -0.356381 -0.767121 0.019862 2.344595 0.03
82
+ O O38 1 0.15043795 0.88971765 0.97590981 1 -0.870649 0.008855 2.178324 0.012 -0.821567 0.006024 2.501757 0.007 -0.862869 0.004174 2.478961 0.004 -0.366607 -0.786694 0.008256 2.516178 0.011
83
+ O O39 1 0.84956753 0.11028117 0.02408914 1 -0.870602 -0.008854 2.178263 -0.012 -0.821541 -0.006024 2.501731 -0.007 -0.86284 -0.004176 2.478917 -0.004 -0.366584 -0.786658 -0.008254 2.516139 -0.011
84
+ O O40 1 0.58530132 0.78775654 0.98740871 1 -0.835033 -0.03578 2.060507 -0.057 -0.775526 -0.027146 2.352073 -0.038 -0.809732 -0.021834 2.330253 -0.029 -0.36263 -0.747876 -0.032067 2.366943 -0.046
85
+ O O41 1 0.41470557 0.21224337 0.01259395 1 -0.834932 0.035777 2.060486 0.057 -0.775502 0.027144 2.352093 0.038 -0.809708 0.021834 2.330287 0.029 -0.362597 -0.747833 0.032066 2.366954 0.046
86
+ O O42 1 0.21028370 0.61090078 0.89366111 1 -0.821025 -0.002086 1.977136 -0.004 -0.736662 -0.001353 2.21253 -0.003 -0.763911 -0.001009 2.197145 -0.002 -0.36867 -0.715869 -0.001353 2.223626 -0.002
87
+ O O43 1 0.78972834 0.38910034 0.10633481 1 -0.821033 0.002085 1.977149 0.004 -0.736683 0.001353 2.212497 0.003 -0.763936 0.001011 2.197114 0.002 -0.368711 -0.715891 0.001353 2.223592 0.002
88
+ O O44 1 0.96027585 0.66464656 0.21519258 1 -0.562411 -0.016181 2.173028 -0.027 -0.522087 -0.016342 2.417391 -0.026 -0.542237 -0.013436 2.406896 -0.021 -0.368969 -0.505892 -0.01942 2.424204 -0.03
89
+ O O45 1 0.03972421 0.33535352 0.78480724 1 -0.562536 0.016182 2.172972 0.027 -0.522179 0.01634 2.417402 0.026 -0.54233 0.013435 2.406906 0.021 -0.368963 -0.505983 0.019419 2.424219 0.03
qmof_database/relaxed_structures/qmof-7dfea43.cif ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdPH24C17(NO)9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.34224792
5
+ _cell_length_b 14.10043680
6
+ _cell_length_c 14.83525314
7
+ _cell_angle_alpha 62.35490529
8
+ _cell_angle_beta 79.31194416
9
+ _cell_angle_gamma 78.69877390
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdPH24C17(NO)9
12
+ _chemical_formula_sum 'Cd2 P2 H48 C34 N18 O18'
13
+ _cell_volume 1506.86610134
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 0.24772632 0.52996272 0.76444090 1 0 1.063817 0 1.714788 0 0 0.862912 0 2.16151 0 0 0.919563 0 2.111113 0 0 0.78359 0.822522 0 2.196097 0
49
+ Cd Cd1 1 0.75227371 0.47003653 0.23556160 1 0 1.063818 0 1.714731 0 0 0.862926 0 2.16144 0 0 0.919574 0 2.111052 0 0 0.783613 0.822531 0 2.196024 0
50
+ P P2 1 0.18717319 0.02626784 0.26091242 1 0 1.431404 0 4.739823 0 0 1.266004 0 5.250972 0 0 1.317472 0 5.216128 0 0 0.524606 1.230494 0 5.274223 0
51
+ P P3 1 0.81282819 0.97373059 0.73908828 1 0 1.431413 0 4.739891 0 0 1.265981 0 5.251074 0 0 1.31745 0 5.216227 0 0 0.524568 1.230467 0 5.274326 0
52
+ H H4 1 0.71894266 0.10205154 0.29464431 1 0 0.101621 0 0.973601 0 0 0.118947 0 1.041712 0 0 0.119466 0 1.042389 0 0 0.102426 0.118488 0 1.041306 0
53
+ H H5 1 0.28105991 0.89794688 0.70535491 1 0 0.101642 0 0.973659 0 0 0.118966 0 1.041765 0 0 0.119484 0 1.042443 0 0 0.102437 0.118508 0 1.041355 0
54
+ H H6 1 0.61883908 0.98376739 0.36667086 1 0 0.087671 0 0.915268 0 0 0.109326 0 0.973285 0 0 0.110153 0 0.97296 0 0 0.096023 0.108666 0 0.973569 0
55
+ H H7 1 0.38116321 0.01623265 0.63332902 1 0 0.087632 0 0.915289 0 0 0.109298 0 0.973296 0 0 0.110125 0 0.97297 0 0 0.096015 0.108638 0 0.973582 0
56
+ H H8 1 0.54744535 0.08587593 0.24931616 1 0 0.09924 0 0.954453 0 0 0.117625 0 1.019703 0 0 0.118761 0 1.018849 0 0 0.101114 0.116687 0 1.020445 0
57
+ H H9 1 0.45255832 0.91412331 0.75068460 1 0 0.099237 0 0.954463 0 0 0.117596 0 1.019749 0 0 0.118731 0 1.018893 0 0 0.101099 0.116658 0 1.020489 0
58
+ H H10 1 0.75725653 0.95115154 0.11380351 1 0 0.098279 0 0.948971 0 0 0.116058 0 1.015246 0 0 0.11727 0 1.014661 0 0 0.101941 0.115122 0 1.015691 0
59
+ H H11 1 0.24274653 0.04884447 0.88619809 1 0 0.09824 0 0.949058 0 0 0.116027 0 1.01532 0 0 0.117238 0 1.014732 0 0 0.101918 0.115091 0 1.015764 0
60
+ H H12 1 0.56616187 0.96156828 0.18957241 1 0 0.099954 0 0.989917 0 0 0.11399 0 1.062651 0 0 0.115921 0 1.061418 0 0 0.097218 0.112504 0 1.063619 0
61
+ H H13 1 0.43384103 0.03842854 0.81042885 1 0 0.099925 0 0.989892 0 0 0.11397 0 1.062624 0 0 0.115898 0 1.061396 0 0 0.097212 0.112484 0 1.063592 0
62
+ H H14 1 0.71812822 0.84747984 0.23942341 1 0 0.093002 0 0.919343 0 0 0.114426 0 0.979486 0 0 0.11524 0 0.97882 0 0 0.09915 0.113738 0 0.980053 0
63
+ H H15 1 0.28187577 0.15251780 0.76057938 1 0 0.092989 0 0.919319 0 0 0.1144 0 0.979488 0 0 0.115214 0 0.97882 0 0 0.099154 0.113713 0 0.980056 0
64
+ H H16 1 0.49889574 0.92477489 0.07346090 1 0 0.096377 0 0.967166 0 0 0.116994 0 1.031666 0 0 0.117523 0 1.031835 0 0 0.103664 0.116511 0 1.03166 0
65
+ H H17 1 0.50110606 0.07522756 0.92653594 1 0 0.096363 0 0.967237 0 0 0.116987 0 1.031723 0 0 0.117512 0 1.031898 0 0 0.103659 0.116504 0 1.031716 0
66
+ H H18 1 0.48373093 0.82605383 0.03329346 1 0 0.089215 0 0.962013 0 0 0.109189 0 1.028067 0 0 0.108788 0 1.030397 0 0 0.099765 0.109388 0 1.026519 0
67
+ H H19 1 0.51626993 0.17394699 0.96670219 1 0 0.089098 0 0.962131 0 0 0.109124 0 1.028123 0 0 0.108723 0 1.030451 0 0 0.099744 0.109324 0 1.026574 0
68
+ H H20 1 0.49142161 0.78785338 0.16548472 1 0 0.095119 0 0.935429 0 0 0.11446 0 1.000298 0 0 0.114122 0 1.001475 0 0 0.098385 0.114581 0 0.999547 0
69
+ H H21 1 0.50857408 0.21214907 0.83451210 1 0 0.095221 0 0.935316 0 0 0.114523 0 1.000241 0 0 0.114185 0 1.001416 0 0 0.098406 0.114643 0 0.999493 0
70
+ H H22 1 0.19449607 0.73165968 0.11599158 1 0 0.093801 0 0.927054 0 0 0.116526 0 0.988049 0 0 0.116897 0 0.987709 0 0 0.099347 0.116152 0 0.988383 0
71
+ H H23 1 0.80550208 0.26834278 0.88400632 1 0 0.093865 0 0.927135 0 0 0.116594 0 0.988098 0 0 0.116966 0 0.987757 0 0 0.099388 0.116221 0 0.988434 0
72
+ H H24 1 0.22874347 0.83541515 0.98941664 1 0 0.100436 0 0.950048 0 0 0.119874 0 1.014547 0 0 0.120743 0 1.014375 0 0 0.100906 0.119158 0 1.014782 0
73
+ H H25 1 0.77125465 0.16458730 0.01057925 1 0 0.100442 0 0.950068 0 0 0.119889 0 1.014558 0 0 0.120757 0 1.014386 0 0 0.100893 0.119171 0 1.014796 0
74
+ H H26 1 0.04860251 0.85099741 0.07125245 1 0 0.108611 0 0.962641 0 0 0.124181 0 1.032042 0 0 0.126014 0 1.030627 0 0 0.106543 0.122807 0 1.033085 0
75
+ H H27 1 0.95139777 0.14900665 0.92874383 1 0 0.108634 0 0.962642 0 0 0.124209 0 1.032035 0 0 0.126042 0 1.030619 0 0 0.106541 0.122834 0 1.03308 0
76
+ H H28 1 0.11905158 0.95398535 0.55639535 1 0 0.138454 0 0.944963 0 0 0.143573 0 1.010249 0 0 0.147711 0 1.008394 0 0 0.114572 0.140575 0 1.011801 0
77
+ H H29 1 0.88095041 0.04601631 0.44360384 1 0 0.138509 0 0.944903 0 0 0.143624 0 1.0102 0 0 0.14776 0 1.008353 0 0 0.114604 0.140626 0 1.011751 0
78
+ H H30 1 0.10160785 0.77313894 0.70399545 1 0 0.087573 0 0.952396 0 0 0.091164 0 1.023345 0 0 0.093868 0 1.020586 0 0 0.116296 0.089119 0 1.025422 0
79
+ H H31 1 0.89839145 0.22686437 0.29600802 1 0 0.087596 0 0.952505 0 0 0.091185 0 1.023457 0 0 0.093886 0 1.020697 0 0 0.116303 0.089142 0 1.025535 0
80
+ H H32 1 0.32211019 0.61795686 0.52392551 1 0 0.091407 0 0.940963 0 0 0.097387 0 1.005558 0 0 0.099841 0 1.002918 0 0 0.118746 0.095567 0 1.007462 0
81
+ H H33 1 0.67789521 0.38203999 0.47608018 1 0 0.091428 0 0.940972 0 0 0.097464 0 1.0055 0 0 0.099917 0 1.002857 0 0 0.118768 0.095642 0 1.007404 0
82
+ H H34 1 0.34595262 0.79178120 0.36840574 1 0 0.149082 0 0.949839 0 0 0.155069 0 1.010881 0 0 0.159114 0 1.009175 0 0 0.118744 0.152154 0 1.012301 0
83
+ H H35 1 0.65405164 0.20821480 0.63159506 1 0 0.14918 0 0.949812 0 0 0.155134 0 1.010889 0 0 0.15918 0 1.009181 0 0 0.118779 0.152219 0 1.012309 0
84
+ H H36 1 0.08659541 0.31252914 0.89482238 1 0 0.084958 0 0.945128 0 0 0.093798 0 1.006874 0 0 0.096262 0 1.004322 0 0 0.121534 0.091969 0 1.008742 0
85
+ H H37 1 0.91340789 0.68747168 0.10517300 1 0 0.084935 0 0.945158 0 0 0.093745 0 1.00693 0 0 0.096209 0 1.004379 0 0 0.121526 0.091916 0 1.008796 0
86
+ H H38 1 0.06950147 0.16305967 0.07108168 1 0 0.131721 0 0.958334 0 0 0.140275 0 1.018386 0 0 0.142916 0 1.018512 0 0 0.11806 0.13832 0 1.018609 0
87
+ H H39 1 0.93049438 0.83694198 0.92891616 1 0 0.131691 0 0.958439 0 0 0.140249 0 1.018488 0 0 0.142892 0 1.018614 0 0 0.118045 0.138295 0 1.018707 0
88
+ H H40 1 0.44589341 0.29196980 0.13305035 1 0 0.141037 0 0.960106 0 0 0.143686 0 1.028437 0 0 0.148776 0 1.024748 0 0 0.114154 0.139947 0 1.031379 0
89
+ H H41 1 0.55410082 0.70802784 0.86695283 1 0 0.141023 0 0.960091 0 0 0.143691 0 1.028398 0 0 0.148784 0 1.024703 0 0 0.114154 0.139952 0 1.03134 0
90
+ H H42 1 0.44649348 0.43564277 0.95354017 1 0 0.083563 0 0.940698 0 0 0.091878 0 1.004744 0 0 0.094118 0 1.002585 0 0 0.119006 0.090175 0 1.006369 0
91
+ H H43 1 0.55350627 0.56435811 0.04646366 1 0 0.083532 0 0.940699 0 0 0.09185 0 1.004745 0 0 0.094089 0 1.002588 0 0 0.118978 0.090149 0 1.006371 0
92
+ H H44 1 0.87770152 0.51129231 0.89553442 1 0 0.094801 0 0.942139 0 0 0.110816 0 1.008425 0 0 0.111072 0 1.009344 0 0 0.098737 0.110499 0 1.007961 0
93
+ H H45 1 0.12229806 0.48870937 0.10446772 1 0 0.094838 0 0.942123 0 0 0.110834 0 1.008425 0 0 0.11109 0 1.009344 0 0 0.098751 0.110518 0 1.007958 0
94
+ H H46 1 0.72906337 0.47982584 0.84318086 1 0 0.084265 0 0.952584 0 0 0.098653 0 1.024668 0 0 0.099974 0 1.023109 0 0 0.094144 0.097607 0 1.025866 0
95
+ H H47 1 0.27093590 0.52017745 0.15681992 1 0 0.084258 0 0.952533 0 0 0.098653 0 1.024628 0 0 0.099974 0 1.023069 0 0 0.094129 0.097606 0 1.025824 0
96
+ H H48 1 0.79544793 0.61129301 0.78024075 1 0 0.077588 0 0.928575 0 0 0.097205 0 0.98764 0 0 0.098117 0 0.987138 0 0 0.093195 0.096442 0 0.98813 0
97
+ H H49 1 0.20455179 0.38870786 0.21976106 1 0 0.077529 0 0.928622 0 0 0.097164 0 0.987676 0 0 0.098075 0 0.987173 0 0 0.093195 0.096403 0 0.988168 0
98
+ H H50 1 0.93079999 0.48894003 0.71021305 1 0 0.385697 0 0.817185 0 0 0.377729 0 0.858292 0 0 0.385231 0 0.850971 0 0 0.340006 0.372257 0 0.863775 0
99
+ H H51 1 0.06920005 0.51105924 0.28979012 1 0 0.385605 0 0.817251 0 0 0.377637 0 0.858359 0 0 0.385139 0 0.851041 0 0 0.340001 0.372163 0 0.863845 0
100
+ C C52 1 0.93350555 0.98735895 0.22476678 1 0 0.594269 0 3.874474 0 0 0.538303 0 4.159682 0 0 0.569018 0 4.164279 0 0 0.345481 0.517796 0 4.155817 0
101
+ C C53 1 0.06649443 0.01264027 0.77523169 1 0 0.594195 0 3.874571 0 0 0.538229 0 4.159798 0 0 0.568944 0 4.164394 0 0 0.345419 0.517721 0 4.155932 0
102
+ C C54 1 0.18659977 0.92505588 0.16016561 1 0 0.600103 0 3.869481 0 0 0.543611 0 4.15295 0 0 0.574538 0 4.157334 0 0 0.34888 0.522962 0 4.149215 0
103
+ C C55 1 0.81339761 0.07494415 0.83983279 1 0 0.599925 0 3.869725 0 0 0.543497 0 4.153146 0 0 0.574426 0 4.157529 0 0 0.348807 0.522847 0 4.14941 0
104
+ C C56 1 0.65749883 0.04386063 0.28872608 1 0 -0.150276 0 3.665014 0 0 -0.249546 0 3.912505 0 0 -0.245495 0 3.921931 0 0 -0.137047 -0.252013 0 3.906067 0
105
+ C C57 1 0.34250512 0.95613698 0.71127336 1 0 -0.150233 0 3.664964 0 0 -0.249501 0 3.912466 0 0 -0.245448 0 3.921893 0 0 -0.137036 -0.25197 0 3.906026 0
106
+ C C58 1 0.69853819 0.93535920 0.19108442 1 0 -0.168341 0 3.684188 0 0 -0.270521 0 3.937614 0 0 -0.266802 0 3.946323 0 0 -0.142975 -0.272699 0 3.931587 0
107
+ C C59 1 0.30146211 0.06463842 0.80891676 1 0 -0.168257 0 3.684197 0 0 -0.270434 0 3.937605 0 0 -0.266716 0 3.946327 0 0 -0.142948 -0.272612 0 3.931578 0
108
+ C C60 1 0.44492236 0.85168808 0.09413832 1 0 -0.151661 0 3.659249 0 0 -0.253092 0 3.907236 0 0 -0.249255 0 3.918777 0 0 -0.137322 -0.255388 0 3.899258 0
109
+ C C61 1 0.55507834 0.14831354 0.90585631 1 0 -0.1517 0 3.659288 0 0 -0.253118 0 3.907267 0 0 -0.249287 0 3.918826 0 0 -0.137352 -0.255413 0 3.899288 0
110
+ C C62 1 0.17911828 0.81970035 0.06818815 1 0 -0.164303 0 3.662382 0 0 -0.26805 0 3.915368 0 0 -0.263958 0 3.924028 0 0 -0.138975 -0.270545 0 3.909458 0
111
+ C C63 1 0.82088352 0.18030210 0.93180868 1 0 -0.164448 0 3.662489 0 0 -0.268172 0 3.915471 0 0 -0.264078 0 3.924128 0 0 -0.139021 -0.27067 0 3.909567 0
112
+ C C64 1 0.23414181 0.88633491 0.45097554 1 0 0.360755 0 3.770478 0 0 0.345079 0 4.030748 0 0 0.359464 0 4.045153 0 0 0.114114 0.335448 0 4.020873 0
113
+ C C65 1 0.76586294 0.11366514 0.54902542 1 0 0.360932 0 3.770272 0 0 0.345097 0 4.030721 0 0 0.35948 0 4.045128 0 0 0.114156 0.335463 0 4.02085 0
114
+ C C66 1 0.16402340 0.88160150 0.54571868 1 0 -0.214756 0 3.687515 0 0 -0.235408 0 3.941537 0 0 -0.244711 0 3.959456 0 0 -0.087555 -0.229447 0 3.929675 0
115
+ C C67 1 0.83597758 0.11839939 0.45428568 1 0 -0.214835 0 3.687606 0 0 -0.235455 0 3.941686 0 0 -0.244758 0 3.959604 0 0 -0.087633 -0.229491 0 3.929824 0
116
+ C C68 1 0.15533538 0.78061966 0.62851131 1 0 0.149812 0 3.707994 0 0 0.118166 0 3.96004 0 0 0.126863 0 3.978354 0 0 0.046619 0.112551 0 3.947538 0
117
+ C C69 1 0.84466511 0.21937717 0.37149222 1 0 0.149724 0 3.708082 0 0 0.11808 0 3.960101 0 0 0.126781 0 3.97841 0 0 0.046593 0.112463 0 3.947604 0
118
+ C C70 1 0.27764023 0.69394952 0.52827626 1 0 0.161831 0 3.693556 0 0 0.132108 0 3.939082 0 0 0.140845 0 3.958175 0 0 0.053464 0.126461 0 3.926053 0
119
+ C C71 1 0.72236784 0.30605212 0.47172160 1 0 0.161735 0 3.693787 0 0 0.131976 0 3.93928 0 0 0.140714 0 3.958374 0 0 0.053486 0.126328 0 3.926248 0
120
+ C C72 1 0.29105518 0.79146077 0.44097970 1 0 -0.225068 0 3.680435 0 0 -0.242411 0 3.924237 0 0 -0.252899 0 3.944062 0 0 -0.086759 -0.2357 0 3.911133 0
121
+ C C73 1 0.70894948 0.20854013 0.55902560 1 0 -0.225157 0 3.6801 0 0 -0.242456 0 3.923983 0 0 -0.252943 0 3.943805 0 0 -0.086829 -0.235742 0 3.910882 0
122
+ C C74 1 0.16557386 0.30381216 0.94972738 1 0 0.163513 0 3.697712 0 0 0.131807 0 3.948591 0 0 0.141376 0 3.965207 0 0 0.0542 0.125571 0 3.937299 0
123
+ C C75 1 0.83442263 0.69618627 0.05027318 1 0 0.163544 0 3.697905 0 0 0.131881 0 3.948779 0 0 0.141446 0 3.9654 0 0 0.054254 0.125648 0 3.937481 0
124
+ C C76 1 0.15717482 0.22005351 0.04824997 1 0 -0.229324 0 3.709562 0 0 -0.250297 0 3.964695 0 0 -0.259192 0 3.982742 0 0 -0.088458 -0.244724 0 3.952979 0
125
+ C C77 1 0.84282476 0.77994818 0.95175216 1 0 -0.229268 0 3.709502 0 0 -0.250241 0 3.964609 0 0 -0.25914 0 3.982652 0 0 -0.08843 -0.244666 0 3.952885 0
126
+ C C78 1 0.25627033 0.21683042 0.11603178 1 0 0.369402 0 3.758428 0 0 0.352228 0 4.019538 0 0 0.367697 0 4.031899 0 0 0.116747 0.341755 0 4.011217 0
127
+ C C79 1 0.74371883 0.78316802 0.88396957 1 0 0.369368 0 3.758455 0 0 0.352203 0 4.019595 0 0 0.367689 0 4.031933 0 0 0.116699 0.341733 0 4.01127 0
128
+ C C80 1 0.36435036 0.29345908 0.08279003 1 0 -0.221074 0 3.691698 0 0 -0.239771 0 3.947948 0 0 -0.249187 0 3.964764 0 0 -0.087628 -0.233728 0 3.937023 0
129
+ C C81 1 0.63565118 0.70653855 0.91721168 1 0 -0.221019 0 3.691735 0 0 -0.239715 0 3.947942 0 0 -0.249136 0 3.964752 0 0 -0.087576 -0.23367 0 3.937014 0
130
+ C C82 1 0.36494323 0.37360856 0.98281566 1 0 0.148226 0 3.710863 0 0 0.115449 0 3.963692 0 0 0.12419 0 3.982535 0 0 0.047381 0.109777 0 3.950867 0
131
+ C C83 1 0.63505926 0.62639071 0.01718792 1 0 0.148216 0 3.710756 0 0 0.115447 0 3.963618 0 0 0.124189 0 3.98246 0 0 0.04743 0.10977 0 3.950798 0
132
+ C C84 1 0.83355916 0.52462881 0.82506458 1 0 -0.024945 0 3.625397 0 0 -0.123555 0 3.901951 0 0 -0.117013 0 3.90543 0 0 -0.153806 -0.127854 0 3.899646 0
133
+ C C85 1 0.16644040 0.47537287 0.17493621 1 0 -0.024966 0 3.6254 0 0 -0.123605 0 3.901995 0 0 -0.117051 0 3.905453 0 0 -0.153845 -0.127905 0 3.899691 0
134
+ N N86 1 0.28373746 0.96203643 0.19893001 1 0 -0.831798 0 2.983389 0 0 -0.768112 0 3.274866 0 0 -0.794698 0 3.272893 0 0 -0.393851 -0.749828 0 3.275633 0
135
+ N N87 1 0.71626068 0.03796602 0.80106722 1 0 -0.831707 0 2.983457 0 0 -0.768025 0 3.274921 0 0 -0.794609 0 3.272947 0 0 -0.393791 -0.749739 0 3.275688 0
136
+ N N88 1 0.99241317 0.03380189 0.27318711 1 0 -0.835388 0 2.959457 0 0 -0.777392 0 3.256721 0 0 -0.803885 0 3.253959 0 0 -0.400385 -0.759136 0 3.257984 0
137
+ N N89 1 0.00758898 0.96619251 0.72681598 1 0 -0.835358 0 2.959585 0 0 -0.77734 0 3.256823 0 0 -0.803833 0 3.25406 0 0 -0.400384 -0.759082 0 3.258085 0
138
+ N N90 1 0.02121349 0.93586217 0.17096958 1 0 -0.634246 0 3.06255 0 0 -0.59458 0 3.346023 0 0 -0.619629 0 3.351615 0 0 -0.367297 -0.577628 0 3.341637 0
139
+ N N91 1 0.97878462 0.06414026 0.82902497 1 0 -0.634151 0 3.062539 0 0 -0.594512 0 3.346006 0 0 -0.61956 0 3.351598 0 0 -0.367265 -0.577559 0 3.341619 0
140
+ N N92 1 0.26640439 0.87264162 0.10461534 1 0 -0.136436 0 3.403997 0 0 -0.032647 0 3.637268 0 0 -0.052722 0 3.659082 0 0 -0.275906 -0.019145 0 3.621991 0
141
+ N N93 1 0.73359617 0.12736082 0.89538029 1 0 -0.136267 0 3.403892 0 0 -0.03258 0 3.637252 0 0 -0.052657 0 3.659066 0 0 -0.275836 -0.019077 0 3.621974 0
142
+ N N94 1 0.76800411 0.99377996 0.23065784 1 0 -0.136845 0 3.408973 0 0 -0.032023 0 3.639185 0 0 -0.052158 0 3.661618 0 0 -0.277141 -0.018486 0 3.62349 0
143
+ N N95 1 0.23199588 0.00621927 0.76934197 1 0 -0.136901 0 3.408912 0 0 -0.032059 0 3.639113 0 0 -0.052196 0 3.661542 0 0 -0.277148 -0.018522 0 3.623419 0
144
+ N N96 1 0.21222156 0.68814388 0.62056522 1 0 -0.356788 0 3.292857 0 0 -0.273916 0 3.55543 0 0 -0.29695 0 3.575182 0 0 -0.340285 -0.258218 0 3.541572 0
145
+ N N97 1 0.78777925 0.31185782 0.37943813 1 0 -0.35671 0 3.293039 0 0 -0.273829 0 3.555609 0 0 -0.296863 0 3.575363 0 0 -0.340284 -0.25813 0 3.541752 0
146
+ N N98 1 0.26571349 0.38009031 0.91743772 1 0 -0.356133 0 3.292405 0 0 -0.275397 0 3.557994 0 0 -0.298687 0 3.579201 0 0 -0.343012 -0.259521 0 3.543182 0
147
+ N N99 1 0.73428990 0.61991056 0.08256436 1 0 -0.356128 0 3.292573 0 0 -0.275439 0 3.558207 0 0 -0.298729 0 3.579416 0 0 -0.343103 -0.259564 0 3.543397 0
148
+ N N100 1 0.51800265 0.42594676 0.67983056 1 0 0.710095 0 4.12504 0 0 0.73017 0 4.434872 0 0 0.759066 0 4.440994 0 0 0.088709 0.71071 0 4.430242 0
149
+ N N101 1 0.48198800 0.57405004 0.32016800 1 0 0.709859 0 4.124735 0 0 0.729932 0 4.4346 0 0 0.75883 0 4.44072 0 0 0.088553 0.710474 0 4.42997 0
150
+ N N102 1 0.23553256 0.64891270 0.88314155 1 0 0.682873 0 4.142093 0 0 0.725205 0 4.423508 0 0 0.742714 0 4.445595 0 0 0.091371 0.705829 0 4.418909 0
151
+ N N103 1 0.76447063 0.35108895 0.11685617 1 0 0.68317 0 4.141697 0 0 0.72532 0 4.42333 0 0 0.74294 0 4.445276 0 0 0.091443 0.705944 0 4.418742 0
152
+ O O104 1 0.25188726 0.98719270 0.37055315 1 0 -0.470838 0 2.27763 0 0 -0.389845 0 2.515141 0 0 -0.409754 0 2.505906 0 0 -0.166464 -0.37589 0 2.52114 0
153
+ O O105 1 0.74811642 0.01280655 0.62944828 1 0 -0.470959 0 2.277664 0 0 -0.389817 0 2.51513 0 0 -0.409726 0 2.505895 0 0 -0.166413 -0.37586 0 2.521131 0
154
+ O O106 1 0.25289309 0.14249577 0.21740697 1 0 -0.465548 0 2.279776 0 0 -0.385271 0 2.518333 0 0 -0.405714 0 2.509004 0 0 -0.163212 -0.370869 0 2.524333 0
155
+ O O107 1 0.74710541 0.85750510 0.78259497 1 0 -0.465553 0 2.279815 0 0 -0.38535 0 2.518451 0 0 -0.405802 0 2.509121 0 0 -0.163204 -0.370947 0 2.52445 0
156
+ O O108 1 0.10304620 0.62367207 0.87233853 1 0 -0.491096 0 1.75738 0 0 -0.476123 0 1.97884 0 0 -0.491588 0 1.978055 0 0 -0.203657 -0.462577 0 1.982098 0
157
+ O O109 1 0.89695912 0.37633119 0.12765823 1 0 -0.491175 0 1.757244 0 0 -0.47613 0 1.97875 0 0 -0.491632 0 1.977927 0 0 -0.203652 -0.462567 0 1.981966 0
158
+ O O110 1 0.37053495 0.62644991 0.83448945 1 0 -0.500081 0 1.747792 0 0 -0.480108 0 1.960542 0 0 -0.495526 0 1.95736 0 0 -0.208341 -0.466611 0 1.965358 0
159
+ O O111 1 0.62947100 0.37355013 0.16551003 1 0 -0.500226 0 1.747847 0 0 -0.480184 0 1.960643 0 0 -0.495635 0 1.957423 0 0 -0.208368 -0.466691 0 1.965461 0
160
+ O O112 1 0.23443249 0.69346934 0.93863875 1 0 -0.416676 0 1.75179 0 0 -0.417089 0 1.958985 0 0 -0.426237 0 1.959753 0 0 -0.165189 -0.407936 0 1.961557 0
161
+ O O113 1 0.76556441 0.30653311 0.06135727 1 0 -0.41677 0 1.751525 0 0 -0.417164 0 1.958827 0 0 -0.426349 0 1.959551 0 0 -0.165252 -0.407992 0 1.961376 0
162
+ O O114 1 0.36754613 0.42300722 0.67227979 1 0 -0.511139 0 1.69785 0 0 -0.491146 0 1.914887 0 0 -0.509517 0 1.905532 0 0 -0.227387 -0.478245 0 1.921023 0
163
+ O O115 1 0.63244526 0.57699845 0.32771404 1 0 -0.511001 0 1.697688 0 0 -0.491024 0 1.914744 0 0 -0.509399 0 1.905392 0 0 -0.227281 -0.478123 0 1.920881 0
164
+ O O116 1 0.54403067 0.48638827 0.71753954 1 0 -0.504704 0 1.729377 0 0 -0.484739 0 1.952717 0 0 -0.503301 0 1.944273 0 0 -0.216139 -0.471718 0 1.958209 0
165
+ O O117 1 0.45596499 0.51360771 0.28245749 1 0 -0.504621 0 1.72932 0 0 -0.484651 0 1.952655 0 0 -0.503217 0 1.944216 0 0 -0.21608 -0.471631 0 1.958143 0
166
+ O O118 1 0.63357009 0.37138344 0.65213231 1 0 -0.423057 0 1.720947 0 0 -0.421182 0 1.925256 0 0 -0.431887 0 1.917177 0 0 -0.177335 -0.413716 0 1.930795 0
167
+ O O119 1 0.36641109 0.62860530 0.34786953 1 0 -0.423006 0 1.72073 0 0 -0.42112 0 1.925038 0 0 -0.431825 0 1.916957 0 0 -0.177343 -0.413656 0 1.930578 0
168
+ O O120 1 0.96990647 0.48562802 0.76963398 1 0 -0.529045 0 2.1214 0 0 -0.461638 0 2.357973 0 0 -0.479923 0 2.345037 0 0 -0.402697 -0.448691 0 2.366736 0
169
+ O O121 1 0.03009523 0.51437527 0.23036653 1 0 -0.5289 0 2.121445 0 0 -0.461475 0 2.35799 0 0 -0.479759 0 2.345058 0 0 -0.402663 -0.448527 0 2.366756 0
qmof_database/relaxed_structures/qmof-7fbccc7.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH20C28(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.51723697
5
+ _cell_length_b 13.44146586
6
+ _cell_length_c 13.44124385
7
+ _cell_angle_alpha 107.75067433
8
+ _cell_angle_beta 106.04026300
9
+ _cell_angle_gamma 106.04059201
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH20C28(NO)4
12
+ _chemical_formula_sum 'Cd2 H40 C56 N8 O8'
13
+ _cell_volume 1142.61071896
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 0.25000164 0.85488159 0.14512304 1 0 1.060444 0 1.70364 0 0 0.865277 0 2.148823 0 0 0.926468 0 2.095911 0 0 0.7689 0.822168 0 2.18482 0
49
+ Cd Cd1 1 0.74999252 0.14512211 0.85488394 1 0 1.060365 0 1.703797 0 0 0.86518 0 2.148994 0 0 0.926375 0 2.096081 0 0 0.768862 0.822072 0 2.18498 0
50
+ H H2 1 0.36154525 0.02969874 0.55226971 1 0 0.117726 0 0.976246 0 0 0.123967 0 1.043047 0 0 0.128328 0 1.039462 0 0 0.103691 0.120769 0 1.045807 0
51
+ H H3 1 0.13845357 0.44773685 0.97030736 1 0 0.117722 0 0.976127 0 0 0.12386 0 1.043085 0 0 0.128229 0 1.039468 0 0 0.103648 0.120665 0 1.045839 0
52
+ H H4 1 0.63847307 0.97031618 0.44774659 1 0 0.117833 0 0.976051 0 0 0.123972 0 1.043011 0 0 0.12834 0 1.039397 0 0 0.103693 0.120775 0 1.045765 0
53
+ H H5 1 0.86153386 0.55226510 0.02969657 1 0 0.117777 0 0.976196 0 0 0.124032 0 1.042979 0 0 0.128395 0 1.03939 0 0 0.103699 0.120834 0 1.045738 0
54
+ H H6 1 0.61382666 0.09670673 0.31284809 1 0 0.086032 0 0.927559 0 0 0.097166 0 0.986189 0 0 0.099058 0 0.985121 0 0 0.120714 0.095708 0 0.987103 0
55
+ H H7 1 0.88616446 0.68714698 0.90329609 1 0 0.085976 0 0.927293 0 0 0.097081 0 0.98599 0 0 0.098973 0 0.984918 0 0 0.120672 0.09562 0 0.986909 0
56
+ H H8 1 0.38616430 0.90329441 0.68715018 1 0 0.086076 0 0.927426 0 0 0.097205 0 0.986065 0 0 0.099096 0 0.984997 0 0 0.120729 0.095747 0 0.986983 0
57
+ H H9 1 0.11382093 0.31284988 0.09670448 1 0 0.085905 0 0.927311 0 0 0.09709 0 0.985918 0 0 0.098985 0 0.984844 0 0 0.12065 0.09563 0 0.986833 0
58
+ H H10 1 0.78967598 0.28596291 0.31637837 1 0 0.109849 0 0.985274 0 0 0.111384 0 1.059001 0 0 0.115779 0 1.056234 0 0 0.107015 0.108136 0 1.061241 0
59
+ H H11 1 0.71031391 0.68361511 0.71403754 1 0 0.109796 0 0.98528 0 0 0.111327 0 1.059001 0 0 0.115725 0 1.056228 0 0 0.107007 0.108063 0 1.061252 0
60
+ H H12 1 0.21031599 0.71403571 0.68361407 1 0 0.109813 0 0.985227 0 0 0.111322 0 1.058983 0 0 0.11572 0 1.05621 0 0 0.107006 0.108053 0 1.061243 0
61
+ H H13 1 0.28968115 0.31637763 0.28596099 1 0 0.109861 0 0.985237 0 0 0.111383 0 1.05896 0 0 0.115783 0 1.056187 0 0 0.107015 0.10813 0 1.061202 0
62
+ H H14 1 0.36888418 0.16343902 0.97019743 1 0 0.120199 0 0.973075 0 0 0.128755 0 1.035218 0 0 0.132142 0 1.033716 0 0 0.110522 0.12627 0 1.036488 0
63
+ H H15 1 0.13110843 0.02979373 0.83655242 1 0 0.120147 0 0.973042 0 0 0.128792 0 1.035084 0 0 0.132183 0 1.033572 0 0 0.110494 0.126304 0 1.036359 0
64
+ H H16 1 0.63109552 0.83655356 0.02979725 1 0 0.120111 0 0.973153 0 0 0.128741 0 1.035205 0 0 0.13213 0 1.033697 0 0 0.110495 0.126253 0 1.036483 0
65
+ H H17 1 0.86887746 0.97019976 0.16344645 1 0 0.120135 0 0.973006 0 0 0.128758 0 1.035091 0 0 0.132145 0 1.033589 0 0 0.110507 0.126273 0 1.036368 0
66
+ H H18 1 0.65754808 0.31931102 0.13940844 1 0 0.097676 0 0.931792 0 0 0.111653 0 0.985938 0 0 0.11348 0 0.985535 0 0 0.111513 0.110262 0 0.986319 0
67
+ H H19 1 0.84244348 0.86057993 0.68068507 1 0 0.09768 0 0.931877 0 0 0.111566 0 0.986112 0 0 0.113398 0 0.985707 0 0 0.111502 0.110171 0 0.986495 0
68
+ H H20 1 0.34243882 0.68068417 0.86058218 1 0 0.09767 0 0.931841 0 0 0.111607 0 0.986009 0 0 0.113442 0 0.985598 0 0 0.111501 0.110211 0 0.986396 0
69
+ H H21 1 0.15754681 0.13941192 0.31931097 1 0 0.097798 0 0.931738 0 0 0.111696 0 0.985979 0 0 0.113531 0 0.985565 0 0 0.111537 0.110303 0 0.986362 0
70
+ H H22 1 0.76115602 0.89685461 0.29710522 1 0 0.114042 0 0.981952 0 0 0.120064 0 1.049482 0 0 0.124502 0 1.045781 0 0 0.10106 0.116831 0 1.052267 0
71
+ H H23 1 0.73883992 0.70290286 0.10315279 1 0 0.114077 0 0.982113 0 0 0.120083 0 1.049641 0 0 0.124524 0 1.045937 0 0 0.101079 0.116853 0 1.052426 0
72
+ H H24 1 0.23885415 0.10315431 0.70290950 1 0 0.114115 0 0.982162 0 0 0.120121 0 1.049668 0 0 0.124558 0 1.04597 0 0 0.101091 0.116893 0 1.052455 0
73
+ H H25 1 0.26114585 0.29710076 0.89685066 1 0 0.114094 0 0.982106 0 0 0.120144 0 1.049573 0 0 0.124583 0 1.045873 0 0 0.101101 0.116916 0 1.052354 0
74
+ H H26 1 0.51627906 0.30381767 0.40594829 1 0 0.079359 0 1.001078 0 0 0.087806 0 1.072208 0 0 0.090477 0 1.070823 0 0 0.09554 0.085932 0 1.07316 0
75
+ H H27 1 0.98373721 0.59405407 0.69619875 1 0 0.079347 0 1.000935 0 0 0.08776 0 1.072092 0 0 0.090412 0 1.070762 0 0 0.095537 0.085891 0 1.073028 0
76
+ H H28 1 0.48371413 0.69618687 0.59404763 1 0 0.079406 0 1.000891 0 0 0.087816 0 1.07207 0 0 0.090487 0 1.070681 0 0 0.09556 0.085946 0 1.073009 0
77
+ H H29 1 0.01627015 0.40594049 0.30380293 1 0 0.079273 0 1.000965 0 0 0.087716 0 1.072114 0 0 0.090384 0 1.07074 0 0 0.095517 0.085845 0 1.073061 0
78
+ H H30 1 0.75001241 0.69907053 0.30094251 1 0 0.122228 0 0.954223 0 0 0.131056 0 1.013694 0 0 0.133789 0 1.014375 0 0 0.110841 0.129072 0 1.013446 0
79
+ H H31 1 0.25002270 0.30092854 0.69905061 1 0 0.122211 0 0.954333 0 0 0.131114 0 1.013712 0 0 0.133846 0 1.01439 0 0 0.110857 0.129133 0 1.013464 0
80
+ H H32 1 0.99764464 0.78098283 0.50481320 1 0 0.063148 0 0.937591 0 0 0.073887 0 1.000027 0 0 0.07508 0 0.99983 0 0 0.109706 0.072958 0 1.000207 0
81
+ H H33 1 0.50239083 0.49519692 0.21902731 1 0 0.06318 0 0.937698 0 0 0.073931 0 1.000109 0 0 0.075122 0 0.999916 0 0 0.109772 0.073004 0 1.000286 0
82
+ H H34 1 0.00237057 0.21901940 0.49518757 1 0 0.06317 0 0.937644 0 0 0.073895 0 1.000083 0 0 0.075082 0 0.999896 0 0 0.109733 0.072974 0 1.000262 0
83
+ H H35 1 0.49764047 0.50480465 0.78097046 1 0 0.063162 0 0.937578 0 0 0.073915 0 1.000005 0 0 0.075105 0 0.999816 0 0 0.109734 0.072992 0 1.000186 0
84
+ H H36 1 0.75000202 0.27692770 0.72306142 1 0 0.075391 0 0.98722 0 0 0.085655 0 1.054241 0 0 0.087654 0 1.053309 0 0 0.093116 0.084168 0 1.054976 0
85
+ H H37 1 0.24999866 0.72305920 0.27692574 1 0 0.07535 0 0.987356 0 0 0.085621 0 1.054356 0 0 0.087612 0 1.053435 0 0 0.09311 0.084135 0 1.055084 0
86
+ H H38 1 0.51737285 0.18759718 0.51929541 1 0 0.09205 0 0.965246 0 0 0.101441 0 1.028698 0 0 0.104005 0 1.027906 0 0 0.097696 0.099617 0 1.029273 0
87
+ H H39 1 0.98262781 0.48069320 0.81240464 1 0 0.092202 0 0.9654 0 0 0.10159 0 1.028836 0 0 0.104155 0 1.028039 0 0 0.097738 0.099762 0 1.029422 0
88
+ H H40 1 0.48262652 0.81239815 0.48069117 1 0 0.091986 0 0.965401 0 0 0.101511 0 1.028712 0 0 0.104074 0 1.02792 0 0 0.097669 0.099676 0 1.029309 0
89
+ H H41 1 0.01736631 0.51929616 0.18758899 1 0 0.092174 0 0.965356 0 0 0.10155 0 1.028813 0 0 0.104115 0 1.028023 0 0 0.097719 0.099724 0 1.029383 0
90
+ C C42 1 0.20374382 0.01744260 0.53000121 1 0 -0.088332 0 3.724737 0 0 -0.110601 0 3.974623 0 0 -0.111432 0 3.993393 0 0 -0.087912 -0.109917 0 3.961937 0
91
+ C C43 1 0.29625262 0.47000594 0.98256249 1 0 -0.088292 0 3.724258 0 0 -0.11044 0 3.97417 0 0 -0.11127 0 3.992925 0 0 -0.08793 -0.109761 0 3.961485 0
92
+ C C44 1 0.79626923 0.98257058 0.47001748 1 0 -0.088381 0 3.72443 0 0 -0.11056 0 3.974371 0 0 -0.111391 0 3.993127 0 0 -0.087945 -0.109876 0 3.961682 0
93
+ C C45 1 0.70373058 0.52999596 0.01743708 1 0 -0.088461 0 3.724459 0 0 -0.110713 0 3.974366 0 0 -0.111551 0 3.993123 0 0 -0.087956 -0.11003 0 3.96168 0
94
+ C C46 1 0.06934884 0.96061552 0.41550734 1 0 -0.059165 0 3.769562 0 0 -0.036391 0 4.001691 0 0 -0.043172 0 4.02393 0 0 -0.018672 -0.031972 0 3.986646 0
95
+ C C47 1 0.43065065 0.58450163 0.03938880 1 0 -0.059248 0 3.769683 0 0 -0.036619 0 4.001937 0 0 -0.043374 0 4.024137 0 0 -0.018643 -0.032192 0 3.986887 0
96
+ C C48 1 0.93066442 0.03939597 0.58450714 1 0 -0.059266 0 3.769752 0 0 -0.036618 0 4.002001 0 0 -0.043375 0 4.024198 0 0 -0.018671 -0.032184 0 3.986946 0
97
+ C C49 1 0.56933310 0.41550113 0.96061037 1 0 -0.059117 0 3.769406 0 0 -0.036463 0 4.001695 0 0 -0.043215 0 4.023895 0 0 -0.018656 -0.032038 0 3.986642 0
98
+ C C50 1 0.14446944 0.92101595 0.32507052 1 0 0.615056 0 3.938115 0 0 0.567148 0 4.224994 0 0 0.601601 0 4.219534 0 0 0.191184 0.543874 0 4.227709 0
99
+ C C51 1 0.35553196 0.67493636 0.07899004 1 0 0.615241 0 3.938045 0 0 0.5674 0 4.224895 0 0 0.601849 0 4.219432 0 0 0.191323 0.544122 0 4.227617 0
100
+ C C52 1 0.85554494 0.07899724 0.67494317 1 0 0.61527 0 3.938023 0 0 0.567386 0 4.224943 0 0 0.601842 0 4.219472 0 0 0.191341 0.544095 0 4.227679 0
101
+ C C53 1 0.64446753 0.32507330 0.92101511 1 0 0.615035 0 3.937955 0 0 0.567154 0 4.224859 0 0 0.601601 0 4.219392 0 0 0.191194 0.543876 0 4.22758 0
102
+ C C54 1 0.33711141 0.04622015 0.05158858 1 0 0.172634 0 3.764321 0 0 0.167921 0 4.006155 0 0 0.174537 0 4.027685 0 0 0.116074 0.163506 0 3.991532 0
103
+ C C55 1 0.16287892 0.94841248 0.95377054 1 0 0.173014 0 3.763883 0 0 0.168056 0 4.005994 0 0 0.174669 0 4.027521 0 0 0.116204 0.163657 0 3.991345 0
104
+ C C56 1 0.66287589 0.95377757 0.94840957 1 0 0.172601 0 3.764334 0 0 0.167819 0 4.006176 0 0 0.174429 0 4.02771 0 0 0.116106 0.16341 0 3.991539 0
105
+ C C57 1 0.83711062 0.05158442 0.04622918 1 0 0.172864 0 3.76446 0 0 0.168102 0 4.006275 0 0 0.174722 0 4.027801 0 0 0.116139 0.163694 0 3.991639 0
106
+ C C58 1 0.56591692 0.11518026 0.23848171 1 0 0.135806 0 3.701513 0 0 0.107302 0 3.949458 0 0 0.11403 0 3.968503 0 0 0.052619 0.102916 0 3.93649 0
107
+ C C59 1 0.93407686 0.76151832 0.88481731 1 0 0.135856 0 3.701824 0 0 0.107371 0 3.949749 0 0 0.114103 0 3.968793 0 0 0.052605 0.102984 0 3.936778 0
108
+ C C60 1 0.43407231 0.88481833 0.76151402 1 0 0.135773 0 3.701249 0 0 0.107267 0 3.9492 0 0 0.113995 0 3.968245 0 0 0.052565 0.102879 0 3.936229 0
109
+ C C61 1 0.06591098 0.23847603 0.11518212 1 0 0.136039 0 3.701844 0 0 0.107473 0 3.949796 0 0 0.114206 0 3.968843 0 0 0.05266 0.103085 0 3.936821 0
110
+ C C62 1 0.66120145 0.22081456 0.24001970 1 0 -0.106157 0 3.703112 0 0 -0.120597 0 3.958836 0 0 -0.126537 0 3.978025 0 0 -0.077191 -0.11678 0 3.946078 0
111
+ C C63 1 0.83878863 0.75996904 0.77918827 1 0 -0.106055 0 3.703001 0 0 -0.120424 0 3.958619 0 0 -0.126365 0 3.977807 0 0 -0.077137 -0.11659 0 3.945868 0
112
+ C C64 1 0.33878999 0.77918321 0.75997463 1 0 -0.105953 0 3.703064 0 0 -0.120371 0 3.958772 0 0 -0.12631 0 3.977961 0 0 -0.077081 -0.116533 0 3.946029 0
113
+ C C65 1 0.16120362 0.24002368 0.22080834 1 0 -0.10633 0 3.703054 0 0 -0.120675 0 3.958673 0 0 -0.12662 0 3.977864 0 0 -0.077215 -0.116844 0 3.945909 0
114
+ C C66 1 0.42447760 0.15038469 0.04702361 1 0 -0.141606 0 3.679632 0 0 -0.162713 0 3.931977 0 0 -0.169697 0 3.952938 0 0 -0.079901 -0.158162 0 3.917962 0
115
+ C C67 1 0.07551543 0.95296577 0.84961519 1 0 -0.141671 0 3.680203 0 0 -0.162773 0 3.932551 0 0 -0.169758 0 3.953515 0 0 -0.079953 -0.158222 0 3.918532 0
116
+ C C68 1 0.57550602 0.84960963 0.95297145 1 0 -0.141386 0 3.679729 0 0 -0.162538 0 3.932019 0 0 -0.169521 0 3.952983 0 0 -0.079872 -0.157986 0 3.918008 0
117
+ C C69 1 0.92447182 0.04702774 0.15038165 1 0 -0.141622 0 3.680283 0 0 -0.162778 0 3.932625 0 0 -0.169764 0 3.953589 0 0 -0.079945 -0.158226 0 3.918616 0
118
+ C C70 1 0.58812007 0.23791795 0.14207170 1 0 0.010489 0 3.69045 0 0 -0.009766 0 3.943241 0 0 -0.006306 0 3.961627 0 0 -0.061617 -0.011792 0 3.930682 0
119
+ C C71 1 0.91187290 0.85792404 0.76207472 1 0 0.010431 0 3.69028 0 0 -0.009786 0 3.943054 0 0 -0.006329 0 3.961431 0 0 -0.061613 -0.011813 0 3.930494 0
120
+ C C72 1 0.41186489 0.76207638 0.85791985 1 0 0.010321 0 3.690743 0 0 -0.009892 0 3.943498 0 0 -0.00644 0 3.96188 0 0 -0.061666 -0.011914 0 3.930936 0
121
+ C C73 1 0.08811682 0.14206696 0.23792173 1 0 0.010432 0 3.689997 0 0 -0.009813 0 3.94279 0 0 -0.006355 0 3.961166 0 0 -0.061596 -0.011844 0 3.930238 0
122
+ C C74 1 0.86538611 0.94320970 0.38592997 1 0 -0.090491 0 3.728092 0 0 -0.113424 0 3.978823 0 0 -0.11437 0 3.998002 0 0 -0.089476 -0.11259 0 3.965731 0
123
+ C C75 1 0.63460732 0.61408109 0.05679623 1 0 -0.09044 0 3.728403 0 0 -0.113308 0 3.979146 0 0 -0.114265 0 3.998323 0 0 -0.089482 -0.11248 0 3.966049 0
124
+ C C76 1 0.13462498 0.05680261 0.61408816 1 0 -0.090525 0 3.72848 0 0 -0.113393 0 3.979244 0 0 -0.114348 0 3.998418 0 0 -0.089545 -0.112568 0 3.966145 0
125
+ C C77 1 0.36537423 0.38592248 0.94320360 1 0 -0.090474 0 3.72839 0 0 -0.113407 0 3.979143 0 0 -0.114362 0 3.998314 0 0 -0.089479 -0.112579 0 3.966047 0
126
+ C C78 1 0.75002024 0.45636654 0.54364668 1 0 -0.017426 0 3.757568 0 0 8e-06 0 3.98937 0 0 -0.002466 0 4.011205 0 0 -0.011849 0.001619 0 3.974469 0
127
+ C C79 1 0.24998847 0.54363226 0.45634907 1 0 -0.017653 0 3.757806 0 0 -0.00022 0 3.989606 0 0 -0.002691 0 4.011434 0 0 -0.01198 0.001389 0 3.97471 0
128
+ C C80 1 0.75001109 0.52455853 0.47544145 1 0 0.364493 0 3.748588 0 0 0.348117 0 4.004658 0 0 0.362304 0 4.018395 0 0 0.243325 0.338674 0 3.995339 0
129
+ C C81 1 0.24999931 0.47544281 0.52455385 1 0 0.364712 0 3.748182 0 0 0.348328 0 4.004258 0 0 0.362514 0 4.017989 0 0 0.243407 0.338885 0 3.994941 0
130
+ C C82 1 0.61796266 0.34157498 0.49486097 1 0 -0.086971 0 3.736793 0 0 -0.111844 0 3.984143 0 0 -0.113132 0 4.005068 0 0 -0.09047 -0.110687 0 3.96969 0
131
+ C C83 1 0.88204667 0.50513384 0.65842540 1 0 -0.086978 0 3.737189 0 0 -0.111802 0 3.984574 0 0 -0.113095 0 4.00549 0 0 -0.090533 -0.110643 0 3.97012 0
132
+ C C84 1 0.38203991 0.65842290 0.50513358 1 0 -0.086905 0 3.736777 0 0 -0.111758 0 3.984176 0 0 -0.113042 0 4.005092 0 0 -0.090465 -0.110599 0 3.969722 0
133
+ C C85 1 0.11796288 0.49485989 0.34157413 1 0 -0.086713 0 3.736985 0 0 -0.111556 0 3.984291 0 0 -0.112847 0 4.005219 0 0 -0.090407 -0.110403 0 3.969844 0
134
+ C C86 1 0.75002088 0.64895172 0.35106442 1 0 -0.180717 0 3.720546 0 0 -0.189222 0 3.965852 0 0 -0.200598 0 3.990132 0 0 -0.083746 -0.182036 0 3.949714 0
135
+ C C87 1 0.25000571 0.35104895 0.64893535 1 0 -0.180748 0 3.720472 0 0 -0.189286 0 3.965745 0 0 -0.200657 0 3.990018 0 0 -0.083822 -0.182105 0 3.949617 0
136
+ C C88 1 0.88577548 0.69344029 0.46344704 1 0 0.172965 0 3.731794 0 0 0.143973 0 3.987999 0 0 0.153002 0 4.004984 0 0 0.060378 0.138312 0 3.976252 0
137
+ C C89 1 0.61425455 0.53656235 0.30656589 1 0 0.172911 0 3.731575 0 0 0.143928 0 3.987765 0 0 0.152958 0 4.004746 0 0 0.060305 0.138262 0 3.976025 0
138
+ C C90 1 0.11424112 0.30656197 0.53655394 1 0 0.17294 0 3.731741 0 0 0.14394 0 3.98798 0 0 0.15297 0 4.004965 0 0 0.060361 0.138268 0 3.976246 0
139
+ C C91 1 0.38576586 0.46343741 0.69343043 1 0 0.173051 0 3.731169 0 0 0.144026 0 3.98742 0 0 0.153056 0 4.0044 0 0 0.060415 0.138365 0 3.975683 0
140
+ C C92 1 0.74999724 0.32702037 0.67296400 1 0 -0.048219 0 3.754036 0 0 -0.063422 0 3.995632 0 0 -0.065695 0 4.020124 0 0 -0.089509 -0.061601 0 3.978837 0
141
+ C C93 1 0.25000573 0.67296993 0.32702455 1 0 -0.048271 0 3.75397 0 0 -0.063457 0 3.99557 0 0 -0.065731 0 4.020069 0 0 -0.089504 -0.061631 0 3.978757 0
142
+ C C94 1 0.61886946 0.27703667 0.55865630 1 0 -0.083347 0 3.774881 0 0 -0.091481 0 4.019492 0 0 -0.094917 0 4.043125 0 0 -0.095286 -0.089123 0 4.003344 0
143
+ C C95 1 0.88114811 0.44134322 0.72296871 1 0 -0.083709 0 3.774695 0 0 -0.091857 0 4.019309 0 0 -0.095287 0 4.042929 0 0 -0.095433 -0.0895 0 4.003166 0
144
+ C C96 1 0.38113020 0.72295698 0.44133203 1 0 -0.08338 0 3.774912 0 0 -0.091642 0 4.019507 0 0 -0.095076 0 4.043135 0 0 -0.095323 -0.089284 0 4.003356 0
145
+ C C97 1 0.11885327 0.55864875 0.27702458 1 0 -0.083574 0 3.774292 0 0 -0.091729 0 4.018908 0 0 -0.095163 0 4.04253 0 0 -0.095353 -0.089363 0 4.00276 0
146
+ N N98 1 0.40969429 0.03073637 0.14702621 1 0 -0.368794 0 3.281063 0 0 -0.296043 0 3.543499 0 0 -0.316768 0 3.563377 0 0 -0.331846 -0.281872 0 3.529756 0
147
+ N N99 1 0.09029200 0.85296468 0.96926362 1 0 -0.368825 0 3.280593 0 0 -0.296054 0 3.543124 0 0 -0.316785 0 3.563011 0 0 -0.331797 -0.281888 0 3.52938 0
148
+ N N100 1 0.59029358 0.96926220 0.85297229 1 0 -0.368883 0 3.280989 0 0 -0.296127 0 3.543437 0 0 -0.316854 0 3.563325 0 0 -0.331855 -0.281954 0 3.529687 0
149
+ N N101 1 0.90969364 0.14703049 0.03073647 1 0 -0.36878 0 3.28078 0 0 -0.296065 0 3.543287 0 0 -0.316791 0 3.563156 0 0 -0.331772 -0.281896 0 3.529541 0
150
+ N N102 1 0.88750089 0.63269436 0.52594943 1 0 -0.389771 0 3.042951 0 0 -0.347492 0 3.303882 0 0 -0.362832 0 3.318588 0 0 -0.309908 -0.337201 0 3.293787 0
151
+ N N103 1 0.61254773 0.47405983 0.36731918 1 0 -0.38965 0 3.043378 0 0 -0.347384 0 3.304295 0 0 -0.362725 0 3.318997 0 0 -0.30979 -0.337095 0 3.294211 0
152
+ N N104 1 0.11251432 0.36730787 0.47405134 1 0 -0.389833 0 3.042834 0 0 -0.34755 0 3.303767 0 0 -0.362892 0 3.318471 0 0 -0.309931 -0.33726 0 3.293682 0
153
+ N N105 1 0.38747243 0.52594162 0.63267836 1 0 -0.389854 0 3.042984 0 0 -0.347566 0 3.303919 0 0 -0.362909 0 3.318617 0 0 -0.309872 -0.337275 0 3.29383 0
154
+ O O106 1 0.01398357 0.85554158 0.22320160 1 0 -0.635711 0 1.986074 0 0 -0.565937 0 2.231354 0 0 -0.595198 0 2.220221 0 0 -0.328494 -0.545416 0 2.238218 0
155
+ O O107 1 0.48602588 0.77680887 0.14446105 1 0 -0.635847 0 1.985965 0 0 -0.566126 0 2.231261 0 0 -0.595391 0 2.220127 0 0 -0.328611 -0.545604 0 2.238131 0
156
+ O O108 1 0.98602494 0.14446480 0.77681581 1 0 -0.635797 0 1.986044 0 0 -0.566067 0 2.231379 0 0 -0.595333 0 2.22024 0 0 -0.328614 -0.545546 0 2.238254 0
157
+ O O109 1 0.51398162 0.22319835 0.85554232 1 0 -0.635762 0 1.986102 0 0 -0.565951 0 2.231302 0 0 -0.595211 0 2.220169 0 0 -0.328519 -0.545429 0 2.238168 0
158
+ O O110 1 0.33282377 0.95452593 0.34920718 1 0 -0.624882 0 1.942579 0 0 -0.564903 0 2.179877 0 0 -0.592389 0 2.170299 0 0 -0.322505 -0.545606 0 2.185653 0
159
+ O O111 1 0.16718150 0.65080338 0.04548943 1 0 -0.624811 0 1.942524 0 0 -0.564858 0 2.179857 0 0 -0.59233 0 2.170251 0 0 -0.322452 -0.545557 0 2.185635 0
160
+ O O112 1 0.66718872 0.04549484 0.65080558 1 0 -0.624848 0 1.942448 0 0 -0.56488 0 2.179811 0 0 -0.592357 0 2.170201 0 0 -0.322443 -0.545578 0 2.185601 0
161
+ O O113 1 0.83282007 0.34921136 0.95452207 1 0 -0.624859 0 1.942489 0 0 -0.564862 0 2.17976 0 0 -0.592372 0 2.170231 0 0 -0.32251 -0.545564 0 2.185537 0
qmof_database/relaxed_structures/qmof-879ddfb.cif ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NdH11C11O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.79781099
5
+ _cell_length_b 12.33134647
6
+ _cell_length_c 12.97629064
7
+ _cell_angle_alpha 91.16734784
8
+ _cell_angle_beta 90.00007140
9
+ _cell_angle_gamma 90.00005107
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NdH11C11O9
12
+ _chemical_formula_sum 'Nd4 H44 C44 O36'
13
+ _cell_volume 1247.50881670
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Nd Nd0 1 0.92312130 0.52492508 0.30982291 1 0 2.346574 0 1.560143 0 0 2.240066 0 1.914302 0 0 2.282892 0 1.870933 0 0 1.483237 2.15223 0 2.048233 0
49
+ Nd Nd1 1 0.42312184 0.47507616 0.19017748 1 0 2.346581 0 1.560125 0 0 2.240072 0 1.914274 0 0 2.282894 0 1.87091 0 0 1.483251 2.15221 0 2.048269 0
50
+ Nd Nd2 1 0.07687775 0.47507644 0.69017756 1 0 2.34658 0 1.560157 0 0 2.240072 0 1.914311 0 0 2.282894 0 1.870943 0 0 1.483234 2.152225 0 2.048264 0
51
+ Nd Nd3 1 0.57687977 0.52492536 0.80982299 1 0 2.346571 0 1.560154 0 0 2.240056 0 1.914301 0 0 2.282883 0 1.870932 0 0 1.483237 2.152216 0 2.048257 0
52
+ H H4 1 0.43033563 0.92432467 0.09877052 1 0 0.081757 0 0.955518 0 0 0.095459 0 1.012416 0 0 0.097401 0 1.011791 0 0 0.098219 0.094026 0 1.012956 0
53
+ H H5 1 0.93033592 0.07567496 0.40122985 1 0 0.081725 0 0.955519 0 0 0.095437 0 1.01241 0 0 0.097376 0 1.01179 0 0 0.098196 0.094004 0 1.01296 0
54
+ H H6 1 0.56966342 0.07567442 0.90122990 1 0 0.081705 0 0.955551 0 0 0.095401 0 1.012455 0 0 0.097341 0 1.011834 0 0 0.098188 0.093963 0 1.013008 0
55
+ H H7 1 0.06966441 0.92432413 0.59876904 1 0 0.081744 0 0.955516 0 0 0.095427 0 1.012432 0 0 0.097359 0 1.011828 0 0 0.098207 0.094003 0 1.012983 0
56
+ H H8 1 0.62286776 0.76377798 0.10152054 1 0 0.136445 0 0.952728 0 0 0.14622 0 1.011026 0 0 0.150696 0 1.008654 0 0 0.112401 0.142867 0 1.013266 0
57
+ H H9 1 0.12286840 0.23622228 0.39848038 1 0 0.136435 0 0.952714 0 0 0.146209 0 1.011018 0 0 0.150685 0 1.008646 0 0 0.112403 0.142853 0 1.013266 0
58
+ H H10 1 0.37713130 0.23622192 0.89848067 1 0 0.136467 0 0.952697 0 0 0.146242 0 1.010995 0 0 0.150718 0 1.008624 0 0 0.112419 0.14289 0 1.013245 0
59
+ H H11 1 0.87713194 0.76377681 0.60151928 1 0 0.136433 0 0.952717 0 0 0.146205 0 1.011026 0 0 0.150682 0 1.008654 0 0 0.112401 0.142858 0 1.013267 0
60
+ H H12 1 0.05850700 0.97711444 0.13855310 1 0 0.115807 0 0.990756 0 0 0.124815 0 1.05779 0 0 0.127948 0 1.05695 0 0 0.103377 0.122613 0 1.058464 0
61
+ H H13 1 0.55850585 0.02288497 0.36144698 1 0 0.115824 0 0.99075 0 0 0.124832 0 1.057784 0 0 0.127965 0 1.056946 0 0 0.103358 0.122604 0 1.058463 0
62
+ H H14 1 0.94149206 0.02288465 0.86144655 1 0 0.115836 0 0.990736 0 0 0.124829 0 1.057787 0 0 0.127962 0 1.05695 0 0 0.103364 0.122599 0 1.058471 0
63
+ H H15 1 0.44149448 0.97711412 0.63855422 1 0 0.115825 0 0.990733 0 0 0.124834 0 1.057764 0 0 0.127967 0 1.056926 0 0 0.103373 0.12261 0 1.058444 0
64
+ H H16 1 0.55007637 0.11208704 0.11784526 1 0 0.128938 0 0.941966 0 0 0.140151 0 1.000042 0 0 0.144485 0 0.997542 0 0 0.108031 0.13695 0 1.002178 0
65
+ H H17 1 0.05007661 0.88791399 0.38215407 1 0 0.128869 0 0.942009 0 0 0.140084 0 1.000091 0 0 0.14442 0 0.997588 0 0 0.107987 0.136875 0 1.002239 0
66
+ H H18 1 0.44992396 0.88791286 0.88215364 1 0 0.128932 0 0.942002 0 0 0.140164 0 1.000054 0 0 0.144497 0 0.997554 0 0 0.108042 0.136953 0 1.002205 0
67
+ H H19 1 0.94992372 0.11208591 0.61784560 1 0 0.128904 0 0.941994 0 0 0.140124 0 1.000065 0 0 0.144458 0 0.997564 0 0 0.10801 0.136914 0 1.002211 0
68
+ H H20 1 0.10901283 0.15838042 0.06997590 1 0 0.087538 0 0.949244 0 0 0.09732 0 1.013236 0 0 0.098326 0 1.013115 0 0 0.106831 0.096577 0 1.013709 0
69
+ H H21 1 0.60901042 0.84162065 0.43002579 1 0 0.08755 0 0.949198 0 0 0.097313 0 1.013229 0 0 0.098317 0 1.013103 0 0 0.10682 0.096563 0 1.013706 0
70
+ H H22 1 0.89098879 0.84162029 0.93002532 1 0 0.087474 0 0.949217 0 0 0.097273 0 1.013221 0 0 0.098278 0 1.013093 0 0 0.106797 0.096517 0 1.013699 0
71
+ H H23 1 0.39098607 0.15837925 0.56997465 1 0 0.087509 0 0.949284 0 0 0.097296 0 1.013257 0 0 0.098302 0 1.013135 0 0 0.106817 0.09655 0 1.013732 0
72
+ H H24 1 0.10500542 0.13229603 0.20481632 1 0 0.086178 0 0.964031 0 0 0.100135 0 1.023331 0 0 0.100643 0 1.024111 0 0 0.108361 0.099775 0 1.023125 0
73
+ H H25 1 0.60500404 0.86770503 0.29518460 1 0 0.086164 0 0.964043 0 0 0.100148 0 1.023324 0 0 0.100651 0 1.024108 0 0 0.108348 0.099774 0 1.023115 0
74
+ H H26 1 0.89499364 0.86770468 0.79518413 1 0 0.08617 0 0.964007 0 0 0.100144 0 1.023306 0 0 0.100647 0 1.024088 0 0 0.108341 0.09977 0 1.023093 0
75
+ H H27 1 0.39499501 0.13229568 0.70481586 1 0 0.086197 0 0.964025 0 0 0.100148 0 1.023316 0 0 0.100656 0 1.024096 0 0 0.108355 0.09978 0 1.023103 0
76
+ H H28 1 0.16947014 0.82835853 0.19675439 1 0 0.101662 0 0.925794 0 0 0.11145 0 0.99049 0 0 0.113065 0 0.989254 0 0 0.118591 0.11022 0 0.991686 0
77
+ H H29 1 0.66947037 0.17164176 0.30324580 1 0 0.101644 0 0.925798 0 0 0.111425 0 0.990488 0 0 0.113041 0 0.989251 0 0 0.118588 0.110198 0 0.991692 0
78
+ H H30 1 0.83053019 0.17164137 0.80324606 1 0 0.101661 0 0.925796 0 0 0.111447 0 0.990489 0 0 0.113063 0 0.989253 0 0 0.118606 0.110232 0 0.991688 0
79
+ H H31 1 0.33052997 0.82835896 0.69675466 1 0 0.101609 0 0.925833 0 0 0.111471 0 0.990449 0 0 0.113088 0 0.989211 0 0 0.118609 0.110251 0 0.991649 0
80
+ H H32 1 0.17884827 0.81888482 0.05869874 1 0 0.09263 0 0.934702 0 0 0.100292 0 1.001448 0 0 0.10212 0 0.999952 0 0 0.111504 0.098843 0 1.002961 0
81
+ H H33 1 0.67884751 0.18111629 0.44130146 1 0 0.092681 0 0.934671 0 0 0.100331 0 1.001414 0 0 0.102158 0 0.999919 0 0 0.111515 0.09888 0 1.002922 0
82
+ H H34 1 0.82115078 0.18111590 0.94130171 1 0 0.092645 0 0.934679 0 0 0.100307 0 1.001424 0 0 0.102135 0 0.999928 0 0 0.111502 0.098848 0 1.002933 0
83
+ H H35 1 0.32115282 0.81888442 0.55869899 1 0 0.092653 0 0.93469 0 0 0.100321 0 1.001447 0 0 0.10215 0 0.99995 0 0 0.111505 0.098866 0 1.002951 0
84
+ H H36 1 0.91211283 0.56474265 0.04366969 1 0 0.015053 0 0.917554 0 0 0.023434 0 0.988742 0 0 0.023791 0 0.983877 0 0 0.123219 0.022616 0 0.992909 0
85
+ H H37 1 0.41211259 0.43525859 0.45633069 1 0 0.015122 0 0.91759 0 0 0.023501 0 0.988775 0 0 0.023859 0 0.98391 0 0 0.123263 0.022693 0 0.992944 0
86
+ H H38 1 0.08788622 0.43525888 0.95633078 1 0 0.014999 0 0.917522 0 0 0.023379 0 0.988711 0 0 0.023735 0 0.983846 0 0 0.123195 0.022561 0 0.992878 0
87
+ H H39 1 0.58788646 0.56474212 0.54366977 1 0 0.015082 0 0.917524 0 0 0.023458 0 0.988722 0 0 0.023816 0 0.983856 0 0 0.123212 0.02263 0 0.992897 0
88
+ H H40 1 0.10043684 0.67275895 0.46729570 1 0 0.440372 0 0.851162 0 0 0.413375 0 0.908185 0 0 0.42309 0 0.894096 0 0 0.308204 0.406346 0 0.918241 0
89
+ H H41 1 0.60043544 0.32724130 0.03270520 1 0 0.440389 0 0.851135 0 0 0.413401 0 0.908142 0 0 0.423115 0 0.894056 0 0 0.308222 0.406369 0 0.918204 0
90
+ H H42 1 0.89956478 0.32724095 0.53270474 1 0 0.440369 0 0.851168 0 0 0.413377 0 0.908181 0 0 0.423091 0 0.894095 0 0 0.30821 0.406346 0 0.918241 0
91
+ H H43 1 0.39956489 0.67275860 0.96729524 1 0 0.440395 0 0.851131 0 0 0.413405 0 0.908138 0 0 0.423118 0 0.894054 0 0 0.308221 0.406371 0 0.918204 0
92
+ H H44 1 0.22173745 0.67720686 0.36966344 1 0 0.436912 0 0.848942 0 0 0.402729 0 0.925225 0 0 0.413274 0 0.909702 0 0 0.305101 0.394988 0 0.936455 0
93
+ H H45 1 0.72173625 0.32279265 0.13033677 1 0 0.436901 0 0.848992 0 0 0.402713 0 0.92526 0 0 0.413259 0 0.909734 0 0 0.305109 0.394971 0 0.93649 0
94
+ H H46 1 0.77826417 0.32279223 0.63033621 1 0 0.436911 0 0.848969 0 0 0.402724 0 0.925238 0 0 0.413268 0 0.909716 0 0 0.305117 0.394985 0 0.936465 0
95
+ H H47 1 0.27826409 0.67720725 0.86966291 1 0 0.436904 0 0.848992 0 0 0.402711 0 0.925267 0 0 0.413257 0 0.909741 0 0 0.305105 0.394974 0 0.936492 0
96
+ C C48 1 0.56795119 0.93585764 0.10838142 1 0 -0.019604 0 3.824494 0 0 -0.03097 0 4.079404 0 0 -0.027964 0 4.098691 0 0 -0.092179 -0.032749 0 4.066154 0
97
+ C C49 1 0.06795157 0.06414340 0.39161793 1 0 -0.01969 0 3.824579 0 0 -0.031066 0 4.079503 0 0 -0.02806 0 4.098791 0 0 -0.092189 -0.032861 0 4.06629 0
98
+ C C50 1 0.43204786 0.06414389 0.89161828 1 0 -0.019578 0 3.824469 0 0 -0.030935 0 4.079395 0 0 -0.027928 0 4.098681 0 0 -0.092177 -0.032732 0 4.066185 0
99
+ C C51 1 0.93204748 0.93585568 0.60838019 1 0 -0.019671 0 3.824599 0 0 -0.031018 0 4.07952 0 0 -0.028013 0 4.098805 0 0 -0.092164 -0.032809 0 4.066299 0
100
+ C C52 1 0.67473494 0.84536464 0.10904814 1 0 -0.212161 0 3.729918 0 0 -0.240434 0 3.99065 0 0 -0.245925 0 4.006005 0 0 -0.115495 -0.237053 0 3.981047 0
101
+ C C53 1 0.17473417 0.15463484 0.39095203 1 0 -0.212028 0 3.729906 0 0 -0.240296 0 3.99063 0 0 -0.245788 0 4.005988 0 0 -0.115454 -0.236923 0 3.981053 0
102
+ C C54 1 0.32526539 0.15463364 0.89095227 1 0 -0.212155 0 3.730009 0 0 -0.240422 0 3.990728 0 0 -0.245915 0 4.006085 0 0 -0.115497 -0.237051 0 3.981151 0
103
+ C C55 1 0.82526617 0.84536506 0.60904764 1 0 -0.212082 0 3.730003 0 0 -0.240343 0 3.990709 0 0 -0.245835 0 4.006066 0 0 -0.115457 -0.236962 0 3.981118 0
104
+ C C56 1 0.85137043 0.86078500 0.12189681 1 0 0.295064 0 3.825164 0 0 0.286905 0 4.086132 0 0 0.300227 0 4.100018 0 0 0.082634 0.277725 0 4.076925 0
105
+ C C57 1 0.35136833 0.13921458 0.37810196 1 0 0.295044 0 3.825107 0 0 0.286878 0 4.086092 0 0 0.300199 0 4.099979 0 0 0.082614 0.277698 0 4.076883 0
106
+ C C58 1 0.14863118 0.13921490 0.87810286 1 0 0.295114 0 3.825062 0 0 0.286957 0 4.086027 0 0 0.300279 0 4.099914 0 0 0.082673 0.277779 0 4.076809 0
107
+ C C59 1 0.64863072 0.86078451 0.62189693 1 0 0.295084 0 3.825117 0 0 0.286927 0 4.086087 0 0 0.300249 0 4.099972 0 0 0.082634 0.277754 0 4.07687 0
108
+ C C60 1 0.92128757 0.96521748 0.13053773 1 0 -0.347712 0 3.773622 0 0 -0.375062 0 4.030621 0 0 -0.384977 0 4.050695 0 0 -0.133488 -0.368427 0 4.017216 0
109
+ C C61 1 0.42128787 0.03478214 0.36946186 1 0 -0.347799 0 3.773628 0 0 -0.375165 0 4.030646 0 0 -0.38508 0 4.05072 0 0 -0.133552 -0.368547 0 4.017243 0
110
+ C C62 1 0.07871148 0.03478079 0.86946191 1 0 -0.347767 0 3.773558 0 0 -0.375123 0 4.030551 0 0 -0.385038 0 4.050624 0 0 -0.133563 -0.36851 0 4.017154 0
111
+ C C63 1 0.57871118 0.96521614 0.63053701 1 0 -0.347778 0 3.773629 0 0 -0.375137 0 4.030646 0 0 -0.385052 0 4.050719 0 0 -0.133537 -0.368518 0 4.017242 0
112
+ C C64 1 0.81017370 0.05464994 0.12922126 1 0 0.284373 0 3.84128 0 0 0.275541 0 4.105788 0 0 0.288065 0 4.121788 0 0 0.075132 0.267042 0 4.094931 0
113
+ C C65 1 0.31017400 0.94534880 0.37077823 1 0 0.284399 0 3.841286 0 0 0.275589 0 4.105769 0 0 0.288108 0 4.12177 0 0 0.075177 0.267086 0 4.09491 0
114
+ C C66 1 0.18982664 0.94534996 0.87077841 1 0 0.284364 0 3.841338 0 0 0.275582 0 4.10578 0 0 0.288105 0 4.121781 0 0 0.07514 0.267076 0 4.094929 0
115
+ C C67 1 0.68982505 0.05465028 0.62922066 1 0 0.284439 0 3.841195 0 0 0.275615 0 4.105713 0 0 0.288133 0 4.121712 0 0 0.075168 0.267105 0 4.094848 0
116
+ C C68 1 0.63276748 0.04084136 0.11906430 1 0 -0.232973 0 3.7751 0 0 -0.261583 0 4.040259 0 0 -0.268678 0 4.058776 0 0 -0.123587 -0.256876 0 4.027877 0
117
+ C C69 1 0.13276525 0.95915890 0.38093432 1 0 -0.232853 0 3.775069 0 0 -0.261458 0 4.040208 0 0 -0.268554 0 4.058727 0 0 -0.123581 -0.256764 0 4.027851 0
118
+ C C70 1 0.36723286 0.95915773 0.88093459 1 0 -0.233005 0 3.775052 0 0 -0.261659 0 4.040231 0 0 -0.268755 0 4.058746 0 0 -0.123657 -0.256972 0 4.027882 0
119
+ C C71 1 0.86723380 0.04084100 0.61906381 1 0 -0.232937 0 3.775032 0 0 -0.261546 0 4.040182 0 0 -0.268641 0 4.058698 0 0 -0.123611 -0.256852 0 4.027815 0
120
+ C C72 1 0.04553485 0.17969406 0.14346135 1 0 -0.070257 0 3.61711 0 0 -0.124379 0 3.864572 0 0 -0.120951 0 3.865624 0 0 -0.069717 -0.127424 0 3.865506 0
121
+ C C73 1 0.54553482 0.82030697 0.35653952 1 0 -0.07022 0 3.61702 0 0 -0.124351 0 3.864527 0 0 -0.120917 0 3.86557 0 0 -0.069727 -0.12742 0 3.865482 0
122
+ C C74 1 0.95446420 0.82030665 0.85653833 1 0 -0.070115 0 3.616895 0 0 -0.124273 0 3.864465 0 0 -0.12083 0 3.865498 0 0 -0.069669 -0.127332 0 3.865402 0
123
+ C C75 1 0.45446552 0.17969375 0.64346093 1 0 -0.070314 0 3.617183 0 0 -0.124381 0 3.864602 0 0 -0.120956 0 3.865646 0 0 -0.06973 -0.127444 0 3.865542 0
124
+ C C76 1 0.08068585 0.29830585 0.16951491 1 0 0.730128 0 3.836449 0 0 0.683257 0 4.143047 0 0 0.717158 0 4.131537 0 0 0.230184 0.660182 0 4.146215 0
125
+ C C77 1 0.58068175 0.70169520 0.33048677 1 0 0.730219 0 3.836325 0 0 0.683319 0 4.142977 0 0 0.717219 0 4.131465 0 0 0.230196 0.660247 0 4.146144 0
126
+ C C78 1 0.91931320 0.70169568 0.83048633 1 0 0.730187 0 3.83631 0 0 0.683221 0 4.143084 0 0 0.71712 0 4.131574 0 0 0.230153 0.660149 0 4.146243 0
127
+ C C79 1 0.41931730 0.29830632 0.66951370 1 0 0.73024 0 3.836359 0 0 0.683318 0 4.143027 0 0 0.717218 0 4.131517 0 0 0.230178 0.660242 0 4.146194 0
128
+ C C80 1 0.12940110 0.77988144 0.12827757 1 0 -0.06632 0 3.616016 0 0 -0.118223 0 3.866765 0 0 -0.114861 0 3.867066 0 0 -0.057192 -0.120944 0 3.867349 0
129
+ C C81 1 0.62940154 0.22011801 0.37172257 1 0 -0.066353 0 3.616016 0 0 -0.11822 0 3.866729 0 0 -0.114857 0 3.867028 0 0 -0.057205 -0.120947 0 3.867329 0
130
+ C C82 1 0.87059795 0.22011846 0.87172210 1 0 -0.066315 0 3.615935 0 0 -0.118214 0 3.866686 0 0 -0.114853 0 3.866986 0 0 -0.057175 -0.120925 0 3.867279 0
131
+ C C83 1 0.37059751 0.77988189 0.62827787 1 0 -0.066326 0 3.615969 0 0 -0.118311 0 3.866788 0 0 -0.114947 0 3.867083 0 0 -0.057233 -0.121019 0 3.867371 0
132
+ C C84 1 0.21364134 0.67000017 0.13828994 1 0 0.714628 0 3.8278 0 0 0.66552 0 4.130761 0 0 0.699174 0 4.120237 0 0 0.223718 0.64288 0 4.131737 0
133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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