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  1. qmof_database/relaxed_structures/qmof-004080b.cif +85 -0
  2. qmof_database/relaxed_structures/qmof-005303e.cif +83 -0
  3. qmof_database/relaxed_structures/qmof-008e52d.cif +141 -0
  4. qmof_database/relaxed_structures/qmof-00e611b.cif +121 -0
  5. qmof_database/relaxed_structures/qmof-00f0897.cif +65 -0
  6. qmof_database/relaxed_structures/qmof-0221d3d.cif +267 -0
  7. qmof_database/relaxed_structures/qmof-036e2cc.cif +99 -0
  8. qmof_database/relaxed_structures/qmof-0aad8d2.cif +158 -0
  9. qmof_database/relaxed_structures/qmof-0e5d254.cif +133 -0
  10. qmof_database/relaxed_structures/qmof-0fa4d72.cif +87 -0
  11. qmof_database/relaxed_structures/qmof-150730f.cif +131 -0
  12. qmof_database/relaxed_structures/qmof-1a922d4.cif +120 -0
  13. qmof_database/relaxed_structures/qmof-1d8ceca.cif +151 -0
  14. qmof_database/relaxed_structures/qmof-1ed0c50.cif +279 -0
  15. qmof_database/relaxed_structures/qmof-211f33e.cif +129 -0
  16. qmof_database/relaxed_structures/qmof-23cd4d0.cif +139 -0
  17. qmof_database/relaxed_structures/qmof-2b3bd76.cif +97 -0
  18. qmof_database/relaxed_structures/qmof-2c2f130.cif +329 -0
  19. qmof_database/relaxed_structures/qmof-2c7948e.cif +140 -0
  20. qmof_database/relaxed_structures/qmof-2d19113.cif +92 -0
  21. qmof_database/relaxed_structures/qmof-30885c7.cif +269 -0
  22. qmof_database/relaxed_structures/qmof-34e2533.cif +103 -0
  23. qmof_database/relaxed_structures/qmof-3bda7fc.cif +107 -0
  24. qmof_database/relaxed_structures/qmof-40d82a8.cif +91 -0
  25. qmof_database/relaxed_structures/qmof-4363f56.cif +149 -0
  26. qmof_database/relaxed_structures/qmof-4b2af63.cif +169 -0
  27. qmof_database/relaxed_structures/qmof-4d13400.cif +117 -0
  28. qmof_database/relaxed_structures/qmof-4dc7542.cif +87 -0
  29. qmof_database/relaxed_structures/qmof-533823c.cif +145 -0
  30. qmof_database/relaxed_structures/qmof-57d9046.cif +177 -0
  31. qmof_database/relaxed_structures/qmof-633e487.cif +172 -0
  32. qmof_database/relaxed_structures/qmof-65b4335.cif +185 -0
  33. qmof_database/relaxed_structures/qmof-65f536b.cif +103 -0
  34. qmof_database/relaxed_structures/qmof-65f8632.cif +93 -0
  35. qmof_database/relaxed_structures/qmof-7616b2d.cif +74 -0
  36. qmof_database/relaxed_structures/qmof-7cb5013.cif +387 -0
  37. qmof_database/relaxed_structures/qmof-830caa3.cif +361 -0
  38. qmof_database/relaxed_structures/qmof-837df85.cif +225 -0
  39. qmof_database/relaxed_structures/qmof-8469b3a.cif +164 -0
  40. qmof_database/relaxed_structures/qmof-84bae9f.cif +106 -0
  41. qmof_database/relaxed_structures/qmof-857f34a.cif +159 -0
  42. qmof_database/relaxed_structures/qmof-878c6f5.cif +186 -0
  43. qmof_database/relaxed_structures/qmof-8e0ee46.cif +143 -0
  44. qmof_database/relaxed_structures/qmof-8f38e7a.cif +233 -0
  45. qmof_database/relaxed_structures/qmof-8f4bbfc.cif +257 -0
  46. qmof_database/relaxed_structures/qmof-9774d0c.cif +99 -0
  47. qmof_database/relaxed_structures/qmof-9ab9d41.cif +86 -0
  48. qmof_database/relaxed_structures/qmof-9b6e28a.cif +509 -0
  49. qmof_database/relaxed_structures/qmof-a0ed1a6.cif +93 -0
  50. qmof_database/relaxed_structures/qmof-a208830.cif +217 -0
qmof_database/relaxed_structures/qmof-004080b.cif ADDED
@@ -0,0 +1,85 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH7C12(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.76092814
5
+ _cell_length_b 11.01974279
6
+ _cell_length_c 14.49216158
7
+ _cell_angle_alpha 88.87201170
8
+ _cell_angle_beta 89.50213875
9
+ _cell_angle_gamma 89.91028330
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH7C12(NO2)2
12
+ _chemical_formula_sum 'Zn2 H14 C24 N4 O8'
13
+ _cell_volume 1558.45675068
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 0.63767477 0.49697125 0.50024881 1 1.272821 0 0.668129 0.812153 0 2.421401 0
35
+ Zn Zn1 1 0.35116818 0.49615274 0.49624735 1 1.29817 0 0.670824 0.818337 0 2.4271 0
36
+ H H2 1 0.29265323 0.88909206 0.43321858 1 0.081681 0 0.10022 0.102307 0 1.00955 0
37
+ H H3 1 0.87936669 0.55727140 0.28479761 1 0.103257 0 0.125264 0.090478 0 0.935513 0
38
+ H H4 1 0.86091784 0.78324047 0.38863430 1 0.397469 0 0.281344 0.262251 0 0.990379 0
39
+ H H5 1 0.74151343 0.71666624 0.32830103 1 0.441327 0 0.28825 0.287362 0 0.96717 0
40
+ H H6 1 0.68697772 0.88519075 0.70394381 1 0.379274 0 0.281019 0.266553 0 0.970502 0
41
+ H H7 1 0.73831370 0.76471573 0.64922319 1 0.396763 0 0.277491 0.275302 0 0.981307 0
42
+ H H8 1 0.13474497 0.57879775 0.28772865 1 0.118605 0 0.116656 0.150082 0 0.963661 0
43
+ H H9 1 0.11841591 0.71395180 0.35316144 1 0.090706 0 0.116769 0.148808 0 0.958207 0
44
+ H H10 1 0.29535881 0.11429301 0.43658180 1 0.111653 0 0.104022 0.109602 0 0.99442 0
45
+ H H11 1 0.82730629 0.10937625 0.53690164 1 0.050049 0 0.093986 0.106976 0 0.991431 0
46
+ H H12 1 0.74004350 0.09586609 0.64546917 1 0.080079 0 0.100874 0.118236 0 0.97302 0
47
+ H H13 1 0.82450405 0.88504805 0.52285027 1 0.030404 0 0.099046 0.045628 0 0.970697 0
48
+ H H14 1 0.12366441 0.40545070 0.62590888 1 0.148738 0 0.140776 0.1243 0 0.958423 0
49
+ H H15 1 0.86530369 0.40864648 0.62854243 1 0.15994 0 0.138857 0.123139 0 0.967175 0
50
+ C C16 1 0.49137593 0.73133207 0.49332803 1 1.539787 0 0.214044 0.593384 0 4.177583 0
51
+ C C17 1 0.74506804 0.91890912 0.57031839 1 0.387864 0 0.010639 0.170807 0 3.902119 0
52
+ C C18 1 0.06618805 0.54916475 0.43288688 1 0.601397 0 0.147706 0.213545 0 3.890674 0
53
+ C C19 1 0.49654998 0.50717785 0.31652275 1 1.706116 0 0.217993 0.646188 0 4.274924 0
54
+ C C20 1 0.06602884 0.44673032 0.56941687 1 0.529114 0 0.07075 0.051979 0 3.857612 0
55
+ C C21 1 0.92310865 0.44797070 0.57070502 1 0.398308 0 0.067934 0.045742 0 3.856676 0
56
+ C C22 1 0.92341997 0.54690561 0.43261529 1 0.472611 0 0.137999 0.106286 0 3.828213 0
57
+ C C23 1 0.91497069 0.61664821 0.33962471 1 0.392275 0 0.026613 0.142742 0 3.882312 0
58
+ C C24 1 0.07826904 0.62190438 0.34410126 1 -0.045344 0 -0.136528 -0.292244 0 3.788458 0
59
+ C C25 1 0.49506089 0.26249070 0.49814547 1 1.556971 0 0.219009 0.605596 0 4.165492 0
60
+ C C26 1 0.49220285 0.50322312 0.67939520 1 1.722262 0 0.217289 0.648111 0 4.270492 0
61
+ C C27 1 0.48826092 0.51548507 0.77843782 1 -0.167281 0 -0.01164 -0.130937 0 3.845674 0
62
+ C C28 1 0.49687172 0.52011935 0.21724835 1 0.243481 0 -0.013299 -0.138058 0 3.854599 0
63
+ C C29 1 0.49349159 0.52764634 0.13266999 1 -0.424249 0 -0.02123 0.010156 0 4.281661 0
64
+ C C30 1 0.49019431 0.53179136 0.04019983 1 0.020993 0 -0.007949 -0.009627 0 4.206544 0
65
+ C C31 1 0.48800231 0.53062057 0.95505582 1 0.00248 0 -0.006826 -0.005579 0 4.20365 0
66
+ C C32 1 0.48729045 0.52449527 0.86274103 1 0.00126 0 -0.020362 0.009771 0 4.276828 0
67
+ C C33 1 0.60465094 0.93115995 0.52452109 1 -0.129788 0 -0.016101 -0.034631 0 3.891346 0
68
+ C C34 1 0.49327242 0.86625973 0.49194739 1 0.026587 0 -0.017243 -0.062526 0 3.987562 0
69
+ C C35 1 0.38179582 0.93619278 0.45963804 1 0.026953 0 -0.086115 -0.098149 0 3.986563 0
70
+ C C36 1 0.38342931 0.06270069 0.46150877 1 -0.141756 0 -0.085519 -0.102546 0 3.980333 0
71
+ C C37 1 0.49664922 0.12738282 0.49523311 1 -0.001797 0 -0.010042 -0.059805 0 3.954745 0
72
+ C C38 1 0.60653882 0.05760348 0.52668691 1 0.050287 0 -0.006029 0.066312 0 3.908004 0
73
+ C C39 1 0.74421596 0.06232097 0.57453042 1 -0.054174 0 -0.151667 -0.258126 0 3.851681 0
74
+ N N40 1 0.14080730 0.49774774 0.49919270 1 -1.227505 0 -0.287581 -0.181644 0 3.461413 0
75
+ N N41 1 0.84854112 0.49807976 0.50074866 1 -1.199467 0 -0.288366 -0.16784 0 3.477192 0
76
+ N N42 1 0.84462480 0.73120512 0.33222820 1 -1.118041 0 -0.628332 -0.621699 0 3.183992 0
77
+ N N43 1 0.75895414 0.85468465 0.65819045 1 -1.095969 0 -0.641761 -0.649443 0 3.170829 0
78
+ O O44 1 0.60392724 0.67824939 0.51435686 1 -1.169115 0 -0.315519 -0.556086 0 2.355876 0
79
+ O O45 1 0.37967510 0.67809508 0.47432228 1 -1.168183 0 -0.315999 -0.54277 0 2.325908 0
80
+ O O46 1 0.60991617 0.52616282 0.35700868 1 -1.148094 0 -0.304391 -0.544846 0 2.272878 0
81
+ O O47 1 0.38267172 0.47813094 0.35396108 1 -1.1383 0 -0.304527 -0.527447 0 2.253689 0
82
+ O O48 1 0.61037360 0.31605161 0.48892656 1 -1.158097 0 -0.317309 -0.541165 0 2.30893 0
83
+ O O49 1 0.37945399 0.31406860 0.50977717 1 -1.155831 0 -0.318728 -0.547729 0 2.318886 0
84
+ O O50 1 0.60870608 0.47960038 0.64371175 1 -1.151733 0 -0.3113 -0.540938 0 2.250134 0
85
+ O O51 1 0.37904047 0.51767341 0.63743144 1 -1.14496 0 -0.309139 -0.538301 0 2.257013 0
qmof_database/relaxed_structures/qmof-005303e.cif ADDED
@@ -0,0 +1,83 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu2HCBrN4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.95293572
5
+ _cell_length_b 6.61575058
6
+ _cell_length_c 12.40575778
7
+ _cell_angle_alpha 89.99774123
8
+ _cell_angle_beta 89.99971995
9
+ _cell_angle_gamma 89.99809778
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu2HCBrN4
12
+ _chemical_formula_sum 'Cu8 H4 C4 Br4 N16'
13
+ _cell_volume 488.57766962
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.71488348 0.49998374 0.49999692 1 0 0.306797 0 2.161001 0 0 0.198701 0 2.694101 0 0 0.203964 0 2.63316 0 0 0.400609 0.197399 0 2.735037 0
49
+ Cu Cu1 1 0.28512745 0.50000025 0.50000386 1 0 0.306875 0 2.160747 0 0 0.198795 0 2.693803 0 0 0.204052 0 2.632862 0 0 0.400688 0.197497 0 2.734756 0
50
+ Cu Cu2 1 0.71484898 0.00000518 0.00000003 1 0 0.306641 0 2.16048 0 0 0.19846 0 2.693647 0 0 0.203742 0 2.632692 0 0 0.400342 0.197153 0 2.734529 0
51
+ Cu Cu3 1 0.28512793 0.00001607 0.99999874 1 0 0.306819 0 2.160617 0 0 0.198744 0 2.69369 0 0 0.203983 0 2.632721 0 0 0.400595 0.197426 0 2.734663 0
52
+ Cu Cu4 1 0.50000837 0.55010061 0.87153751 1 0 0.416195 0 1.855318 0 0 0.295784 0 2.341351 0 0 0.307026 0 2.286665 0 0 0.432233 0.290002 0 2.378674 0
53
+ Cu Cu5 1 0.49999248 0.44990298 0.12847137 1 0 0.41635 0 1.855574 0 0 0.29587 0 2.34164 0 0 0.307102 0 2.286962 0 0 0.432245 0.290057 0 2.379036 0
54
+ Cu Cu6 1 0.50000778 0.05014976 0.62847515 1 0 0.416246 0 1.855655 0 0 0.295812 0 2.3417 0 0 0.307044 0 2.287017 0 0 0.432223 0.290089 0 2.378906 0
55
+ Cu Cu7 1 0.49998635 0.94985087 0.37152324 1 0 0.416332 0 1.855556 0 0 0.295906 0 2.341568 0 0 0.30714 0 2.286898 0 0 0.432241 0.290117 0 2.378891 0
56
+ H H8 1 0.00001135 0.85824963 0.68092958 1 0 0.117802 0 0.912442 0 0 0.12833 0 0.970922 0 0 0.130769 0 0.969609 0 0 0.138776 0.126394 0 0.972164 0
57
+ H H9 1 0.99997606 0.14173451 0.31904541 1 0 0.117876 0 0.912333 0 0 0.128338 0 0.970869 0 0 0.130778 0 0.969553 0 0 0.138769 0.12641 0 0.972087 0
58
+ H H10 1 0.00003056 0.35828513 0.81906398 1 0 0.11772 0 0.912262 0 0 0.128121 0 0.970884 0 0 0.130562 0 0.969572 0 0 0.138727 0.126194 0 0.972104 0
59
+ H H11 1 0.00000317 0.64169154 0.18094594 1 0 0.117681 0 0.91243 0 0 0.128118 0 0.971004 0 0 0.130558 0 0.96969 0 0 0.138746 0.126197 0 0.972206 0
60
+ C C12 1 0.99998207 0.00528778 0.64255817 1 0 0.190981 0 3.628183 0 0 0.136908 0 3.890577 0 0 0.1448 0 3.907311 0 0 0.149421 0.131498 0 3.879895 0
61
+ C C13 1 0.00000366 0.99470841 0.35742490 1 0 0.190898 0 3.628264 0 0 0.136987 0 3.890588 0 0 0.144891 0 3.907298 0 0 0.149539 0.131584 0 3.879905 0
62
+ C C14 1 0.99997945 0.50534395 0.85744493 1 0 0.190722 0 3.628745 0 0 0.136827 0 3.891129 0 0 0.144721 0 3.90785 0 0 0.149492 0.131429 0 3.880445 0
63
+ C C15 1 0.00002643 0.49465506 0.14257119 1 0 0.191208 0 3.628748 0 0 0.137183 0 3.891147 0 0 0.145088 0 3.90786 0 0 0.149648 0.131788 0 3.880456 0
64
+ Br Br16 1 0.49999942 0.15866154 0.84898090 1 0 -0.466001 0 1.629819 0 0 -0.406251 0 2.124728 0 0 -0.417648 0 2.068774 0 0 -0.240573 -0.398722 0 2.163486 0
65
+ Br Br17 1 0.49998295 0.84131496 0.15100778 1 0 -0.466014 0 1.629784 0 0 -0.406264 0 2.124693 0 0 -0.417663 0 2.068744 0 0 -0.24059 -0.398725 0 2.163478 0
66
+ Br Br18 1 0.50001077 0.65870240 0.65098701 1 0 -0.466034 0 1.629581 0 0 -0.406295 0 2.124405 0 0 -0.417699 0 2.068476 0 0 -0.240605 -0.398745 0 2.163105 0
67
+ Br Br19 1 0.50000688 0.34134211 0.34900259 1 0 -0.466098 0 1.629719 0 0 -0.40637 0 2.124603 0 0 -0.417772 0 2.068665 0 0 -0.240634 -0.398826 0 2.163363 0
68
+ N N20 1 0.88904689 0.28063323 0.56802417 1 0 -0.053379 0 3.256343 0 0 -0.014043 0 3.574764 0 0 -0.011013 0 3.574293 0 0 -0.159971 -0.017023 0 3.576083 0
69
+ N N21 1 0.88903224 0.71937165 0.43198224 1 0 -0.053418 0 3.256532 0 0 -0.01406 0 3.574969 0 0 -0.011015 0 3.574501 0 0 -0.159917 -0.017046 0 3.576285 0
70
+ N N22 1 0.11094892 0.71937035 0.43198551 1 0 -0.053308 0 3.25635 0 0 -0.013953 0 3.57473 0 0 -0.010907 0 3.574258 0 0 -0.159913 -0.016939 0 3.576057 0
71
+ N N23 1 0.11096861 0.28064404 0.56802504 1 0 -0.053282 0 3.256536 0 0 -0.013957 0 3.574928 0 0 -0.010899 0 3.574446 0 0 -0.159914 -0.016958 0 3.576266 0
72
+ N N24 1 0.81494039 0.10838380 0.61437626 1 0 -0.229478 0 3.331316 0 0 -0.162667 0 3.642893 0 0 -0.173423 0 3.648424 0 0 -0.280334 -0.156253 0 3.639985 0
73
+ N N25 1 0.81490432 0.89160358 0.38561578 1 0 -0.229573 0 3.330642 0 0 -0.16284 0 3.642295 0 0 -0.173604 0 3.647827 0 0 -0.28043 -0.156419 0 3.639381 0
74
+ N N26 1 0.18506886 0.89159869 0.38562210 1 0 -0.229531 0 3.331145 0 0 -0.162743 0 3.642728 0 0 -0.173509 0 3.648263 0 0 -0.280269 -0.156321 0 3.639818 0
75
+ N N27 1 0.18510325 0.10841827 0.61437459 1 0 -0.229686 0 3.330233 0 0 -0.162818 0 3.641788 0 0 -0.173579 0 3.64731 0 0 -0.280275 -0.156398 0 3.638886 0
76
+ N N28 1 0.88904180 0.78061920 0.93197787 1 0 -0.053431 0 3.255767 0 0 -0.014086 0 3.574164 0 0 -0.011073 0 3.573703 0 0 -0.159885 -0.017042 0 3.575441 0
77
+ N N29 1 0.88904741 0.21937057 0.06802771 1 0 -0.053287 0 3.2565 0 0 -0.013923 0 3.574853 0 0 -0.010885 0 3.574386 0 0 -0.159821 -0.016896 0 3.576134 0
78
+ N N30 1 0.11095065 0.21936477 0.06802613 1 0 -0.053319 0 3.257084 0 0 -0.013986 0 3.575392 0 0 -0.010937 0 3.574904 0 0 -0.15984 -0.016966 0 3.576718 0
79
+ N N31 1 0.11097192 0.78063758 0.93197633 1 0 -0.053296 0 3.25665 0 0 -0.013918 0 3.575022 0 0 -0.010852 0 3.574534 0 0 -0.159853 -0.016911 0 3.576354 0
80
+ N N32 1 0.81492572 0.60838044 0.88562092 1 0 -0.229262 0 3.331588 0 0 -0.162474 0 3.64314 0 0 -0.173223 0 3.648674 0 0 -0.280359 -0.156067 0 3.640228 0
81
+ N N33 1 0.81488707 0.39160227 0.11439287 1 0 -0.229591 0 3.330616 0 0 -0.162786 0 3.642238 0 0 -0.173542 0 3.647762 0 0 -0.280436 -0.156369 0 3.639328 0
82
+ N N34 1 0.18507177 0.39157027 0.11438383 1 0 -0.229772 0 3.331624 0 0 -0.16283 0 3.643043 0 0 -0.173593 0 3.648569 0 0 -0.280436 -0.156409 0 3.640129 0
83
+ N N35 1 0.18510370 0.60845111 0.88563060 1 0 -0.229382 0 3.330835 0 0 -0.16262 0 3.642398 0 0 -0.173383 0 3.647929 0 0 -0.280239 -0.156199 0 3.639487 0
qmof_database/relaxed_structures/qmof-008e52d.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Dy2H20C12O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.33656724
5
+ _cell_length_b 11.36941753
6
+ _cell_length_c 11.36942773
7
+ _cell_angle_alpha 92.00916030
8
+ _cell_angle_beta 107.60797403
9
+ _cell_angle_gamma 107.60789559
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Dy2H20C12O13
12
+ _chemical_formula_sum 'Dy4 H40 C24 O26'
13
+ _cell_volume 969.45911373
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
+ Dy Dy0 1 0.93207368 0.84580723 0.56059739 1 0 2.298834 0 1.601351 0 0 2.151607 0 2.062436 0 0 2.275712 0 1.877992 0 0 1.530566 2.115093 0 2.092684 0
49
+ Dy Dy1 1 0.43207169 0.56059737 0.84580815 1 0 2.29884 0 1.601346 0 0 2.151604 0 2.062455 0 0 2.275722 0 1.877984 0 0 1.53058 2.115091 0 2.092691 0
50
+ Dy Dy2 1 0.69566846 0.71314763 0.19685590 1 0 2.252936 0 1.680795 0 0 2.10998 0 2.149615 0 0 2.160902 0 2.108591 0 0 1.548595 2.071777 0 2.18352 0
51
+ Dy Dy3 1 0.19567025 0.19685476 0.71314842 1 0 2.252947 0 1.680763 0 0 2.110007 0 2.149556 0 0 2.160908 0 2.108561 0 0 1.548604 2.071801 0 2.18344 0
52
+ H H4 1 0.00429959 0.43506753 0.38008471 1 0 0.137672 0 0.932201 0 0 0.156221 0 0.989574 0 0 0.158725 0 0.988292 0 0 0.099284 0.154388 0 0.990544 0
53
+ H H5 1 0.50430169 0.38008504 0.43506948 1 0 0.137657 0 0.932222 0 0 0.15621 0 0.989592 0 0 0.158713 0 0.98831 0 0 0.099285 0.154377 0 0.990566 0
54
+ H H6 1 0.91284570 0.47325335 0.49333117 1 0 0.150028 0 0.930908 0 0 0.170578 0 0.987746 0 0 0.173212 0 0.986646 0 0 0.109202 0.168727 0 0.988428 0
55
+ H H7 1 0.41284474 0.49332989 0.47325405 1 0 0.150033 0 0.930901 0 0 0.170595 0 0.987725 0 0 0.173228 0 0.986626 0 0 0.109211 0.168742 0 0.988412 0
56
+ H H8 1 0.12528125 0.56797681 0.49824319 1 0 0.154902 0 0.944966 0 0 0.172915 0 1.006642 0 0 0.176281 0 1.00478 0 0 0.109951 0.170557 0 1.007915 0
57
+ H H9 1 0.62528001 0.49824317 0.56797907 1 0 0.154897 0 0.944916 0 0 0.172908 0 1.006609 0 0 0.176274 0 1.004748 0 0 0.109957 0.170552 0 1.00788 0
58
+ H H10 1 0.29255416 0.12134168 0.36821533 1 0 0.149432 0 0.962038 0 0 0.163391 0 1.026699 0 0 0.167244 0 1.023993 0 0 0.096171 0.160646 0 1.028525 0
59
+ H H11 1 0.79255788 0.36821575 0.12134260 1 0 0.149418 0 0.962035 0 0 0.163377 0 1.0267 0 0 0.16723 0 1.023993 0 0 0.096156 0.160632 0 1.028525 0
60
+ H H12 1 0.13349193 0.11047406 0.21745081 1 0 0.136401 0 0.935596 0 0 0.158114 0 0.990278 0 0 0.160058 0 0.990024 0 0 0.102461 0.156731 0 0.990438 0
61
+ H H13 1 0.63349550 0.21745143 0.11047646 1 0 0.136415 0 0.935598 0 0 0.158142 0 0.990259 0 0 0.160086 0 0.990005 0 0 0.102488 0.156758 0 0.990424 0
62
+ H H14 1 0.27624962 0.02060051 0.23552687 1 0 0.127721 0 0.953598 0 0 0.146384 0 1.015732 0 0 0.148572 0 1.01488 0 0 0.096917 0.144816 0 1.016354 0
63
+ H H15 1 0.77625219 0.23552745 0.02060191 1 0 0.127755 0 0.953563 0 0 0.146422 0 1.015694 0 0 0.14861 0 1.014843 0 0 0.096923 0.144854 0 1.016312 0
64
+ H H16 1 0.29508723 0.65521298 0.33786933 1 0 0.152599 0 0.928294 0 0 0.174081 0 0.983431 0 0 0.176238 0 0.983013 0 0 0.112157 0.172573 0 0.983588 0
65
+ H H17 1 0.79508814 0.33786952 0.65521335 1 0 0.152613 0 0.928296 0 0 0.174094 0 0.983431 0 0 0.176251 0 0.983013 0 0 0.112152 0.172585 0 0.98359 0
66
+ H H18 1 0.33633574 0.79833107 0.27507560 1 0 0.145597 0 0.935775 0 0 0.163854 0 0.994626 0 0 0.166366 0 0.993582 0 0 0.106604 0.162094 0 0.995156 0
67
+ H H19 1 0.83633563 0.27507522 0.79833229 1 0 0.145601 0 0.935761 0 0 0.163852 0 0.994618 0 0 0.166363 0 0.993575 0 0 0.1066 0.162092 0 0.995146 0
68
+ H H20 1 0.30124377 0.79027344 0.42439205 1 0 0.160548 0 0.940034 0 0 0.178115 0 0.997437 0 0 0.181007 0 0.996688 0 0 0.10925 0.176096 0 0.997817 0
69
+ H H21 1 0.80124620 0.42439342 0.79027397 1 0 0.160537 0 0.94004 0 0 0.178102 0 0.997444 0 0 0.180992 0 0.996698 0 0 0.109234 0.176079 0 0.997825 0
70
+ H H22 1 0.57671231 0.93307929 0.68419459 1 0 0.156165 0 0.949944 0 0 0.172201 0 1.010198 0 0 0.175137 0 1.009141 0 0 0.108708 0.170147 0 1.01079 0
71
+ H H23 1 0.07670698 0.68419685 0.93307785 1 0 0.156193 0 0.949939 0 0 0.172244 0 1.010186 0 0 0.175177 0 1.009133 0 0 0.108718 0.170191 0 1.010776 0
72
+ H H24 1 0.56579693 0.06728852 0.76827179 1 0 0.148634 0 0.942212 0 0 0.166835 0 1.002698 0 0 0.16928 0 1.001962 0 0 0.108863 0.165112 0 1.003066 0
73
+ H H25 1 0.06579127 0.76827407 0.06728794 1 0 0.148625 0 0.942242 0 0 0.166876 0 1.002682 0 0 0.169321 0 1.001944 0 0 0.108882 0.16515 0 1.003055 0
74
+ H H26 1 0.51742438 0.05518255 0.60543732 1 0 0.155017 0 0.916869 0 0 0.176593 0 0.971575 0 0 0.179085 0 0.970454 0 0 0.113394 0.174867 0 0.972183 0
75
+ H H27 1 0.01742144 0.60543981 0.05518100 1 0 0.155035 0 0.916746 0 0 0.176614 0 0.971482 0 0 0.179106 0 0.97036 0 0 0.113398 0.174888 0 0.972086 0
76
+ H H28 1 0.73107690 0.04801560 0.31592916 1 0 0.165044 0 0.922756 0 0 0.183386 0 0.979374 0 0 0.186875 0 0.977263 0 0 0.1157 0.180944 0 0.980785 0
77
+ H H29 1 0.23107526 0.31592813 0.04801591 1 0 0.165036 0 0.922739 0 0 0.183379 0 0.979358 0 0 0.186869 0 0.977247 0 0 0.115703 0.180941 0 0.980764 0
78
+ H H30 1 0.72704672 0.20402639 0.34498989 1 0 0.135081 0 0.9399 0 0 0.154901 0 0.996572 0 0 0.156873 0 0.996098 0 0 0.100567 0.153457 0 0.996965 0
79
+ H H31 1 0.22704549 0.34498966 0.20402796 1 0 0.135065 0 0.939916 0 0 0.154883 0 0.99659 0 0 0.156856 0 0.996116 0 0 0.100557 0.15344 0 0.996982 0
80
+ H H32 1 0.60047367 0.07614972 0.40241610 1 0 0.140231 0 0.934551 0 0 0.162579 0 0.989866 0 0 0.164468 0 0.989665 0 0 0.106056 0.161264 0 0.989929 0
81
+ H H33 1 0.10047244 0.40241546 0.07614983 1 0 0.140257 0 0.934556 0 0 0.162599 0 0.989878 0 0 0.164488 0 0.989679 0 0 0.10606 0.161282 0 0.989939 0
82
+ H H34 1 0.72908652 0.89267537 0.90411582 1 0 0.145276 0 0.954995 0 0 0.161439 0 1.01596 0 0 0.164286 0 1.015373 0 0 0.10353 0.159362 0 1.01649 0
83
+ H H35 1 0.22908725 0.90411934 0.89267371 1 0 0.145281 0 0.954987 0 0 0.161435 0 1.015967 0 0 0.164283 0 1.015378 0 0 0.103534 0.159358 0 1.016503 0
84
+ H H36 1 0.83222210 0.05609505 0.96360349 1 0 0.1228 0 0.951177 0 0 0.141206 0 1.012949 0 0 0.143445 0 1.011888 0 0 0.092572 0.139586 0 1.013694 0
85
+ H H37 1 0.33222572 0.96360792 0.05609455 1 0 0.1228 0 0.951234 0 0 0.141198 0 1.013015 0 0 0.143436 0 1.011953 0 0 0.092574 0.139581 0 1.013762 0
86
+ H H38 1 0.94332611 0.94862381 0.01770211 1 0 0.145908 0 0.950729 0 0 0.164539 0 1.011588 0 0 0.167249 0 1.010732 0 0 0.103362 0.162619 0 1.012087 0
87
+ H H39 1 0.44333081 0.01770433 0.94862435 1 0 0.145912 0 0.950742 0 0 0.164572 0 1.011576 0 0 0.167283 0 1.01072 0 0 0.103369 0.162649 0 1.012075 0
88
+ H H40 1 0.99548563 0.62471486 0.69350898 1 0 0.449995 0 0.844054 0 0 0.422121 0 0.901274 0 0 0.433311 0 0.885147 0 0 0.305855 0.414496 0 0.912306 0
89
+ H H41 1 0.49548513 0.69350739 0.62471538 1 0 0.45 0 0.84406 0 0 0.422129 0 0.901273 0 0 0.433318 0 0.885148 0 0 0.305864 0.414501 0 0.912309 0
90
+ H H42 1 0.84232664 0.65934181 0.72344511 1 0 0.442932 0 0.85779 0 0 0.413774 0 0.918401 0 0 0.424799 0 0.902491 0 0 0.302449 0.406121 0 0.929529 0
91
+ H H43 1 0.34232795 0.72344564 0.65934127 1 0 0.442926 0 0.857781 0 0 0.41377 0 0.918391 0 0 0.424794 0 0.902482 0 0 0.30246 0.406118 0 0.929518 0
92
+ C C44 1 0.90797421 0.59101618 0.35193355 1 0 0.789727 0 3.80976 0 0 0.753585 0 4.099194 0 0 0.78834 0 4.089685 0 0 0.214357 0.73035 0 4.10524 0
93
+ C C45 1 0.40797329 0.35193169 0.59101737 1 0 0.789667 0 3.809737 0 0 0.753482 0 4.099256 0 0 0.788233 0 4.089754 0 0 0.214335 0.730248 0 4.105293 0
94
+ C C46 1 0.99313494 0.51174810 0.43437997 1 0 -0.449585 0 3.624772 0 0 -0.524922 0 3.855294 0 0 -0.531864 0 3.855641 0 0 -0.237772 -0.519922 0 3.854604 0
95
+ C C47 1 0.49313441 0.43437956 0.51174879 1 0 -0.449563 0 3.62464 0 0 -0.524893 0 3.855175 0 0 -0.531834 0 3.855524 0 0 -0.237797 -0.519895 0 3.854494 0
96
+ C C48 1 0.06452984 0.95287019 0.31192604 1 0 0.812448 0 3.799549 0 0 0.780687 0 4.084359 0 0 0.815284 0 4.074782 0 0 0.234999 0.757464 0 4.090837 0
97
+ C C49 1 0.56453202 0.31192661 0.95287202 1 0 0.812524 0 3.799487 0 0 0.780769 0 4.084281 0 0 0.815366 0 4.074702 0 0 0.235019 0.757539 0 4.090769 0
98
+ C C50 1 0.20209212 0.05857474 0.28306065 1 0 -0.465424 0 3.642746 0 0 -0.539298 0 3.867279 0 0 -0.546389 0 3.868227 0 0 -0.245193 -0.534173 0 3.86615 0
99
+ C C51 1 0.70209438 0.28306134 0.05857627 1 0 -0.465484 0 3.642715 0 0 -0.539373 0 3.867236 0 0 -0.546466 0 3.868184 0 0 -0.245218 -0.534246 0 3.86611 0
100
+ C C52 1 0.55555724 0.78260573 0.42441957 1 0 0.793048 0 3.794376 0 0 0.748397 0 4.092575 0 0 0.782416 0 4.088322 0 0 0.226636 0.724592 0 4.099501 0
101
+ C C53 1 0.05555930 0.42441953 0.78260632 1 0 0.793028 0 3.794512 0 0 0.748397 0 4.092684 0 0 0.782415 0 4.08843 0 0 0.226605 0.724593 0 4.099607 0
102
+ C C54 1 0.35990165 0.75669817 0.36140093 1 0 -0.464127 0 3.606591 0 0 -0.538768 0 3.836161 0 0 -0.54571 0 3.837041 0 0 -0.2359 -0.53337 0 3.834667 0
103
+ C C55 1 0.85990165 0.36140183 0.75669943 1 0 -0.464136 0 3.60657 0 0 -0.53877 0 3.836113 0 0 -0.545713 0 3.836997 0 0 -0.235874 -0.533373 0 3.834621 0
104
+ C C56 1 0.31255662 0.93882795 0.66028858 1 0 0.813399 0 3.771865 0 0 0.772725 0 4.059898 0 0 0.807116 0 4.054471 0 0 0.230839 0.748555 0 4.067466 0
105
+ C C57 1 0.81255080 0.66029038 0.93882693 1 0 0.813417 0 3.772015 0 0 0.772901 0 4.059802 0 0 0.807267 0 4.054417 0 0 0.230921 0.748727 0 4.067367 0
106
+ C C58 1 0.50673975 0.00053073 0.68242665 1 0 -0.4601 0 3.597654 0 0 -0.535852 0 3.824311 0 0 -0.542833 0 3.825022 0 0 -0.23269 -0.530414 0 3.822969 0
107
+ C C59 1 0.00673555 0.68243062 0.00052964 1 0 -0.460147 0 3.597599 0 0 -0.536006 0 3.824218 0 0 -0.542982 0 3.824944 0 0 -0.232759 -0.53056 0 3.822876 0
108
+ C C60 1 0.87984270 0.14066178 0.50243394 1 0 0.788209 0 3.810419 0 0 0.754881 0 4.096827 0 0 0.789951 0 4.08676 0 0 0.219329 0.731463 0 4.103206 0
109
+ C C61 1 0.37984023 0.50243346 0.14066279 1 0 0.788236 0 3.81056 0 0 0.754859 0 4.097027 0 0 0.789929 0 4.086961 0 0 0.219307 0.731437 0 4.103414 0
110
+ C C62 1 0.72615166 0.11705791 0.38361638 1 0 -0.450547 0 3.624965 0 0 -0.525322 0 3.849208 0 0 -0.53221 0 3.850367 0 0 -0.235539 -0.52045 0 3.848052 0
111
+ C C63 1 0.22615011 0.38361625 0.11705902 1 0 -0.450551 0 3.624962 0 0 -0.525305 0 3.849224 0 0 -0.532194 0 3.850383 0 0 -0.235531 -0.520432 0 3.848063 0
112
+ C C64 1 0.93953429 0.99032740 0.83436167 1 0 0.809287 0 3.805893 0 0 0.777016 0 4.090872 0 0 0.811417 0 4.081655 0 0 0.230844 0.753841 0 4.097319 0
113
+ C C65 1 0.43953477 0.83436207 0.99032762 1 0 0.809307 0 3.806082 0 0 0.777029 0 4.091078 0 0 0.811429 0 4.081862 0 0 0.230852 0.753855 0 4.097516 0
114
+ C C66 1 0.85416817 0.97082296 0.93486583 1 0 -0.458217 0 3.630429 0 0 -0.53286 0 3.857843 0 0 -0.540313 0 3.859681 0 0 -0.244959 -0.527314 0 3.855856 0
115
+ C C67 1 0.35417121 0.93486866 0.97082318 1 0 -0.45825 0 3.630503 0 0 -0.532915 0 3.857952 0 0 -0.540366 0 3.859788 0 0 -0.244977 -0.527368 0 3.855971 0
116
+ O O68 1 0.85836635 0.56743215 0.23384777 1 0 -0.701669 0 1.914259 0 0 -0.65571 0 2.144984 0 0 -0.680125 0 2.13569 0 0 -0.372294 -0.638371 0 2.150254 0
117
+ O O69 1 0.35836949 0.23384739 0.56743341 1 0 -0.701603 0 1.914341 0 0 -0.655632 0 2.145094 0 0 -0.680045 0 2.135804 0 0 -0.372274 -0.638297 0 2.150357 0
118
+ O O70 1 0.87966531 0.68403081 0.40079647 1 0 -0.856866 0 2.121979 0 0 -0.799117 0 2.383201 0 0 -0.836587 0 2.370743 0 0 -0.449574 -0.779884 0 2.389247 0
119
+ O O71 1 0.37966533 0.40079567 0.68403161 1 0 -0.856858 0 2.121949 0 0 -0.79909 0 2.38319 0 0 -0.836558 0 2.37073 0 0 -0.449568 -0.779854 0 2.389225 0
120
+ O O72 1 0.94973458 0.87264246 0.21988740 1 0 -0.772013 0 1.997945 0 0 -0.722233 0 2.250965 0 0 -0.748144 0 2.239517 0 0 -0.42407 -0.703742 0 2.258019 0
121
+ O O73 1 0.44973659 0.21988743 0.87264389 1 0 -0.77204 0 1.997891 0 0 -0.722261 0 2.250905 0 0 -0.748171 0 2.239459 0 0 -0.424075 -0.703772 0 2.25796 0
122
+ O O74 1 0.06879502 0.94944098 0.42374071 1 0 -0.743404 0 2.064255 0 0 -0.69505 0 2.312803 0 0 -0.730165 0 2.300829 0 0 -0.384459 -0.677112 0 2.317891 0
123
+ O O75 1 0.56879414 0.42374032 0.94944244 1 0 -0.743417 0 2.06425 0 0 -0.695071 0 2.312821 0 0 -0.730189 0 2.300845 0 0 -0.384464 -0.677133 0 2.317911 0
124
+ O O76 1 0.66606669 0.82299435 0.36523817 1 0 -0.822742 0 2.105058 0 0 -0.768468 0 2.370272 0 0 -0.801849 0 2.360598 0 0 -0.426505 -0.749865 0 2.377191 0
125
+ O O77 1 0.16606597 0.36523974 0.82299381 1 0 -0.822791 0 2.105173 0 0 -0.768504 0 2.370318 0 0 -0.801881 0 2.36064 0 0 -0.426498 -0.749907 0 2.377239 0
126
+ O O78 1 0.61697252 0.76622741 0.53741741 1 0 -0.69543 0 1.998007 0 0 -0.632567 0 2.227228 0 0 -0.666412 0 2.21672 0 0 -0.350136 -0.614509 0 2.233426 0
127
+ O O79 1 0.11697282 0.53741752 0.76622690 1 0 -0.695377 0 1.9981 0 0 -0.632538 0 2.227347 0 0 -0.666386 0 2.216838 0 0 -0.350119 -0.614485 0 2.233543 0
128
+ O O80 1 0.23221820 0.82414804 0.61640696 1 0 -0.695573 0 1.988172 0 0 -0.635283 0 2.213204 0 0 -0.668435 0 2.202804 0 0 -0.343081 -0.61748 0 2.219649 0
129
+ O O81 1 0.73221338 0.61640927 0.82414841 1 0 -0.695624 0 1.988133 0 0 -0.635415 0 2.213164 0 0 -0.668534 0 2.202719 0 0 -0.343141 -0.61761 0 2.219609 0
130
+ O O82 1 0.21919516 0.00361498 0.68076891 1 0 -0.843027 0 2.186383 0 0 -0.787985 0 2.459882 0 0 -0.822477 0 2.448777 0 0 -0.459692 -0.7688 0 2.467352 0
131
+ O O83 1 0.71919044 0.68076960 0.00361592 1 0 -0.842977 0 2.18649 0 0 -0.787979 0 2.459909 0 0 -0.822473 0 2.448821 0 0 -0.459683 -0.768809 0 2.467421 0
132
+ O O84 1 0.90448992 0.04941053 0.56125756 1 0 -0.834546 0 2.096264 0 0 -0.779153 0 2.352101 0 0 -0.81593 0 2.340254 0 0 -0.428426 -0.760051 0 2.357545 0
133
+ O O85 1 0.40448977 0.56125722 0.04941241 1 0 -0.834563 0 2.096387 0 0 -0.779161 0 2.352259 0 0 -0.815941 0 2.34041 0 0 -0.428431 -0.760057 0 2.357716 0
134
+ O O86 1 0.98561436 0.25086120 0.54671151 1 0 -0.708333 0 1.924771 0 0 -0.658846 0 2.151649 0 0 -0.684363 0 2.143555 0 0 -0.377413 -0.640674 0 2.156036 0
135
+ O O87 1 0.48561334 0.54670969 0.25086181 1 0 -0.708343 0 1.924796 0 0 -0.658834 0 2.151701 0 0 -0.684355 0 2.143608 0 0 -0.377378 -0.640659 0 2.156092 0
136
+ O O88 1 0.90656748 0.89726719 0.75514766 1 0 -0.747256 0 2.011303 0 0 -0.700066 0 2.265649 0 0 -0.734746 0 2.251638 0 0 -0.39506 -0.68272 0 2.272583 0
137
+ O O89 1 0.40656671 0.75514835 0.89726855 1 0 -0.747254 0 2.011431 0 0 -0.700046 0 2.265756 0 0 -0.734727 0 2.251747 0 0 -0.395057 -0.682697 0 2.272684 0
138
+ O O90 1 0.04276777 0.10025060 0.83664989 1 0 -0.770613 0 1.986078 0 0 -0.722023 0 2.234625 0 0 -0.746991 0 2.222607 0 0 -0.431624 -0.704157 0 2.242106 0
139
+ O O91 1 0.54276733 0.83665094 0.10025042 1 0 -0.770611 0 1.986121 0 0 -0.722008 0 2.234671 0 0 -0.746979 0 2.222653 0 0 -0.431615 -0.704142 0 2.242154 0
140
+ O O92 1 0.90834422 0.66937468 0.66241271 1 0 -0.940416 0 1.869705 0 0 -0.898613 0 2.077776 0 0 -0.928127 0 2.039035 0 0 -0.664853 -0.884745 0 2.10033 0
141
+ O O93 1 0.40834370 0.66241243 0.66937373 1 0 -0.940417 0 1.869678 0 0 -0.898617 0 2.077753 0 0 -0.928131 0 2.039015 0 0 -0.66487 -0.884748 0 2.100307 0
qmof_database/relaxed_structures/qmof-00e611b.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ag2H11C12N5O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.30387432
5
+ _cell_length_b 7.78491754
6
+ _cell_length_c 13.58067224
7
+ _cell_angle_alpha 89.42855933
8
+ _cell_angle_beta 97.04952598
9
+ _cell_angle_gamma 58.65780272
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ag2H11C12N5O7
12
+ _chemical_formula_sum 'Ag4 H22 C24 N10 O14'
13
+ _cell_volume 741.31736074
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 0.04718149 0.86069153 0.23060390 1 0 0.550806 0 1.349505 0 0 0.402428 0 1.789184 0 0 0.434861 0 1.737865 0 0 0.484805 0.379984 0 1.825089 0
49
+ Ag Ag1 1 0.95282324 0.13930475 0.76938709 1 0 0.550826 0 1.349499 0 0 0.402475 0 1.789116 0 0 0.43491 0 1.737794 0 0 0.484812 0.380035 0 1.825012 0
50
+ Ag Ag2 1 0.68870589 0.21526424 0.31783906 1 0 0.54271 0 1.376484 0 0 0.397897 0 1.822723 0 0 0.430495 0 1.771184 0 0 0.472081 0.37571 0 1.858405 0
51
+ Ag Ag3 1 0.31128256 0.78474567 0.68215954 1 0 0.542639 0 1.376508 0 0 0.397813 0 1.82274 0 0 0.430413 0 1.771201 0 0 0.47208 0.375631 0 1.858412 0
52
+ H H4 1 0.31505672 0.47883192 0.19082269 1 0 0.120774 0 0.967853 0 0 0.134747 0 1.050797 0 0 0.137592 0 1.046718 0 0 0.091585 0.132513 0 1.053828 0
53
+ H H5 1 0.68494250 0.52116316 0.80916820 1 0 0.120761 0 0.967858 0 0 0.134724 0 1.050806 0 0 0.137568 0 1.046727 0 0 0.091569 0.132497 0 1.053823 0
54
+ H H6 1 0.19422826 0.42096655 0.09205285 1 0 0.138993 0 0.94479 0 0 0.158225 0 1.001212 0 0 0.160086 0 1.001183 0 0 0.099441 0.15676 0 1.001341 0
55
+ H H7 1 0.80578242 0.57902528 0.90794079 1 0 0.138989 0 0.944799 0 0 0.158238 0 1.001196 0 0 0.160102 0 1.001158 0 0 0.09944 0.156758 0 1.001333 0
56
+ H H8 1 0.44814299 0.30322423 0.10838533 1 0 0.145775 0 0.94729 0 0 0.164558 0 1.01163 0 0 0.16647 0 1.010425 0 0 0.10487 0.162939 0 1.01267 0
57
+ H H9 1 0.55185868 0.69677723 0.89161046 1 0 0.145768 0 0.947171 0 0 0.16455 0 1.011535 0 0 0.166465 0 1.010314 0 0 0.10485 0.162931 0 1.012574 0
58
+ H H10 1 0.10720199 0.17784865 0.13756332 1 0 0.111788 0 0.966533 0 0 0.109368 0 1.04487 0 0 0.113574 0 1.041429 0 0 0.120008 0.106114 0 1.047678 0
59
+ H H11 1 0.89280678 0.82214154 0.86242813 1 0 0.111802 0 0.966537 0 0 0.109264 0 1.045 0 0 0.113464 0 1.041571 0 0 0.119927 0.106015 0 1.047788 0
60
+ H H12 1 0.62769758 0.90182650 0.41638672 1 0 0.133878 0 0.984898 0 0 0.135947 0 1.053988 0 0 0.140743 0 1.049282 0 0 0.129171 0.132299 0 1.057666 0
61
+ H H13 1 0.37230099 0.09818005 0.58361313 1 0 0.13389 0 0.984978 0 0 0.135974 0 1.054051 0 0 0.140769 0 1.049344 0 0 0.12919 0.132333 0 1.057717 0
62
+ H H14 1 0.09680741 0.54564275 0.38578724 1 0 0.114218 0 0.93882 0 0 0.123068 0 0.998898 0 0 0.126291 0 0.995858 0 0 0.126823 0.120643 0 1.001279 0
63
+ H H15 1 0.90318870 0.45436030 0.61421937 1 0 0.114169 0 0.938843 0 0 0.123017 0 0.998945 0 0 0.12624 0 0.995905 0 0 0.126821 0.120596 0 1.001325 0
64
+ H H16 1 0.60610434 0.56283968 0.14314963 1 0 0.116208 0 0.952261 0 0 0.124791 0 1.012982 0 0 0.127541 0 1.011226 0 0 0.123222 0.122701 0 1.01442 0
65
+ H H17 1 0.39390254 0.43715876 0.85684796 1 0 0.116157 0 0.952297 0 0 0.124797 0 1.01293 0 0 0.127547 0 1.011175 0 0 0.123212 0.122709 0 1.014365 0
66
+ H H18 1 0.69149066 0.97692388 0.10945039 1 0 0.123228 0 0.997262 0 0 0.139037 0 1.071696 0 0 0.141241 0 1.069795 0 0 0.092581 0.13726 0 1.073181 0
67
+ H H19 1 0.30852205 0.02306656 0.89054487 1 0 0.123326 0 0.997247 0 0 0.139131 0 1.071679 0 0 0.141341 0 1.06976 0 0 0.092611 0.137352 0 1.073167 0
68
+ H H20 1 0.56729932 0.85689383 0.05752242 1 0 0.136472 0 0.965895 0 0 0.158657 0 1.022438 0 0 0.160153 0 1.022774 0 0 0.097982 0.157462 0 1.022313 0
69
+ H H21 1 0.43271360 0.14309704 0.94247653 1 0 0.136526 0 0.96588 0 0 0.158708 0 1.02242 0 0 0.160208 0 1.022747 0 0 0.097996 0.157511 0 1.022294 0
70
+ H H22 1 0.80435146 0.77441366 0.03717935 1 0 0.144141 0 0.950431 0 0 0.170332 0 1.003435 0 0 0.171264 0 1.003413 0 0 0.103535 0.16952 0 1.003563 0
71
+ H H23 1 0.19565906 0.22557421 0.96281821 1 0 0.144242 0 0.95036 0 0 0.170432 0 1.003368 0 0 0.171361 0 1.003351 0 0 0.103564 0.169618 0 1.003497 0
72
+ H H24 1 0.56386851 0.57735033 0.53811230 1 0 0.398133 0 0.882583 0 0 0.366843 0 0.960655 0 0 0.379736 0 0.947028 0 0 0.3095 0.35771 0 0.970346 0
73
+ H H25 1 0.43612983 0.42265538 0.46189276 1 0 0.398089 0 0.88262 0 0 0.366769 0 0.960729 0 0 0.379664 0 0.947101 0 0 0.309477 0.357635 0 0.970419 0
74
+ C C26 1 0.32322513 0.35674073 0.14712635 1 0 -0.399615 0 3.707858 0 0 -0.484362 0 3.944731 0 0 -0.488815 0 3.953103 0 0 -0.24399 -0.480658 0 3.939094 0
75
+ C C27 1 0.67677802 0.64326151 0.85286426 1 0 -0.399686 0 3.707697 0 0 -0.484443 0 3.944574 0 0 -0.488903 0 3.952987 0 0 -0.243967 -0.480719 0 3.938932 0
76
+ C C28 1 0.34648345 0.19145340 0.21438250 1 0 0.297829 0 3.662167 0 0 0.304652 0 3.8991 0 0 0.312362 0 3.919949 0 0 0.141121 0.299048 0 3.885407 0
77
+ C C29 1 0.65352094 0.80855208 0.78561094 1 0 0.297919 0 3.66234 0 0 0.304726 0 3.899211 0 0 0.312424 0 3.920068 0 0 0.141078 0.299116 0 3.885524 0
78
+ C C30 1 0.22317183 0.11781125 0.20037132 1 0 0.038354 0 3.575852 0 0 0.003849 0 3.825877 0 0 0.003486 0 3.843662 0 0 0.059064 0.003508 0 3.814936 0
79
+ C C31 1 0.77683244 0.88217684 0.79962528 1 0 0.038289 0 3.576263 0 0 0.003939 0 3.826194 0 0 0.003584 0 3.843976 0 0 0.059193 0.003602 0 3.815246 0
80
+ C C32 1 0.38527926 0.89449919 0.33966971 1 0 0.047389 0 3.691151 0 0 0.050693 0 3.932278 0 0 0.045652 0 3.953095 0 0 0.121894 0.053364 0 3.919057 0
81
+ C C33 1 0.61472354 0.10549141 0.66033484 1 0 0.047355 0 3.691346 0 0 0.050809 0 3.932252 0 0 0.045769 0 3.953071 0 0 0.121921 0.053479 0 3.919024 0
82
+ C C34 1 0.50917926 0.96578077 0.35467569 1 0 0.103601 0 3.593254 0 0 0.058655 0 3.845638 0 0 0.065514 0 3.860777 0 0 0.06669 0.053863 0 3.836127 0
83
+ C C35 1 0.49082068 0.03421939 0.64532085 1 0 0.103551 0 3.593359 0 0 0.058549 0 3.84569 0 0 0.065407 0 3.860826 0 0 0.066651 0.053744 0 3.836181 0
84
+ C C36 1 0.42279192 0.72108453 0.40747165 1 0 0.670269 0 3.76032 0 0 0.61069 0 4.059629 0 0 0.646253 0 4.049414 0 0 0.252805 0.58631 0 4.066607 0
85
+ C C37 1 0.57720762 0.27891774 0.59252994 1 0 0.670321 0 3.76012 0 0 0.610705 0 4.059421 0 0 0.646272 0 4.049204 0 0 0.252874 0.586338 0 4.06637 0
86
+ C C38 1 0.98634395 0.55075976 0.33165300 1 0 0.097421 0 3.635607 0 0 0.05975 0 3.882087 0 0 0.066456 0 3.897457 0 0 0.05908 0.055055 0 3.872216 0
87
+ C C39 1 0.01365463 0.44923987 0.66835092 1 0 0.097496 0 3.635685 0 0 0.05978 0 3.882153 0 0 0.066489 0 3.897519 0 0 0.059117 0.05507 0 3.872289 0
88
+ C C40 1 0.91611384 0.42557584 0.34730149 1 0 0.051887 0 3.711287 0 0 0.052071 0 3.956468 0 0 0.050415 0 3.974815 0 0 0.109289 0.052526 0 3.944618 0
89
+ C C41 1 0.08387635 0.57442845 0.65270043 1 0 0.051817 0 3.711306 0 0 0.052118 0 3.956398 0 0 0.050462 0 3.974745 0 0 0.109344 0.052572 0 3.944551 0
90
+ C C42 1 0.98525749 0.28309266 0.44126084 1 0 0.596605 0 4.008223 0 0 0.548022 0 4.306732 0 0 0.581077 0 4.302113 0 0 0.186201 0.525669 0 4.308468 0
91
+ C C43 1 0.01472502 0.71692466 0.55874750 1 0 0.596737 0 4.007964 0 0 0.548012 0 4.306662 0 0 0.581065 0 4.302051 0 0 0.186206 0.52567 0 4.308384 0
92
+ C C44 1 0.71568450 0.55954474 0.19755933 1 0 0.028323 0 3.624051 0 0 -0.005078 0 3.871169 0 0 -0.005129 0 3.890448 0 0 0.048593 -0.005437 0 3.858597 0
93
+ C C45 1 0.28431929 0.44045550 0.80243955 1 0 0.028369 0 3.623991 0 0 -0.005067 0 3.871093 0 0 -0.005117 0 3.890369 0 0 0.048598 -0.005424 0 3.858515 0
94
+ C C46 1 0.78179448 0.68896181 0.18175309 1 0 0.277611 0 3.696147 0 0 0.283358 0 3.939466 0 0 0.289608 0 3.961736 0 0 0.125448 0.278971 0 3.924417 0
95
+ C C47 1 0.21820992 0.31103675 0.81824442 1 0 0.2777 0 3.696121 0 0 0.28346 0 3.939419 0 0 0.289709 0 3.961692 0 0 0.125517 0.279069 0 3.924369 0
96
+ C C48 1 0.70453949 0.83324585 0.09167427 1 0 -0.40047 0 3.690765 0 0 -0.485723 0 3.917636 0 0 -0.489752 0 3.926798 0 0 -0.253003 -0.482466 0 3.911359 0
97
+ C C49 1 0.29547260 0.16674627 0.90832237 1 0 -0.400799 0 3.690938 0 0 -0.486034 0 3.917731 0 0 -0.490068 0 3.926909 0 0 -0.253108 -0.482772 0 3.911449 0
98
+ N N50 1 0.49115839 0.11074903 0.29168913 1 0 -0.291645 0 3.246975 0 0 -0.20946 0 3.5202 0 0 -0.227483 0 3.534236 0 0 -0.321792 -0.197532 0 3.511039 0
99
+ N N51 1 0.50884126 0.88924691 0.70830911 1 0 -0.291587 0 3.246766 0 0 -0.209414 0 3.520005 0 0 -0.227431 0 3.534044 0 0 -0.321781 -0.19748 0 3.510844 0
100
+ N N52 1 0.24297918 0.97004129 0.26177083 1 0 -0.224931 0 3.29575 0 0 -0.152573 0 3.569582 0 0 -0.163961 0 3.585167 0 0 -0.307099 -0.144876 0 3.559601 0
101
+ N N53 1 0.75702763 0.02995006 0.73822938 1 0 -0.224862 0 3.29599 0 0 -0.152571 0 3.569709 0 0 -0.163957 0 3.585289 0 0 -0.307088 -0.144877 0 3.559726 0
102
+ N N54 1 0.91896484 0.68188775 0.25025383 1 0 -0.317649 0 3.279107 0 0 -0.230531 0 3.548938 0 0 -0.249549 0 3.564746 0 0 -0.327121 -0.217545 0 3.538144 0
103
+ N N55 1 0.08103721 0.31811119 0.74974580 1 0 -0.317673 0 3.279078 0 0 -0.230588 0 3.548952 0 0 -0.249606 0 3.564756 0 0 -0.327176 -0.217591 0 3.538147 0
104
+ N N56 1 0.78074814 0.43196999 0.27952173 1 0 -0.261386 0 3.333724 0 0 -0.18804 0 3.602063 0 0 -0.200912 0 3.619339 0 0 -0.318525 -0.179041 0 3.590461 0
105
+ N N57 1 0.21924440 0.56803392 0.72047807 1 0 -0.261347 0 3.333653 0 0 -0.188008 0 3.601947 0 0 -0.200881 0 3.619224 0 0 -0.318535 -0.179006 0 3.590341 0
106
+ N N58 1 0.20117749 0.78466415 0.98761708 1 0 0.705912 0 4.140743 0 0 0.741189 0 4.427035 0 0 0.767647 0 4.433945 0 0 0.09571 0.736133 0 4.401056 0
107
+ N N59 1 0.79882056 0.21534426 0.01238560 1 0 0.705916 0 4.140779 0 0 0.741229 0 4.426961 0 0 0.767701 0 4.433861 0 0 0.095734 0.736118 0 4.401054 0
108
+ O O60 1 0.52328187 0.70466281 0.49322369 1 0 -0.503571 0 2.163504 0 0 -0.448561 0 2.392301 0 0 -0.471351 0 2.378054 0 0 -0.298621 -0.432984 0 2.402055 0
109
+ O O61 1 0.47671312 0.29533397 0.50677953 1 0 -0.503538 0 2.163474 0 0 -0.4485 0 2.392287 0 0 -0.471289 0 2.378039 0 0 -0.298627 -0.432926 0 2.402029 0
110
+ O O62 1 0.37255316 0.60123518 0.38071991 1 0 -0.568924 0 2.072811 0 0 -0.518715 0 2.326465 0 0 -0.542607 0 2.31368 0 0 -0.272414 -0.502522 0 2.335159 0
111
+ O O63 1 0.62744919 0.39876765 0.61928766 1 0 -0.568945 0 2.072637 0 0 -0.518779 0 2.326328 0 0 -0.542673 0 2.31354 0 0 -0.272455 -0.502589 0 2.335011 0
112
+ O O64 1 0.14470493 0.23776035 0.48780532 1 0 -0.610101 0 1.962674 0 0 -0.567887 0 2.20128 0 0 -0.595082 0 2.196494 0 0 -0.326004 -0.547787 0 2.203388 0
113
+ O O65 1 0.85526894 0.76224398 0.51220198 1 0 -0.610219 0 1.96238 0 0 -0.567956 0 2.201061 0 0 -0.595152 0 2.196269 0 0 -0.326072 -0.547865 0 2.20319 0
114
+ O O66 1 0.87376702 0.22802774 0.46348305 1 0 -0.612239 0 2.01172 0 0 -0.548925 0 2.269364 0 0 -0.578593 0 2.259229 0 0 -0.337102 -0.527335 0 2.275105 0
115
+ O O67 1 0.12619485 0.77199552 0.53651617 1 0 -0.6122 0 2.011658 0 0 -0.548864 0 2.269365 0 0 -0.578525 0 2.25923 0 0 -0.337077 -0.527279 0 2.275102 0
116
+ O O68 1 0.06901661 0.76986846 0.01669969 1 0 -0.490611 0 1.779347 0 0 -0.474868 0 2.003128 0 0 -0.490754 0 1.997366 0 0 -0.201665 -0.467567 0 2.001012 0
117
+ O O69 1 0.93098459 0.23015140 0.98331356 1 0 -0.490683 0 1.779333 0 0 -0.474977 0 2.003104 0 0 -0.490871 0 1.997344 0 0 -0.20174 -0.467664 0 2.001012 0
118
+ O O70 1 0.33292896 0.77366611 0.04981355 1 0 -0.476677 0 1.75573 0 0 -0.466025 0 1.968635 0 0 -0.479915 0 1.964024 0 0 -0.199416 -0.460087 0 1.965675 0
119
+ O O71 1 0.66708428 0.22633599 0.95018036 1 0 -0.476631 0 1.755803 0 0 -0.466015 0 1.96873 0 0 -0.479929 0 1.964158 0 0 -0.199407 -0.460061 0 1.96578 0
120
+ O O72 1 0.20076651 0.80949491 0.89446164 1 0 -0.534521 0 1.85678 0 0 -0.518045 0 2.116934 0 0 -0.534576 0 2.106233 0 0 -0.214761 -0.51021 0 2.118227 0
121
+ O O73 1 0.79922116 0.19050942 0.10553945 1 0 -0.53447 0 1.85669 0 0 -0.518036 0 2.116907 0 0 -0.53457 0 2.106205 0 0 -0.214733 -0.51016 0 2.118166 0
qmof_database/relaxed_structures/qmof-00f0897.cif ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH3C6INO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.07499427
5
+ _cell_length_b 8.99741817
6
+ _cell_length_c 11.92395280
7
+ _cell_angle_alpha 92.13220802
8
+ _cell_angle_beta 84.16426333
9
+ _cell_angle_gamma 91.92319186
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH3C6INO4
12
+ _chemical_formula_sum 'Zn2 H6 C12 I2 N2 O8'
13
+ _cell_volume 860.85120018
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 0.67235016 0.51872677 0.48884993 1 1.296355 0 0.662472 0.842532 0 2.395881 0
35
+ Zn Zn1 1 0.32766778 0.48130661 0.51112260 1 1.293835 0 0.662587 0.842579 0 2.396073 0
36
+ H H2 1 0.33368057 0.91103279 0.69880322 1 0.033665 0 0.092786 0.135084 0 0.982785 0
37
+ H H3 1 0.34079397 0.10234436 0.66181962 1 0.058801 0 0.088836 0.132351 0 1.021509 0
38
+ H H4 1 0.20134780 0.97308898 0.60228194 1 0.06026 0 0.086766 0.124478 0 1.013105 0
39
+ H H5 1 0.66616879 0.08906808 0.30121089 1 0.032125 0 0.092856 0.135181 0 0.982633 0
40
+ H H6 1 0.79851410 0.02694933 0.39771991 1 0.06202 0 0.086698 0.124477 0 1.013207 0
41
+ H H7 1 0.65905552 0.89775712 0.33812565 1 0.059565 0 0.08865 0.132017 0 1.02184 0
42
+ C C8 1 0.48245259 0.78676928 0.51576905 1 1.54636 0 0.218666 0.603536 0 4.120325 0
43
+ C C9 1 0.54320294 0.04964638 0.46617636 1 -0.072471 0 -0.011242 -0.000893 0 3.869192 0
44
+ C C10 1 0.32706408 0.98756227 0.62980525 1 -0.042205 0 -0.245466 -0.393622 0 4.000834 0
45
+ C C11 1 0.67277427 0.01251651 0.37019700 1 -0.042573 0 -0.245152 -0.393348 0 4.001163 0
46
+ C C12 1 0.51729231 0.21320886 0.48423070 1 1.542396 0 0.219113 0.604026 0 4.119694 0
47
+ C C13 1 0.51052952 0.49920797 0.27959463 1 1.712169 0 0.218381 0.661004 0 4.232487 0
48
+ C C14 1 0.48980235 0.50074492 0.72040671 1 1.714818 0 0.218159 0.660923 0 4.233195 0
49
+ C C15 1 0.50737776 0.49929442 0.15866222 1 0.141482 0 -0.015715 -0.140541 0 3.863946 0
50
+ C C16 1 0.49291923 0.50056479 0.84133145 1 0.139985 0 -0.015946 -0.141313 0 3.863309 0
51
+ C C17 1 0.50273564 0.49978332 0.05641713 1 -0.242783 0 -0.018589 0.017213 0 4.251769 0
52
+ C C18 1 0.49756467 0.50003130 0.94359246 1 -0.345547 0 -0.018463 0.017963 0 4.251055 0
53
+ C C19 1 0.45657595 0.95033942 0.53380372 1 0.023263 0 -0.010977 -0.000791 0 3.869258 0
54
+ I I20 1 0.96770261 0.30424957 0.64017477 1 0.426251 0 0.312189 0.241839 0 1.311682 0
55
+ I I21 1 0.03230393 0.69581664 0.35987387 1 0.425861 0 0.312119 0.241723 0 1.311536 0
56
+ N N22 1 0.05382686 0.46830848 0.52192275 1 -0.353508 0 -0.13063 -0.027984 0 3.142487 0
57
+ N N23 1 0.94616854 0.53174721 0.47812238 1 -0.291669 0 -0.130733 -0.027988 0 3.142477 0
58
+ O O24 1 0.63022628 0.73972077 0.49799889 1 -1.144032 0 -0.312044 -0.537401 0 2.359199 0
59
+ O O25 1 0.36947720 0.26025769 0.50170948 1 -1.142338 0 -0.312544 -0.53782 0 2.358217 0
60
+ O O26 1 0.34948943 0.70499830 0.52306417 1 -1.163733 0 -0.320987 -0.561421 0 2.397981 0
61
+ O O27 1 0.65026886 0.29495599 0.47725807 1 -1.162445 0 -0.320811 -0.561447 0 2.39804 0
62
+ O O28 1 0.65218254 0.51970959 0.31667702 1 -1.141723 0 -0.310468 -0.539965 0 2.288456 0
63
+ O O29 1 0.34821409 0.47988151 0.68328072 1 -1.141379 0 -0.31036 -0.539716 0 2.28867 0
64
+ O O30 1 0.37014908 0.47894592 0.33708656 1 -1.139985 0 -0.315249 -0.556467 0 2.323578 0
65
+ O O31 1 0.63009775 0.52145628 0.66292398 1 -1.142819 0 -0.314901 -0.556209 0 2.324125 0
qmof_database/relaxed_structures/qmof-0221d3d.cif ADDED
@@ -0,0 +1,267 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TbH10C21NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.42746365
5
+ _cell_length_b 15.42745349
6
+ _cell_length_c 19.31733808
7
+ _cell_angle_alpha 90.00001674
8
+ _cell_angle_beta 89.99998922
9
+ _cell_angle_gamma 119.99991835
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TbH10C21NO6
12
+ _chemical_formula_sum 'Tb6 H60 C126 N6 O36'
13
+ _cell_volume 3981.68635883
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Tb Tb0 1 0.94624788 0.08052740 0.68670221 1 2.154262 0 1.536962 2.052828 0 2.244071 0
35
+ Tb Tb1 1 0.86572021 0.94624949 0.52003339 1 2.153989 0 1.536948 2.052832 0 2.244018 0
36
+ Tb Tb2 1 0.91947297 0.86571972 0.35336860 1 2.153065 0 1.536919 2.052782 0 2.244072 0
37
+ Tb Tb3 1 0.05375240 0.91947274 0.18670233 1 2.154267 0 1.536974 2.05284 0 2.244083 0
38
+ Tb Tb4 1 0.13427971 0.05375098 0.02003329 1 2.153986 0 1.536938 2.052821 0 2.244044 0
39
+ Tb Tb5 1 0.08052730 0.13428048 0.85336862 1 2.153057 0 1.536938 2.052797 0 2.244127 0
40
+ H H6 1 0.08387676 0.14502401 0.43071722 1 0.127595 0 0.113949 0.122866 0 1.018868 0
41
+ H H7 1 0.93885235 0.08387685 0.26404822 1 0.113991 0 0.11398 0.122893 0 1.019017 0
42
+ H H8 1 0.85497544 0.93885254 0.09738717 1 0.120799 0 0.113999 0.122901 0 1.018819 0
43
+ H H9 1 0.91612350 0.85497622 0.93071729 1 0.127593 0 0.113935 0.122854 0 1.018876 0
44
+ H H10 1 0.06114727 0.91612268 0.76404844 1 0.113988 0 0.113986 0.122914 0 1.018975 0
45
+ H H11 1 0.14502484 0.06114757 0.59738769 1 0.120789 0 0.113997 0.122892 0 1.018827 0
46
+ H H12 1 0.21753670 0.36167157 0.59483457 1 0.117713 0 0.108793 0.118091 0 0.99736 0
47
+ H H13 1 0.85586464 0.21753794 0.42816506 1 0.127355 0 0.108767 0.11806 0 0.997302 0
48
+ H H14 1 0.63832741 0.85586648 0.26150347 1 0.133452 0 0.108813 0.118097 0 0.997362 0
49
+ H H15 1 0.78246358 0.63832855 0.09483451 1 0.117716 0 0.10879 0.118087 0 0.997367 0
50
+ H H16 1 0.14413497 0.78246163 0.92816523 1 0.127346 0 0.108774 0.118077 0 0.997322 0
51
+ H H17 1 0.36167287 0.14413369 0.76150346 1 0.133447 0 0.108808 0.118088 0 0.997365 0
52
+ H H18 1 0.34815361 0.48472671 0.51458646 1 0.088339 0 0.104618 0.115028 0 1.014712 0
53
+ H H19 1 0.86342705 0.34815503 0.34791696 1 0.074567 0 0.104623 0.11505 0 1.01468 0
54
+ H H20 1 0.51527124 0.86342750 0.18125485 1 0.089354 0 0.104619 0.115056 0 1.014632 0
55
+ H H21 1 0.65184631 0.51527376 0.01458639 1 0.088345 0 0.104605 0.115034 0 1.014711 0
56
+ H H22 1 0.13657257 0.65184452 0.84791658 1 0.074567 0 0.104624 0.115053 0 1.014678 0
57
+ H H23 1 0.48472904 0.13657264 0.68125482 1 0.089346 0 0.104622 0.115049 0 1.014655 0
58
+ H H24 1 0.11784060 0.14464047 0.28562735 1 0.122789 0 0.113685 0.122009 0 1.022332 0
59
+ H H25 1 0.97319935 0.11783912 0.11895888 1 0.121273 0 0.113683 0.121946 0 1.022303 0
60
+ H H26 1 0.85535987 0.97319978 0.95229689 1 0.121009 0 0.113674 0.122006 0 1.022303 0
61
+ H H27 1 0.88215968 0.85535970 0.78562743 1 0.122792 0 0.113668 0.121994 0 1.022306 0
62
+ H H28 1 0.02680028 0.88216036 0.61895857 1 0.121282 0 0.113686 0.121966 0 1.022316 0
63
+ H H29 1 0.14464039 0.02680045 0.45229678 1 0.121013 0 0.113677 0.122012 0 1.022293 0
64
+ H H30 1 0.33766805 0.34961607 0.14138958 1 0.092579 0 0.109356 0.117665 0 0.991607 0
65
+ H H31 1 0.98805090 0.33766649 0.97472122 1 0.08332 0 0.109368 0.117649 0 0.99165 0
66
+ H H32 1 0.65038363 0.98805174 0.80805964 1 0.083821 0 0.1093 0.117537 0 0.991567 0
67
+ H H33 1 0.66233223 0.65038406 0.64138964 1 0.092575 0 0.10936 0.117668 0 0.991626 0
68
+ H H34 1 0.01194871 0.66233310 0.47472076 1 0.083316 0 0.109353 0.11765 0 0.991637 0
69
+ H H35 1 0.34961599 0.01194779 0.30805950 1 0.083794 0 0.109307 0.117539 0 0.991583 0
70
+ H H36 1 0.42323819 0.47739258 0.23486986 1 0.093032 0 0.105555 0.116055 0 1.004746 0
71
+ H H37 1 0.94584495 0.42323789 0.06820089 1 0.082718 0 0.105521 0.116043 0 1.004766 0
72
+ H H38 1 0.52260825 0.94584607 0.90153992 1 0.080961 0 0.105559 0.116018 0 1.0048 0
73
+ H H39 1 0.57676209 0.52260758 0.73486990 1 0.093035 0 0.105534 0.11605 0 1.004765 0
74
+ H H40 1 0.05415497 0.57676259 0.56820050 1 0.082836 0 0.105517 0.116039 0 1.004747 0
75
+ H H41 1 0.47739239 0.05415377 0.40153977 1 0.080953 0 0.105555 0.116005 0 1.004823 0
76
+ H H42 1 0.53362317 0.48189736 0.33960840 1 0.064585 0 0.110534 0.118286 0 0.990959 0
77
+ H H43 1 0.05172535 0.53362278 0.17293848 1 0.06404 0 0.110543 0.118264 0 0.990945 0
78
+ H H44 1 0.51810273 0.05172440 0.00627878 1 0.067701 0 0.110519 0.118241 0 0.991051 0
79
+ H H45 1 0.46637710 0.51810284 0.83960846 1 0.064589 0 0.110524 0.118286 0 0.990966 0
80
+ H H46 1 0.94827428 0.46637671 0.67293846 1 0.064029 0 0.110548 0.118285 0 0.990933 0
81
+ H H47 1 0.48189756 0.94827569 0.50627894 1 0.067705 0 0.110523 0.118248 0 0.991045 0
82
+ H H48 1 0.69008905 0.64034751 0.36949503 1 0.169498 0 0.117156 0.129137 0 1.021142 0
83
+ H H49 1 0.04974287 0.69008947 0.20282564 1 0.14508 0 0.117168 0.129169 0 1.021122 0
84
+ H H50 1 0.35965427 0.04974233 0.03616490 1 0.16589 0 0.117165 0.129156 0 1.021132 0
85
+ H H51 1 0.30991186 0.35965334 0.86949508 1 0.169462 0 0.117165 0.129151 0 1.021125 0
86
+ H H52 1 0.95025741 0.30991068 0.70282558 1 0.145073 0 0.117163 0.12916 0 1.021137 0
87
+ H H53 1 0.64034602 0.95025776 0.53616503 1 0.165892 0 0.117164 0.129153 0 1.021126 0
88
+ H H54 1 0.51480383 0.75935672 0.45676278 1 0.106667 0 0.110518 0.11538 0 0.989773 0
89
+ H H55 1 0.75544828 0.51480461 0.29009225 1 0.105869 0 0.110487 0.115359 0 0.989862 0
90
+ H H56 1 0.24064290 0.75544770 0.12343271 1 0.09743 0 0.110474 0.115315 0 0.989896 0
91
+ H H57 1 0.48519643 0.24064351 0.95676277 1 0.106675 0 0.110507 0.115381 0 0.989817 0
92
+ H H58 1 0.24455199 0.48519556 0.79009233 1 0.105868 0 0.110478 0.115354 0 0.989853 0
93
+ H H59 1 0.75935636 0.24455215 0.62343266 1 0.097435 0 0.11047 0.115323 0 0.989876 0
94
+ H H60 1 0.35726252 0.60217386 0.42394562 1 0.091757 0 0.111745 0.120572 0 0.984955 0
95
+ H H61 1 0.75508827 0.35726184 0.25727508 1 0.094072 0 0.111737 0.120612 0 0.984828 0
96
+ H H62 1 0.39782569 0.75508629 0.09061555 1 0.086823 0 0.111739 0.120546 0 0.984924 0
97
+ H H63 1 0.64273774 0.39782636 0.92394562 1 0.091759 0 0.111755 0.120584 0 0.984931 0
98
+ H H64 1 0.24491200 0.64273832 0.75727520 1 0.094074 0 0.111715 0.120566 0 0.984837 0
99
+ H H65 1 0.60217394 0.24491317 0.59061552 1 0.08683 0 0.11174 0.120533 0 0.984941 0
100
+ C C66 1 0.14005384 0.21949825 0.44798565 1 -0.054646 0 -0.069137 -0.101421 0 3.906059 0
101
+ C C67 1 0.92055578 0.14005393 0.28131718 1 -0.060141 0 -0.069176 -0.101454 0 3.906202 0
102
+ C C68 1 0.78050207 0.92055642 0.11465508 1 -0.063507 0 -0.069284 -0.101466 0 3.906131 0
103
+ C C69 1 0.85994642 0.78050198 0.94798571 1 -0.054651 0 -0.069138 -0.101391 0 3.906061 0
104
+ C C70 1 0.07944449 0.85994624 0.78131685 1 -0.060133 0 -0.069181 -0.101473 0 3.90619 0
105
+ C C71 1 0.21949822 0.07944371 0.61465507 1 -0.063635 0 -0.069281 -0.101435 0 3.906109 0
106
+ C C72 1 0.14343156 0.24806355 0.51729127 1 -0.017508 0 -0.026097 -0.064666 0 3.995195 0
107
+ C C73 1 0.89536777 0.14343283 0.35062176 1 0.007307 0 -0.026111 -0.064742 0 3.995252 0
108
+ C C74 1 0.75193568 0.89536938 0.18396069 1 -0.012398 0 -0.025996 -0.064578 0 3.995124 0
109
+ C C75 1 0.85656873 0.75193654 0.01729123 1 -0.017508 0 -0.026125 -0.064755 0 3.9952 0
110
+ C C76 1 0.10463250 0.85656737 0.85062195 1 0.007335 0 -0.026115 -0.064735 0 3.995188 0
111
+ C C77 1 0.24806423 0.10463114 0.68396069 1 -0.012532 0 -0.026012 -0.064632 0 3.995116 0
112
+ C C78 1 0.21796096 0.34363327 0.54040833 1 0.000862 0 -0.082502 -0.074586 0 3.984743 0
113
+ C C79 1 0.87432736 0.21796099 0.37373934 1 -0.032062 0 -0.082454 -0.07451 0 3.984656 0
114
+ C C80 1 0.65636614 0.87432885 0.20707776 1 -0.029057 0 -0.082509 -0.074537 0 3.98475 0
115
+ C C81 1 0.78203896 0.65636720 0.04040828 1 0.000601 0 -0.082514 -0.074569 0 3.984726 0
116
+ C C82 1 0.12567264 0.78203819 0.87373900 1 -0.032057 0 -0.082446 -0.074525 0 3.984672 0
117
+ C C83 1 0.34363479 0.12567195 0.70707774 1 -0.029077 0 -0.082506 -0.074522 0 3.984727 0
118
+ C C84 1 0.28991251 0.41215834 0.49597623 1 -0.035504 0 -0.103207 -0.190532 0 4.047985 0
119
+ C C85 1 0.87775385 0.28991304 0.32930673 1 -0.023442 0 -0.103254 -0.190589 0 4.047878 0
120
+ C C86 1 0.58783951 0.87775349 0.16264514 1 -0.033781 0 -0.103244 -0.190677 0 4.047991 0
121
+ C C87 1 0.71008775 0.58784191 0.99597627 1 -0.035247 0 -0.103205 -0.190576 0 4.047985 0
122
+ C C88 1 0.12224642 0.71008716 0.82930688 1 -0.023454 0 -0.103254 -0.190599 0 4.047904 0
123
+ C C89 1 0.41216077 0.12224664 0.66264563 1 -0.033772 0 -0.10323 -0.190635 0 4.047952 0
124
+ C C90 1 0.28457575 0.38410919 0.42663437 1 0.344111 0 0.102887 0.140547 0 4.005211 0
125
+ C C91 1 0.90046644 0.28457591 0.25996539 1 0.345646 0 0.102842 0.140492 0 4.005232 0
126
+ C C92 1 0.61588989 0.90046577 0.09330432 1 0.344281 0 0.102974 0.140761 0 4.005376 0
127
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136
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137
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138
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141
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142
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143
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146
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156
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157
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
+ N N197 1 0.43846905 0.09021605 0.53910272 1 -1.249829 0 -0.232088 -0.081496 0 3.692706 0
232
+ O O198 1 0.07375759 0.21983692 0.62946667 1 -1.171784 0 -0.381686 -0.609088 0 2.261708 0
233
+ O O199 1 0.85392024 0.07376045 0.46279922 1 -1.168657 0 -0.381732 -0.609162 0 2.261687 0
234
+ O O200 1 0.78016065 0.85391992 0.29613608 1 -1.169429 0 -0.381689 -0.609114 0 2.261878 0
235
+ O O201 1 0.92624270 0.78016320 0.12946662 1 -1.171781 0 -0.38167 -0.609062 0 2.2617 0
236
+ O O202 1 0.14608002 0.92623979 0.96279942 1 -1.168664 0 -0.381739 -0.609173 0 2.261672 0
237
+ O O203 1 0.21983925 0.14608064 0.79613609 1 -1.169427 0 -0.381718 -0.609118 0 2.261832 0
238
+ O O204 1 0.00841716 0.08866689 0.55919041 1 -1.23369 0 -0.444679 -0.770797 0 2.383231 0
239
+ O O205 1 0.91974919 0.00841754 0.39252296 1 -1.232816 0 -0.444654 -0.770734 0 2.383178 0
240
+ O O206 1 0.91133068 0.91974769 0.22585932 1 -1.230965 0 -0.444614 -0.770661 0 2.383097 0
241
+ O O207 1 0.99158313 0.91133321 0.05919038 1 -1.233715 0 -0.444686 -0.770787 0 2.38324 0
242
+ O O208 1 0.08025005 0.99158240 0.89252319 1 -1.232826 0 -0.444657 -0.770751 0 2.383169 0
243
+ O O209 1 0.08866960 0.08025247 0.72585985 1 -1.231155 0 -0.444591 -0.770639 0 2.383178 0
244
+ O O210 1 0.10124939 0.08192768 0.16035802 1 -1.226556 0 -0.436503 -0.75793 0 2.371962 0
245
+ O O211 1 0.01932181 0.10124896 0.99368402 1 -1.219798 0 -0.436445 -0.757946 0 2.372112 0
246
+ O O212 1 0.91807120 0.01932070 0.82702589 1 -1.219339 0 -0.436535 -0.758009 0 2.371977 0
247
+ O O213 1 0.89875024 0.91807181 0.66035810 1 -1.226553 0 -0.43653 -0.757959 0 2.372029 0
248
+ O O214 1 0.98067780 0.89875064 0.49368451 1 -1.219909 0 -0.436455 -0.757925 0 2.37203 0
249
+ O O215 1 0.08192944 0.98067912 0.32702601 1 -1.219135 0 -0.436513 -0.757971 0 2.372019 0
250
+ O O216 1 0.21608409 0.19580437 0.09008178 1 -1.175355 0 -0.386939 -0.616793 0 2.214624 0
251
+ O O217 1 0.02027801 0.21608882 0.92341297 1 -1.176713 0 -0.38688 -0.616673 0 2.214415 0
252
+ O O218 1 0.80419385 0.02027752 0.75675121 1 -1.175466 0 -0.387011 -0.616894 0 2.214578 0
253
+ O O219 1 0.78391620 0.80419574 0.59008185 1 -1.175363 0 -0.38694 -0.616797 0 2.214611 0
254
+ O O220 1 0.97972226 0.78391141 0.42341291 1 -1.176753 0 -0.386893 -0.616698 0 2.214418 0
255
+ O O221 1 0.19580642 0.97972265 0.25675131 1 -1.175466 0 -0.387013 -0.616889 0 2.21453 0
256
+ O O222 1 0.78974586 0.80334677 0.43540785 1 -1.206432 0 -0.447595 -0.749278 0 2.381864 0
257
+ O O223 1 0.98640142 0.78974626 0.26874046 1 -1.217655 0 -0.447618 -0.749303 0 2.381902 0
258
+ O O224 1 0.19665196 0.98639875 0.10207472 1 -1.208655 0 -0.447598 -0.74928 0 2.381806 0
259
+ O O225 1 0.21025375 0.19665280 0.93540787 1 -1.206459 0 -0.447585 -0.749275 0 2.38189 0
260
+ O O226 1 0.01359886 0.21025391 0.76874052 1 -1.217647 0 -0.447618 -0.749312 0 2.381912 0
261
+ O O227 1 0.80334731 0.01360110 0.60207461 1 -1.208637 0 -0.447593 -0.749254 0 2.381804 0
262
+ O O228 1 0.69690011 0.86402147 0.47682869 1 -1.165652 0 -0.360984 -0.601843 0 2.206906 0
263
+ O O229 1 0.83288059 0.69690022 0.31016077 1 -1.165129 0 -0.360932 -0.601778 0 2.206949 0
264
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265
+ O O231 1 0.30310015 0.13597877 0.97682920 1 -1.165637 0 -0.360981 -0.601866 0 2.206875 0
266
+ O O232 1 0.16711903 0.30309932 0.81016082 1 -1.165125 0 -0.360926 -0.601765 0 2.206943 0
267
+ O O233 1 0.86401876 0.16711897 0.64349959 1 -1.17799 0 -0.36099 -0.601842 0 2.206921 0
qmof_database/relaxed_structures/qmof-036e2cc.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MgH8C9(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.29728829
5
+ _cell_length_b 7.42989836
6
+ _cell_length_c 10.18461390
7
+ _cell_angle_alpha 68.61087831
8
+ _cell_angle_beta 86.99074776
9
+ _cell_angle_gamma 81.72625710
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MgH8C9(NO3)2
12
+ _chemical_formula_sum 'Mg2 H16 C18 N4 O12'
13
+ _cell_volume 508.80699637
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
+ Mg Mg0 1 0.63366578 0.40876795 0.62179934 1 0 1.486138 0 1.129101 0 0 1.374127 0 1.385175 0 0 1.397212 0 1.350614 0 0 0.813831 1.358049 0 1.409019 0
49
+ Mg Mg1 1 0.13374415 0.03049937 0.37819914 1 0 1.4858 0 1.130025 0 0 1.375236 0 1.38408 0 0 1.398311 0 1.349498 0 0 0.813515 1.358854 0 1.408215 0
50
+ H H2 1 0.58569606 0.90789151 0.87688421 1 0 0.322676 0 0.876019 0 0 0.308433 0 0.927698 0 0 0.31587 0 0.922337 0 0 0.327834 0.303086 0 0.931767 0
51
+ H H3 1 0.08555236 0.78473975 0.12329313 1 0 0.321952 0 0.878582 0 0 0.308145 0 0.929208 0 0 0.315464 0 0.924021 0 0 0.327821 0.302875 0 0.933142 0
52
+ H H4 1 0.62416838 0.63940608 0.18554520 1 0 0.131904 0 0.974773 0 0 0.136907 0 1.041443 0 0 0.141309 0 1.037746 0 0 0.108136 0.133744 0 1.044017 0
53
+ H H5 1 0.12381823 0.82508933 0.81452476 1 0 0.131348 0 0.976159 0 0 0.136501 0 1.042499 0 0 0.141084 0 1.038604 0 0 0.108272 0.133256 0 1.045299 0
54
+ H H6 1 0.75540171 0.14869460 0.94610450 1 0 0.120436 0 0.940134 0 0 0.131224 0 0.999239 0 0 0.13513 0 0.996406 0 0 0.111558 0.128295 0 1.001694 0
55
+ H H7 1 0.25545591 0.09496286 0.05378308 1 0 0.120393 0 0.939341 0 0 0.13143 0 0.998334 0 0 0.135286 0 0.995578 0 0 0.1117 0.128542 0 1.000563 0
56
+ H H8 1 0.59659476 0.85157058 0.65263437 1 0 0.099717 0 0.915195 0 0 0.109073 0 0.977091 0 0 0.112532 0 0.971989 0 0 0.146215 0.106325 0 0.981087 0
57
+ H H9 1 0.09661746 0.50411876 0.34745583 1 0 0.099523 0 0.914753 0 0 0.108504 0 0.977578 0 0 0.112 0 0.972449 0 0 0.145986 0.10632 0 0.980228 0
58
+ H H10 1 0.97483487 0.17761472 0.71933213 1 0 0.434495 0 0.867255 0 0 0.400577 0 0.934576 0 0 0.411717 0 0.91832 0 0 0.292889 0.39266 0 0.946163 0
59
+ H H11 1 0.47479761 0.89670072 0.28063830 1 0 0.434033 0 0.868292 0 0 0.400519 0 0.934869 0 0 0.41164 0 0.918604 0 0 0.292856 0.392709 0 0.946292 0
60
+ H H12 1 0.86731168 0.14369689 0.60112110 1 0 0.420827 0 0.885108 0 0 0.387203 0 0.953544 0 0 0.398996 0 0.936042 0 0 0.295549 0.378641 0 0.966238 0
61
+ H H13 1 0.36732990 0.74464744 0.39896131 1 0 0.420982 0 0.885181 0 0 0.38707 0 0.953953 0 0 0.39889 0 0.936429 0 0 0.295712 0.379048 0 0.965663 0
62
+ H H14 1 0.89031417 0.66941931 0.53263581 1 0 0.43902 0 0.844802 0 0 0.408177 0 0.909206 0 0 0.417424 0 0.895602 0 0 0.307309 0.401539 0 0.919026 0
63
+ H H15 1 0.39057304 0.20178919 0.46734516 1 0 0.436811 0 0.84723 0 0 0.405987 0 0.912316 0 0 0.415243 0 0.898703 0 0 0.306221 0.399594 0 0.921626 0
64
+ H H16 1 0.77286256 0.69570934 0.39841918 1 0 0.431422 0 0.875096 0 0 0.394686 0 0.94749 0 0 0.406003 0 0.931049 0 0 0.294874 0.386641 0 0.959143 0
65
+ H H17 1 0.27301337 0.09403485 0.60153131 1 0 0.431522 0 0.875047 0 0 0.394802 0 0.947586 0 0 0.406121 0 0.93114 0 0 0.294771 0.387007 0 0.958915 0
66
+ C C18 1 0.72803630 0.27369800 0.36886136 1 0 0.699165 0 3.836511 0 0 0.645758 0 4.13146 0 0 0.67969 0 4.122487 0 0 0.233305 0.622876 0 4.136603 0
67
+ C C19 1 0.22795881 0.64267834 0.63112174 1 0 0.698621 0 3.835107 0 0 0.643873 0 4.132215 0 0 0.677741 0 4.123401 0 0 0.232351 0.621378 0 4.13715 0
68
+ C C20 1 0.70874340 0.33694316 0.21154811 1 0 -0.086603 0 3.731531 0 0 -0.078317 0 3.98049 0 0 -0.085742 0 4.003607 0 0 -0.019283 -0.073673 0 3.965051 0
69
+ C C21 1 0.20856024 0.54866177 0.78842663 1 0 -0.086116 0 3.730933 0 0 -0.077807 0 3.980689 0 0 -0.085111 0 4.003727 0 0 -0.019028 -0.073136 0 3.965089 0
70
+ C C22 1 0.65422584 0.53478998 0.13295410 1 0 -0.139344 0 3.686536 0 0 -0.171951 0 3.947992 0 0 -0.171466 0 3.964195 0 0 -0.087281 -0.172134 0 3.936952 0
71
+ C C23 1 0.15392437 0.66786794 0.86706479 1 0 -0.138738 0 3.688054 0 0 -0.17159 0 3.948612 0 0 -0.171354 0 3.964844 0 0 -0.087549 -0.171315 0 3.93738 0
72
+ C C24 1 0.64879636 0.59083656 0.98666658 1 0 0.151372 0 3.771321 0 0 0.141706 0 4.022545 0 0 0.144733 0 4.044672 0 0 0.093534 0.139651 0 4.0075 0
73
+ C C25 1 0.14852550 0.57757824 0.01335743 1 0 0.149512 0 3.770709 0 0 0.141183 0 4.021285 0 0 0.144251 0 4.043396 0 0 0.093251 0.138887 0 4.006514 0
74
+ C C26 1 0.68185172 0.45216206 0.91950451 1 0 0.169637 0 3.844173 0 0 0.169052 0 4.090012 0 0 0.172875 0 4.113267 0 0 0.09594 0.166831 0 4.074182 0
75
+ C C27 1 0.18170260 0.37175095 0.08049743 1 0 0.172904 0 3.839849 0 0 0.169691 0 4.088768 0 0 0.173517 0 4.111972 0 0 0.095959 0.16688 0 4.073705 0
76
+ C C28 1 0.72981756 0.25481474 0.99802174 1 0 -0.149742 0 3.715777 0 0 -0.181835 0 3.972712 0 0 -0.184246 0 3.990856 0 0 -0.086684 -0.180491 0 3.960941 0
77
+ C C29 1 0.22978023 0.25296896 0.00191147 1 0 -0.150916 0 3.713513 0 0 -0.182497 0 3.971608 0 0 -0.184898 0 3.989763 0 0 -0.086705 -0.181 0 3.959724 0
78
+ C C30 1 0.74866449 0.20016191 0.14304333 1 0 -0.076142 0 3.773004 0 0 -0.066509 0 4.021694 0 0 -0.070261 0 4.042604 0 0 -0.016603 -0.064051 0 4.007791 0
79
+ C C31 1 0.24859431 0.34340161 0.85689755 1 0 -0.074033 0 3.770194 0 0 -0.064914 0 4.018908 0 0 -0.068592 0 4.039711 0 0 -0.016155 -0.062767 0 4.005096 0
80
+ C C32 1 0.81481475 0.98934515 0.22171102 1 0 0.695644 0 3.892853 0 0 0.634737 0 4.201438 0 0 0.669093 0 4.190277 0 0 0.228628 0.61155 0 4.20805 0
81
+ C C33 1 0.31476852 0.21123484 0.77820531 1 0 0.693437 0 3.894168 0 0 0.633646 0 4.200696 0 0 0.667961 0 4.189613 0 0 0.228403 0.610505 0 4.207421 0
82
+ C C34 1 0.62272609 0.73451566 0.75417953 1 0 0.302496 0 3.642862 0 0 0.23471 0 3.933859 0 0 0.253183 0 3.939474 0 0 0.17519 0.222429 0 3.930219 0
83
+ C C35 1 0.12262291 0.48865949 0.24586662 1 0 0.301911 0 3.64283 0 0 0.233474 0 3.934617 0 0 0.251785 0 3.940342 0 0 0.175034 0.222051 0 3.929055 0
84
+ N N36 1 0.66204230 0.54576089 0.77493801 1 0 -0.536811 0 3.160443 0 0 -0.481729 0 3.4264 0 0 -0.498913 0 3.439246 0 0 -0.384269 -0.470267 0 3.417672 0
85
+ N N37 1 0.16199017 0.32070017 0.22506745 1 0 -0.536932 0 3.15953 0 0 -0.480936 0 3.425849 0 0 -0.498028 0 3.438735 0 0 -0.384054 -0.469823 0 3.417009 0
86
+ N N38 1 0.61329054 0.76932409 0.87645365 1 0 -0.332202 0 3.35802 0 0 -0.274038 0 3.598502 0 0 -0.290707 0 3.609224 0 0 -0.372494 -0.263009 0 3.591378 0
87
+ N N39 1 0.11308652 0.64575859 0.12363315 1 0 -0.332154 0 3.361359 0 0 -0.273651 0 3.600876 0 0 -0.290192 0 3.611673 0 0 -0.372201 -0.262636 0 3.593355 0
88
+ O O40 1 0.98619350 0.93814509 0.25082560 1 0 -0.719114 0 2.034328 0 0 -0.664831 0 2.28508 0 0 -0.688559 0 2.272397 0 0 -0.351508 -0.648158 0 2.293166 0
89
+ O O41 1 0.48616914 0.18903858 0.74916978 1 0 -0.718198 0 2.035206 0 0 -0.663468 0 2.284735 0 0 -0.687202 0 2.272104 0 0 -0.35098 -0.647022 0 2.29305 0
90
+ O O42 1 0.69906953 0.86827700 0.24956654 1 0 -0.625878 0 2.03436 0 0 -0.557699 0 2.252631 0 0 -0.584285 0 2.241719 0 0 -0.297233 -0.539122 0 2.259557 0
91
+ O O43 1 0.19901000 0.11810631 0.75029519 1 0 -0.62593 0 2.034262 0 0 -0.557711 0 2.251708 0 0 -0.584383 0 2.240936 0 0 -0.29784 -0.539487 0 2.258697 0
92
+ O O44 1 0.86651156 0.14903063 0.43025271 1 0 -0.712956 0 2.032586 0 0 -0.646015 0 2.260168 0 0 -0.671019 0 2.248469 0 0 -0.326664 -0.628492 0 2.26784 0
93
+ O O45 1 0.36640383 0.57928216 0.56979289 1 0 -0.712615 0 2.032519 0 0 -0.644398 0 2.260741 0 0 -0.669428 0 2.249129 0 0 -0.326067 -0.627394 0 2.267301 0
94
+ O O46 1 0.60513822 0.34821443 0.43498006 1 0 -0.698295 0 1.968998 0 0 -0.632746 0 2.195519 0 0 -0.6555 0 2.183442 0 0 -0.339607 -0.616405 0 2.202598 0
95
+ O O47 1 0.10515579 0.78341547 0.56495458 1 0 -0.698652 0 1.96899 0 0 -0.632396 0 2.195126 0 0 -0.655239 0 2.183128 0 0 -0.339408 -0.616565 0 2.20295 0
96
+ O O48 1 0.84814574 0.18186892 0.68567208 1 0 -0.909992 0 1.847784 0 0 -0.857834 0 2.037639 0 0 -0.874714 0 2.00235 0 0 -0.629007 -0.846162 0 2.06282 0
97
+ O O49 1 0.34814010 0.86728007 0.31433505 1 0 -0.910198 0 1.848875 0 0 -0.858749 0 2.039617 0 0 -0.875477 0 2.004171 0 0 -0.629014 -0.846717 0 2.063673 0
98
+ O O50 1 0.80473033 0.60663951 0.49750942 1 0 -0.91706 0 1.859581 0 0 -0.86306 0 2.051178 0 0 -0.880539 0 2.019267 0 0 -0.614138 -0.850954 0 2.073765 0
99
+ O O51 1 0.30508261 0.10378847 0.50251589 1 0 -0.915079 0 1.861548 0 0 -0.861753 0 2.053172 0 0 -0.879208 0 2.021218 0 0 -0.612871 -0.849441 0 2.074925 0
qmof_database/relaxed_structures/qmof-0aad8d2.cif ADDED
@@ -0,0 +1,158 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ErH20C21N4O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.83292547
5
+ _cell_length_b 11.67117715
6
+ _cell_length_c 13.40400000
7
+ _cell_angle_alpha 66.86431676
8
+ _cell_angle_beta 86.97106163
9
+ _cell_angle_gamma 76.69769652
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ErH20C21N4O9
12
+ _chemical_formula_sum 'Er2 H40 C42 N8 O18'
13
+ _cell_volume 1375.38893504
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
+ Er Er0 1 0.76343684 0.47231664 0.49672821 1 0 2.297826 0 1.62378 0 0 2.235925 0 1.943915 0 0 2.283405 0 1.901909 0 2.199146 0 1.498176 2.115484 0 2.134549 0
50
+ Er Er1 1 0.23654427 0.52768421 0.50329789 1 0 2.297833 0 1.623742 0 0 2.235942 0 1.94384 0 0 2.28338 0 1.901834 0 2.199162 0 1.498173 2.115281 0 2.134782 0
51
+ H H2 1 0.70588467 0.16866251 0.83134369 1 0 0.130984 0 0.933787 0 0 0.135655 0 0.998789 0 0 0.141093 0 0.994195 0 0.142445 0 0.116033 0.131598 0 1.002485 0
52
+ H H3 1 0.29410681 0.83133356 0.16865232 1 0 0.13101 0 0.933707 0 0 0.135633 0 0.998766 0 0 0.141085 0 0.994157 0 0.142478 0 0.116023 0.131581 0 1.002455 0
53
+ H H4 1 0.55157100 0.99383433 0.18494035 1 0 0.120704 0 0.95388 0 0 0.121568 0 1.027357 0 0 0.127033 0 1.022602 0 0.142199 0 0.109151 0.117509 0 1.031043 0
54
+ H H5 1 0.44843885 0.00614929 0.81505248 1 0 0.120769 0 0.953756 0 0 0.121614 0 1.02723 0 0 0.127114 0 1.022445 0 0.14197 0 0.109174 0.117527 0 1.030943 0
55
+ H H6 1 0.94678959 0.22524060 0.54431000 1 0 0.436717 0 0.815504 0 0 0.421567 0 0.863099 0 0 0.429728 0 0.85145 0 0.613499 0 0.329136 0.415186 0 0.87087 0
56
+ H H7 1 0.05319298 0.77477078 0.45568260 1 0 0.43669 0 0.815407 0 0 0.421546 0 0.863091 0 0 0.429719 0 0.851424 0 0.613413 0 0.329116 0.415172 0 0.870764 0
57
+ H H8 1 0.03662292 0.29738331 0.58644470 1 0 0.442516 0 0.857103 0 0 0.410744 0 0.922329 0 0 0.421333 0 0.906822 0 0.639994 0 0.302133 0.402557 0 0.934003 0
58
+ H H9 1 0.96333473 0.70262998 0.41356388 1 0 0.442646 0 0.856954 0 0 0.410831 0 0.922242 0 0 0.421415 0 0.906738 0 0.63969 0 0.302187 0.402644 0 0.933918 0
59
+ H H10 1 0.00394415 0.87048387 0.03833367 1 0 0.072966 0 0.944514 0 0 0.07813 0 1.009315 0 0 0.081057 0 1.007528 0 0.073843 0 0.107721 0.075911 0 1.010812 0
60
+ H H11 1 0.99604004 0.12948827 0.96164021 1 0 0.073115 0 0.9446 0 0 0.078345 0 1.009304 0 0 0.081272 0 1.007523 0 0.074017 0 0.107838 0.076118 0 1.010804 0
61
+ H H12 1 0.96320446 0.74572767 0.23188929 1 0 0.113702 0 0.964353 0 0 0.124311 0 1.023627 0 0 0.127162 0 1.022994 0 0.107225 0 0.109744 0.121909 0 1.02491 0
62
+ H H13 1 0.03680480 0.25426649 0.76809251 1 0 0.113595 0 0.964482 0 0 0.124232 0 1.023722 0 0 0.127086 0 1.023088 0 0.106938 0 0.109699 0.12183 0 1.025003 0
63
+ H H14 1 0.51149938 0.60748914 0.55895867 1 0 0.421349 0 0.874004 0 0 0.391981 0 0.943404 0 0 0.401695 0 0.928967 0 0.631397 0 0.301993 0.38528 0 0.952769 0
64
+ H H15 1 0.48848028 0.39254617 0.44102586 1 0 0.421361 0 0.874106 0 0 0.391995 0 0.943438 0 0 0.401703 0 0.929014 0 0.631568 0 0.302006 0.38529 0 0.952806 0
65
+ H H16 1 0.59701144 0.71095918 0.49025047 1 0 0.423169 0 0.886975 0 0 0.390856 0 0.953639 0 0 0.403236 0 0.935616 0 0.641216 0 0.28882 0.382005 0 0.966227 0
66
+ H H17 1 0.40297479 0.28905794 0.50973555 1 0 0.423072 0 0.887124 0 0 0.390796 0 0.953721 0 0 0.403171 0 0.935709 0 0.641295 0 0.288805 0.381947 0 0.966304 0
67
+ H H18 1 0.26941513 0.30618333 0.99160678 1 0 0.072652 0 0.933246 0 0 0.080804 0 0.99382 0 0 0.083233 0 0.992729 0 0.079501 0 0.108074 0.07922 0 0.994348 0
68
+ H H19 1 0.73058417 0.69379360 0.00841039 1 0 0.072651 0 0.933326 0 0 0.080801 0 0.993893 0 0 0.083233 0 0.992804 0 0.079814 0 0.10811 0.07922 0 0.994415 0
69
+ H H20 1 0.29570333 0.41786104 0.79145447 1 0 0.109693 0 0.977063 0 0 0.113712 0 1.050722 0 0 0.117517 0 1.048365 0 0.123227 0 0.106767 0.111096 0 1.052187 0
70
+ H H21 1 0.70429978 0.58214555 0.20856583 1 0 0.109532 0 0.977166 0 0 0.113609 0 1.050761 0 0 0.117421 0 1.048393 0 0.123483 0 0.10669 0.110982 0 1.052261 0
71
+ H H22 1 0.25850913 0.56282111 0.23988545 1 0 0.11589 0 0.975813 0 0 0.119875 0 1.045984 0 0 0.12368 0 1.044102 0 0.133123 0 0.11291 0.117486 0 1.04648 0
72
+ H H23 1 0.74148150 0.43717017 0.76015699 1 0 0.115664 0 0.975799 0 0 0.119705 0 1.045911 0 0 0.123513 0 1.044026 0 0.133544 0 0.112828 0.117321 0 1.046398 0
73
+ H H24 1 0.32907666 0.60236473 0.04863350 1 0 0.069764 0 0.933787 0 0 0.078877 0 0.992559 0 0 0.081071 0 0.992185 0 0.103764 0 0.108832 0.077257 0 0.992858 0
74
+ H H25 1 0.67092996 0.39762369 0.95141303 1 0 0.06971 0 0.933845 0 0 0.078865 0 0.992585 0 0 0.081062 0 0.992204 0 0.091743 0 0.108764 0.077238 0 0.992892 0
75
+ H H26 1 0.89849512 0.45264675 0.16729429 1 0 0.107552 0 0.979925 0 0 0.110052 0 1.057349 0 0 0.114683 0 1.053018 0 0.100784 0 0.105266 0.106472 0 1.061112 0
76
+ H H27 1 0.10150684 0.54735219 0.83272121 1 0 0.107494 0 0.979811 0 0 0.110037 0 1.057194 0 0 0.114661 0 1.05288 0 0.100843 0 0.105302 0.106455 0 1.060962 0
77
+ H H28 1 0.75740123 0.36588966 0.29318676 1 0 0.042518 0 0.958539 0 0 0.051035 0 1.032695 0 0 0.052868 0 1.026737 0 0.110575 0 0.124385 0.049383 0 1.03729 0
78
+ H H29 1 0.24258794 0.63413608 0.70680515 1 0 0.042431 0 0.958279 0 0 0.050897 0 1.032521 0 0 0.052734 0 1.026551 0 0.111131 0 0.124308 0.049239 0 1.037115 0
79
+ H H30 1 0.58346579 0.20959177 0.20174921 1 0 0.111415 0 0.923115 0 0 0.130732 0 0.982789 0 0 0.13173 0 0.982546 0 0.074014 0 0.108233 0.129895 0 0.98314 0
80
+ H H31 1 0.41657530 0.79041770 0.79821045 1 0 0.111558 0 0.923125 0 0 0.130783 0 0.982897 0 0 0.131784 0 0.982646 0 0.073724 0 0.108277 0.129943 0 0.983252 0
81
+ H H32 1 0.71972190 0.29566752 0.17469350 1 0 0.105568 0 0.952108 0 0 0.120093 0 1.024828 0 0 0.121309 0 1.023768 0 0.093615 0 0.107321 0.118996 0 1.025884 0
82
+ H H33 1 0.28030299 0.70436204 0.82528378 1 0 0.105734 0 0.951908 0 0 0.120282 0 1.024565 0 0 0.121504 0 1.023495 0 0.093808 0 0.107409 0.119195 0 1.025613 0
83
+ H H34 1 0.76200416 0.12498492 0.22423498 1 0 0.103021 0 0.930144 0 0 0.122987 0 0.988848 0 0 0.123149 0 0.990353 0 0.054501 0 0.104067 0.122798 0 0.987901 0
84
+ H H35 1 0.23804697 0.87504560 0.77573499 1 0 0.102939 0 0.930632 0 0 0.122965 0 0.989198 0 0 0.123126 0 0.990707 0 0.055007 0 0.104125 0.122778 0 0.988249 0
85
+ H H36 1 0.65601819 0.01404596 0.40248795 1 0 0.109233 0 0.953123 0 0 0.126391 0 1.020498 0 0 0.12733 0 1.020412 0 0.104092 0 0.105865 0.125527 0 1.020766 0
86
+ H H37 1 0.34397907 0.98597595 0.59746318 1 0 0.109175 0 0.952963 0 0 0.126456 0 1.020234 0 0 0.1274 0 1.020138 0 0.104343 0 0.105874 0.12559 0 1.020503 0
87
+ H H38 1 0.68797785 0.07411592 0.50227536 1 0 0.116086 0 0.919158 0 0 0.135392 0 0.977599 0 0 0.136889 0 0.976625 0 0.107625 0 0.113629 0.134095 0 0.978669 0
88
+ H H39 1 0.31208513 0.92586292 0.49768795 1 0 0.116212 0 0.918814 0 0 0.135454 0 0.977352 0 0 0.136942 0 0.976388 0 0.106866 0 0.113713 0.134152 0 0.978426 0
89
+ H H40 1 0.52225142 0.12677822 0.43248371 1 0 0.10984 0 0.920039 0 0 0.13495 0 0.973775 0 0 0.135117 0 0.974096 0 0.050571 0 0.111515 0.134545 0 0.973978 0
90
+ H H41 1 0.47777996 0.87322933 0.56751726 1 0 0.109779 0 0.920033 0 0 0.134989 0 0.973649 0 0 0.135146 0 0.973988 0 0.050179 0 0.11158 0.134585 0 0.973852 0
91
+ C C42 1 0.71830938 0.78628372 0.33840843 1 0 0.662418 0 3.87698 0 0 0.61299 0 4.173735 0 0 0.646004 0 4.165403 0 1.562926 0 0.219832 0.590282 0 4.176262 0
92
+ C C43 1 0.28170222 0.21371331 0.66158199 1 0 0.66241 0 3.877325 0 0 0.612905 0 4.174219 0 0 0.645915 0 4.165878 0 1.562667 0 0.219671 0.590186 0 4.17675 0
93
+ C C44 1 0.75312008 0.86042070 0.22373757 1 0 -0.032798 0 3.762575 0 0 -0.012248 0 3.998153 0 0 -0.01631 0 4.019927 0 -0.046384 0 -0.009342 -0.009977 0 3.984335 0
94
+ C C45 1 0.24688522 0.13956485 0.77625404 1 0 -0.032749 0 3.762673 0 0 -0.012226 0 3.998287 0 0 -0.016285 0 4.020064 0 -0.046135 0 -0.009275 -0.009956 0 3.984466 0
95
+ C C46 1 0.60768464 0.20180132 0.86362188 1 0 -0.12666 0 3.649561 0 0 -0.157525 0 3.895167 0 0 -0.161256 0 3.913887 0 0.050609 0 -0.068581 -0.154902 0 3.88304 0
96
+ C C47 1 0.39231373 0.79819570 0.13637353 1 0 -0.126694 0 3.649421 0 0 -0.157528 0 3.895039 0 0 -0.161289 0 3.913751 0 0.050791 0 -0.068618 -0.154901 0 3.882909 0
97
+ C C48 1 0.65343408 0.96432998 0.15557847 1 0 -0.145421 0 3.700634 0 0 -0.178123 0 3.954533 0 0 -0.182481 0 3.975179 0 -0.030933 0 -0.077197 -0.175062 0 3.940808 0
98
+ C C49 1 0.34656816 0.03565557 0.84441028 1 0 -0.145803 0 3.700618 0 0 -0.178158 0 3.954368 0 0 -0.182551 0 3.975003 0 -0.030675 0 -0.077283 -0.175062 0 3.940657 0
99
+ C C50 1 0.68555041 0.02963450 0.04789537 1 0 0.168291 0 3.774874 0 0 0.170992 0 4.01877 0 0 0.175084 0 4.039651 0 0.508025 0 0.116253 0.168251 0 4.004621 0
100
+ C C51 1 0.31444997 0.97034625 0.95209433 1 0 0.168743 0 3.774477 0 0 0.170779 0 4.01866 0 0 0.174881 0 4.039549 0 0.507827 0 0.116248 0.168033 0 4.004508 0
101
+ C C52 1 0.90397030 0.89505904 0.07306988 1 0 0.119485 0 3.753186 0 0 0.097472 0 4.016572 0 0 0.101405 0 4.033647 0 0.543859 0 0.041993 0.0949 0 4.005041 0
102
+ C C53 1 0.09602367 0.10491885 0.92691062 1 0 0.119337 0 3.75311 0 0 0.09719 0 4.016464 0 0 0.101124 0 4.03355 0 0.543574 0 0.041861 0.09463 0 4.004923 0
103
+ C C54 1 0.88171198 0.82513451 0.18154863 1 0 -0.12026 0 3.701084 0 0 -0.145852 0 3.94756 0 0 -0.149649 0 3.968993 0 -0.045424 0 -0.083912 -0.143365 0 3.933912 0
104
+ C C55 1 0.11829685 0.17484912 0.81843529 1 0 -0.119977 0 3.701114 0 0 -0.145606 0 3.947648 0 0 -0.149401 0 3.969075 0 -0.045081 0 -0.083753 -0.143112 0 3.933991 0
105
+ C C56 1 0.58173975 0.14122035 0.97377316 1 0 0.168598 0 3.763645 0 0 0.170482 0 4.010353 0 0 0.174823 0 4.030962 0 0.454281 0 0.117794 0.167472 0 3.996251 0
106
+ C C57 1 0.41826165 0.85876041 0.02622770 1 0 0.168421 0 3.763564 0 0 0.170525 0 4.010248 0 0 0.174857 0 4.030864 0 0.454304 0 0.11779 0.167523 0 3.996138 0
107
+ C C58 1 0.36478727 0.27759285 0.95331485 1 0 0.119624 0 3.762611 0 0 0.09608 0 4.028559 0 0 0.100313 0 4.045906 0 0.541967 0 0.040633 0.093328 0 4.016577 0
108
+ C C59 1 0.63521335 0.72238695 0.04670054 1 0 0.119364 0 3.7625 0 0 0.095807 0 4.028488 0 0 0.100037 0 4.045839 0 0.542053 0 0.040502 0.093066 0 4.016495 0
109
+ C C60 1 0.37963615 0.34144942 0.84239472 1 0 -0.126461 0 3.709292 0 0 -0.151914 0 3.961006 0 0 -0.156314 0 3.983353 0 -0.031608 0 -0.082773 -0.149051 0 3.946637 0
110
+ C C61 1 0.62036347 0.65854665 0.15762261 1 0 -0.126019 0 3.708943 0 0 -0.151483 0 3.960596 0 0 -0.155911 0 3.982937 0 -0.032193 0 -0.082528 -0.148634 0 3.946234 0
111
+ C C62 1 0.50471694 0.30383596 0.79700349 1 0 -0.029478 0 3.735159 0 0 -0.008379 0 3.96162 0 0 -0.013455 0 3.984415 0 -0.116217 0 -0.003785 -0.005746 0 3.948524 0
112
+ C C63 1 0.49527873 0.69616777 0.20300466 1 0 -0.029545 0 3.734829 0 0 -0.008529 0 3.961352 0 0 -0.013546 0 3.984093 0 -0.11665 0 -0.003816 -0.005901 0 3.948283 0
113
+ C C64 1 0.02047683 0.48480566 0.32995652 1 0 0.726598 0 3.851702 0 0 0.682269 0 4.142036 0 0 0.718317 0 4.127879 0 1.60826 0 0.239064 0.65649 0 4.146563 0
114
+ C C65 1 0.97950793 0.51518466 0.67007155 1 0 0.726692 0 3.851204 0 0 0.682295 0 4.14167 0 0 0.718376 0 4.127477 0 1.607905 0 0.239218 0.656532 0 4.146179 0
115
+ C C66 1 0.07242250 0.50447268 0.21836244 1 0 -0.022274 0 3.737443 0 0 -0.000262 0 3.96217 0 0 -0.004696 0 3.983529 0 -0.003074 0 0.000353 0.002122 0 3.949949 0
116
+ C C67 1 0.92756874 0.49552434 0.78167205 1 0 -0.022318 0 3.737076 0 0 -0.000261 0 3.961855 0 0 -0.004698 0 3.983213 0 -0.00229 0 0.000289 0.00212 0 3.949637 0
117
+ C C68 1 0.19569345 0.54640960 0.18452257 1 0 -0.107292 0 3.680362 0 0 -0.130502 0 3.923528 0 0 -0.133863 0 3.943545 0 -0.057038 0 -0.073128 -0.128501 0 3.910553 0
118
+ C C69 1 0.80429701 0.45358647 0.81551376 1 0 -0.106887 0 3.679819 0 0 -0.130132 0 3.923028 0 0 -0.133502 0 3.943054 0 -0.056905 0 -0.072927 -0.128124 0 3.910031 0
119
+ C C70 1 0.23381456 0.56851108 0.07787023 1 0 0.113613 0 3.757826 0 0 0.092746 0 4.017201 0 0 0.09681 0 4.034699 0 0.471499 0 0.042353 0.090129 0 4.005268 0
120
+ C C71 1 0.76618608 0.43148499 0.92217540 1 0 0.113611 0 3.757643 0 0 0.092689 0 4.017051 0 0 0.096766 0 4.034544 0 0.48393 0 0.042469 0.090085 0 4.005101 0
121
+ C C72 1 0.04113469 0.50966408 0.03967697 1 0 0.166548 0 3.786193 0 0 0.17 0 4.027969 0 0 0.174364 0 4.048223 0 0.538077 0 0.115159 0.16701 0 4.014173 0
122
+ C C73 1 0.95888116 0.49032816 0.96035968 1 0 0.166373 0 3.786014 0 0 0.170058 0 4.027644 0 0 0.174433 0 4.047894 0 0.497316 0 0.115063 0.167077 0 4.013843 0
123
+ C C74 1 0.99478251 0.48538557 0.14476000 1 0 -0.132719 0 3.688011 0 0 -0.163331 0 3.930231 0 0 -0.167536 0 3.950493 0 -0.046769 0 -0.075641 -0.160649 0 3.917444 0
124
+ C C75 1 0.00522119 0.51461050 0.85526612 1 0 -0.132709 0 3.687975 0 0 -0.163409 0 3.93017 0 0 -0.167632 0 3.950452 0 -0.0474 0 -0.075701 -0.160738 0 3.917399 0
125
+ C C76 1 0.72370006 0.29102732 0.36323810 1 0 0.403535 0 3.805465 0 0 0.327846 0 4.095762 0 0 0.356629 0 4.094801 0 1.353336 0 0.176275 0.308075 0 4.093265 0
126
+ C C77 1 0.27629252 0.70898884 0.63673309 1 0 0.403769 0 3.805756 0 0 0.328147 0 4.096021 0 0 0.356922 0 4.095067 0 1.352852 0 0.176349 0.308382 0 4.093516 0
127
+ C C78 1 0.68744666 0.20859942 0.22897129 1 0 -0.175802 0 3.65354 0 0 -0.274176 0 3.897109 0 0 -0.271532 0 3.909221 0 0.265679 0 -0.128624 -0.275641 0 3.888993 0
128
+ C C79 1 0.31258780 0.79142440 0.77099864 1 0 -0.17599 0 3.653922 0 0 -0.274306 0 3.897488 0 0 -0.271661 0 3.909578 0 0.265586 0 -0.128698 -0.275789 0 3.889401 0
129
+ C C80 1 0.63545499 0.09748056 0.42432966 1 0 -0.167752 0 3.63027 0 0 -0.267569 0 3.873248 0 0 -0.263886 0 3.883057 0 0.232195 0 -0.129348 -0.269948 0 3.867284 0
130
+ C C81 1 0.36456999 0.90252412 0.57564046 1 0 -0.167964 0 3.629914 0 0 -0.26788 0 3.872982 0 0 -0.264196 0 3.882793 0 0.233358 0 -0.129611 -0.270252 0 3.86702 0
131
+ C C82 1 0.52688434 0.37487341 0.67904202 1 0 0.729811 0 3.827676 0 0 0.687268 0 4.11075 0 0 0.722582 0 4.098756 0 1.59879 0 0.242403 0.661824 0 4.11444 0
132
+ C C83 1 0.47308889 0.62514276 0.32096125 1 0 0.729879 0 3.827687 0 0 0.68741 0 4.110648 0 0 0.722694 0 4.098657 0 1.599036 0 0.242455 0.661962 0 4.11436 0
133
+ N N84 1 0.80917416 0.99521424 0.00692842 1 0 -0.334754 0 3.059233 0 0 -0.304465 0 3.32106 0 0 -0.313733 0 3.334726 0 -1.192108 0 -0.313149 -0.298098 0 3.311865 0
134
+ N N85 1 0.19081591 0.00475886 0.99305237 1 0 -0.335113 0 3.059179 0 0 -0.30439 0 3.320884 0 0 -0.313672 0 3.334562 0 -1.19194 0 -0.313169 -0.298026 0 3.311688 0
135
+ N N86 1 0.15937047 0.55144215 0.00603516 1 0 -0.342287 0 3.07062 0 0 -0.310991 0 3.334036 0 0 -0.320571 0 3.348107 0 -1.189867 0 -0.314191 -0.304334 0 3.324493 0
136
+ N N87 1 0.84064569 0.44855297 0.99400200 1 0 -0.342269 0 3.070483 0 0 -0.311023 0 3.333861 0 0 -0.320612 0 3.347935 0 -1.190713 0 -0.314253 -0.304372 0 3.324313 0
137
+ N N88 1 0.68523062 0.20173242 0.34003228 1 0 -0.080398 0 3.493786 0 0 0.026947 0 3.724301 0 0 0.006541 0 3.749919 0 -1.220545 0 -0.274514 0.040321 0 3.707332 0
138
+ N N89 1 0.31478664 0.79828278 0.65994275 1 0 -0.080458 0 3.493501 0 0 0.026798 0 3.724144 0 0 0.006395 0 3.749765 0 -1.220567 0 -0.274674 0.040171 0 3.707176 0
139
+ N N90 1 0.46283125 0.18011037 0.01831308 1 0 -0.334043 0 3.057813 0 0 -0.304323 0 3.32238 0 0 -0.312838 0 3.335402 0 -1.203895 0 -0.31402 -0.298339 0 3.313448 0
140
+ N N91 1 0.53716703 0.81986656 0.98169294 1 0 -0.333978 0 3.057764 0 0 -0.304261 0 3.322278 0 0 -0.312768 0 3.335302 0 -1.203676 0 -0.314086 -0.298277 0 3.313341 0
141
+ O O92 1 0.60772678 0.83015079 0.37589977 1 0 -0.585079 0 1.92272 0 0 -0.534881 0 2.131502 0 0 -0.557942 0 2.122325 0 -1.164779 0 -0.300167 -0.519228 0 2.137929 0
142
+ O O93 1 0.39227819 0.16986059 0.62408153 1 0 -0.584855 0 1.923231 0 0 -0.534686 0 2.132068 0 0 -0.557743 0 2.122897 0 -1.164718 0 -0.299972 -0.519033 0 2.1385 0
143
+ O O94 1 0.80504277 0.67917156 0.39166507 1 0 -0.763893 0 2.102803 0 0 -0.709294 0 2.343278 0 0 -0.735838 0 2.333764 0 -1.215918 0 -0.386575 -0.679751 0 2.351223 0
144
+ O O95 1 0.19496309 0.32083216 0.60833895 1 0 -0.764071 0 2.102712 0 0 -0.709463 0 2.343228 0 0 -0.735992 0 2.333698 0 -1.215798 0 -0.386687 -0.679875 0 2.351169 0
145
+ O O96 1 0.90084377 0.45934533 0.35128130 1 0 -0.737344 0 2.08503 0 0 -0.700101 0 2.339748 0 0 -0.725915 0 2.328181 0 -1.192975 0 -0.380306 -0.670667 0 2.350057 0
146
+ O O97 1 0.09912447 0.54066222 0.64872436 1 0 -0.737491 0 2.085017 0 0 -0.700243 0 2.339772 0 0 -0.72605 0 2.328191 0 -1.192479 0 -0.380422 -0.67077 0 2.350086 0
147
+ O O98 1 0.72412264 0.29227421 0.45679842 1 0 -0.611345 0 2.079864 0 0 -0.567236 0 2.329023 0 0 -0.590175 0 2.320709 0 -1.169729 0 -0.347325 -0.541902 0 2.336477 0
148
+ O O99 1 0.27585524 0.70773142 0.54320156 1 0 -0.611281 0 2.080904 0 0 -0.567169 0 2.330013 0 0 -0.590106 0 2.321699 0 -1.170494 0 -0.347211 -0.541815 0 2.337466 0
149
+ O O100 1 0.94126476 0.28290195 0.58122523 1 0 -0.889891 0 1.885712 0 0 -0.854628 0 2.067216 0 0 -0.872239 0 2.037113 0 -1.226695 0 -0.626558 -0.831638 0 2.094578 0
150
+ O O101 1 0.05869809 0.71710273 0.41877342 1 0 -0.889992 0 1.885268 0 0 -0.854691 0 2.066927 0 0 -0.872299 0 2.036817 0 -1.226344 0 -0.626559 -0.831678 0 2.094209 0
151
+ O O102 1 0.64852731 0.35622840 0.64395534 1 0 -0.692676 0 2.005438 0 0 -0.655144 0 2.249489 0 0 -0.678736 0 2.236035 0 -1.176064 0 -0.373673 -0.626413 0 2.262738 0
152
+ O O103 1 0.35145131 0.64379064 0.35604077 1 0 -0.692679 0 2.005763 0 0 -0.655188 0 2.249787 0 0 -0.678749 0 2.236313 0 -1.176831 0 -0.373539 -0.626416 0 2.263035 0
153
+ O O104 1 0.09748504 0.49708511 0.39599191 1 0 -0.739611 0 2.124982 0 0 -0.704404 0 2.397323 0 0 -0.72841 0 2.3814 0 -1.204018 0 -0.41148 -0.672046 0 2.408706 0
154
+ O O105 1 0.90250735 0.50287459 0.60404186 1 0 -0.739555 0 2.124778 0 0 -0.704366 0 2.397221 0 0 -0.728402 0 2.381306 0 -1.204089 0 -0.411539 -0.672062 0 2.408602 0
155
+ O O106 1 0.60503987 0.62503175 0.55268914 1 0 -0.91663 0 1.884506 0 0 -0.881405 0 2.066967 0 0 -0.900123 0 2.035418 0 -1.276895 0 -0.643367 -0.857633 0 2.094415 0
156
+ O O107 1 0.39494673 0.37499207 0.44730204 1 0 -0.916564 0 1.884728 0 0 -0.881358 0 2.066999 0 0 -0.900096 0 2.035458 0 -1.277173 0 -0.643369 -0.857563 0 2.094462 0
157
+ O O108 1 0.42081507 0.45576159 0.62144655 1 0 -0.79667 0 2.153848 0 0 -0.753956 0 2.415825 0 0 -0.779654 0 2.402388 0 -1.224619 0 -0.414188 -0.721469 0 2.42666 0
158
+ O O109 1 0.57917174 0.54424500 0.37856245 1 0 -0.796758 0 2.153555 0 0 -0.754045 0 2.415497 0 0 -0.779747 0 2.402082 0 -1.224373 0 -0.414265 -0.721557 0 2.426237 0
qmof_database/relaxed_structures/qmof-0e5d254.cif ADDED
@@ -0,0 +1,133 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MgH12C16(N5O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.54338194
5
+ _cell_length_b 9.75389100
6
+ _cell_length_c 12.11440137
7
+ _cell_angle_alpha 112.15996629
8
+ _cell_angle_beta 110.62989604
9
+ _cell_angle_gamma 89.99107857
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MgH12C16(N5O2)2
12
+ _chemical_formula_sum 'Mg2 H24 C32 N20 O8'
13
+ _cell_volume 864.66554619
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
+ Mg Mg0 1 0.54661270 0.24995156 0.00003893 1 0 1.416132 0 1.248327 0 0 1.308577 0 1.493975 0 0 1.333053 0 1.460555 0 0 0.823932 1.291767 0 1.516408 0
49
+ Mg Mg1 1 0.45338639 0.75004966 0.99996158 1 0 1.416101 0 1.248447 0 0 1.308551 0 1.494033 0 0 1.33303 0 1.460606 0 0 0.823916 1.29174 0 1.516464 0
50
+ H H2 1 0.29079788 0.26441133 0.16120829 1 0 0.133253 0 0.946253 0 0 0.138455 0 1.018093 0 0 0.141406 0 1.015833 0 0 0.127969 0.136383 0 1.019765 0
51
+ H H3 1 0.12990252 0.23560970 0.83886834 1 0 0.133871 0 0.945754 0 0 0.138896 0 1.017723 0 0 0.141884 0 1.0154 0 0 0.128039 0.136783 0 1.019459 0
52
+ H H4 1 0.70920122 0.73558989 0.83879305 1 0 0.133684 0 0.944829 0 0 0.138472 0 1.01809 0 0 0.141423 0 1.01583 0 0 0.12799 0.1364 0 1.019762 0
53
+ H H5 1 0.87010033 0.76439152 0.16113229 1 0 0.133837 0 0.945744 0 0 0.138931 0 1.017682 0 0 0.141886 0 1.015391 0 0 0.128049 0.136817 0 1.019419 0
54
+ H H6 1 0.09129004 0.15215904 0.05062259 1 0 0.135646 0 0.918817 0 0 0.141982 0 0.98795 0 0 0.144673 0 0.985784 0 0 0.131005 0.140053 0 0.989592 0
55
+ H H7 1 0.04100064 0.34793625 0.94953730 1 0 0.135808 0 0.918908 0 0 0.141886 0 0.988292 0 0 0.144584 0 0.986116 0 0 0.130968 0.139958 0 0.989914 0
56
+ H H8 1 0.90870780 0.84784218 0.94937762 1 0 0.136075 0 0.917313 0 0 0.142008 0 0.987946 0 0 0.144698 0 0.985782 0 0 0.131033 0.140079 0 0.989588 0
57
+ H H9 1 0.95899990 0.65206609 0.05046309 1 0 0.135851 0 0.918891 0 0 0.141924 0 0.98827 0 0 0.144621 0 0.986092 0 0 0.130975 0.139995 0 0.989892 0
58
+ H H10 1 0.55283699 0.25705056 0.56811107 1 0 0.110498 0 0.955642 0 0 0.119085 0 1.018778 0 0 0.121867 0 1.018905 0 0 0.107751 0.117164 0 1.01876 0
59
+ H H11 1 0.98454303 0.24259644 0.43187046 1 0 0.109571 0 0.95652 0 0 0.117999 0 1.019758 0 0 0.120853 0 1.019744 0 0 0.10726 0.116003 0 1.01988 0
60
+ H H12 1 0.44716403 0.74294730 0.43188893 1 0 0.110502 0 0.955739 0 0 0.119099 0 1.018786 0 0 0.121878 0 1.018915 0 0 0.107764 0.117178 0 1.018768 0
61
+ H H13 1 0.01545550 0.75740140 0.56812560 1 0 0.109588 0 0.956532 0 0 0.118024 0 1.019738 0 0 0.120871 0 1.01973 0 0 0.107267 0.116029 0 1.01986 0
62
+ H H14 1 0.65076800 0.31516482 0.80329874 1 0 0.080254 0 0.972408 0 0 0.081957 0 1.04659 0 0 0.08459 0 1.044377 0 0 0.116919 0.080079 0 1.048117 0
63
+ H H15 1 0.84724721 0.18429422 0.19664609 1 0 0.079698 0 0.973561 0 0 0.08169 0 1.047293 0 0 0.084271 0 1.045156 0 0 0.116705 0.079777 0 1.048937 0
64
+ H H16 1 0.34923571 0.68483417 0.19670144 1 0 0.080215 0 0.972439 0 0 0.081997 0 1.04656 0 0 0.084635 0 1.044333 0 0 0.116918 0.080087 0 1.048119 0
65
+ H H17 1 0.15274939 0.81570698 0.80335215 1 0 0.079726 0 0.973551 0 0 0.081709 0 1.047294 0 0 0.084291 0 1.045155 0 0 0.11671 0.079795 0 1.04894 0
66
+ H H18 1 0.24656173 0.02982995 0.74690832 1 0 0.081236 0 0.969682 0 0 0.084867 0 1.043072 0 0 0.087612 0 1.04053 0 0 0.115972 0.082578 0 1.045541 0
67
+ H H19 1 0.49961486 0.46999579 0.25316544 1 0 0.081582 0 0.96854 0 0 0.08477 0 1.042665 0 0 0.087556 0 1.040111 0 0 0.115935 0.082491 0 1.045109 0
68
+ H H20 1 0.75343967 0.97017015 0.25309161 1 0 0.081258 0 0.969687 0 0 0.084886 0 1.043103 0 0 0.087631 0 1.040559 0 0 0.115979 0.082596 0 1.04557 0
69
+ H H21 1 0.50038298 0.53000543 0.74683559 1 0 0.081588 0 0.968591 0 0 0.084758 0 1.0427 0 0 0.087544 0 1.040145 0 0 0.115938 0.082478 0 1.045144 0
70
+ H H22 1 0.12927116 0.95927010 0.50862384 1 0 0.110214 0 0.964714 0 0 0.115368 0 1.036399 0 0 0.118686 0 1.035099 0 0 0.106694 0.112942 0 1.037549 0
71
+ H H23 1 0.62054136 0.54064677 0.49147022 1 0 0.109811 0 0.965332 0 0 0.115148 0 1.036724 0 0 0.118465 0 1.035426 0 0 0.106895 0.112729 0 1.037855 0
72
+ H H24 1 0.87072880 0.04072888 0.49137622 1 0 0.110233 0 0.964763 0 0 0.115401 0 1.036399 0 0 0.118724 0 1.035097 0 0 0.106704 0.112975 0 1.037549 0
73
+ H H25 1 0.37946149 0.45935446 0.50853206 1 0 0.109801 0 0.965295 0 0 0.115144 0 1.036727 0 0 0.118462 0 1.035426 0 0 0.106893 0.112725 0 1.037857 0
74
+ C C26 1 0.30145005 0.03968814 0.03087763 1 0 0.741531 0 3.851412 0 0 0.685384 0 4.165397 0 0 0.718794 0 4.154844 0 0 0.232954 0.662732 0 4.171818 0
75
+ C C27 1 0.27078410 0.46034748 0.96910773 1 0 0.741136 0 3.853285 0 0 0.686066 0 4.165618 0 0 0.719433 0 4.1551 0 0 0.23267 0.663461 0 4.172023 0
76
+ C C28 1 0.69855173 0.96031422 0.96912720 1 0 0.742176 0 3.8491 0 0 0.685521 0 4.165018 0 0 0.718929 0 4.15447 0 0 0.233007 0.66287 0 4.171442 0
77
+ C C29 1 0.72921567 0.53965037 0.03089112 1 0 0.741069 0 3.853395 0 0 0.685976 0 4.165749 0 0 0.719346 0 4.155224 0 0 0.232609 0.66337 0 4.172154 0
78
+ C C30 1 0.21961211 0.15141358 0.11432600 1 0 -0.230083 0 3.58898 0 0 -0.288373 0 3.842458 0 0 -0.290182 0 3.846851 0 0 -0.046535 -0.287133 0 3.839665 0
79
+ C C31 1 0.10556463 0.34862550 0.88573441 1 0 -0.231157 0 3.587641 0 0 -0.289157 0 3.840521 0 0 -0.290948 0 3.84486 0 0 -0.046519 -0.287966 0 3.837865 0
80
+ C C32 1 0.78038466 0.84858878 0.88567758 1 0 -0.217307 0 3.597431 0 0 -0.288439 0 3.842349 0 0 -0.290245 0 3.846738 0 0 -0.046601 -0.287196 0 3.839553 0
81
+ C C33 1 0.89443697 0.65137571 0.11426508 1 0 -0.231229 0 3.587583 0 0 -0.289272 0 3.840478 0 0 -0.291037 0 3.844845 0 0 -0.046558 -0.28808 0 3.837822 0
82
+ C C34 1 0.25637118 0.08268119 0.38404187 1 0 0.235659 0 3.798518 0 0 0.218013 0 4.073773 0 0 0.224921 0 4.088747 0 0 0.217425 0.213351 0 4.06352 0
83
+ C C35 1 0.87222439 0.41712073 0.61597700 1 0 0.235379 0 3.799043 0 0 0.217711 0 4.074506 0 0 0.224648 0 4.089428 0 0 0.217651 0.213024 0 4.064309 0
84
+ C C36 1 0.74363003 0.91731780 0.61595933 1 0 0.237433 0 3.793 0 0 0.217993 0 4.073689 0 0 0.224903 0 4.088658 0 0 0.217376 0.213332 0 4.063439 0
85
+ C C37 1 0.12777683 0.58287824 0.38402172 1 0 0.235435 0 3.799015 0 0 0.217799 0 4.074493 0 0 0.224739 0 4.089415 0 0 0.217663 0.213118 0 4.064285 0
86
+ C C38 1 0.32955761 0.10626903 0.51946962 1 0 0.057982 0 3.796643 0 0 0.074106 0 4.023171 0 0 0.077119 0 4.04518 0 0 0.013743 0.072072 0 4.0081 0
87
+ C C39 1 0.80992632 0.39345195 0.48054585 1 0 0.057971 0 3.795414 0 0 0.073607 0 4.022801 0 0 0.076594 0 4.044826 0 0 0.013177 0.071579 0 4.007793 0
88
+ C C40 1 0.67044485 0.89372995 0.48053024 1 0 0.058063 0 3.796704 0 0 0.074126 0 4.023219 0 0 0.07714 0 4.045226 0 0 0.013795 0.07209 0 4.008151 0
89
+ C C41 1 0.19007239 0.60654703 0.51945307 1 0 0.057946 0 3.795384 0 0 0.073498 0 4.022883 0 0 0.07648 0 4.044915 0 0 0.01314 0.07147 0 4.007873 0
90
+ C C42 1 0.48105527 0.20430084 0.60390582 1 0 -0.1517 0 3.702991 0 0 -0.172636 0 3.952164 0 0 -0.180405 0 3.974495 0 0 -0.084348 -0.167483 0 3.937398 0
91
+ C C43 1 0.87700461 0.29535290 0.39608366 1 0 -0.150233 0 3.700173 0 0 -0.170634 0 3.949225 0 0 -0.178362 0 3.971507 0 0 -0.08339 -0.165466 0 3.934542 0
92
+ C C44 1 0.51894845 0.79569814 0.39609436 1 0 -0.151794 0 3.703194 0 0 -0.172734 0 3.952265 0 0 -0.180498 0 3.974592 0 0 -0.084419 -0.167579 0 3.937489 0
93
+ C C45 1 0.12299431 0.70464717 0.60391234 1 0 -0.150304 0 3.700178 0 0 -0.170701 0 3.949248 0 0 -0.178422 0 3.971534 0 0 -0.083407 -0.165533 0 3.934566 0
94
+ C C46 1 0.53581809 0.23690458 0.73464829 1 0 0.143591 0 3.69729 0 0 0.112658 0 3.957017 0 0 0.119365 0 3.973159 0 0 0.049343 0.108389 0 3.946254 0
95
+ C C47 1 0.80099404 0.26264589 0.26532245 1 0 0.143733 0 3.699733 0 0 0.112484 0 3.959739 0 0 0.119219 0 3.975832 0 0 0.049256 0.108195 0 3.949091 0
96
+ C C48 1 0.46418544 0.76309328 0.26535150 1 0 0.143573 0 3.697315 0 0 0.112574 0 3.957051 0 0 0.119282 0 3.973192 0 0 0.049309 0.10833 0 3.946298 0
97
+ C C49 1 0.19900092 0.73735307 0.73467471 1 0 0.143783 0 3.699779 0 0 0.112524 0 3.959761 0 0 0.119261 0 3.975848 0 0 0.049287 0.108235 0 3.949116 0
98
+ C C50 1 0.30985803 0.07810524 0.70314846 1 0 0.140377 0 3.705649 0 0 0.109789 0 3.96422 0 0 0.116461 0 3.980441 0 0 0.051011 0.10538 0 3.953707 0
99
+ C C51 1 0.60669503 0.42168032 0.29690345 1 0 0.140191 0 3.703517 0 0 0.109974 0 3.96211 0 0 0.116615 0 3.978326 0 0 0.050811 0.105521 0 3.951673 0
100
+ C C52 1 0.69014443 0.92189374 0.29685140 1 0 0.140318 0 3.705691 0 0 0.109729 0 3.964293 0 0 0.1164 0 3.980514 0 0 0.051004 0.105319 0 3.953779 0
101
+ C C53 1 0.39330406 0.57832091 0.70309789 1 0 0.140163 0 3.703577 0 0 0.109973 0 3.962099 0 0 0.116615 0 3.978314 0 0 0.050817 0.105521 0 3.951665 0
102
+ C C54 1 0.24526722 0.03886464 0.57085354 1 0 -0.145873 0 3.686261 0 0 -0.168915 0 3.937695 0 0 -0.175999 0 3.958321 0 0 -0.081823 -0.164063 0 3.923739 0
103
+ C C55 1 0.67432423 0.46097088 0.42921436 1 0 -0.144592 0 3.684875 0 0 -0.167444 0 3.936119 0 0 -0.174586 0 3.956842 0 0 -0.081359 -0.162543 0 3.922157 0
104
+ C C56 1 0.75473313 0.96113659 0.42914729 1 0 -0.145883 0 3.686386 0 0 -0.168924 0 3.937712 0 0 -0.176015 0 3.958345 0 0 -0.081847 -0.164071 0 3.923758 0
105
+ C C57 1 0.32567593 0.53902922 0.57078609 1 0 -0.144522 0 3.684795 0 0 -0.167354 0 3.936044 0 0 -0.174493 0 3.956767 0 0 -0.081334 -0.162452 0 3.922081 0
106
+ N N58 1 0.20483741 0.10912423 0.21301544 1 0 0.263324 0 3.544764 0 0 0.309951 0 3.822949 0 0 0.307317 0 3.84293 0 0 0.002986 0.311424 0 3.8098 0
107
+ N N59 1 0.99203735 0.39095902 0.78708024 1 0 0.265525 0 3.541306 0 0 0.312271 0 3.819354 0 0 0.309657 0 3.839319 0 0 0.004719 0.313734 0 3.806183 0
108
+ N N60 1 0.79516062 0.89087812 0.78698680 1 0 0.217279 0 3.609331 0 0 0.309871 0 3.822942 0 0 0.307237 0 3.842923 0 0 0.002961 0.311343 0 3.809797 0
109
+ N N61 1 0.00796676 0.60904219 0.21291906 1 0 0.265536 0 3.541198 0 0 0.312271 0 3.81928 0 0 0.309659 0 3.839236 0 0 0.004704 0.313732 0 3.806109 0
110
+ N N62 1 0.32209866 0.15470976 0.33122790 1 0 -0.282863 0 2.787435 0 0 -0.273195 0 3.053239 0 0 -0.27745 0 3.064782 0 0 -0.18617 -0.270221 0 3.045397 0
111
+ N N63 1 0.99090733 0.34518534 0.66879098 1 0 -0.283645 0 2.786402 0 0 -0.273781 0 3.052048 0 0 -0.27811 0 3.063625 0 0 -0.186595 -0.270835 0 3.044274 0
112
+ N N64 1 0.67790005 0.84528922 0.66877268 1 0 -0.268806 0 2.799655 0 0 -0.27312 0 3.053135 0 0 -0.277372 0 3.064668 0 0 -0.186142 -0.270147 0 3.045295 0
113
+ N N65 1 0.00909408 0.65481474 0.33120731 1 0 -0.283619 0 2.786282 0 0 -0.273754 0 3.051924 0 0 -0.278082 0 3.063497 0 0 -0.186569 -0.270809 0 3.044148 0
114
+ N N66 1 0.10478216 0.99588034 0.29840388 1 0 -0.262371 0 2.932411 0 0 -0.247338 0 3.223973 0 0 -0.254215 0 3.234645 0 0 -0.191393 -0.242576 0 3.21668 0
115
+ N N67 1 0.80634022 0.50400552 0.70167692 1 0 -0.262104 0 2.931947 0 0 -0.246949 0 3.223742 0 0 -0.253832 0 3.234384 0 0 -0.19121 -0.242188 0 3.21644 0
116
+ N N68 1 0.89521819 0.00412088 0.70159695 1 0 -0.260763 0 2.927022 0 0 -0.247303 0 3.22392 0 0 -0.254179 0 3.234597 0 0 -0.191385 -0.242542 0 3.216627 0
117
+ N N69 1 0.19366138 0.49599569 0.29832257 1 0 -0.262205 0 2.931981 0 0 -0.247042 0 3.223734 0 0 -0.253925 0 3.234375 0 0 -0.191246 -0.242282 0 3.216429 0
118
+ N N70 1 0.07411350 0.01334265 0.19044695 1 0 -0.08948 0 2.84922 0 0 -0.078165 0 3.129662 0 0 -0.075238 0 3.138979 0 0 -0.059324 -0.080135 0 3.123733 0
119
+ N N71 1 0.88378840 0.48667341 0.80969449 1 0 -0.090753 0 2.848437 0 0 -0.080062 0 3.129819 0 0 -0.07708 0 3.139009 0 0 -0.060635 -0.082022 0 3.123855 0
120
+ N N72 1 0.92588559 0.98665858 0.80955440 1 0 -0.075702 0 2.860599 0 0 -0.07818 0 3.129688 0 0 -0.07526 0 3.139018 0 0 -0.059306 -0.080145 0 3.123752 0
121
+ N N73 1 0.11621320 0.51332780 0.19030500 1 0 -0.090703 0 2.848274 0 0 -0.080008 0 3.129714 0 0 -0.077027 0 3.138906 0 0 -0.060612 -0.081968 0 3.12375 0
122
+ N N74 1 0.45050369 0.17820170 0.78530447 1 0 -0.372154 0 3.183641 0 0 -0.312722 0 3.434359 0 0 -0.324496 0 3.448199 0 0 -0.342406 -0.304883 0 3.425036 0
123
+ N N75 1 0.66516275 0.32147803 0.21471818 1 0 -0.372934 0 3.185862 0 0 -0.313599 0 3.436688 0 0 -0.325363 0 3.450508 0 0 -0.342506 -0.305804 0 3.427426 0
124
+ N N76 1 0.54949897 0.82179841 0.21469660 1 0 -0.372026 0 3.183628 0 0 -0.312596 0 3.434382 0 0 -0.324368 0 3.448222 0 0 -0.342342 -0.304754 0 3.425044 0
125
+ N N77 1 0.33483385 0.67852319 0.78528089 1 0 -0.372949 0 3.185945 0 0 -0.31362 0 3.436743 0 0 -0.325384 0 3.450564 0 0 -0.34253 -0.305826 0 3.427483 0
126
+ O O78 1 0.36174439 0.08756460 0.96857857 1 0 -0.71393 0 2.05647 0 0 -0.660519 0 2.311652 0 0 -0.684585 0 2.300116 0 0 -0.346817 -0.643407 0 2.318991 0
127
+ O O79 1 0.39319304 0.41249178 0.03157609 1 0 -0.713663 0 2.056781 0 0 -0.660744 0 2.311273 0 0 -0.684795 0 2.299731 0 0 -0.346944 -0.643717 0 2.318575 0
128
+ O O80 1 0.63825181 0.91243438 0.03142137 1 0 -0.713959 0 2.056367 0 0 -0.660564 0 2.311514 0 0 -0.68463 0 2.299975 0 0 -0.346824 -0.643452 0 2.318853 0
129
+ O O81 1 0.60680606 0.58750944 0.96842443 1 0 -0.7136 0 2.056773 0 0 -0.660706 0 2.311283 0 0 -0.684759 0 2.299738 0 0 -0.346916 -0.643679 0 2.318586 0
130
+ O O82 1 0.29459887 0.90880733 0.02728154 1 0 -0.693242 0 2.025432 0 0 -0.644252 0 2.271839 0 0 -0.667 0 2.260643 0 0 -0.346958 -0.628573 0 2.279136 0
131
+ O O83 1 0.26754562 0.59119321 0.97260827 1 0 -0.69321 0 2.026115 0 0 -0.644217 0 2.27168 0 0 -0.66702 0 2.260569 0 0 -0.346846 -0.628562 0 2.278948 0
132
+ O O84 1 0.70539983 0.09119167 0.97272234 1 0 -0.69269 0 2.023871 0 0 -0.644314 0 2.271739 0 0 -0.667046 0 2.260514 0 0 -0.346986 -0.628635 0 2.279038 0
133
+ O O85 1 0.73245492 0.40880913 0.02739377 1 0 -0.693158 0 2.026246 0 0 -0.644118 0 2.271758 0 0 -0.666921 0 2.260647 0 0 -0.346795 -0.628466 0 2.279031 0
qmof_database/relaxed_structures/qmof-0fa4d72.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_K3H3CN6O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.81357589
5
+ _cell_length_b 8.98949408
6
+ _cell_length_c 9.12220693
7
+ _cell_angle_alpha 66.73307019
8
+ _cell_angle_beta 92.27365024
9
+ _cell_angle_gamma 69.95785070
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural K3H3CN6O7
12
+ _chemical_formula_sum 'K6 H6 C2 N12 O14'
13
+ _cell_volume 541.49430028
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.28493207 0.37965262 0.04204178 1 0 0.891748 0 0.534583 0 0 0.822996 0 0.74971 0 0 0.841203 0 0.724379 0 0 0.888989 0.80962 0 0.767567 0
49
+ K K1 1 0.71506147 0.62035196 0.95795783 1 0 0.891746 0 0.534576 0 0 0.822981 0 0.749728 0 0 0.8412 0 0.724367 0 0 0.888978 0.809606 0 0.767586 0
50
+ K K2 1 0.07083484 0.26803357 0.72640913 1 0 0.89248 0 0.501363 0 0 0.820302 0 0.712987 0 0 0.837453 0 0.687483 0 0 0.841357 0.807854 0 0.730859 0
51
+ K K3 1 0.92917707 0.73194960 0.27359848 1 0 0.892483 0 0.501377 0 0 0.820295 0 0.713006 0 0 0.83748 0 0.687446 0 0 0.841349 0.807839 0 0.730877 0
52
+ K K4 1 0.45906037 0.79274456 0.46027938 1 0 0.915757 0 0.467124 0 0 0.851039 0 0.665609 0 0 0.867077 0 0.641366 0 0 0.849465 0.839298 0 0.682708 0
53
+ K K5 1 0.54093726 0.20726649 0.53972195 1 0 0.915738 0 0.467134 0 0 0.851047 0 0.665576 0 0 0.867087 0 0.641331 0 0 0.849449 0.839284 0 0.682739 0
54
+ H H6 1 0.01074126 0.00094248 0.36442651 1 0 0.074783 0 0.994958 0 0 0.066688 0 1.089307 0 0 0.069867 0 1.085865 0 0 0.154735 0.064207 0 1.092042 0
55
+ H H7 1 0.98925673 0.99905662 0.63556995 1 0 0.074818 0 0.994931 0 0 0.066703 0 1.089294 0 0 0.069883 0 1.085847 0 0 0.154744 0.064221 0 1.09203 0
56
+ H H8 1 0.71979324 0.47280498 0.36981093 1 0 0.402365 0 0.918912 0 0 0.369276 0 0.988073 0 0 0.380509 0 0.971672 0 0 0.289088 0.361465 0 0.99948 0
57
+ H H9 1 0.28020164 0.52719548 0.63018384 1 0 0.402351 0 0.918943 0 0 0.369259 0 0.988109 0 0 0.380492 0 0.971706 0 0 0.289086 0.36145 0 0.999513 0
58
+ H H10 1 0.54052594 0.58328387 0.23444285 1 0 0.418336 0 0.850137 0 0 0.400274 0 0.903977 0 0 0.40945 0 0.890329 0 0 0.3208 0.393703 0 0.913799 0
59
+ H H11 1 0.45946754 0.41672065 0.76555459 1 0 0.418368 0 0.850125 0 0 0.400296 0 0.903957 0 0 0.409475 0 0.890304 0 0 0.320785 0.393724 0 0.91378 0
60
+ C C12 1 0.94602305 0.14051993 0.27602944 1 0 0.103402 0 3.663815 0 0 0.037231 0 3.941036 0 0 0.045208 0 3.951881 0 0 0.217728 0.031727 0 3.934479 0
61
+ C C13 1 0.05397291 0.85947799 0.72396969 1 0 0.103374 0 3.663749 0 0 0.037239 0 3.94094 0 0 0.04522 0 3.951779 0 0 0.217739 0.031733 0 3.934392 0
62
+ N N14 1 0.74548311 0.18492894 0.24319115 1 0 0.235273 0 3.70277 0 0 0.274152 0 3.997669 0 0 0.275959 0 4.013213 0 0 -0.08328 0.272501 0 3.987116 0
63
+ N N15 1 0.25451406 0.81506886 0.75680475 1 0 0.235262 0 3.702724 0 0 0.274144 0 3.99763 0 0 0.275948 0 4.013175 0 0 -0.08327 0.272499 0 3.98707 0
64
+ N N16 1 0.70357767 0.04557435 0.31198107 1 0 -0.054781 0 3.110493 0 0 -0.05541 0 3.427309 0 0 -0.039948 0 3.428602 0 0 -0.213071 -0.06568 0 3.427254 0
65
+ N N17 1 0.29641914 0.95442490 0.68801970 1 0 -0.054827 0 3.110559 0 0 -0.055459 0 3.427372 0 0 -0.039988 0 3.428657 0 0 -0.213132 -0.065738 0 3.427333 0
66
+ N N18 1 0.97695727 0.25034814 0.35202381 1 0 0.217722 0 3.619709 0 0 0.251254 0 3.924002 0 0 0.251095 0 3.937318 0 0 -0.053419 0.250512 0 3.915278 0
67
+ N N19 1 0.02303866 0.74964975 0.64797423 1 0 0.217711 0 3.619712 0 0 0.251233 0 3.924019 0 0 0.251074 0 3.937337 0 0 -0.053419 0.250489 0 3.915299 0
68
+ N N20 1 0.11459868 0.30072437 0.31911157 1 0 -0.00628 0 3.133735 0 0 -0.014911 0 3.460406 0 0 0.001929 0 3.461574 0 0 -0.165332 -0.025457 0 3.459426 0
69
+ N N21 1 0.88539858 0.69927351 0.68088759 1 0 -0.006231 0 3.133683 0 0 -0.014866 0 3.460359 0 0 0.001972 0 3.461526 0 0 -0.165321 -0.025419 0 3.459389 0
70
+ N N22 1 0.02857047 0.15506574 0.13443428 1 0 0.198939 0 3.713524 0 0 0.2372 0 4.016776 0 0 0.23476 0 4.035574 0 0 -0.096773 0.238168 0 4.004079 0
71
+ N N23 1 0.97142738 0.84493731 0.86556272 1 0 0.198837 0 3.713519 0 0 0.2371 0 4.01678 0 0 0.234659 0 4.035577 0 0 -0.096825 0.238066 0 4.004094 0
72
+ N N24 1 0.16083938 0.00167758 0.15599217 1 0 -0.058624 0 3.107959 0 0 -0.061062 0 3.433752 0 0 -0.044711 0 3.434595 0 0 -0.159962 -0.07135 0 3.433142 0
73
+ N N25 1 0.83917568 0.99833164 0.84401226 1 0 -0.058426 0 3.107672 0 0 -0.06087 0 3.433458 0 0 -0.044516 0 3.434299 0 0 -0.159788 -0.071143 0 3.432821 0
74
+ O O26 1 0.62714956 0.34638758 0.16129645 1 0 -0.587401 0 1.812298 0 0 -0.559792 0 2.05369 0 0 -0.580197 0 2.050551 0 0 -0.363333 -0.545517 0 2.055688 0
75
+ O O27 1 0.37284864 0.65360761 0.83870164 1 0 -0.587451 0 1.812263 0 0 -0.559835 0 2.053643 0 0 -0.580247 0 2.050512 0 0 -0.363377 -0.545558 0 2.055636 0
76
+ O O28 1 0.52801353 0.08070384 0.29114878 1 0 -0.5471 0 1.988952 0 0 -0.514093 0 2.259463 0 0 -0.533258 0 2.255191 0 0 -0.390564 -0.50039 0 2.261775 0
77
+ O O29 1 0.47198286 0.91929681 0.70885469 1 0 -0.547021 0 1.988926 0 0 -0.514023 0 2.259456 0 0 -0.533177 0 2.255149 0 0 -0.390504 -0.500322 0 2.261778 0
78
+ O O30 1 0.87939111 0.26672405 0.46386623 1 0 -0.604558 0 1.881375 0 0 -0.566197 0 2.129046 0 0 -0.588075 0 2.125308 0 0 -0.321808 -0.550841 0 2.131554 0
79
+ O O31 1 0.12060535 0.73327256 0.53613345 1 0 -0.60457 0 1.881452 0 0 -0.566155 0 2.129052 0 0 -0.588037 0 2.125315 0 0 -0.32181 -0.550798 0 2.131553 0
80
+ O O32 1 0.15199583 0.37576568 0.40294550 1 0 -0.528323 0 1.92337 0 0 -0.494935 0 2.189493 0 0 -0.509891 0 2.180016 0 0 -0.348771 -0.484558 0 2.19571 0
81
+ O O33 1 0.84800246 0.62422960 0.59705584 1 0 -0.528346 0 1.923336 0 0 -0.494966 0 2.189467 0 0 -0.509919 0 2.17999 0 0 -0.348762 -0.484586 0 2.19568 0
82
+ O O34 1 0.97406314 0.30250025 0.00168430 1 0 -0.638908 0 1.825403 0 0 -0.61263 0 2.078814 0 0 -0.636224 0 2.078514 0 0 -0.423163 -0.596059 0 2.078745 0
83
+ O O35 1 0.02593282 0.69749767 0.99831482 1 0 -0.638919 0 1.825378 0 0 -0.612619 0 2.078739 0 0 -0.636218 0 2.078443 0 0 -0.42316 -0.596042 0 2.078672 0
84
+ O O36 1 0.23578042 0.00754554 0.03427091 1 0 -0.427122 0 1.898694 0 0 -0.404881 0 2.146039 0 0 -0.416635 0 2.138637 0 0 -0.254057 -0.396078 0 2.150395 0
85
+ O O37 1 0.76425170 0.99246332 0.96574148 1 0 -0.427192 0 1.89839 0 0 -0.404947 0 2.145727 0 0 -0.416703 0 2.138322 0 0 -0.254174 -0.396149 0 2.150086 0
86
+ O O38 1 0.62428258 0.59582407 0.30662944 1 0 -0.897703 0 1.774991 0 0 -0.846524 0 1.930311 0 0 -0.865623 0 1.899796 0 0 -0.688608 -0.833134 0 1.951632 0
87
+ O O39 1 0.37571418 0.40417513 0.69336916 1 0 -0.897714 0 1.775005 0 0 -0.846537 0 1.930297 0 0 -0.865633 0 1.899782 0 0 -0.688606 -0.833147 0 1.951621 0
qmof_database/relaxed_structures/qmof-150730f.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH6C8(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.73382692
5
+ _cell_length_b 8.73379981
6
+ _cell_length_c 12.18083725
7
+ _cell_angle_alpha 90.00042689
8
+ _cell_angle_beta 90.00002394
9
+ _cell_angle_gamma 96.26186547
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH6C8(N2O)2
12
+ _chemical_formula_sum 'Cd4 H24 C32 N16 O8'
13
+ _cell_volume 923.60461521
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 0.00000009 0.49999880 0.76130713 1 0 1.084974 0 1.751849 0 0 0.896485 0 2.206716 0 0 0.951847 0 2.158245 0 0 0.776379 0.857432 0 2.239618 0
49
+ Cd Cd1 1 0.50000093 0.00000009 0.26130560 1 0 1.084941 0 1.75188 0 0 0.896449 0 2.206753 0 0 0.951815 0 2.158281 0 0 0.776368 0.857402 0 2.239663 0
50
+ Cd Cd2 1 0.99999488 0.00000045 0.15785712 1 0 1.09446 0 1.656258 0 0 0.886621 0 2.093531 0 0 0.939071 0 2.052006 0 0 0.80718 0.849597 0 2.121778 0
51
+ Cd Cd3 1 0.99999939 0.99999795 0.65785663 1 0 1.09448 0 1.656235 0 0 0.886662 0 2.093481 0 0 0.93911 0 2.051959 0 0 0.807194 0.84964 0 2.121726 0
52
+ H H4 1 0.59524418 0.29592910 0.42371642 1 0 0.090704 0 0.966156 0 0 0.103213 0 1.025091 0 0 0.105612 0 1.023847 0 0 0.109844 0.10148 0 1.026075 0
53
+ H H5 1 0.40475767 0.70406988 0.42371503 1 0 0.090697 0 0.966158 0 0 0.103208 0 1.02509 0 0 0.105607 0 1.023846 0 0 0.109832 0.101474 0 1.026072 0
54
+ H H6 1 0.70407010 0.40475806 0.92371602 1 0 0.090713 0 0.966154 0 0 0.103224 0 1.025079 0 0 0.105622 0 1.023837 0 0 0.109845 0.101491 0 1.026063 0
55
+ H H7 1 0.29592906 0.59524498 0.92371647 1 0 0.090661 0 0.966146 0 0 0.103175 0 1.025084 0 0 0.105573 0 1.023842 0 0 0.10984 0.101443 0 1.026068 0
56
+ H H8 1 0.75814036 0.26227833 0.61707991 1 0 0.106274 0 0.971195 0 0 0.116105 0 1.032734 0 0 0.118906 0 1.030778 0 0 0.111065 0.114068 0 1.034198 0
57
+ H H9 1 0.24185848 0.73772378 0.61707865 1 0 0.106273 0 0.971195 0 0 0.116104 0 1.032737 0 0 0.118906 0 1.03078 0 0 0.11105 0.114069 0 1.034205 0
58
+ H H10 1 0.73772127 0.24186084 0.11707810 1 0 0.106252 0 0.971143 0 0 0.116071 0 1.032718 0 0 0.118872 0 1.030762 0 0 0.111042 0.114013 0 1.034204 0
59
+ H H11 1 0.26227413 0.75814517 0.11707859 1 0 0.106211 0 0.971272 0 0 0.116101 0 1.032745 0 0 0.118903 0 1.030788 0 0 0.11105 0.114065 0 1.034215 0
60
+ H H12 1 0.82542413 0.48159435 0.39295881 1 0 0.113069 0 0.967273 0 0 0.121831 0 1.030819 0 0 0.123998 0 1.030817 0 0 0.122405 0.120252 0 1.030933 0
61
+ H H13 1 0.17457871 0.51840317 0.39295963 1 0 0.113034 0 0.967205 0 0 0.121775 0 1.030777 0 0 0.123941 0 1.030779 0 0 0.122401 0.120197 0 1.030895 0
62
+ H H14 1 0.51840372 0.17457567 0.89296051 1 0 0.11304 0 0.967223 0 0 0.121799 0 1.030781 0 0 0.123967 0 1.030779 0 0 0.1224 0.120223 0 1.030902 0
63
+ H H15 1 0.48159578 0.82541900 0.89295569 1 0 0.113028 0 0.967203 0 0 0.121764 0 1.030791 0 0 0.12393 0 1.030793 0 0 0.122392 0.120187 0 1.030913 0
64
+ H H16 1 0.97687076 0.63736137 0.21755751 1 0 0.095597 0 0.969173 0 0 0.106015 0 1.029495 0 0 0.108202 0 1.029033 0 0 0.114467 0.104411 0 1.029963 0
65
+ H H17 1 0.02313199 0.36263660 0.21755827 1 0 0.095621 0 0.969191 0 0 0.106067 0 1.029464 0 0 0.108253 0 1.029003 0 0 0.114485 0.104461 0 1.029929 0
66
+ H H18 1 0.36263611 0.02312624 0.71755835 1 0 0.095633 0 0.969183 0 0 0.106038 0 1.029514 0 0 0.108232 0 1.029043 0 0 0.114482 0.104435 0 1.02998 0
67
+ H H19 1 0.63736133 0.97687230 0.71755931 1 0 0.095623 0 0.969187 0 0 0.106029 0 1.029515 0 0 0.108235 0 1.02903 0 0 0.114476 0.104425 0 1.029984 0
68
+ H H20 1 0.59958919 0.58925680 0.51989779 1 0 0.100801 0 0.925553 0 0 0.115442 0 0.983813 0 0 0.117465 0 0.981754 0 0 0.116844 0.11391 0 0.985452 0
69
+ H H21 1 0.40040960 0.41074544 0.51989728 1 0 0.100798 0 0.925549 0 0 0.115453 0 0.983787 0 0 0.117479 0 0.981722 0 0 0.116846 0.113921 0 0.985426 0
70
+ H H22 1 0.41074087 0.40041164 0.01989961 1 0 0.100795 0 0.92558 0 0 0.11543 0 0.983825 0 0 0.117454 0 0.981763 0 0 0.116845 0.113898 0 0.985465 0
71
+ H H23 1 0.58925612 0.59958762 0.01989442 1 0 0.100777 0 0.925544 0 0 0.115428 0 0.983799 0 0 0.117455 0 0.981733 0 0 0.116851 0.113896 0 0.985437 0
72
+ H H24 1 0.64635204 0.78314492 0.56258915 1 0 0.109784 0 0.939335 0 0 0.119527 0 1.007052 0 0 0.121214 0 1.007288 0 0 0.121897 0.118297 0 1.006969 0
73
+ H H25 1 0.35365266 0.21685901 0.56259004 1 0 0.10981 0 0.939332 0 0 0.119513 0 1.00708 0 0 0.121197 0 1.007316 0 0 0.121902 0.118284 0 1.006994 0
74
+ H H26 1 0.21685483 0.35364964 0.06258946 1 0 0.109788 0 0.939322 0 0 0.119496 0 1.007061 0 0 0.12118 0 1.007298 0 0 0.121887 0.118268 0 1.006973 0
75
+ H H27 1 0.78314191 0.64634662 0.06258622 1 0 0.109794 0 0.939269 0 0 0.119511 0 1.007015 0 0 0.121198 0 1.00725 0 0 0.121899 0.118281 0 1.006928 0
76
+ C C28 1 0.66542680 0.20707341 0.44901823 1 0 -0.025854 0 3.799031 0 0 -0.056662 0 4.062418 0 0 -0.056016 0 4.084403 0 0 -0.023854 -0.057104 0 4.047457 0
77
+ C C29 1 0.33457405 0.79292697 0.44901647 1 0 -0.025828 0 3.799053 0 0 -0.056635 0 4.062436 0 0 -0.055988 0 4.08442 0 0 -0.023827 -0.057078 0 4.047476 0
78
+ C C30 1 0.79292492 0.33457243 0.94901624 1 0 -0.025795 0 3.799059 0 0 -0.0566 0 4.062434 0 0 -0.055952 0 4.084422 0 0 -0.023832 -0.057053 0 4.047477 0
79
+ C C31 1 0.20707188 0.66542968 0.94901704 1 0 -0.025738 0 3.798941 0 0 -0.056544 0 4.062333 0 0 -0.055897 0 4.08432 0 0 -0.023816 -0.05699 0 4.047378 0
80
+ C C32 1 0.25514276 0.81159562 0.54534650 1 0 -0.001243 0 3.757362 0 0 -0.032423 0 4.015593 0 0 -0.029319 0 4.034879 0 0 -0.018547 -0.034467 0 4.002524 0
81
+ C C33 1 0.74485689 0.18840345 0.54534655 1 0 -0.001191 0 3.75746 0 0 -0.032365 0 4.015685 0 0 -0.029262 0 4.034976 0 0 -0.018496 -0.034412 0 4.002614 0
82
+ C C34 1 0.18840221 0.74485943 0.04534702 1 0 -0.001198 0 3.75738 0 0 -0.032424 0 4.015596 0 0 -0.029319 0 4.034881 0 0 -0.018543 -0.034472 0 4.002538 0
83
+ C C35 1 0.81159515 0.25514355 0.04534416 1 0 -0.001234 0 3.757508 0 0 -0.032412 0 4.015747 0 0 -0.02931 0 4.035038 0 0 -0.018543 -0.034438 0 4.002688 0
84
+ C C36 1 0.22185996 0.00217363 0.43526240 1 0 0.244362 0 3.831294 0 0 0.217384 0 4.105296 0 0 0.228967 0 4.122473 0 0 0.186509 0.209627 0 4.093469 0
85
+ C C37 1 0.77814076 0.99782545 0.43526270 1 0 0.244406 0 3.831321 0 0 0.217429 0 4.105347 0 0 0.229014 0 4.122521 0 0 0.186532 0.209671 0 4.093514 0
86
+ C C38 1 0.99782496 0.77814308 0.93526061 1 0 0.244399 0 3.831343 0 0 0.217392 0 4.105388 0 0 0.22897 0 4.12257 0 0 0.186486 0.209638 0 4.093547 0
87
+ C C39 1 0.00217536 0.22186009 0.93526225 1 0 0.244429 0 3.831305 0 0 0.217445 0 4.105296 0 0 0.22903 0 4.122469 0 0 0.186519 0.209686 0 4.093464 0
88
+ C C40 1 0.82329432 0.85435388 0.38953476 1 0 0.235862 0 3.701341 0 0 0.201285 0 3.97455 0 0 0.215228 0 3.987008 0 0 0.220621 0.192013 0 3.966025 0
89
+ C C41 1 0.17670589 0.14564012 0.38953358 1 0 0.235892 0 3.701289 0 0 0.201343 0 3.974449 0 0 0.215288 0 3.986906 0 0 0.220604 0.192052 0 3.965948 0
90
+ C C42 1 0.14564311 0.17670417 0.88953377 1 0 0.235787 0 3.701507 0 0 0.201281 0 3.974611 0 0 0.215224 0 3.987066 0 0 0.220596 0.192001 0 3.966095 0
91
+ C C43 1 0.85435692 0.82329622 0.88953315 1 0 0.235914 0 3.701327 0 0 0.201379 0 3.974485 0 0 0.215325 0 3.986941 0 0 0.220652 0.192104 0 3.965959 0
92
+ C C44 1 0.84004680 0.60269950 0.37131120 1 0 -0.039723 0 3.661575 0 0 -0.08052 0 3.917377 0 0 -0.077797 0 3.934959 0 0 0.006728 -0.082335 0 3.905633 0
93
+ C C45 1 0.15995463 0.39729547 0.37130972 1 0 -0.03954 0 3.66143 0 0 -0.080316 0 3.917243 0 0 -0.077592 0 3.934825 0 0 0.006773 -0.082134 0 3.905505 0
94
+ C C46 1 0.39729806 0.15995261 0.87131088 1 0 -0.039601 0 3.661498 0 0 -0.080396 0 3.917296 0 0 -0.077671 0 3.93488 0 0 0.006787 -0.082214 0 3.905559 0
95
+ C C47 1 0.60270287 0.84004530 0.87130863 1 0 -0.039555 0 3.661444 0 0 -0.080329 0 3.917238 0 0 -0.077606 0 3.934824 0 0 0.006784 -0.082151 0 3.905508 0
96
+ C C48 1 0.91496791 0.68096295 0.28590596 1 0 -0.002256 0 3.77684 0 0 -0.034209 0 4.042186 0 0 -0.03293 0 4.06254 0 0 -0.006649 -0.035111 0 4.028464 0
97
+ C C49 1 0.08503370 0.31903457 0.28590486 1 0 -0.002384 0 3.776919 0 0 -0.034353 0 4.042265 0 0 -0.033072 0 4.062618 0 0 -0.006675 -0.035251 0 4.028536 0
98
+ C C50 1 0.31903455 0.08503088 0.78590602 1 0 -0.002346 0 3.776967 0 0 -0.034283 0 4.042321 0 0 -0.033012 0 4.062669 0 0 -0.006691 -0.035185 0 4.028597 0
99
+ C C51 1 0.68096311 0.91496954 0.78590502 1 0 -0.002317 0 3.77684 0 0 -0.034252 0 4.042172 0 0 -0.032991 0 4.062516 0 0 -0.006666 -0.03515 0 4.02845 0
100
+ C C52 1 0.69503356 0.67879373 0.53552013 1 0 -0.143251 0 3.637509 0 0 -0.204287 0 3.887189 0 0 -0.204464 0 3.892909 0 0 -0.048743 -0.204075 0 3.883223 0
101
+ C C53 1 0.30496733 0.32120640 0.53551828 1 0 -0.143272 0 3.637646 0 0 -0.204264 0 3.88728 0 0 -0.204436 0 3.892998 0 0 -0.048744 -0.204053 0 3.883312 0
102
+ C C54 1 0.32120631 0.30496848 0.03551977 1 0 -0.143248 0 3.63766 0 0 -0.2042 0 3.887242 0 0 -0.204374 0 3.892961 0 0 -0.048741 -0.20399 0 3.883274 0
103
+ C C55 1 0.67879186 0.69503097 0.03551677 1 0 -0.143174 0 3.637571 0 0 -0.204187 0 3.887231 0 0 -0.204361 0 3.892953 0 0 -0.048723 -0.203974 0 3.883258 0
104
+ C C56 1 0.79802026 0.62438172 0.62557538 1 0 0.659157 0 3.902507 0 0 0.61366 0 4.198504 0 0 0.64643 0 4.193598 0 0 0.190001 0.591465 0 4.200929 0
105
+ C C57 1 0.20197953 0.37561819 0.62557462 1 0 0.658998 0 3.90262 0 0 0.61352 0 4.198596 0 0 0.646286 0 4.193696 0 0 0.189902 0.591326 0 4.20102 0
106
+ C C58 1 0.37561587 0.20198116 0.12557489 1 0 0.658949 0 3.902615 0 0 0.613434 0 4.198628 0 0 0.646204 0 4.193725 0 0 0.189866 0.591236 0 4.201059 0
107
+ C C59 1 0.62438246 0.79801923 0.12557242 1 0 0.658954 0 3.902689 0 0 0.613464 0 4.198694 0 0 0.646227 0 4.193803 0 0 0.18985 0.59127 0 4.201119 0
108
+ N N60 1 0.68670604 0.08678077 0.37997832 1 0 -0.443551 0 3.258517 0 0 -0.367568 0 3.535713 0 0 -0.389595 0 3.553912 0 0 -0.37649 -0.352318 0 3.522849 0
109
+ N N61 1 0.31329677 0.91321662 0.37997802 1 0 -0.443492 0 3.258534 0 0 -0.367504 0 3.535704 0 0 -0.389533 0 3.55391 0 0 -0.376436 -0.352248 0 3.522835 0
110
+ N N62 1 0.91321816 0.31329660 0.87997826 1 0 -0.443508 0 3.258467 0 0 -0.367528 0 3.535655 0 0 -0.389552 0 3.553849 0 0 -0.376431 -0.352268 0 3.522781 0
111
+ N N63 1 0.08678332 0.68670716 0.87997749 1 0 -0.443541 0 3.258523 0 0 -0.367554 0 3.535722 0 0 -0.389578 0 3.553923 0 0 -0.376455 -0.352296 0 3.522849 0
112
+ N N64 1 0.18376064 0.94423195 0.53663481 1 0 -0.444041 0 3.213989 0 0 -0.3631 0 3.490025 0 0 -0.384892 0 3.506002 0 0 -0.367561 -0.348046 0 3.478733 0
113
+ N N65 1 0.81623807 0.05576931 0.53663580 1 0 -0.444035 0 3.214197 0 0 -0.363092 0 3.49023 0 0 -0.384887 0 3.506212 0 0 -0.367579 -0.348042 0 3.478941 0
114
+ N N66 1 0.05576773 0.81624089 0.03663515 1 0 -0.444059 0 3.214055 0 0 -0.363113 0 3.490125 0 0 -0.384905 0 3.506104 0 0 -0.367541 -0.348063 0 3.478837 0
115
+ N N67 1 0.94422962 0.18376200 0.03663441 1 0 -0.444082 0 3.214152 0 0 -0.363139 0 3.490192 0 0 -0.384934 0 3.506172 0 0 -0.367572 -0.348089 0 3.478899 0
116
+ N N68 1 0.78131595 0.71252785 0.43504684 1 0 -0.058628 0 3.564634 0 0 0.028644 0 3.780269 0 0 0.014998 0 3.804761 0 0 -0.23408 0.037663 0 3.763664 0
117
+ N N69 1 0.21868570 0.28746895 0.43504726 1 0 -0.0587 0 3.564616 0 0 0.028557 0 3.780241 0 0 0.014911 0 3.804731 0 0 -0.234119 0.037585 0 3.763636 0
118
+ N N70 1 0.28747156 0.21868495 0.93504719 1 0 -0.058633 0 3.564699 0 0 0.028602 0 3.780304 0 0 0.014955 0 3.804795 0 0 -0.234094 0.037631 0 3.763693 0
119
+ N N71 1 0.71252844 0.78131477 0.93504549 1 0 -0.05876 0 3.564728 0 0 0.028503 0 3.780363 0 0 0.014856 0 3.804853 0 0 -0.234111 0.037532 0 3.76375 0
120
+ N N72 1 0.90379517 0.83622555 0.29735551 1 0 -0.409746 0 3.22015 0 0 -0.340794 0 3.500281 0 0 -0.361078 0 3.517165 0 0 -0.350924 -0.326755 0 3.488343 0
121
+ N N73 1 0.09620750 0.16377096 0.29735604 1 0 -0.409721 0 3.220225 0 0 -0.340781 0 3.500342 0 0 -0.361065 0 3.517222 0 0 -0.350898 -0.326735 0 3.488401 0
122
+ N N74 1 0.16377396 0.09620375 0.79735598 1 0 -0.409735 0 3.22034 0 0 -0.340817 0 3.500447 0 0 -0.361107 0 3.51735 0 0 -0.350916 -0.326776 0 3.488509 0
123
+ N N75 1 0.83622717 0.90379684 0.79735579 1 0 -0.409754 0 3.220169 0 0 -0.340836 0 3.500319 0 0 -0.361119 0 3.517203 0 0 -0.350934 -0.326797 0 3.488381 0
124
+ O O76 1 0.93861146 0.68229060 0.62600164 1 0 -0.658936 0 2.005322 0 0 -0.594528 0 2.260683 0 0 -0.624034 0 2.252344 0 0 -0.331904 -0.573906 0 2.265702 0
125
+ O O77 1 0.06138855 0.31771163 0.62599970 1 0 -0.658906 0 2.005397 0 0 -0.594526 0 2.260785 0 0 -0.624031 0 2.252449 0 0 -0.331935 -0.573901 0 2.265799 0
126
+ O O78 1 0.31771177 0.06138896 0.12599976 1 0 -0.65886 0 2.005359 0 0 -0.594472 0 2.260767 0 0 -0.623979 0 2.252429 0 0 -0.331898 -0.573844 0 2.265783 0
127
+ O O79 1 0.68228645 0.93861028 0.12599807 1 0 -0.658851 0 2.005431 0 0 -0.594454 0 2.260808 0 0 -0.623958 0 2.252475 0 0 -0.331899 -0.573827 0 2.26582 0
128
+ O O80 1 0.74019860 0.52350035 0.69243093 1 0 -0.618226 0 1.892199 0 0 -0.560694 0 2.11325 0 0 -0.586482 0 2.103835 0 0 -0.333482 -0.542717 0 2.11908 0
129
+ O O81 1 0.25980464 0.47649917 0.69243320 1 0 -0.618068 0 1.892104 0 0 -0.560565 0 2.113166 0 0 -0.586352 0 2.103754 0 0 -0.333341 -0.542589 0 2.118998 0
130
+ O O82 1 0.47649797 0.25980557 0.19243336 1 0 -0.618058 0 1.892101 0 0 -0.560536 0 2.113177 0 0 -0.586326 0 2.103765 0 0 -0.333334 -0.542553 0 2.119009 0
131
+ O O83 1 0.52350151 0.74019440 0.19242973 1 0 -0.618104 0 1.892087 0 0 -0.560595 0 2.113163 0 0 -0.586382 0 2.103755 0 0 -0.333351 -0.542616 0 2.118993 0
qmof_database/relaxed_structures/qmof-1a922d4.cif ADDED
@@ -0,0 +1,120 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuPH19C21IN
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.21864297
5
+ _cell_length_b 9.17730233
6
+ _cell_length_c 14.20041138
7
+ _cell_angle_alpha 79.07030661
8
+ _cell_angle_beta 76.91669862
9
+ _cell_angle_gamma 63.77122083
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuPH19C21IN
12
+ _chemical_formula_sum 'Cu2 P2 H38 C42 I2 N2'
13
+ _cell_volume 930.91575490
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 0.48467489 0.33614201 0.58086420 1 0 0.354813 0.130479 0 2.679688 0
34
+ Cu Cu1 1 0.51532574 0.66385542 0.41913563 1 0 0.354809 0.130474 0 2.679718 0
35
+ P P2 1 0.51319077 0.33731666 0.73227462 1 0 -0.035058 0.219048 0 4.232401 0
36
+ P P3 1 0.48680927 0.66268199 0.26772444 1 0 -0.035005 0.219077 0 4.232516 0
37
+ H H4 1 0.24940800 0.91607308 0.54897731 1 0 0.1038 0.094616 0 1.041013 0
38
+ H H5 1 0.75059339 0.08392802 0.45102058 1 0 0.103781 0.094596 0 1.04101 0
39
+ H H6 1 0.21818212 0.18759892 0.69656835 1 0 0.091526 0.140158 0 1.018589 0
40
+ H H7 1 0.78182361 0.81240094 0.30343334 1 0 0.091532 0.140169 0 1.018648 0
41
+ H H8 1 0.07386760 0.15095318 0.63625481 1 0 0.088404 0.142619 0 1.025624 0
42
+ H H9 1 0.92613063 0.84904667 0.36374716 1 0 0.0884 0.142601 0 1.025667 0
43
+ H H10 1 0.12763051 0.32344582 0.59609872 1 0 0.081806 0.138857 0 1.037221 0
44
+ H H11 1 0.87237329 0.67655283 0.40390125 1 0 0.081793 0.138849 0 1.037145 0
45
+ H H12 1 0.50101553 0.12460905 0.92144396 1 0 0.093926 0.089662 0 1.045325 0
46
+ H H13 1 0.49898452 0.87538959 0.07855721 1 0 0.093929 0.089669 0 1.045329 0
47
+ H H14 1 0.23562548 0.12024498 0.04719064 1 0 0.093663 0.087591 0 1.051797 0
48
+ H H15 1 0.76437332 0.87975365 0.95281070 1 0 0.093677 0.087584 0 1.051784 0
49
+ H H16 1 0.91828532 0.31160499 0.02453264 1 0 0.097464 0.091091 0 1.029996 0
50
+ H H17 1 0.08171474 0.68839365 0.97546853 1 0 0.097451 0.091105 0 1.03 0
51
+ H H18 1 0.86157993 0.50610605 0.87361198 1 0 0.096463 0.094102 0 1.032088 0
52
+ H H19 1 0.13842081 0.49389380 0.12639037 1 0 0.096487 0.094149 0 1.032091 0
53
+ H H20 1 0.12468782 0.50645398 0.74695832 1 0 0.092273 0.094345 0 1.043587 0
54
+ H H21 1 0.87531291 0.49354587 0.25304332 1 0 0.092269 0.094353 0 1.043615 0
55
+ H H22 1 0.40917456 0.48433967 0.91963126 1 0 0.097058 0.094314 0 1.04073 0
56
+ H H23 1 0.59082788 0.51565654 0.08036708 1 0 0.097065 0.094337 0 1.04069 0
57
+ H H24 1 0.43195466 0.72408063 0.96243258 1 0 0.095786 0.089769 0 1.03284 0
58
+ H H25 1 0.56804961 0.27591436 0.03756636 1 0 0.095797 0.089759 0 1.032892 0
59
+ H H26 1 0.55697656 0.89206783 0.83492870 1 0 0.094933 0.089926 0 1.041092 0
60
+ H H27 1 0.44302406 0.10792960 0.16506902 1 0 0.09492 0.089861 0 1.04114 0
61
+ H H28 1 0.66197836 0.81643667 0.66495899 1 0 0.097173 0.096344 0 1.024911 0
62
+ H H29 1 0.33801803 0.18356443 0.33503885 1 0 0.097143 0.096335 0 1.024855 0
63
+ H H30 1 0.63758373 0.57830734 0.62206533 1 0 0.080485 0.084402 0 1.096793 0
64
+ H H31 1 0.36241505 0.42169132 0.37793108 1 0 0.080476 0.084389 0 1.096777 0
65
+ H H32 1 0.77242918 0.27769501 0.87123170 1 0 0.094301 0.088373 0 1.05669 0
66
+ H H33 1 0.22757222 0.72230608 0.12876759 1 0 0.094302 0.088373 0 1.056687 0
67
+ H H34 1 0.06288360 0.04066348 0.90146712 1 0 0.094863 0.090128 0 1.034641 0
68
+ H H35 1 0.93711597 0.95933883 0.09853297 1 0 0.094859 0.090126 0 1.034612 0
69
+ H H36 1 0.18054921 0.79603355 0.81126596 1 0 0.093128 0.088912 0 1.059277 0
70
+ H H37 1 0.81945161 0.20396876 0.18873396 1 0 0.093113 0.088901 0 1.059299 0
71
+ H H38 1 0.00535307 0.78937887 0.69191129 1 0 0.080781 0.087418 0 1.078683 0
72
+ H H39 1 0.99464900 0.21062344 0.30808847 1 0 0.080779 0.087407 0 1.078699 0
73
+ H H40 1 0.71764356 0.03078056 0.65924923 1 0 0.09099 0.080928 0 1.069648 0
74
+ H H41 1 0.28235784 0.96922053 0.34075007 1 0 0.091016 0.080924 0 1.069691 0
75
+ C C42 1 0.34769435 0.09484151 0.55927198 1 0 0.116051 0.261417 0 3.932481 0
76
+ C C43 1 0.65230273 0.90516079 0.44072914 1 0 0.116028 0.26139 0 3.932405 0
77
+ C C44 1 0.36162246 0.95481111 0.52674901 1 0 0.036951 -0.023409 0 3.888578 0
78
+ C C45 1 0.63837769 0.04518997 0.47325186 1 0 0.036979 -0.02335 0 3.88846 0
79
+ C C46 1 0.18213853 0.19409595 0.62541448 1 0 -0.250306 -0.457665 0 3.949966 0
80
+ C C47 1 0.81785855 0.80590635 0.37458805 1 0 -0.250293 -0.457657 0 3.949949 0
81
+ C C48 1 0.32985728 0.31640852 0.82638352 1 0 -0.028261 -0.047368 0 3.981839 0
82
+ C C49 1 0.67014297 0.68359501 0.17361703 1 0 -0.028332 -0.047409 0 3.981984 0
83
+ C C50 1 0.36065726 0.20679890 0.91065102 1 0 -0.094169 -0.111967 0 3.999452 0
84
+ C C51 1 0.63933857 0.79320340 0.08934885 1 0 -0.094149 -0.111961 0 3.999331 0
85
+ C C52 1 0.21233404 0.20476309 0.98131654 1 0 -0.094578 -0.086419 0 4.010893 0
86
+ C C53 1 0.78766545 0.79523676 0.01868526 1 0 -0.094621 -0.086384 0 4.010671 0
87
+ C C54 1 0.03304263 0.31242945 0.96842761 1 0 -0.088182 -0.07634 0 3.993291 0
88
+ C C55 1 0.96695790 0.68756552 0.03157395 1 0 -0.088187 -0.076439 0 3.993234 0
89
+ C C56 1 0.00119813 0.42144725 0.88426511 1 0 -0.087578 -0.067061 0 3.977805 0
90
+ C C57 1 0.99880069 0.57855138 0.11573834 1 0 -0.087564 -0.067047 0 3.977825 0
91
+ C C58 1 0.14863512 0.42281618 0.81336959 1 0 -0.084201 -0.088337 0 3.950557 0
92
+ C C59 1 0.85136312 0.57718367 0.18663308 1 0 -0.084152 -0.088325 0 3.950672 0
93
+ C C60 1 0.52363744 0.51455171 0.76790406 1 0 -0.023717 -0.034337 0 3.940875 0
94
+ C C61 1 0.47636317 0.48544574 0.23209225 1 0 -0.023794 -0.034483 0 3.940937 0
95
+ C C62 1 0.46633783 0.55624566 0.86391487 1 0 -0.090469 -0.112451 0 3.994249 0
96
+ C C63 1 0.53366153 0.44375178 0.13608231 1 0 -0.090405 -0.112283 0 3.99411 0
97
+ C C64 1 0.47866537 0.69138507 0.88797156 1 0 -0.095859 -0.093827 0 4.019222 0
98
+ C C65 1 0.52133717 0.30861359 0.11202577 1 0 -0.095903 -0.093957 0 4.019309 0
99
+ C C66 1 0.54851917 0.78591798 0.81655379 1 0 -0.088625 -0.074471 0 3.987022 0
100
+ C C67 1 0.45148212 0.21408067 0.18344581 1 0 -0.088567 -0.07424 0 3.987088 0
101
+ C C68 1 0.60640505 0.74425590 0.72123090 1 0 -0.089648 -0.070799 0 3.971368 0
102
+ C C69 1 0.39359201 0.25574642 0.27876599 1 0 -0.08967 -0.07092 0 3.971598 0
103
+ C C70 1 0.59346489 0.60999155 0.69675250 1 0 -0.085049 -0.080794 0 3.946532 0
104
+ C C71 1 0.40653457 0.39000833 0.30324508 1 0 -0.085 -0.08072 0 3.946504 0
105
+ C C72 1 0.72353062 0.16778152 0.76470295 1 0 -0.029373 -0.047894 0 3.981709 0
106
+ C C73 1 0.27646828 0.83221956 0.23529738 1 0 -0.029334 -0.047854 0 3.981745 0
107
+ C C74 1 0.82159283 0.16989442 0.83305030 1 0 -0.089827 -0.102436 0 3.98036 0
108
+ C C75 1 0.17840664 0.83010544 0.16695009 1 0 -0.089803 -0.102394 0 3.980363 0
109
+ C C76 1 0.98540956 0.03616441 0.84990536 1 0 -0.090814 -0.079128 0 3.996398 0
110
+ C C77 1 0.01459251 0.96383790 0.15009369 1 0 -0.090869 -0.079218 0 3.996487 0
111
+ C C78 1 0.05124312 0.89909750 0.79953591 1 0 -0.087863 -0.068124 0 3.970157 0
112
+ C C79 1 0.94875953 0.10090358 0.20046462 1 0 -0.087805 -0.068072 0 3.97017 0
113
+ C C80 1 0.95294957 0.89500228 0.73258886 1 0 -0.096005 -0.080595 0 3.992021 0
114
+ C C81 1 0.04705299 0.10499636 0.26741269 1 0 -0.096019 -0.0806 0 3.992101 0
115
+ C C82 1 0.79151189 0.02963385 0.71440484 1 0 -0.090286 -0.101817 0 3.999708 0
116
+ C C83 1 0.20849066 0.97036480 0.28559460 1 0 -0.090338 -0.101814 0 3.999905 0
117
+ I I84 1 0.21583393 0.62018092 0.52900591 1 0 -0.202188 -0.374446 0 1.771942 0
118
+ I I85 1 0.78416556 0.37981894 0.47099589 1 0 -0.202192 -0.374451 0 1.771972 0
119
+ N N86 1 0.48948964 0.14092711 0.53170254 1 0 -0.34457 -0.194794 0 3.577308 0
120
+ N N87 1 0.51050743 0.85907520 0.46829646 1 0 -0.344614 -0.194869 0 3.577469 0
qmof_database/relaxed_structures/qmof-1d8ceca.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H15C24N3O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.50770769
5
+ _cell_length_b 16.23161620
6
+ _cell_length_c 17.97369862
7
+ _cell_angle_alpha 120.98874071
8
+ _cell_angle_beta 90.70330112
9
+ _cell_angle_gamma 117.60228442
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H15C24N3O13
12
+ _chemical_formula_sum 'Zn8 H30 C48 N6 O26'
13
+ _cell_volume 3244.32214207
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 0.03698206 0.15115914 0.05012064 1 1.302732 0 0.668243 0.950285 0 2.389157 0
35
+ Zn Zn1 1 0.03003104 0.96526028 0.05976014 1 1.326969 0 0.682554 0.98383 0 2.343901 0
36
+ Zn Zn2 1 0.23145890 0.13156467 0.04059319 1 1.298451 0 0.672547 0.967053 0 2.348903 0
37
+ Zn Zn3 1 0.01995826 0.93995645 0.86670643 1 1.324735 0 0.68425 0.996524 0 2.299561 0
38
+ Zn Zn4 1 0.63146048 0.93459928 0.44059624 1 1.311772 0 0.673018 0.971457 0 2.335268 0
39
+ Zn Zn5 1 0.61072913 0.13585195 0.46051446 1 1.328584 0 0.685205 1.00157 0 2.267667 0
40
+ Zn Zn6 1 0.60330378 0.10007507 0.62654638 1 1.32507 0 0.684324 0.985918 0 2.347324 0
41
+ Zn Zn7 1 0.42566408 0.92708177 0.45020227 1 1.296736 0 0.666078 0.935751 0 2.419621 0
42
+ H H8 1 0.44952981 0.75988568 0.98827228 1 0.466847 0 0.277529 0.271111 0 1.037934 0
43
+ H H9 1 0.52675004 0.78863654 0.92827994 1 0.42375 0 0.305112 0.293944 0 0.939893 0
44
+ H H10 1 0.52404498 0.85406087 0.15383080 1 0.052417 0 0.09636 0.104035 0 1.038934 0
45
+ H H11 1 0.85587900 0.07524863 0.27467846 1 0.040139 0 0.106534 0.117289 0 0.993166 0
46
+ H H12 1 0.71197179 0.90043073 0.98651950 1 0.070394 0 0.105507 0.11652 0 1.001427 0
47
+ H H13 1 0.31502060 0.57491472 0.59369908 1 0.420662 0 0.303762 0.293591 0 0.953611 0
48
+ H H14 1 0.24271355 0.43005043 0.51793297 1 0.412969 0 0.304207 0.294547 0 0.953193 0
49
+ H H15 1 0.40376796 0.70096593 0.54814694 1 0.081513 0 0.105351 0.118395 0 0.991798 0
50
+ H H16 1 0.37048270 0.54067803 0.26060774 1 0.085259 0 0.106657 0.116771 0 0.993195 0
51
+ H H17 1 0.22097403 0.33103955 0.35554388 1 0.044803 0 0.105169 0.116911 0 0.99232 0
52
+ H H18 1 0.11038284 0.40611544 0.76461620 1 0.40853 0 0.306417 0.291998 0 0.942006 0
53
+ H H19 1 0.17084277 0.43775758 0.86219540 1 0.418587 0 0.300477 0.280704 0 0.967448 0
54
+ H H20 1 0.94302692 0.23536734 0.66326829 1 0.051027 0 0.106831 0.116411 0 0.99278 0
55
+ H H21 1 0.80816903 0.99374939 0.73116890 1 0.095019 0 0.114541 0.127133 0 0.979589 0
56
+ H H22 1 0.11507967 0.29506025 0.89552913 1 0.057692 0 0.105492 0.115969 0 1.005481 0
57
+ H H23 1 0.28449206 0.62973354 0.99857399 1 0.411313 0 0.307198 0.292642 0 0.940992 0
58
+ H H24 1 0.23461508 0.64319628 0.92495207 1 0.426878 0 0.302022 0.285324 0 0.956932 0
59
+ H H25 1 0.35921374 0.77489015 0.16243186 1 0.067422 0 0.10804 0.119566 0 0.999869 0
60
+ H H26 1 0.33752106 0.06779879 0.26857319 1 0.101438 0 0.11359 0.125575 0 0.98064 0
61
+ H H27 1 0.23019897 0.81127604 0.97526814 1 0.052934 0 0.106266 0.115968 0 0.991471 0
62
+ H H28 1 0.44946909 0.45895692 0.81647563 1 0.452686 0 0.279194 0.27599 0 1.033924 0
63
+ H H29 1 0.52641129 0.60713242 0.89427961 1 0.460369 0 0.283921 0.280294 0 1.013269 0
64
+ H H30 1 0.52447190 0.34825346 0.72692263 1 0.047226 0 0.096511 0.106691 0 1.036547 0
65
+ H H31 1 0.82843995 0.53994921 0.72094734 1 0.064124 0 0.100369 0.110823 0 1.009328 0
66
+ H H32 1 0.71123993 0.71691898 0.91822127 1 0.073058 0 0.098984 0.112445 0 1.023929 0
67
+ H H33 1 0.28805828 0.29815255 0.67634168 1 0.413627 0 0.305595 0.292461 0 0.936471 0
68
+ H H34 1 0.23035794 0.32004034 0.75671190 1 0.468634 0 0.277065 0.268622 0 1.043967 0
69
+ H H35 1 0.35483237 0.18147773 0.62586421 1 0.081594 0 0.106472 0.116947 0 1.001205 0
70
+ H H36 1 0.32818196 0.00591100 0.74848573 1 0.075286 0 0.108334 0.118873 0 0.989885 0
71
+ H H37 1 0.22119752 0.23414654 0.84268584 1 0.054675 0 0.097794 0.106172 0 1.031218 0
72
+ C C38 1 0.60646177 0.86339467 0.05926483 1 0.358882 0 0.092418 0.306679 0 4.101569 0
73
+ C C39 1 0.59949681 0.89214969 0.14630820 1 -0.001187 0 -0.10152 -0.222597 0 3.913176 0
74
+ C C40 1 0.68839261 0.97029942 0.22358267 1 -0.050697 0 -0.009721 0.009687 0 3.997442 0
75
+ C C41 1 0.78619396 0.01794226 0.21547836 1 0.056612 0 -0.095561 -0.163071 0 3.959834 0
76
+ C C42 1 0.79277581 0.99169247 0.12921905 1 -0.014191 0 -0.013307 0.003775 0 4.016269 0
77
+ C C43 1 0.70424411 0.91781770 0.05252492 1 -0.016946 0 -0.100094 -0.231096 0 3.942253 0
78
+ C C44 1 0.89399291 0.03706104 0.11411844 1 1.550706 0 0.229389 0.613688 0 4.134098 0
79
+ C C45 1 0.67613675 0.00144909 0.31575936 1 1.585064 0 0.23486 0.626328 0 4.127623 0
80
+ C C46 1 0.31618529 0.51465799 0.46194757 1 0.388277 0 0.093317 0.313041 0 4.123219 0
81
+ C C47 1 0.37403680 0.62296661 0.47867794 1 0.023366 0 -0.103043 -0.236448 0 3.935661 0
82
+ C C48 1 0.39334421 0.63114619 0.40641461 1 -0.042759 0 -0.013213 0.008119 0 4.030292 0
83
+ C C49 1 0.35521745 0.53313286 0.31650753 1 -0.016722 0 -0.098073 -0.170178 0 3.968246 0
84
+ C C50 1 0.29069704 0.42598853 0.29931371 1 0.030045 0 -0.012781 0.009188 0 4.029469 0
85
+ C C51 1 0.27142784 0.41585180 0.37066321 1 -0.037966 0 -0.102103 -0.235507 0 3.93188 0
86
+ C C52 1 0.23541565 0.32207857 0.20159398 1 1.584721 0 0.236269 0.627278 0 4.145753 0
87
+ C C53 1 0.44648705 0.74501910 0.42184861 1 1.56647 0 0.233664 0.620512 0 4.141171 0
88
+ C C54 1 0.04092320 0.27638796 0.77993787 1 0.311532 0 0.084679 0.284429 0 4.113784 0
89
+ C C55 1 0.94984025 0.20910205 0.70689142 1 -0.021096 0 -0.096508 -0.224748 0 3.939721 0
90
+ C C56 1 0.86545059 0.11051406 0.69188468 1 0.012616 0 -0.00627 0.011811 0 3.998456 0
91
+ C C57 1 0.87291041 0.07225900 0.74430013 1 0.007299 0 -0.083399 -0.142044 0 3.933268 0
92
+ C C58 1 0.96463817 0.13872743 0.81611054 1 0.000252 0 -0.008962 0.005305 0 3.999983 0
93
+ C C59 1 0.04657102 0.24222443 0.83609342 1 0.014288 0 -0.097578 -0.224514 0 3.951174 0
94
+ C C60 1 0.97846225 0.10234788 0.87432090 1 1.569267 0 0.228925 0.609378 0 4.147294 0
95
+ C C61 1 0.76460904 0.05535597 0.62469763 1 1.579789 0 0.235683 0.621151 0 4.143817 0
96
+ C C62 1 0.29652603 0.78242755 0.05923315 1 0.345841 0 0.085115 0.286382 0 4.119832 0
97
+ C C63 1 0.33886030 0.82315604 0.14914923 1 -0.012279 0 -0.097625 -0.227424 0 3.953046 0
98
+ C C64 1 0.35633772 0.92710450 0.22369825 1 -0.023095 0 -0.008677 0.006368 0 4.003972 0
99
+ C C65 1 0.32576259 0.98822132 0.21004576 1 0.038075 0 -0.084124 -0.143145 0 3.932718 0
100
+ C C66 1 0.27710862 0.94292520 0.12013425 1 -0.042853 0 -0.005949 0.011328 0 3.996496 0
101
+ C C67 1 0.26550685 0.84307453 0.04502890 1 0.007706 0 -0.096482 -0.223377 0 3.936826 0
102
+ C C68 1 0.22934107 0.99473190 0.10068952 1 1.570272 0 0.236598 0.623639 0 4.140767 0
103
+ C C69 1 0.40731091 0.96850825 0.31760975 1 1.578542 0 0.227727 0.606785 0 4.14625 0
104
+ C C70 1 0.60218871 0.53320365 0.82011355 1 0.400739 0 0.098451 0.323112 0 4.114166 0
105
+ C C71 1 0.59410760 0.43068881 0.75183946 1 -0.003264 0 -0.103923 -0.224521 0 3.906833 0
106
+ C C72 1 0.67480089 0.43325085 0.71715653 1 -0.011935 0 -0.018724 -0.005366 0 4.022183 0
107
+ C C73 1 0.76628284 0.53756163 0.74912233 1 0.005676 0 -0.106048 -0.177294 0 3.978821 0
108
+ C C74 1 0.77859533 0.63874631 0.82381448 1 -0.017197 0 -0.02095 -0.008392 0 4.027667 0
109
+ C C75 1 0.69858423 0.63694793 0.85919798 1 0.006317 0 -0.103405 -0.226186 0 3.911177 0
110
+ C C76 1 0.87956661 0.75183445 0.87169174 1 1.5191 0 0.231688 0.621579 0 4.130409 0
111
+ C C77 1 0.66290570 0.32014845 0.65014223 1 1.553051 0 0.234002 0.628618 0 4.116656 0
112
+ C C78 1 0.28988048 0.22146502 0.73610783 1 0.369299 0 0.091685 0.30295 0 4.098777 0
113
+ C C79 1 0.33219900 0.16565428 0.67674519 1 -0.047402 0 -0.09955 -0.232415 0 3.94864 0
114
+ C C80 1 0.34783759 0.09117080 0.68312386 1 -0.031112 0 -0.011958 0.006064 0 4.024175 0
115
+ C C81 1 0.31623171 0.06485456 0.74466500 1 0.054766 0 -0.092874 -0.157875 0 3.957711 0
116
+ C C82 1 0.26728399 0.11419209 0.79921982 1 -0.049482 0 -0.009514 0.008571 0 4.002544 0
117
+ C C83 1 0.25659634 0.19402111 0.79719593 1 0.017959 0 -0.099101 -0.22033 0 3.91478 0
118
+ C C84 1 0.22278213 0.07993108 0.85980001 1 1.597039 0 0.235528 0.626756 0 4.13206 0
119
+ C C85 1 0.40179419 0.04395700 0.62321647 1 1.547698 0 0.22918 0.610274 0 4.138094 0
120
+ N N86 1 0.51983358 0.77900431 0.97988551 1 -1.22498 0 -0.596989 -0.621592 0 3.319784 0
121
+ N N87 1 0.30429267 0.50506446 0.53427620 1 -1.201034 0 -0.602601 -0.633134 0 3.305194 0
122
+ N N88 1 0.12767127 0.37462128 0.79472202 1 -1.186691 0 -0.589043 -0.611995 0 3.304202 0
123
+ N N89 1 0.29016901 0.68488068 0.98440295 1 -1.19258 0 -0.589401 -0.617383 0 3.305892 0
124
+ N N90 1 0.52152126 0.53200931 0.85109206 1 -1.2766 0 -0.602533 -0.623858 0 3.37404 0
125
+ N N91 1 0.28640489 0.30603067 0.73612117 1 -1.231898 0 -0.594237 -0.614051 0 3.324709 0
126
+ O O92 1 0.08088942 0.04258652 0.00041993 1 -1.213717 0 -0.581744 -1.049527 0 2.564745 0
127
+ O O93 1 0.96167560 0.02804423 0.14494631 1 -1.167285 0 -0.32418 -0.559149 0 2.262167 0
128
+ O O94 1 0.90424530 0.07799779 0.06779847 1 -1.154093 0 -0.313009 -0.538617 0 2.286562 0
129
+ O O95 1 0.68127448 0.09554786 0.36793135 1 -1.169712 0 -0.316318 -0.557544 0 2.278073 0
130
+ O O96 1 0.66041612 0.92931098 0.33265485 1 -1.158347 0 -0.309988 -0.535757 0 2.288449 0
131
+ O O97 1 0.28639874 0.28160521 0.15892245 1 -1.166769 0 -0.312416 -0.541856 0 2.294183 0
132
+ O O98 1 0.14154621 0.28552264 0.17018972 1 -1.166449 0 -0.313464 -0.54432 0 2.318955 0
133
+ O O99 1 0.40111665 0.79840613 0.45168954 1 -1.17105 0 -0.315731 -0.545259 0 2.32182 0
134
+ O O100 1 0.52899839 0.77742185 0.40177224 1 -1.17109 0 -0.313502 -0.54525 0 2.288656 0
135
+ O O101 1 0.94411264 0.99655531 0.83490342 1 -1.167688 0 -0.315325 -0.553555 0 2.268993 0
136
+ O O102 1 0.02638722 0.18314391 0.96024741 1 -1.169323 0 -0.316897 -0.541244 0 2.298181 0
137
+ O O103 1 0.69691860 0.06673515 0.66113300 1 -1.165793 0 -0.317283 -0.550584 0 2.291808 0
138
+ O O104 1 0.75622293 0.00715761 0.54012875 1 -1.152998 0 -0.306145 -0.53169 0 2.279274 0
139
+ O O105 1 0.27297448 0.04645318 0.06494590 1 -1.153334 0 -0.307335 -0.533796 0 2.282415 0
140
+ O O106 1 0.14624593 0.97778015 0.11986513 1 -1.16426 0 -0.314165 -0.547217 0 2.289953 0
141
+ O O107 1 0.37806969 0.88958554 0.32965072 1 -1.161621 0 -0.316217 -0.537389 0 2.305354 0
142
+ O O108 1 0.47546930 0.07508594 0.37655683 1 -1.18253 0 -0.315628 -0.553608 0 2.259941 0
143
+ O O109 1 0.92592156 0.78025398 0.82227714 1 -1.16648 0 -0.321158 -0.552764 0 2.276775 0
144
+ O O110 1 0.91074219 0.81138309 0.95932110 1 -1.1472 0 -0.314874 -0.555589 0 2.329488 0
145
+ O O111 1 0.64772375 0.26035408 0.68035087 1 -1.167394 0 -0.315817 -0.556587 0 2.321017 0
146
+ O O112 1 0.66821934 0.29293448 0.57031791 1 -1.162562 0 -0.317022 -0.549534 0 2.264555 0
147
+ O O113 1 0.27434063 0.15076970 0.94544923 1 -1.166643 0 -0.309777 -0.533981 0 2.286925 0
148
+ O O114 1 0.13711319 0.98326845 0.82016268 1 -1.173998 0 -0.317367 -0.558735 0 2.282645 0
149
+ O O115 1 0.37144483 0.00674977 0.53944506 1 -1.160471 0 -0.314446 -0.538021 0 2.295455 0
150
+ O O116 1 0.47645220 0.04795515 0.65948169 1 -1.16239 0 -0.319694 -0.550583 0 2.262797 0
151
+ O O117 1 0.57709944 0.03179500 0.49543480 1 -1.230022 0 -0.581354 -1.04821 0 2.557424 0
qmof_database/relaxed_structures/qmof-1ed0c50.cif ADDED
@@ -0,0 +1,279 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Hf3H23C63N3O16F15
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.44739795
5
+ _cell_length_b 17.46632237
6
+ _cell_length_c 17.72961880
7
+ _cell_angle_alpha 92.47718783
8
+ _cell_angle_beta 92.42613486
9
+ _cell_angle_gamma 92.95697536
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Hf3H23C63N3O16F15
12
+ _chemical_formula_sum 'Hf6 H46 C126 N6 O32 F30'
13
+ _cell_volume 5385.34213001
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Hf Hf0 1 0.81169030 0.95168961 0.85069437 1 2.623616 0 1.510198 2.141468 0 3.349384 0
35
+ Hf Hf1 1 0.75625480 0.84536787 0.00396687 1 2.625127 0 1.509084 2.145951 0 3.326072 0
36
+ Hf Hf2 1 0.99697549 0.98145423 0.93227479 1 2.622752 0 1.509793 2.144896 0 3.334273 0
37
+ Hf Hf3 1 0.91569626 0.79419157 0.90192270 1 2.620951 0 1.499787 2.141999 0 3.31851 0
38
+ Hf Hf4 1 0.83851510 0.03165242 0.03549440 1 2.618986 0 1.50385 2.145373 0 3.325947 0
39
+ Hf Hf5 1 0.94242270 0.87454327 0.08546151 1 2.619224 0 1.507149 2.141895 0 3.347082 0
40
+ H H6 1 0.13787794 0.25915081 0.58967203 1 0.125296 0 0.115983 0.139855 0 0.986819 0
41
+ H H7 1 0.14346907 0.23189174 0.44173568 1 0.074908 0 0.111966 0.130616 0 0.996879 0
42
+ H H8 1 0.63047687 0.57033064 0.34388365 1 0.090889 0 0.115298 0.135582 0 0.986945 0
43
+ H H9 1 0.61804541 0.59350333 0.49103468 1 0.051258 0 0.110616 0.127701 0 1.000927 0
44
+ H H10 1 0.21262456 0.53944082 0.22053323 1 0.086619 0 0.114603 0.135137 0 0.987724 0
45
+ H H11 1 0.19806539 0.38858963 0.23596471 1 0.11099 0 0.108414 0.132712 0 1.008708 0
46
+ H H12 1 0.53471027 0.28695803 0.71242742 1 0.109782 0 0.114827 0.139257 0 0.987658 0
47
+ H H13 1 0.56603531 0.43745881 0.71045314 1 0.066494 0 0.110275 0.129832 0 0.998257 0
48
+ H H14 1 0.50401037 0.16653336 0.32677615 1 0.12592 0 0.114928 0.138008 0 0.989424 0
49
+ H H15 1 0.35292050 0.17997607 0.30297917 1 0.083528 0 0.113407 0.132971 0 0.989886 0
50
+ H H16 1 0.24946587 0.66312297 0.60920383 1 0.092305 0 0.115679 0.139541 0 0.987647 0
51
+ H H17 1 0.40004261 0.64924692 0.63438419 1 0.088588 0 0.110983 0.128428 0 0.994167 0
52
+ H H18 1 0.76060820 0.79560902 0.85070772 1 0.608771 0 0.331657 0.407898 0 0.877016 0
53
+ H H19 1 0.88821189 0.09303325 0.90401082 1 0.59069 0 0.34084 0.423602 0 0.847919 0
54
+ H H20 1 0.05653724 0.84843358 0.97886559 1 0.602465 0 0.339498 0.420982 0 0.851278 0
55
+ H H21 1 0.80910272 0.92069710 0.14488003 1 0.611474 0 0.338831 0.420309 0 0.853785 0
56
+ H H22 1 0.04393422 0.76102764 0.70549450 1 0.120359 0 0.117792 0.145142 0 0.993093 0
57
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58
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+ O O188 1 0.76895508 0.11141218 0.97970905 1 -1.172787 0 -0.361122 -0.595512 0 2.30987 0
223
+ O O189 1 0.88671951 0.76934208 0.78536503 1 -1.178633 0 -0.363035 -0.594059 0 2.346829 0
224
+ O O190 1 0.69407799 0.92226132 0.82527749 1 -1.173371 0 -0.364715 -0.592904 0 2.370674 0
225
+ O O191 1 0.87025416 0.01771763 0.77090127 1 -1.166773 0 -0.361619 -0.591668 0 2.32516 0
226
+ O O192 1 0.78438434 0.94997714 0.96268496 1 -1.199324 0 -0.765094 -1.059825 0 2.246291 0
227
+ O O193 1 0.91550147 0.90799493 0.87714257 1 -1.197781 0 -0.765376 -1.059062 0 2.247006 0
228
+ O O194 1 0.79388845 0.82900297 0.88448238 1 -1.235327 0 -0.658237 -0.990692 0 2.429854 0
229
+ O O195 1 0.88579266 0.04095106 0.92100109 1 -1.215422 0 -0.660951 -0.997981 0 2.424912 0
230
+ O O196 1 0.76549422 0.77833088 0.10937023 1 -1.164277 0 -0.32651 -0.568739 0 2.316389 0
231
+ O O197 1 0.10117835 0.98395007 0.02226075 1 -1.164726 0 -0.310603 -0.558939 0 2.223508 0
232
+ O O198 1 0.82695984 0.68372341 0.90311508 1 -1.165786 0 -0.304867 -0.557436 0 2.185897 0
233
+ O O199 1 0.72461725 0.02385751 0.09191791 1 -1.174993 0 -0.325498 -0.564698 0 2.293606 0
234
+ O O200 1 0.93343790 0.13697367 0.04267376 1 -1.172504 0 -0.305743 -0.554704 0 2.183905 0
235
+ O O201 1 0.02410090 0.80493207 0.83680570 1 -1.180623 0 -0.330145 -0.574861 0 2.288969 0
236
+ O O202 1 0.99936447 0.76213278 0.07919985 1 -1.166601 0 -0.329473 -0.570644 0 2.321153 0
237
+ O O203 1 0.94620191 0.96888376 0.19197769 1 -1.167946 0 -0.303088 -0.555088 0 2.193692 0
238
+ O O204 1 0.98327465 0.71179827 0.95896756 1 -1.178111 0 -0.355613 -0.590824 0 2.259814 0
239
+ O O205 1 0.86643771 0.05948690 0.15230197 1 -1.177612 0 -0.36357 -0.597496 0 2.327866 0
240
+ O O206 1 0.73076722 0.72733297 0.97317777 1 -1.163458 0 -0.350647 -0.572348 0 2.342106 0
241
+ O O207 1 0.07665102 0.92541840 0.86296851 1 -1.172918 0 -0.356837 -0.589197 0 2.325636 0
242
+ O O208 1 0.02458474 0.09873989 0.96313893 1 -1.168727 0 -0.359231 -0.58913 0 2.343572 0
243
+ O O209 1 0.67416233 0.90223853 0.06907503 1 -1.165698 0 -0.356355 -0.585437 0 2.311258 0
244
+ O O210 1 0.88466813 0.80375406 0.16447454 1 -1.183785 0 -0.360042 -0.595618 0 2.281043 0
245
+ O O211 1 0.05824808 0.90732540 0.11340744 1 -1.177994 0 -0.369507 -0.597743 0 2.387848 0
246
+ O O212 1 0.93977752 0.97640545 0.03172645 1 -1.202746 0 -0.760096 -1.064854 0 2.221394 0
247
+ O O213 1 0.87041646 0.81940785 0.00408564 1 -1.200398 0 -0.7637 -1.059376 0 2.239084 0
248
+ O O214 1 0.00389288 0.86379132 0.97614089 1 -1.229221 0 -0.661144 -0.995476 0 2.432373 0
249
+ O O215 1 0.82615735 0.91958440 0.09350732 1 -1.237397 0 -0.661915 -0.998646 0 2.430853 0
250
+ F F216 1 0.12372380 0.72351501 0.59039635 1 -0.636323 0 -0.106982 -0.15128 0 1.318901 0
251
+ F F217 1 0.20789834 0.95685323 0.79780096 1 -0.629448 0 -0.095796 -0.128624 0 1.341322 0
252
+ F F218 1 0.55181601 0.72924844 0.85024445 1 -0.631316 0 -0.093726 -0.131005 0 1.374415 0
253
+ F F219 1 0.50493147 0.91934339 0.61768277 1 -0.637705 0 -0.1021 -0.140407 0 1.35757 0
254
+ F F220 1 0.24238471 0.91448643 0.32409978 1 -0.641113 0 -0.105859 -0.144063 0 1.352736 0
255
+ F F221 1 0.20923240 0.09541076 0.08195543 1 -0.632978 0 -0.09285 -0.12962 0 1.368167 0
256
+ F F222 1 0.62948752 0.10833389 0.33886328 1 -0.637729 0 -0.107702 -0.152608 0 1.319205 0
257
+ F F223 1 0.54180066 0.87194244 0.13600532 1 -0.625331 0 -0.096195 -0.129078 0 1.338303 0
258
+ F F224 1 0.28370998 0.97279157 0.57365115 1 -0.638768 0 -0.093592 -0.126819 0 1.373184 0
259
+ F F225 1 0.47124277 0.85683325 0.36286261 1 -0.635664 0 -0.096489 -0.130306 0 1.371006 0
260
+ F F226 1 0.50858987 0.15931501 0.75937314 1 -0.632969 0 -0.10846 -0.152501 0 1.318406 0
261
+ F F227 1 0.68565513 0.23024804 0.01740735 1 -0.627536 0 -0.099886 -0.134079 0 1.339417 0
262
+ F F228 1 0.69597129 0.66099861 0.78025483 1 -0.643683 0 -0.097795 -0.145701 0 1.395145 0
263
+ F F229 1 0.58174234 0.46747489 0.98652591 1 -0.637023 0 -0.100685 -0.14447 0 1.365708 0
264
+ F F230 1 0.17545780 0.25945376 0.21040044 1 -0.639918 0 -0.104812 -0.156244 0 1.34555 0
265
+ F F231 1 0.06811141 0.25014104 0.91604040 1 -0.63297 0 -0.099356 -0.141925 0 1.342744 0
266
+ F F232 1 0.16372434 0.50006884 0.95583572 1 -0.635402 0 -0.101291 -0.144925 0 1.36286 0
267
+ F F233 1 0.14207588 0.75636667 0.13993592 1 -0.635182 0 -0.0916 -0.130982 0 1.383434 0
268
+ F F234 1 0.42578384 0.26414313 0.96149931 1 -0.632395 0 -0.091313 -0.122412 0 1.394394 0
269
+ F F235 1 0.32396187 0.55380199 0.97537689 1 -0.631109 0 -0.094956 -0.13001 0 1.394036 0
270
+ F F236 1 0.89574827 0.63574431 0.37831192 1 -0.622059 0 -0.102167 -0.143504 0 1.368649 0
271
+ F F237 1 0.70644287 0.63429410 0.12472509 1 -0.634015 0 -0.084523 -0.125751 0 1.39451 0
272
+ F F238 1 0.68569259 0.77863695 0.66873900 1 -0.638539 0 -0.096077 -0.139358 0 1.397306 0
273
+ F F239 1 0.90012677 0.58621065 0.56865053 1 -0.634929 0 -0.097406 -0.134413 0 1.377292 0
274
+ F F240 1 0.07633649 0.07456977 0.24119812 1 -0.647656 0 -0.087681 -0.133466 0 1.420659 0
275
+ F F241 1 0.85766940 0.22596435 0.38930026 1 -0.634979 0 -0.099511 -0.140038 0 1.368702 0
276
+ F F242 1 0.08729557 0.28269901 0.71508592 1 -0.636703 0 -0.107741 -0.151447 0 1.320182 0
277
+ F F243 1 0.83627190 0.08812227 0.64490313 1 -0.625282 0 -0.099076 -0.133039 0 1.340551 0
278
+ F F244 1 0.89947008 0.48347536 0.33680142 1 -0.629814 0 -0.095082 -0.130265 0 1.400594 0
279
+ F F245 1 0.86272876 0.34053897 0.60125632 1 -0.633088 0 -0.093903 -0.125262 0 1.385657 0
qmof_database/relaxed_structures/qmof-211f33e.cif ADDED
@@ -0,0 +1,129 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH6C11O6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.67195944
5
+ _cell_length_b 17.98804156
6
+ _cell_length_c 19.97021280
7
+ _cell_angle_alpha 95.70234187
8
+ _cell_angle_beta 92.51132970
9
+ _cell_angle_gamma 93.38752559
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH6C11O6
12
+ _chemical_formula_sum 'Al4 H24 C44 O24'
13
+ _cell_volume 2377.72704210
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 0.74261660 0.74926271 0.24991519 1 2.503676 0 0.403355 1.648376 0 2.576065 0
35
+ Al Al1 1 0.25739061 0.25074331 0.75007921 1 2.503826 0 0.403333 1.648401 0 2.576387 0
36
+ Al Al2 1 0.24286673 0.75010922 0.25030706 1 2.50035 0 0.403356 1.650984 0 2.57116 0
37
+ Al Al3 1 0.75714464 0.24988985 0.74968939 1 2.500359 0 0.403329 1.651025 0 2.570991 0
38
+ H H4 1 0.77461625 0.44545802 0.88244490 1 0.101912 0 0.108244 0.117487 0 1.018125 0
39
+ H H5 1 0.22537558 0.55453228 0.11757089 1 0.101805 0 0.108202 0.117388 0 1.018177 0
40
+ H H6 1 0.73405917 0.05420278 0.61593035 1 0.132421 0 0.108697 0.118205 0 1.017706 0
41
+ H H7 1 0.26595021 0.94581670 0.38405959 1 0.133272 0 0.10881 0.118355 0 1.017515 0
42
+ H H8 1 0.33173147 0.35763291 0.94302073 1 0.114808 0 0.110352 0.128849 0 1.02317 0
43
+ H H9 1 0.66826447 0.64235386 0.05698755 1 0.114984 0 0.11041 0.128904 0 1.023169 0
44
+ H H10 1 0.17661751 0.14427497 0.55908356 1 0.104841 0 0.110505 0.129453 0 1.021655 0
45
+ H H11 1 0.82339006 0.85573896 0.44090684 1 0.105786 0 0.110519 0.129277 0 1.021866 0
46
+ H H12 1 0.53238061 0.65924382 0.94562300 1 0.03797 0 0.10266 0.101691 0 0.979746 0
47
+ H H13 1 0.39284664 0.59996136 0.99690407 1 0.086349 0 0.098857 0.102286 0 1.021947 0
48
+ H H14 1 0.35330309 0.58706943 0.90715416 1 0.08368 0 0.112372 0.122271 0 0.965554 0
49
+ H H15 1 0.60714608 0.40001974 0.00310869 1 0.086942 0 0.098759 0.102362 0 1.021793 0
50
+ H H16 1 0.46760411 0.34073100 0.05438410 1 0.037983 0 0.102761 0.101858 0 0.97974 0
51
+ H H17 1 0.64667116 0.41290409 0.09285783 1 0.083198 0 0.112338 0.122291 0 0.965893 0
52
+ H H18 1 0.10360586 0.89660526 0.49972448 1 0.053845 0 0.099451 0.103303 0 1.021734 0
53
+ H H19 1 0.96180247 0.83781375 0.55081998 1 0.053217 0 0.102685 0.101641 0 0.97965 0
54
+ H H20 1 0.14526567 0.90834293 0.58941537 1 0.08774 0 0.112165 0.121227 0 0.966173 0
55
+ H H21 1 0.03819471 0.16220225 0.44917029 1 0.053609 0 0.102607 0.101562 0 0.979522 0
56
+ H H22 1 0.89640607 0.10340691 0.50026446 1 0.05411 0 0.099525 0.101887 0 1.023154 0
57
+ H H23 1 0.85474494 0.09167295 0.41057205 1 0.087409 0 0.112155 0.121309 0 0.965949 0
58
+ H H24 1 0.47198169 0.65161522 0.22980731 1 0.615132 0 0.359403 0.440791 0 0.837827 0
59
+ H H25 1 0.52803930 0.34837854 0.77022648 1 0.615046 0 0.359438 0.440792 0 0.837928 0
60
+ H H26 1 0.00876345 0.84913340 0.25937412 1 0.60357 0 0.361051 0.442734 0 0.834019 0
61
+ H H27 1 0.99126462 0.15086778 0.74068645 1 0.605804 0 0.361021 0.442711 0 0.833971 0
62
+ C C28 1 0.00202472 0.47763589 0.52149327 1 0.090527 0 -0.001764 -0.004102 0 4.191293 0
63
+ C C29 1 0.99793995 0.52239967 0.47853335 1 -0.112087 0 -0.001177 -0.003407 0 4.191449 0
64
+ C C30 1 0.50096520 0.02225925 0.97839835 1 0.090847 0 -0.001545 -0.003673 0 4.192031 0
65
+ C C31 1 0.49905810 0.97769945 0.02156746 1 -0.110352 0 -0.00166 -0.003984 0 4.192285 0
66
+ C C32 1 0.48826575 0.83555497 0.16406612 1 1.713166 0 0.271408 0.691199 0 4.195177 0
67
+ C C33 1 0.51172860 0.16443768 0.83592455 1 1.713262 0 0.271611 0.69147 0 4.194997 0
68
+ C C34 1 0.99799120 0.66459991 0.33610870 1 1.707354 0 0.273546 0.692826 0 4.192087 0
69
+ C C35 1 0.00199933 0.33539999 0.66389301 1 1.707967 0 0.273711 0.693061 0 4.191704 0
70
+ C C36 1 0.52659664 0.84208247 0.34594852 1 1.544787 0 0.27096 0.650397 0 4.072698 0
71
+ C C37 1 0.47340336 0.15793023 0.65404177 1 1.544679 0 0.271149 0.650598 0 4.072346 0
72
+ C C38 1 0.96034319 0.65692442 0.15403559 1 1.557557 0 0.27209 0.653119 0 4.066894 0
73
+ C C39 1 0.03966369 0.34307289 0.84596583 1 1.5577 0 0.272063 0.653139 0 4.067239 0
74
+ C C40 1 0.00601067 0.38529847 0.61163307 1 0.154714 0 0.001267 -0.131748 0 3.824031 0
75
+ C C41 1 0.99396899 0.61471685 0.38837910 1 0.156317 0 0.001314 -0.131813 0 3.824339 0
76
+ C C42 1 0.50644302 0.11440520 0.88807717 1 0.156773 0 -0.000146 -0.131733 0 3.825634 0
77
+ C C43 1 0.49354304 0.88557576 0.11190934 1 0.154446 0 -8.1e-05 -0.131806 0 3.825645 0
78
+ C C44 1 0.05125065 0.39713011 0.90770755 1 -0.050937 0 -0.017135 -0.01776 0 4.019182 0
79
+ C C45 1 0.94873808 0.60286296 0.09229814 1 -0.01545 0 -0.01711 -0.017592 0 4.019255 0
80
+ C C46 1 0.45767224 0.10368164 0.59245437 1 0.007083 0 -0.017125 -0.017569 0 4.024753 0
81
+ C C47 1 0.54233079 0.89633256 0.40753396 1 0.003918 0 -0.017138 -0.017504 0 4.024466 0
82
+ C C48 1 0.00482867 0.42923085 0.56842699 1 -0.266438 0 -0.011118 0.021813 0 4.260698 0
83
+ C C49 1 0.99513358 0.57079258 0.43159050 1 -0.264518 0 -0.01129 0.021672 0 4.261301 0
84
+ C C50 1 0.50366102 0.07053124 0.93134251 1 -0.271545 0 -0.011438 0.021301 0 4.263042 0
85
+ C C51 1 0.49636338 0.92944420 0.06862889 1 -0.268257 0 -0.011551 0.021352 0 4.262816 0
86
+ C C52 1 0.76717343 0.55263969 0.98845905 1 0.449561 0 0.089432 0.214582 0 4.040174 0
87
+ C C53 1 0.23281309 0.44733534 0.01156015 1 0.452948 0 0.089199 0.214281 0 4.040225 0
88
+ C C54 1 0.73128154 0.94614746 0.51010999 1 0.453807 0 0.089317 0.214854 0 4.040585 0
89
+ C C55 1 0.26872620 0.05387330 0.48987137 1 0.454681 0 0.089447 0.215231 0 4.039895 0
90
+ C C56 1 0.78177247 0.60258249 0.04597040 1 0.016148 0 -0.110395 -0.250544 0 3.990554 0
91
+ C C57 1 0.21820847 0.39740192 0.95404372 1 0.012697 0 -0.110201 -0.250337 0 3.990234 0
92
+ C C58 1 0.71180666 0.89605745 0.45273333 1 -0.034697 0 -0.109209 -0.250079 0 3.989829 0
93
+ C C59 1 0.28819490 0.10395774 0.54725398 1 -0.034571 0 -0.109292 -0.250406 0 3.989594 0
94
+ C C60 1 0.09794907 0.55327577 0.08154712 1 -0.041869 0 -0.093366 -0.162396 0 3.98378 0
95
+ C C61 1 0.90203644 0.44670893 0.91846907 1 -0.005884 0 -0.093345 -0.162276 0 3.983598 0
96
+ C C62 1 0.39542818 0.94667880 0.41921145 1 -0.033056 0 -0.092657 -0.163397 0 3.986021 0
97
+ C C63 1 0.60458861 0.05333957 0.58077757 1 -0.034934 0 -0.092632 -0.163134 0 3.985845 0
98
+ C C64 1 0.08303048 0.50045145 0.02405255 1 0.045848 0 -0.011703 -0.011837 0 4.008685 0
99
+ C C65 1 0.91696676 0.49952664 0.97596780 1 -0.01623 0 -0.012028 -0.012348 0 4.008984 0
100
+ C C66 1 0.41560112 0.99980674 0.47650887 1 0.041827 0 -0.011495 -0.009726 0 4.002006 0
101
+ C C67 1 0.58440044 0.00020800 0.52347944 1 -0.016241 0 -0.011733 -0.009933 0 4.002159 0
102
+ C C68 1 0.46520993 0.60236654 0.94870975 1 0.359967 0 -0.133843 -0.17401 0 3.902886 0
103
+ C C69 1 0.53477070 0.39761191 0.05130586 1 0.359786 0 -0.133826 -0.174261 0 3.903211 0
104
+ C C70 1 0.03203119 0.89430242 0.54806940 1 0.381203 0 -0.13357 -0.173007 0 3.902454 0
105
+ C C71 1 0.96798705 0.10571621 0.45191662 1 0.380859 0 -0.133651 -0.171896 0 3.90334 0
106
+ O O72 1 0.35506180 0.82895937 0.31475083 1 -1.267732 0 -0.236737 -0.601097 0 2.337618 0
107
+ O O73 1 0.64494403 0.17105059 0.68523904 1 -1.267521 0 -0.236695 -0.601123 0 2.337575 0
108
+ O O74 1 0.79691462 0.68500697 0.17147958 1 -1.258795 0 -0.234967 -0.591495 0 2.328739 0
109
+ O O75 1 0.20309401 0.31499566 0.82851936 1 -1.259132 0 -0.234992 -0.59153 0 2.328747 0
110
+ O O76 1 0.65712568 0.82358875 0.19187672 1 -1.227246 0 -0.227155 -0.578324 0 2.285233 0
111
+ O O77 1 0.34287479 0.17640527 0.80811554 1 -1.227419 0 -0.227212 -0.578363 0 2.285416 0
112
+ O O78 1 0.17062915 0.69184657 0.32319077 1 -1.222428 0 -0.224088 -0.566801 0 2.27746 0
113
+ O O79 1 0.82936568 0.30815135 0.67680747 1 -1.222556 0 -0.224091 -0.56684 0 2.277436 0
114
+ O O80 1 0.68814261 0.81291937 0.32814915 1 -1.255734 0 -0.233816 -0.588406 0 2.338964 0
115
+ O O81 1 0.31185591 0.18709163 0.67184615 1 -1.255803 0 -0.233963 -0.588538 0 2.338849 0
116
+ O O82 1 0.13109978 0.67080163 0.18560160 1 -1.267721 0 -0.238703 -0.605534 0 2.340445 0
117
+ O O83 1 0.86891326 0.32920030 0.81439538 1 -1.267535 0 -0.238711 -0.605547 0 2.34058 0
118
+ O O84 1 0.82935298 0.67552881 0.30764976 1 -1.224154 0 -0.225929 -0.574639 0 2.28312 0
119
+ O O85 1 0.17064679 0.32447647 0.69234906 1 -1.225009 0 -0.225992 -0.574767 0 2.283061 0
120
+ O O86 1 0.31501642 0.80924882 0.17747683 1 -1.225293 0 -0.22525 -0.570844 0 2.276232 0
121
+ O O87 1 0.68498086 0.19074142 0.82251689 1 -1.225216 0 -0.225311 -0.57113 0 2.276304 0
122
+ O O88 1 0.48457847 0.70417999 0.24648269 1 -1.415894 0 -0.446019 -0.997152 0 2.197885 0
123
+ O O89 1 0.51542738 0.29582514 0.75351924 1 -1.415732 0 -0.446063 -0.997163 0 2.197986 0
124
+ O O90 1 0.99997635 0.79497911 0.25290620 1 -1.40345 0 -0.446022 -0.999259 0 2.205054 0
125
+ O O91 1 0.00003540 0.20502484 0.74709430 1 -1.405685 0 -0.445939 -0.999157 0 2.204958 0
126
+ O O92 1 0.61426324 0.54849138 0.94058277 1 -1.080927 0 -0.182456 -0.156161 0 2.586369 0
127
+ O O93 1 0.38571605 0.45148938 0.05943383 1 -1.08106 0 -0.182406 -0.156165 0 2.586325 0
128
+ O O94 1 0.88647956 0.94940869 0.55707293 1 -1.077307 0 -0.183596 -0.157997 0 2.585357 0
129
+ O O95 1 0.11353884 0.05061316 0.44291210 1 -1.077658 0 -0.183533 -0.158004 0 2.58539 0
qmof_database/relaxed_structures/qmof-23cd4d0.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H12C19N6O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.49721686
5
+ _cell_length_b 11.03575475
6
+ _cell_length_c 10.77143256
7
+ _cell_angle_alpha 79.54911277
8
+ _cell_angle_beta 62.55226461
9
+ _cell_angle_gamma 69.50103908
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H12C19N6O7
12
+ _chemical_formula_sum 'Zn4 H24 C38 N12 O14'
13
+ _cell_volume 1036.93067926
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 0.07926200 0.22822346 0.24842689 1 0 1.058556 0 1.805695 0 0 0.878037 0 2.268134 0 0 0.925274 0 2.213681 0 0 0.704703 0.844943 0 2.305488 0
49
+ Zn Zn1 1 0.92073539 0.77177389 0.75157624 1 0 1.058523 0 1.805822 0 0 0.877993 0 2.268258 0 0 0.925231 0 2.213803 0 0 0.704687 0.844895 0 2.305612 0
50
+ Zn Zn2 1 0.04850567 0.79638943 0.27254985 1 0 1.099709 0 1.774253 0 0 0.919682 0 2.25321 0 0 0.96789 0 2.192556 0 0 0.698583 0.885869 0 2.294461 0
51
+ Zn Zn3 1 0.95149818 0.20361085 0.72744893 1 0 1.099711 0 1.774299 0 0 0.91969 0 2.253268 0 0 0.967902 0 2.192603 0 0 0.698552 0.885879 0 2.294531 0
52
+ H H4 1 0.51630856 0.16219322 0.89270248 1 0 0.119982 0 0.927787 0 0 0.128288 0 0.988473 0 0 0.132514 0 0.98515 0 0 0.114142 0.125074 0 0.991181 0
53
+ H H5 1 0.48370285 0.83780995 0.10729518 1 0 0.119894 0 0.927743 0 0 0.128184 0 0.988468 0 0 0.13241 0 0.985145 0 0 0.114088 0.12497 0 0.991175 0
54
+ H H6 1 0.54212151 0.86286108 0.58318140 1 0 0.097914 0 0.968804 0 0 0.10619 0 1.032668 0 0 0.108666 0 1.033526 0 0 0.101735 0.104263 0 1.032587 0
55
+ H H7 1 0.45788230 0.13713331 0.41682680 1 0 0.097919 0 0.9688 0 0 0.106187 0 1.032668 0 0 0.108669 0 1.033528 0 0 0.101714 0.10426 0 1.03259 0
56
+ H H8 1 0.29659093 0.96739541 0.77866467 1 0 0.107844 0 0.937997 0 0 0.11765 0 0.997375 0 0 0.121839 0 0.99378 0 0 0.107445 0.114568 0 1.000107 0
57
+ H H9 1 0.70341861 0.03259798 0.22134578 1 0 0.107927 0 0.93796 0 0 0.117722 0 0.997321 0 0 0.121912 0 0.993724 0 0 0.107461 0.11464 0 1.000054 0
58
+ H H10 1 0.51366977 0.73457757 0.37400879 1 0 0.09427 0 0.972044 0 0 0.105074 0 1.034387 0 0 0.106879 0 1.035307 0 0 0.102192 0.103791 0 1.033733 0
59
+ H H11 1 0.48632236 0.26542847 0.62599701 1 0 0.094288 0 0.971818 0 0 0.104968 0 1.034314 0 0 0.106817 0 1.035183 0 0 0.102143 0.103675 0 1.033688 0
60
+ H H12 1 0.78375990 0.68010713 0.21318080 1 0 0.09567 0 0.952339 0 0 0.106943 0 1.011833 0 0 0.109287 0 1.011073 0 0 0.10247 0.105469 0 1.011909 0
61
+ H H13 1 0.21623762 0.31990186 0.78681834 1 0 0.095658 0 0.952461 0 0 0.106976 0 1.011897 0 0 0.109321 0 1.011134 0 0 0.102483 0.105491 0 1.011988 0
62
+ H H14 1 0.89313740 0.44454046 0.53643324 1 0 0.09513 0 0.975155 0 0 0.102698 0 1.044098 0 0 0.105334 0 1.042942 0 0 0.100988 0.100832 0 1.044918 0
63
+ H H15 1 0.10685755 0.55546371 0.46356420 1 0 0.095118 0 0.975044 0 0 0.10269 0 1.044008 0 0 0.105328 0 1.04285 0 0 0.100972 0.100822 0 1.044829 0
64
+ H H16 1 0.62440388 0.49997175 0.70016309 1 0 0.099046 0 0.952621 0 0 0.109048 0 1.013539 0 0 0.1122 0 1.011895 0 0 0.104125 0.106756 0 1.014692 0
65
+ H H17 1 0.37558886 0.50002658 0.29983917 1 0 0.099046 0 0.952689 0 0 0.109057 0 1.013583 0 0 0.112216 0 1.011939 0 0 0.104128 0.106764 0 1.014735 0
66
+ H H18 1 0.09911030 0.68031904 0.94857092 1 0 0.097171 0 0.944695 0 0 0.104528 0 1.009213 0 0 0.106743 0 1.006845 0 0 0.137708 0.10315 0 1.010419 0
67
+ H H19 1 0.90088718 0.31968708 0.05142504 1 0 0.09711 0 0.944743 0 0 0.104457 0 1.009272 0 0 0.106673 0 1.006905 0 0 0.137689 0.10308 0 1.010479 0
68
+ H H20 1 0.26134034 0.73037067 0.51029845 1 0 0.119827 0 0.955109 0 0 0.127233 0 1.018417 0 0 0.129845 0 1.017428 0 0 0.120451 0.125291 0 1.019196 0
69
+ H H21 1 0.73866129 0.26962385 0.48969492 1 0 0.119829 0 0.95513 0 0 0.127181 0 1.018495 0 0 0.129784 0 1.017529 0 0 0.12041 0.125249 0 1.019261 0
70
+ H H22 1 0.38188387 0.61077165 0.84853059 1 0 0.31848 0 0.848213 0 0 0.305125 0 0.900613 0 0 0.311802 0 0.895598 0 0 0.343045 0.300489 0 0.904099 0
71
+ H H23 1 0.61811215 0.38923252 0.15146637 1 0 0.318457 0 0.848329 0 0 0.305094 0 0.900739 0 0 0.311772 0 0.895723 0 0 0.343004 0.300457 0 0.904229 0
72
+ H H24 1 0.08567858 0.97152393 0.07071061 1 0 0.4348 0 0.866099 0 0 0.405182 0 0.926677 0 0 0.415216 0 0.912282 0 0 0.298996 0.398221 0 0.936668 0
73
+ H H25 1 0.91431964 0.02848307 0.92929414 1 0 0.434709 0 0.86622 0 0 0.40514 0 0.926706 0 0 0.415172 0 0.912315 0 0 0.298993 0.398182 0 0.936691 0
74
+ H H26 1 0.98388514 0.89193039 0.06735987 1 0 0.434404 0 0.873311 0 0 0.401776 0 0.939766 0 0 0.412791 0 0.92369 0 0 0.296437 0.394031 0 0.951048 0
75
+ H H27 1 0.01611415 0.10807665 0.93264068 1 0 0.434493 0 0.873209 0 0 0.401882 0 0.939626 0 0 0.412896 0 0.92355 0 0 0.296478 0.394143 0 0.950895 0
76
+ C C28 1 0.81541264 0.86661615 0.52624777 1 0 0.677938 0 3.853645 0 0 0.624042 0 4.145364 0 0 0.659524 0 4.136274 0 0 0.223265 0.599823 0 4.150881 0
77
+ C C29 1 0.18459589 0.13338606 0.47375042 1 0 0.67816 0 3.853144 0 0 0.624217 0 4.144972 0 0 0.659698 0 4.135882 0 0 0.223419 0.599999 0 4.150487 0
78
+ C C30 1 0.26396954 0.70666493 0.61152549 1 0 -0.018439 0 3.649566 0 0 -0.055347 0 3.908608 0 0 -0.054047 0 3.929119 0 0 0.012904 -0.056085 0 3.894803 0
79
+ C C31 1 0.73602783 0.29333248 0.38847021 1 0 -0.018399 0 3.649523 0 0 -0.055239 0 3.908561 0 0 -0.053944 0 3.929077 0 0 0.012986 -0.055979 0 3.894762 0
80
+ C C32 1 0.38724125 0.65724282 0.64233994 1 0 0.117021 0 3.76268 0 0 0.107612 0 4.015992 0 0 0.108976 0 4.039758 0 0 0.087588 0.106715 0 3.999913 0
81
+ C C33 1 0.61275504 0.34275459 0.35765625 1 0 0.117056 0 3.762584 0 0 0.10769 0 4.015841 0 0 0.109056 0 4.039607 0 0 0.087635 0.106788 0 3.999771 0
82
+ C C34 1 0.54783006 0.62313575 0.55007107 1 0 0.031037 0 3.842667 0 0 0.044796 0 4.080146 0 0 0.046213 0 4.103119 0 0 -0.005053 0.043784 0 4.064618 0
83
+ C C35 1 0.45216620 0.37685878 0.44992379 1 0 0.030983 0 3.842601 0 0 0.04472 0 4.080072 0 0 0.046135 0 4.103063 0 0 -0.005076 0.043715 0 4.064541 0
84
+ C C36 1 0.59612452 0.67132805 0.41093997 1 0 -0.098355 0 3.723287 0 0 -0.116364 0 3.968974 0 0 -0.119673 0 3.990489 0 0 -0.084307 -0.114304 0 3.954769 0
85
+ C C37 1 0.40386541 0.32867515 0.58905990 1 0 -0.098184 0 3.722748 0 0 -0.116079 0 3.968452 0 0 -0.119421 0 3.989953 0 0 -0.08418 -0.114028 0 3.954247 0
86
+ C C38 1 0.74842281 0.64115869 0.32012425 1 0 -0.079544 0 3.740117 0 0 -0.102673 0 3.989504 0 0 -0.10327 0 4.009878 0 0 -0.084423 -0.102421 0 3.975859 0
87
+ C C39 1 0.25156782 0.35884256 0.67987751 1 0 -0.079616 0 3.740306 0 0 -0.102793 0 3.989636 0 0 -0.103393 0 4.010024 0 0 -0.084484 -0.10253 0 3.975994 0
88
+ C C40 1 0.80957938 0.51032505 0.50254105 1 0 -0.072836 0 3.720336 0 0 -0.094663 0 3.968979 0 0 -0.095057 0 3.989223 0 0 -0.085146 -0.094396 0 3.955299 0
89
+ C C41 1 0.19041728 0.48967135 0.49745979 1 0 -0.072701 0 3.720236 0 0 -0.094546 0 3.968856 0 0 -0.09495 0 3.989124 0 0 -0.085107 -0.094278 0 3.955172 0
90
+ C C42 1 0.85703805 0.56035093 0.36506114 1 0 -0.012328 0 3.803775 0 0 0.007026 0 4.042529 0 0 0.004197 0 4.064836 0 0 -0.010215 0.008857 0 4.027724 0
91
+ C C43 1 0.14295323 0.43964549 0.63494026 1 0 -0.012486 0 3.803911 0 0 0.006912 0 4.042624 0 0 0.004083 0 4.06493 0 0 -0.010299 0.008746 0 4.027811 0
92
+ C C44 1 0.01798940 0.52969082 0.26774498 1 0 0.306311 0 3.790043 0 0 0.273604 0 4.056585 0 0 0.2868 0 4.073739 0 0 0.22789 0.264961 0 4.044694 0
93
+ C C45 1 0.98200085 0.47030848 0.73225823 1 0 0.306302 0 3.790121 0 0 0.273579 0 4.056665 0 0 0.286774 0 4.073819 0 0 0.227912 0.264937 0 4.04477 0
94
+ C C46 1 0.79710159 0.06411547 0.70289342 1 0 0.657667 0 3.873955 0 0 0.606941 0 4.161223 0 0 0.641227 0 4.154982 0 0 0.21212 0.583802 0 4.164593 0
95
+ C C47 1 0.20290724 0.93588290 0.29710068 1 0 0.657671 0 3.873579 0 0 0.606991 0 4.160749 0 0 0.641279 0 4.154511 0 0 0.212169 0.583849 0 4.16412 0
96
+ C C48 1 0.25140387 0.11981844 0.97892457 1 0 0.661763 0 3.890153 0 0 0.607302 0 4.18413 0 0 0.64163 0 4.176323 0 0 0.216685 0.584494 0 4.188371 0
97
+ C C49 1 0.74859749 0.88018280 0.02107515 1 0 0.661773 0 3.890282 0 0 0.607313 0 4.184245 0 0 0.641641 0 4.176439 0 0 0.216681 0.584502 0 4.188489 0
98
+ C C50 1 0.39293051 0.06658171 0.85207354 1 0 -0.070742 0 3.759532 0 0 -0.047297 0 3.999107 0 0 -0.056161 0 4.021868 0 0 -0.015793 -0.041943 0 3.984127 0
99
+ C C51 1 0.60707476 0.93341760 0.14792477 1 0 -0.070592 0 3.759554 0 0 -0.04721 0 3.999178 0 0 -0.056072 0 4.021934 0 0 -0.015795 -0.041853 0 3.9842 0
100
+ C C52 1 0.52308880 0.09492615 0.82564015 1 0 -0.054415 0 3.681148 0 0 -0.091926 0 3.933386 0 0 -0.089101 0 3.95033 0 0 -0.070417 -0.093503 0 3.922373 0
101
+ C C53 1 0.47691866 0.90507604 0.17435945 1 0 -0.054355 0 3.681105 0 0 -0.091837 0 3.933357 0 0 -0.089006 0 3.950301 0 0 -0.070426 -0.093417 0 3.922342 0
102
+ C C54 1 0.66180810 0.03434399 0.71828543 1 0 -0.084186 0 3.745147 0 0 -0.068069 0 3.982272 0 0 -0.075101 0 4.002982 0 0 -0.013442 -0.063824 0 3.968536 0
103
+ C C55 1 0.33819539 0.96565430 0.28171851 1 0 -0.084204 0 3.745225 0 0 -0.068112 0 3.982368 0 0 -0.075157 0 4.003095 0 0 -0.013389 -0.063865 0 3.968631 0
104
+ C C56 1 0.66942457 0.94522956 0.63453530 1 0 -0.051306 0 3.700152 0 0 -0.035083 0 3.928268 0 0 -0.037397 0 3.946528 0 0 -0.000447 -0.033187 0 3.915824 0
105
+ C C57 1 0.33058531 0.05476589 0.36546070 1 0 -0.05119 0 3.700119 0 0 -0.034991 0 3.92828 0 0 -0.037299 0 3.946547 0 0 -0.000414 -0.033094 0 3.915832 0
106
+ C C58 1 0.53620139 0.92647688 0.65335890 1 0 -0.0753 0 3.714145 0 0 -0.096677 0 3.964544 0 0 -0.099589 0 3.984518 0 0 -0.082334 -0.094865 0 3.951474 0
107
+ C C59 1 0.46380490 0.07351657 0.34664557 1 0 -0.07535 0 3.714295 0 0 -0.096712 0 3.964692 0 0 -0.099635 0 3.984675 0 0 -0.082339 -0.094901 0 3.951622 0
108
+ C C60 1 0.39893269 0.98523543 0.76234136 1 0 -0.038801 0 3.692992 0 0 -0.067907 0 3.9473 0 0 -0.064992 0 3.963679 0 0 -0.07458 -0.06979 0 3.93635 0
109
+ C C61 1 0.60107402 0.01476285 0.23766392 1 0 -0.038989 0 3.693034 0 0 -0.068049 0 3.947322 0 0 -0.065135 0 3.963702 0 0 -0.074576 -0.069935 0 3.936378 0
110
+ C C62 1 0.65705418 0.54192265 0.59441775 1 0 -0.102853 0 3.714171 0 0 -0.12436 0 3.964001 0 0 -0.127764 0 3.984583 0 0 -0.089454 -0.121867 0 3.949926 0
111
+ C C63 1 0.34294530 0.45807185 0.40557845 1 0 -0.102911 0 3.71427 0 0 -0.124418 0 3.964096 0 0 -0.127834 0 3.984688 0 0 -0.089448 -0.121922 0 3.950016 0
112
+ C C64 1 0.17427001 0.67942210 0.83825700 1 0 0.243586 0 3.654913 0 0 0.178992 0 3.933312 0 0 0.194056 0 3.944337 0 0 0.152065 0.169169 0 3.925619 0
113
+ C C65 1 0.82572493 0.32058208 0.16173859 1 0 0.243697 0 3.654977 0 0 0.179135 0 3.93339 0 0 0.194201 0 3.944414 0 0 0.152105 0.169312 0 3.925696 0
114
+ N N66 1 0.13347513 0.71917027 0.73365401 1 0 -0.37936 0 3.298842 0 0 -0.300477 0 3.59803 0 0 -0.320587 0 3.61011 0 0 -0.351623 -0.286901 0 3.589713 0
115
+ N N67 1 0.86652296 0.28082813 0.26633934 1 0 -0.379353 0 3.298793 0 0 -0.300513 0 3.598007 0 0 -0.320622 0 3.610087 0 0 -0.351638 -0.286935 0 3.589692 0
116
+ N N68 1 0.32592877 0.64132816 0.78711260 1 0 -0.312669 0 3.413931 0 0 -0.252785 0 3.647911 0 0 -0.268354 0 3.662291 0 0 -0.3658 -0.242461 0 3.638233 0
117
+ N N69 1 0.67406825 0.35867020 0.21288494 1 0 -0.312743 0 3.414225 0 0 -0.252882 0 3.648221 0 0 -0.268447 0 3.662596 0 0 -0.365811 -0.242557 0 3.638547 0
118
+ N N70 1 0.11037846 0.41476323 0.21014439 1 0 -0.343211 0 3.143504 0 0 -0.280408 0 3.438253 0 0 -0.298819 0 3.450432 0 0 -0.228043 -0.268367 0 3.429735 0
119
+ N N71 1 0.88961325 0.58523800 0.78985967 1 0 -0.34319 0 3.143592 0 0 -0.280391 0 3.438354 0 0 -0.298803 0 3.450531 0 0 -0.228017 -0.268348 0 3.429832 0
120
+ N N72 1 0.24647734 0.43185071 0.12333289 1 0 -0.056549 0 2.939664 0 0 -0.058686 0 3.236824 0 0 -0.055507 0 3.246125 0 0 -0.096171 -0.060541 0 3.230438 0
121
+ N N73 1 0.75351683 0.56814662 0.87667448 1 0 -0.0565 0 2.939725 0 0 -0.058632 0 3.236883 0 0 -0.055452 0 3.246181 0 0 -0.096174 -0.060486 0 3.230495 0
122
+ N N74 1 0.23832769 0.55165131 0.12774200 1 0 -0.102363 0 2.963033 0 0 -0.101727 0 3.267199 0 0 -0.100888 0 3.276384 0 0 -0.106076 -0.102301 0 3.260903 0
123
+ N N75 1 0.76166614 0.44834698 0.87226628 1 0 -0.10242 0 2.962953 0 0 -0.101795 0 3.267133 0 0 -0.100955 0 3.27631 0 0 -0.106071 -0.102367 0 3.260838 0
124
+ N N76 1 0.09557270 0.61603840 0.21833789 1 0 -0.383697 0 3.225334 0 0 -0.31152 0 3.538007 0 0 -0.331898 0 3.547965 0 0 -0.253026 -0.298073 0 3.530966 0
125
+ N N77 1 0.90442112 0.38395991 0.78166667 1 0 -0.383599 0 3.225247 0 0 -0.311418 0 3.537918 0 0 -0.331792 0 3.54787 0 0 -0.253024 -0.297973 0 3.530878 0
126
+ O O78 1 0.78287237 0.18496948 0.70360204 1 0 -0.628731 0 1.997044 0 0 -0.557217 0 2.258301 0 0 -0.58581 0 2.243097 0 0 -0.319879 -0.536832 0 2.267635 0
127
+ O O79 1 0.21713184 0.81502980 0.29639954 1 0 -0.628663 0 1.996954 0 0 -0.557169 0 2.258187 0 0 -0.585763 0 2.24298 0 0 -0.319854 -0.536785 0 2.267525 0
128
+ O O80 1 0.83447044 0.88334334 0.39927235 1 0 -0.610977 0 2.026068 0 0 -0.54269 0 2.290874 0 0 -0.571716 0 2.276929 0 0 -0.305456 -0.522233 0 2.299578 0
129
+ O O81 1 0.16553273 0.11665883 0.60073011 1 0 -0.611114 0 2.026061 0 0 -0.542773 0 2.290838 0 0 -0.571798 0 2.27689 0 0 -0.305465 -0.522325 0 2.299563 0
130
+ O O82 1 0.91298287 0.78333283 0.56221480 1 0 -0.633259 0 2.067507 0 0 -0.567025 0 2.341734 0 0 -0.595888 0 2.327558 0 0 -0.305495 -0.54682 0 2.351006 0
131
+ O O83 1 0.08703071 0.21667326 0.43777857 1 0 -0.633394 0 2.067238 0 0 -0.567151 0 2.341507 0 0 -0.596012 0 2.327325 0 0 -0.305638 -0.54695 0 2.350786 0
132
+ O O84 1 0.91456748 0.97447169 0.69630134 1 0 -0.617407 0 2.035429 0 0 -0.552688 0 2.282539 0 0 -0.579387 0 2.271662 0 0 -0.304246 -0.53395 0 2.289321 0
133
+ O O85 1 0.08544100 0.02552767 0.30368995 1 0 -0.617467 0 2.035165 0 0 -0.55272 0 2.282204 0 0 -0.579419 0 2.271325 0 0 -0.304322 -0.533997 0 2.289013 0
134
+ O O86 1 0.26396675 0.17045476 0.06836606 1 0 -0.611703 0 2.100588 0 0 -0.544926 0 2.371314 0 0 -0.573569 0 2.35936 0 0 -0.304026 -0.525513 0 2.378921 0
135
+ O O87 1 0.73603493 0.82954257 0.93163793 1 0 -0.611747 0 2.100681 0 0 -0.544931 0 2.371366 0 0 -0.573575 0 2.359412 0 0 -0.304011 -0.525529 0 2.379003 0
136
+ O O88 1 0.12642684 0.11075437 0.99585566 1 0 -0.683968 0 2.069081 0 0 -0.619683 0 2.298676 0 0 -0.644389 0 2.286499 0 0 -0.325271 -0.602392 0 2.306082 0
137
+ O O89 1 0.87357628 0.88924498 0.00413804 1 0 -0.683941 0 2.069137 0 0 -0.619647 0 2.2987 0 0 -0.644355 0 2.286523 0 0 -0.325277 -0.602357 0 2.306117 0
138
+ O O90 1 0.07034909 0.88497365 0.08739804 1 0 -0.845163 0 1.920101 0 0 -0.77765 0 2.138049 0 0 -0.800009 0 2.101414 0 0 -0.584823 -0.761843 0 2.163009 0
139
+ O O91 1 0.92964948 0.11503241 0.91260486 1 0 -0.845186 0 1.920167 0 0 -0.77769 0 2.138098 0 0 -0.800063 0 2.101485 0 0 -0.584863 -0.761885 0 2.163055 0
qmof_database/relaxed_structures/qmof-2b3bd76.cif ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH6C10(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.56661087
5
+ _cell_length_b 6.56661450
6
+ _cell_length_c 13.71431956
7
+ _cell_angle_alpha 103.77698809
8
+ _cell_angle_beta 103.77594123
9
+ _cell_angle_gamma 90.08274771
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH6C10(NO)4
12
+ _chemical_formula_sum 'Ca2 H12 C20 N8 O8'
13
+ _cell_volume 556.77067558
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ca Ca0 1 0.87548125 0.12452330 0.74999967 1 0 1.40732 0 1.250184 0 0 1.247457 0 1.619253 0 0 1.29373 0 1.577474 0 0 0.862557 1.212849 0 1.648385 0
49
+ Ca Ca1 1 0.12452494 0.87548099 0.25000230 1 0 1.407362 0 1.250136 0 0 1.247472 0 1.619248 0 0 1.293706 0 1.577548 0 0 0.862564 1.212871 0 1.648368 0
50
+ H H2 1 0.73921710 0.81789942 0.47890932 1 0 0.094175 0 0.943048 0 0 0.100034 0 1.008352 0 0 0.104008 0 1.003539 0 0 0.125816 0.097002 0 1.012089 0
51
+ H H3 1 0.26077783 0.18210015 0.52109155 1 0 0.094178 0 0.943049 0 0 0.100037 0 1.008355 0 0 0.10401 0 1.003543 0 0 0.12581 0.097004 0 1.012092 0
52
+ H H4 1 0.73965361 0.16067526 0.47896780 1 0 0.095389 0 0.943324 0 0 0.101402 0 1.008375 0 0 0.105253 0 1.003757 0 0 0.126742 0.098446 0 1.011994 0
53
+ H H5 1 0.26034093 0.83931803 0.52103231 1 0 0.09534 0 0.943355 0 0 0.101368 0 1.008407 0 0 0.105221 0 1.003787 0 0 0.126722 0.098411 0 1.012032 0
54
+ H H6 1 0.83931923 0.26033639 0.02102723 1 0 0.095312 0 0.94343 0 0 0.101315 0 1.00853 0 0 0.105159 0 1.003907 0 0 0.126731 0.09836 0 1.012145 0
55
+ H H7 1 0.81789449 0.73921113 0.97890484 1 0 0.094163 0 0.94308 0 0 0.10002 0 1.008383 0 0 0.103995 0 1.003568 0 0 0.125809 0.096984 0 1.012125 0
56
+ H H8 1 0.16067550 0.73966004 0.97897618 1 0 0.0953 0 0.943381 0 0 0.101322 0 1.008478 0 0 0.105164 0 1.003854 0 0 0.12674 0.098368 0 1.01209 0
57
+ H H9 1 0.18209819 0.26077745 0.02109160 1 0 0.09419 0 0.943002 0 0 0.100025 0 1.008328 0 0 0.103999 0 1.003516 0 0 0.125798 0.096991 0 1.01207 0
58
+ H H10 1 0.68886269 0.43894428 0.37797966 1 0 0.118996 0 0.921185 0 0 0.132745 0 0.970196 0 0 0.135826 0 0.970455 0 0 0.118628 0.13052 0 0.970291 0
59
+ H H11 1 0.31113048 0.56105216 0.62202357 1 0 0.118983 0 0.921163 0 0 0.132763 0 0.970151 0 0 0.135844 0 0.97041 0 0 0.118635 0.130539 0 0.970245 0
60
+ H H12 1 0.56105303 0.31112764 0.12201933 1 0 0.119023 0 0.921194 0 0 0.132746 0 0.970236 0 0 0.135825 0 0.970499 0 0 0.118637 0.130521 0 0.970331 0
61
+ H H13 1 0.43893680 0.68886565 0.87797879 1 0 0.11897 0 0.92121 0 0 0.132734 0 0.970201 0 0 0.135814 0 0.970462 0 0 0.118613 0.130507 0 0.970297 0
62
+ C C14 1 0.89438610 0.64335998 0.78794742 1 0 0.591404 0 3.962573 0 0 0.542796 0 4.264151 0 0 0.576485 0 4.254213 0 0 0.217667 0.519927 0 4.269944 0
63
+ C C15 1 0.10561734 0.35665060 0.21205277 1 0 0.591383 0 3.962542 0 0 0.542782 0 4.264116 0 0 0.57647 0 4.254171 0 0 0.217698 0.519904 0 4.269904 0
64
+ C C16 1 0.35664974 0.10561513 0.71204771 1 0 0.59158 0 3.962348 0 0 0.542983 0 4.263916 0 0 0.576673 0 4.253975 0 0 0.21775 0.52011 0 4.269708 0
65
+ C C17 1 0.64335978 0.89439231 0.28794916 1 0 0.591434 0 3.962611 0 0 0.54281 0 4.264211 0 0 0.576501 0 4.254265 0 0 0.217668 0.519934 0 4.270002 0
66
+ C C18 1 0.83509904 0.58433785 0.66952500 1 0 0.240932 0 3.763138 0 0 0.229489 0 4.016289 0 0 0.237787 0 4.030677 0 0 0.24944 0.223753 0 4.006693 0
67
+ C C19 1 0.16489460 0.41566644 0.33047481 1 0 0.240938 0 3.763198 0 0 0.229499 0 4.016334 0 0 0.237798 0 4.030714 0 0 0.249451 0.223797 0 4.006692 0
68
+ C C20 1 0.41566539 0.16489159 0.83047110 1 0 0.240901 0 3.763268 0 0 0.22946 0 4.016432 0 0 0.237753 0 4.030828 0 0 0.249439 0.223728 0 4.006831 0
69
+ C C21 1 0.58434307 0.83509857 0.16952732 1 0 0.24073 0 3.763323 0 0 0.229305 0 4.016459 0 0 0.237596 0 4.030851 0 0 0.249368 0.22359 0 4.006837 0
70
+ C C22 1 0.75905238 0.69021633 0.51811787 1 0 0.187265 0 3.654462 0 0 0.154004 0 3.918459 0 0 0.16353 0 3.932073 0 0 0.080512 0.147863 0 3.90947 0
71
+ C C23 1 0.24094392 0.30978010 0.48188135 1 0 0.187299 0 3.654498 0 0 0.154038 0 3.918524 0 0 0.163566 0 3.932136 0 0 0.08053 0.147896 0 3.909539 0
72
+ C C24 1 0.75934283 0.32740179 0.51820075 1 0 0.188223 0 3.653045 0 0 0.154945 0 3.91699 0 0 0.164527 0 3.930622 0 0 0.080571 0.148768 0 3.907979 0
73
+ C C25 1 0.24065946 0.67258993 0.48180153 1 0 0.188272 0 3.653043 0 0 0.15497 0 3.917016 0 0 0.164549 0 3.930647 0 0 0.080569 0.148792 0 3.908007 0
74
+ C C26 1 0.67259211 0.24065704 0.98179602 1 0 0.188406 0 3.653049 0 0 0.155084 0 3.917064 0 0 0.164678 0 3.930684 0 0 0.080605 0.148905 0 3.908056 0
75
+ C C27 1 0.69021251 0.75904971 0.01811521 1 0 0.187211 0 3.654607 0 0 0.153965 0 3.918583 0 0 0.163489 0 3.932198 0 0 0.080485 0.147821 0 3.909602 0
76
+ C C28 1 0.32740300 0.75934568 0.01820669 1 0 0.188442 0 3.652894 0 0 0.155061 0 3.91697 0 0 0.164659 0 3.930584 0 0 0.080593 0.148883 0 3.907965 0
77
+ C C29 1 0.30978094 0.24095144 0.98187984 1 0 0.187326 0 3.654538 0 0 0.154095 0 3.918523 0 0 0.163621 0 3.932141 0 0 0.080558 0.147949 0 3.909541 0
78
+ C C30 1 0.73119489 0.48092571 0.46227625 1 0 -0.157992 0 3.686814 0 0 -0.176608 0 3.95137 0 0 -0.186364 0 3.97293 0 0 -0.075114 -0.170583 0 3.937501 0
79
+ C C31 1 0.26880121 0.51906759 0.53772623 1 0 -0.157972 0 3.686875 0 0 -0.176633 0 3.951494 0 0 -0.18639 0 3.973059 0 0 -0.075104 -0.170607 0 3.937623 0
80
+ C C32 1 0.51906801 0.26879767 0.03772186 1 0 -0.158114 0 3.686887 0 0 -0.176698 0 3.951479 0 0 -0.186454 0 3.973037 0 0 -0.075132 -0.170671 0 3.937609 0
81
+ C C33 1 0.48092164 0.73119248 0.96227660 1 0 -0.157937 0 3.686778 0 0 -0.176532 0 3.951345 0 0 -0.186287 0 3.972903 0 0 -0.075018 -0.170507 0 3.937481 0
82
+ N N34 1 0.81134418 0.74268519 0.62220452 1 0 -0.378262 0 3.120257 0 0 -0.325732 0 3.374519 0 0 -0.342054 0 3.391153 0 0 -0.322216 -0.31448 0 3.363088 0
83
+ N N35 1 0.18866025 0.25731596 0.37779470 1 0 -0.37831 0 3.120298 0 0 -0.325775 0 3.374562 0 0 -0.342089 0 3.39119 0 0 -0.322234 -0.314535 0 3.363119 0
84
+ N N36 1 0.81153904 0.37881964 0.62228566 1 0 -0.381144 0 3.121943 0 0 -0.328649 0 3.376585 0 0 -0.344983 0 3.393167 0 0 -0.324458 -0.31739 0 3.365187 0
85
+ N N37 1 0.18845922 0.62118308 0.37771668 1 0 -0.381187 0 3.121849 0 0 -0.328683 0 3.376505 0 0 -0.345008 0 3.393084 0 0 -0.324475 -0.317436 0 3.365096 0
86
+ N N38 1 0.62118221 0.18845577 0.87771070 1 0 -0.381184 0 3.121988 0 0 -0.328675 0 3.376663 0 0 -0.345006 0 3.393246 0 0 -0.324468 -0.317414 0 3.365261 0
87
+ N N39 1 0.74268467 0.81133958 0.12220202 1 0 -0.378155 0 3.120337 0 0 -0.32563 0 3.374572 0 0 -0.341943 0 3.391209 0 0 -0.322181 -0.314386 0 3.363136 0
88
+ N N40 1 0.37882360 0.81154224 0.12229197 1 0 -0.381177 0 3.121927 0 0 -0.328653 0 3.376602 0 0 -0.344977 0 3.39318 0 0 -0.324477 -0.317402 0 3.365196 0
89
+ N N41 1 0.25731663 0.18866157 0.87779320 1 0 -0.378348 0 3.120366 0 0 -0.325816 0 3.374625 0 0 -0.342137 0 3.391266 0 0 -0.322243 -0.314565 0 3.363191 0
90
+ O O42 1 0.91624412 0.83738639 0.83241515 1 0 -0.651441 0 1.997024 0 0 -0.604082 0 2.242221 0 0 -0.630452 0 2.233698 0 0 -0.35407 -0.585124 0 2.247268 0
91
+ O O43 1 0.08376550 0.16262263 0.16758483 1 0 -0.651455 0 1.996922 0 0 -0.604092 0 2.242104 0 0 -0.630452 0 2.233578 0 0 -0.354085 -0.585147 0 2.247178 0
92
+ O O44 1 0.91706632 0.49374234 0.83245521 1 0 -0.651206 0 1.99934 0 0 -0.604067 0 2.244829 0 0 -0.630423 0 2.236314 0 0 -0.354799 -0.585109 0 2.249829 0
93
+ O O45 1 0.08292291 0.50626665 0.16754463 1 0 -0.651147 0 1.999288 0 0 -0.603987 0 2.244729 0 0 -0.63035 0 2.236248 0 0 -0.354805 -0.58503 0 2.249733 0
94
+ O O46 1 0.50627546 0.08292954 0.66754241 1 0 -0.651212 0 1.999129 0 0 -0.604084 0 2.244628 0 0 -0.630437 0 2.236111 0 0 -0.354832 -0.585152 0 2.249694 0
95
+ O O47 1 0.83738441 0.91624738 0.33241561 1 0 -0.651466 0 1.997039 0 0 -0.604099 0 2.242244 0 0 -0.630465 0 2.233723 0 0 -0.354054 -0.585147 0 2.247305 0
96
+ O O48 1 0.49374445 0.91706848 0.33245895 1 0 -0.651198 0 1.999373 0 0 -0.604047 0 2.244854 0 0 -0.630407 0 2.236365 0 0 -0.354825 -0.585089 0 2.249856 0
97
+ O O49 1 0.16262588 0.08377263 0.66758205 1 0 -0.651542 0 1.996982 0 0 -0.604184 0 2.242173 0 0 -0.630556 0 2.233649 0 0 -0.354114 -0.585222 0 2.247219 0
qmof_database/relaxed_structures/qmof-2c2f130.cif ADDED
@@ -0,0 +1,329 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuPH16C12N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.67747807
5
+ _cell_length_b 16.49467529
6
+ _cell_length_c 18.04325887
7
+ _cell_angle_alpha 90.01828083
8
+ _cell_angle_beta 89.99928717
9
+ _cell_angle_gamma 90.00043452
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuPH16C12N3O4
12
+ _chemical_formula_sum 'Cu8 P8 H128 C96 N24 O32'
13
+ _cell_volume 2880.18858244
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.57910031 0.94084911 0.82736580 1 1.01624 0.529225 0.759768 0.780388 0.706966 2.283252 0.529
35
+ Cu Cu1 1 0.42099507 0.55916249 0.32737046 1 1.019879 -0.551836 0.761827 0.783872 -0.723843 2.27749 -0.551
36
+ Cu Cu2 1 0.07909899 0.05915200 0.67264515 1 1.016121 -0.529214 0.759728 0.780542 -0.695622 2.282937 -0.529
37
+ Cu Cu3 1 0.92098806 0.44084271 0.17262531 1 1.01992 -0.551954 0.761841 0.783826 -0.724011 2.277746 -0.551
38
+ Cu Cu4 1 0.42085038 0.05921801 0.17265697 1 1.016215 0.529141 0.759568 0.78034 0.706765 2.283103 0.529
39
+ Cu Cu5 1 0.57905998 0.44075186 0.67272322 1 1.016299 -0.529447 0.75987 0.780429 -0.695792 2.283545 -0.529
40
+ Cu Cu6 1 0.92085376 0.94078234 0.32734046 1 1.016289 -0.529133 0.759587 0.780312 -0.69543 2.283405 -0.529
41
+ Cu Cu7 1 0.07906183 0.55925106 0.82726944 1 1.016374 0.529313 0.759933 0.780549 0.706927 2.283655 0.529
42
+ P P8 1 0.82167935 0.97264219 0.73398063 1 3.347964 0.003014 0.310062 1.259579 0.003459 5.435761 0.004
43
+ P P9 1 0.17794861 0.52741115 0.23391688 1 3.348801 -0.004488 0.309344 1.260366 -0.008484 5.438466 -0.004
44
+ P P10 1 0.32168871 0.02735070 0.76602600 1 3.347856 -0.003014 0.309939 1.25938 -0.003283 5.435708 -0.004
45
+ P P11 1 0.67793578 0.47257741 0.26607988 1 3.348903 -0.004545 0.309312 1.260197 -0.008583 5.438559 -0.004
46
+ P P12 1 0.17826823 0.02736490 0.26602163 1 3.347824 0.003014 0.310384 1.260356 0.003454 5.435051 0.004
47
+ P P13 1 0.82176338 0.47261594 0.76603494 1 3.348436 -0.003085 0.31015 1.260133 -0.003388 5.435153 -0.004
48
+ P P14 1 0.67826818 0.97264064 0.23398124 1 3.347901 -0.003015 0.310258 1.260126 -0.003283 5.435265 -0.004
49
+ P P15 1 0.32174521 0.52738968 0.73396394 1 3.347772 0.003032 0.309995 1.259817 0.003461 5.435574 0.004
50
+ H H16 1 0.69782264 0.80430128 0.77701430 1 0.084072 0.003497 0.105709 0.099963 0.001586 1.020334 0.003
51
+ H H17 1 0.30270019 0.69540471 0.27706438 1 0.08312 -0.003694 0.10577 0.100297 -0.001655 1.019322 -0.003
52
+ H H18 1 0.19784658 0.19571358 0.72299279 1 0.084142 -0.003502 0.10568 0.099985 -0.00156 1.020259 -0.003
53
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+ O O289 1 0.51720348 0.69802550 0.21031172 1 -1.233381 -0.000649 -0.599923 -0.760596 -0.000365 1.895408 0.0
324
+ O O290 1 0.98237012 0.19773914 0.78934145 1 -1.230051 -0.000477 -0.599129 -0.759234 -0.000256 1.896742 0.0
325
+ O O291 1 0.01716946 0.30196289 0.28969772 1 -1.229035 0.001056 -0.599693 -0.760368 0.000681 1.895639 0.001
326
+ O O292 1 0.51754773 0.19784652 0.28925389 1 -1.231959 -0.00129 -0.599008 -0.759692 -0.000817 1.896161 -0.001
327
+ O O293 1 0.48239692 0.30224527 0.78938630 1 -1.229348 -0.000479 -0.599037 -0.759031 -0.000254 1.897549 0.0
328
+ O O294 1 0.01752373 0.80214490 0.21075889 1 -1.232388 -0.000511 -0.598972 -0.759659 -0.000284 1.896145 0.0
329
+ O O295 1 0.98239165 0.69775931 0.71060931 1 -1.23011 0.00047 -0.599136 -0.759231 0.000263 1.89719 0.0
qmof_database/relaxed_structures/qmof-2c7948e.cif ADDED
@@ -0,0 +1,140 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C16(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.70346776
5
+ _cell_length_b 19.67825155
6
+ _cell_length_c 19.67677740
7
+ _cell_angle_alpha 119.35797395
8
+ _cell_angle_beta 94.57597395
9
+ _cell_angle_gamma 94.57750742
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C16(NO)4
12
+ _chemical_formula_sum 'Cu3 H30 C48 N12 O12'
13
+ _cell_volume 1567.36102328
14
+ _cell_formula_units_Z 3
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_pbe_cm5_charge
32
+ _atom_site_pbe_ddec_charge
33
+ _atom_site_pbe_ddec_spin_density
34
+ _atom_site_pbe_ddec_sum_bond_order
35
+ _atom_site_pbe_magmom
36
+ Cu Cu0 1 0.50000217 0.00000005 0.50000017 1 0.812151 0.679303 1.816697 0.5 0.754563 0.72492 0.721299 2.266117 0.56
37
+ Cu Cu1 1 0.50000021 0.49999999 0.00000025 1 0.813712 0.679377 1.815968 0.5 0.754782 0.724101 0.721251 2.268568 0.56
38
+ Cu Cu2 1 0.99999812 0.50000004 0.49999982 1 0.813594 0.679422 1.816057 0.5 0.75451 0.725175 0.721372 2.266981 0.56
39
+ H H3 1 0.61194907 0.62092035 0.18414731 1 0.115655 -6.7e-05 0.939646 0.001 0.126423 0.124723 -2.2e-05 0.998669 0.0
40
+ H H4 1 0.99104056 0.56309218 0.37885921 1 0.115639 -6.3e-05 0.940325 0.001 0.126596 0.12474 -2.1e-05 0.999029 0.0
41
+ H H5 1 0.42838958 0.81582057 0.43679878 1 0.115315 -6.6e-05 0.939854 0.001 0.12635 0.124579 -2.1e-05 0.99863 0.0
42
+ H H6 1 0.38804716 0.37908015 0.81585355 1 0.115652 -6.7e-05 0.939693 0.001 0.126407 0.124697 -2.2e-05 0.998738 0.0
43
+ H H7 1 0.00895753 0.43690773 0.62113936 1 0.115619 -6.7e-05 0.940385 0.001 0.126589 0.124728 -2.1e-05 0.999076 0.0
44
+ H H8 1 0.57160851 0.18417934 0.56320081 1 0.115286 -6.8e-05 0.939881 0.001 0.126329 0.124544 -2.1e-05 0.998658 0.0
45
+ H H9 1 0.97467365 0.78227683 0.31218473 1 0.109912 0.000392 0.938173 0.0 0.106697 0.117863 0.000401 0.999355 0.0
46
+ H H10 1 0.19277280 0.52975684 0.21759372 1 0.108739 0.000392 0.938167 0.0 0.106442 0.117201 0.000401 0.999031 0.0
47
+ H H11 1 0.66296546 0.68785103 0.47018243 1 0.109138 0.000394 0.938554 0.0 0.106443 0.117426 0.000402 0.999463 0.0
48
+ H H12 1 0.02532530 0.21772485 0.68781676 1 0.109946 0.000394 0.938177 0.0 0.106708 0.117893 0.000401 0.999358 0.0
49
+ H H13 1 0.80723139 0.47024248 0.78240519 1 0.108764 0.000392 0.938155 0.0 0.106443 0.117226 0.000401 0.999013 0.0
50
+ H H14 1 0.33703688 0.31214888 0.52981724 1 0.109138 0.000393 0.938561 0.0 0.106437 0.117422 0.000402 0.999475 0.0
51
+ H H15 1 0.59717322 0.85959531 0.20727504 1 0.105971 5.7e-05 0.940026 0.0 0.105876 0.114013 2e-06 0.998136 0.0
52
+ H H16 1 0.73767220 0.34751899 0.14043994 1 0.105705 5.7e-05 0.9387 0.0 0.10592 0.113989 2e-06 0.996745 0.0
53
+ H H17 1 0.39065286 0.79276193 0.65233359 1 0.106392 5.9e-05 0.938969 0.0 0.105942 0.114479 2e-06 0.997185 0.0
54
+ H H18 1 0.40282332 0.14040578 0.79272509 1 0.105961 5.7e-05 0.940072 0.0 0.105884 0.113999 2e-06 0.998192 0.0
55
+ H H19 1 0.26232712 0.65247916 0.85955982 1 0.105693 5.6e-05 0.938736 0.0 0.105931 0.114011 2e-06 0.996738 0.0
56
+ H H20 1 0.60934949 0.20723798 0.34766659 1 0.106334 5.6e-05 0.939063 0.0 0.10593 0.114457 2e-06 0.997236 0.0
57
+ H H21 1 0.43282355 0.74082209 0.07311558 1 0.124695 1.4e-05 0.929883 0.0 0.111653 0.133478 0.000107 0.982757 0.0
58
+ H H22 1 0.69152428 0.33210361 0.25916844 1 0.124978 1.2e-05 0.929032 0.0 0.111532 0.133449 0.000108 0.982412 0.0
59
+ H H23 1 0.36013580 0.92693678 0.66780368 1 0.124515 1.3e-05 0.928722 0.0 0.111325 0.133676 0.000108 0.981273 0.0
60
+ H H24 1 0.56717085 0.25917900 0.92688502 1 0.124661 1.1e-05 0.929852 0.0 0.111645 0.13343 0.000107 0.982734 0.0
61
+ H H25 1 0.30847836 0.66789690 0.74083203 1 0.125029 1.1e-05 0.929049 0.0 0.111547 0.133515 0.000108 0.982406 0.0
62
+ H H26 1 0.63986442 0.07306314 0.33219544 1 0.124445 1e-05 0.928718 0.0 0.111295 0.133615 0.000107 0.981269 0.0
63
+ H H27 1 0.04019153 0.59946499 0.00102559 1 0.321201 -0.000372 0.915523 0.0 0.322448 0.287395 -0.00017 0.999567 0.0
64
+ H H28 1 0.44018188 0.40146949 0.40055164 1 0.320966 -0.000372 0.913788 0.0 0.322194 0.287 -0.000171 0.998365 0.0
65
+ H H29 1 0.03932464 0.99903249 0.59854902 1 0.320427 -0.000371 0.915623 0.0 0.322098 0.286532 -0.000169 0.999588 0.0
66
+ H H30 1 0.95981139 0.40053610 0.99897619 1 0.321156 -0.000372 0.915536 0.0 0.322418 0.28735 -0.00017 0.999574 0.0
67
+ H H31 1 0.55981679 0.59853160 0.59944854 1 0.320953 -0.000373 0.913787 0.0 0.322182 0.286988 -0.000171 0.998368 0.0
68
+ H H32 1 0.96067983 0.00096742 0.40145069 1 0.320402 -0.000371 0.915699 0.0 0.32211 0.286527 -0.000169 0.999615 0.0
69
+ C C33 1 0.76847001 0.63767567 0.15561856 1 0.02003 -0.011488 3.654194 -0.006 0.030505 -0.031431 -0.001675 3.914316 0.001
70
+ C C34 1 0.13057336 0.51777973 0.36216253 1 0.021055 -0.011486 3.655361 -0.006 0.030904 -0.029985 -0.001669 3.915253 0.001
71
+ C C35 1 0.61327346 0.84440558 0.48212550 1 0.020722 -0.011479 3.654566 -0.006 0.030952 -0.030761 -0.001667 3.91496 0.001
72
+ C C36 1 0.23152651 0.36232542 0.84438259 1 0.020002 -0.011493 3.654263 -0.006 0.030525 -0.031451 -0.001675 3.914385 0.001
73
+ C C37 1 0.86942929 0.48222078 0.63783642 1 0.020998 -0.011474 3.655486 -0.006 0.030889 -0.030054 -0.001669 3.915365 0.001
74
+ C C38 1 0.38672918 0.15559492 0.51787396 1 0.020854 -0.011471 3.654481 -0.006 0.031053 -0.030613 -0.001668 3.91485 0.001
75
+ C C39 1 0.07354081 0.77176510 0.26023895 1 -0.077048 -0.006009 3.709202 -0.004 -0.075851 -0.111798 -0.000697 3.940587 0.0
76
+ C C40 1 0.30184614 0.48828602 0.22811492 1 -0.075481 -0.005991 3.708905 -0.004 -0.075966 -0.110613 -0.000688 3.940549 0.0
77
+ C C41 1 0.81374999 0.73980245 0.51161739 1 -0.076142 -0.006005 3.710203 -0.004 -0.075759 -0.111172 -0.000692 3.941655 0.0
78
+ C C42 1 0.92645756 0.22823540 0.73976195 1 -0.077162 -0.006016 3.709282 -0.004 -0.075901 -0.111931 -0.000697 3.94068 0.0
79
+ C C43 1 0.69815650 0.51171448 0.77188556 1 -0.075467 -0.005978 3.708806 -0.004 -0.075935 -0.110608 -0.000687 3.940433 0.0
80
+ C C44 1 0.18625207 0.26019688 0.48838148 1 -0.076191 -0.006 3.710227 -0.004 -0.075772 -0.111229 -0.000692 3.941669 0.0
81
+ C C45 1 0.11258621 0.69503381 0.11961853 1 0.19712 -0.002462 3.791102 -0.001 0.111726 0.175483 0.000602 4.022686 0.001
82
+ C C46 1 0.41707898 0.42437095 0.30487521 1 0.198715 -0.00247 3.788875 -0.001 0.111759 0.176893 0.000597 4.021304 0.001
83
+ C C47 1 0.99319506 0.88044769 0.57555033 1 0.196778 -0.002478 3.790466 -0.001 0.111548 0.175672 0.0006 4.021556 0.001
84
+ C C48 1 0.88741245 0.30496728 0.88038266 1 0.197084 -0.002464 3.791019 -0.001 0.111694 0.175422 0.000602 4.022642 0.001
85
+ C C49 1 0.58292396 0.57563014 0.69512505 1 0.198822 -0.002471 3.788843 -0.001 0.111777 0.176949 0.000597 4.021318 0.001
86
+ C C50 1 0.00680700 0.11955163 0.42444854 1 0.196712 -0.00247 3.790509 -0.001 0.111536 0.175617 0.0006 4.021592 0.001
87
+ C C51 1 0.42288541 0.81493605 0.19836194 1 -0.051757 -0.00477 3.74804 -0.003 -0.081929 -0.081079 -0.000433 3.98661 0.0
88
+ C C52 1 0.60788869 0.38324983 0.18502959 1 -0.050377 -0.004775 3.745688 -0.003 -0.08164 -0.079995 -0.000433 3.984381 0.0
89
+ C C53 1 0.22505837 0.80166793 0.61662893 1 -0.052105 -0.00478 3.747776 -0.003 -0.082195 -0.081517 -0.000434 3.986596 0.0
90
+ C C54 1 0.57711053 0.18506387 0.80163812 1 -0.051739 -0.004778 3.748045 -0.003 -0.081938 -0.081071 -0.000433 3.986604 0.0
91
+ C C55 1 0.39211093 0.61674890 0.81496995 1 -0.05043 -0.004765 3.745809 -0.003 -0.081695 -0.080074 -0.000433 3.984504 0.0
92
+ C C56 1 0.77494398 0.19833198 0.38337074 1 -0.052028 -0.004771 3.7478 -0.003 -0.082167 -0.081483 -0.000434 3.986615 0.0
93
+ C C57 1 0.98151872 0.70452697 0.18614626 1 -0.050797 0.004464 3.85277 0.005 -0.020738 -0.022873 0.002265 4.071691 0.003
94
+ C C58 1 0.27675057 0.48140852 0.29533406 1 -0.051145 0.004464 3.852489 0.005 -0.020317 -0.023519 0.002266 4.072278 0.003
95
+ C C59 1 0.79576696 0.81390004 0.51848264 1 -0.049898 0.004463 3.852028 0.005 -0.020051 -0.022205 0.002265 4.071083 0.003
96
+ C C60 1 0.01847781 0.29547412 0.81385489 1 -0.050729 0.00446 3.852718 0.005 -0.02072 -0.022796 0.002265 4.071639 0.003
97
+ C C61 1 0.72325207 0.51859198 0.70466641 1 -0.051252 0.004456 3.852481 0.005 -0.020374 -0.023585 0.002266 4.07224 0.003
98
+ C C62 1 0.20423509 0.18609928 0.48151622 1 -0.049899 0.004457 3.852024 0.005 -0.020096 -0.022222 0.002265 4.071087 0.003
99
+ C C63 1 0.41241089 0.89782414 0.34279007 1 0.632125 -0.008448 3.907046 -0.009 0.200886 0.565211 -0.002102 4.208823 -0.004
100
+ C C64 1 0.51491023 0.44487595 0.10213202 1 0.632391 -0.008449 3.907369 -0.009 0.201667 0.565455 -0.002106 4.208849 -0.004
101
+ C C65 1 0.06989735 0.65721479 0.55507596 1 0.63242 -0.008442 3.904559 -0.009 0.200411 0.565344 -0.002103 4.206366 -0.004
102
+ C C66 1 0.58758932 0.10217577 0.65721007 1 0.632091 -0.008445 3.907137 -0.009 0.20085 0.565132 -0.002102 4.208975 -0.004
103
+ C C67 1 0.48508300 0.55512279 0.89786690 1 0.632308 -0.008452 3.907494 -0.009 0.20166 0.565384 -0.002105 4.208989 -0.004
104
+ C C68 1 0.93010286 0.34278512 0.44492418 1 0.632411 -0.008444 3.904555 -0.009 0.200424 0.565322 -0.002104 4.206368 -0.004
105
+ C C69 1 0.29483043 0.82625376 0.26572292 1 -0.085093 0.010547 3.768102 0.011 -0.026964 -0.054311 0.006755 3.986963 0.008
106
+ C C70 1 0.46875117 0.43930229 0.17367399 1 -0.086774 0.010549 3.77016 0.012 -0.027505 -0.055708 0.006758 3.98929 0.008
107
+ C C71 1 0.02961950 0.73431147 0.56060028 1 -0.085716 0.010536 3.769536 0.011 -0.027039 -0.054825 0.006756 3.98849 0.008
108
+ C C72 1 0.70517037 0.17374733 0.73427781 1 -0.085031 0.010547 3.767982 0.011 -0.026912 -0.054201 0.006755 3.986807 0.008
109
+ C C73 1 0.53124905 0.56069762 0.82632564 1 -0.086739 0.010545 3.770186 0.011 -0.027521 -0.055686 0.006758 3.989329 0.008
110
+ C C74 1 0.97038042 0.26568785 0.43939905 1 -0.085708 0.010537 3.769554 0.011 -0.027055 -0.054777 0.006756 3.988468 0.008
111
+ C C75 1 0.33508381 0.75009350 0.12480936 1 -0.157158 0.003982 3.747984 0.004 -0.091871 -0.170057 0.00124 3.990636 0.002
112
+ C C76 1 0.58460894 0.37451497 0.24986347 1 -0.158744 0.003986 3.747144 0.004 -0.091969 -0.171217 0.001239 3.990164 0.002
113
+ C C77 1 0.21065589 0.87524156 0.62538446 1 -0.157328 0.003987 3.746552 0.004 -0.091575 -0.170812 0.001239 3.989195 0.002
114
+ C C78 1 0.66491029 0.24990701 0.87519146 1 -0.157086 0.00399 3.747803 0.004 -0.091833 -0.169963 0.001241 3.990455 0.002
115
+ C C79 1 0.41539399 0.62548612 0.75013730 1 -0.158791 0.003983 3.747148 0.004 -0.091949 -0.171262 0.001239 3.990173 0.002
116
+ C C80 1 0.78934462 0.12475894 0.37461546 1 -0.157226 0.003986 3.746449 0.004 -0.091543 -0.170726 0.001239 3.989116 0.002
117
+ N N81 1 0.97822370 0.62714686 0.05658250 1 -0.218163 0.00299 3.406863 0.004 -0.280394 -0.154418 0.001932 3.638896 0.002
118
+ N N82 1 0.35048257 0.42926803 0.37278138 1 -0.217162 0.002986 3.402436 0.004 -0.279917 -0.153443 0.001929 3.635501 0.002
119
+ N N83 1 0.92172128 0.94348307 0.57070670 1 -0.218365 0.002996 3.405122 0.004 -0.280773 -0.154375 0.001936 3.63745 0.002
120
+ N N84 1 0.02177893 0.37285365 0.94341849 1 -0.21815 0.002989 3.406928 0.004 -0.2804 -0.154409 0.001932 3.638947 0.002
121
+ N N85 1 0.64952006 0.57073247 0.62721909 1 -0.217177 0.002986 3.402485 0.004 -0.279917 -0.153452 0.001929 3.635567 0.002
122
+ N N86 1 0.07828291 0.05651625 0.42929221 1 -0.218392 0.002992 3.405216 0.004 -0.280791 -0.15441 0.001936 3.637556 0.002
123
+ N N87 1 0.77206704 0.59238729 0.07829555 1 -0.181285 0.063727 3.274107 0.081 -0.264999 -0.144576 0.050688 3.590195 0.066
124
+ N N88 1 0.17928224 0.48578582 0.40750707 1 -0.182891 0.063727 3.274408 0.081 -0.265568 -0.146892 0.050671 3.591463 0.066
125
+ N N89 1 0.69399193 0.92173896 0.51417072 1 -0.1801 0.063761 3.272829 0.081 -0.26431 -0.144586 0.050717 3.589663 0.066
126
+ N N90 1 0.22793346 0.40761321 0.92170539 1 -0.181243 0.063741 3.274201 0.081 -0.264961 -0.14449 0.050689 3.590238 0.066
127
+ N N91 1 0.82071827 0.51421468 0.59249235 1 -0.182825 0.063731 3.274501 0.081 -0.265565 -0.14684 0.050673 3.59156 0.066
128
+ N N92 1 0.30601041 0.07826095 0.48582895 1 -0.180116 0.063764 3.272786 0.081 -0.264334 -0.144617 0.050719 3.589624 0.066
129
+ O O93 1 0.27627839 0.91141045 0.40222650 1 -0.591396 0.108107 2.036299 0.147 -0.330751 -0.540359 0.080419 2.325879 0.114
130
+ O O94 1 0.36494491 0.49067400 0.08852125 1 -0.590958 0.108264 2.036136 0.147 -0.330117 -0.539517 0.080597 2.325943 0.114
131
+ O O95 1 0.87422114 0.59780723 0.50919338 1 -0.591924 0.108143 2.034967 0.147 -0.329828 -0.540321 0.080488 2.324362 0.114
132
+ O O96 1 0.72372240 0.08859064 0.59777473 1 -0.591427 0.108105 2.036404 0.147 -0.330736 -0.540352 0.080418 2.325977 0.114
133
+ O O97 1 0.63505074 0.50932533 0.91147851 1 -0.590919 0.10827 2.036143 0.147 -0.330131 -0.539472 0.080595 2.325932 0.114
134
+ O O98 1 0.12577937 0.40219327 0.49080705 1 -0.591919 0.108145 2.034927 0.147 -0.329834 -0.540318 0.080489 2.324324 0.114
135
+ O O99 1 0.63435605 0.94050877 0.34710970 1 -0.620767 -0.000429 1.976815 0.002 -0.320425 -0.569677 -6.1e-05 2.223928 0.002
136
+ O O100 1 0.69447029 0.40664122 0.05951508 1 -0.621109 -0.000438 1.976615 0.002 -0.321263 -0.570122 -6.5e-05 2.224087 0.002
137
+ O O101 1 0.28739098 0.65282947 0.59343508 1 -0.62063 -0.000423 1.975351 0.002 -0.320496 -0.56953 -5.4e-05 2.222856 0.002
138
+ O O102 1 0.36564843 0.05949114 0.65289002 1 -0.620757 -0.00043 1.976892 0.002 -0.320411 -0.569646 -6.1e-05 2.224027 0.002
139
+ O O103 1 0.30552052 0.59335693 0.94048248 1 -0.621057 -0.000438 1.976718 0.002 -0.321217 -0.570075 -6.6e-05 2.224193 0.002
140
+ O O104 1 0.71260893 0.34716985 0.40656527 1 -0.620611 -0.000424 1.975372 0.002 -0.320493 -0.569522 -5.4e-05 2.222903 0.002
qmof_database/relaxed_structures/qmof-2d19113.cif ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H14C24N4(ClO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.12018254
5
+ _cell_length_b 8.35901347
6
+ _cell_length_c 10.27152739
7
+ _cell_angle_alpha 111.54271574
8
+ _cell_angle_beta 98.04573071
9
+ _cell_angle_gamma 106.31338724
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H14C24N4(ClO)2
12
+ _chemical_formula_sum 'Cu3 H14 C24 N4 Cl2 O2'
13
+ _cell_volume 525.11252771
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 0.96846098 0.55854291 0.61831136 1 0.592295 0.395184 1.96788 0.326 0.487681 0.427748 2.444543 0.378 0.531169 0.449612 2.38614 0.416 0.571844 0.459896 0.412479 2.486561 0.353
45
+ Cu Cu1 1 0.03152777 0.44145083 0.38168139 1 0.592285 0.395157 1.967892 0.326 0.487702 0.427758 2.444568 0.378 0.531198 0.449631 2.386152 0.416 0.571804 0.459928 0.412513 2.486588 0.353
46
+ Cu Cu2 1 0.49999929 0.50000043 0.49999877 1 0.421519 0.009175 1.876586 0.009 0.308481 -0.002056 2.387804 0.0 0.334929 -0.004208 2.319321 -0.001 0.29088 0.291034 0.000204 2.434073 0.002
47
+ H H3 1 0.22581882 0.13909482 0.65045769 1 0.124475 0.000633 0.938043 0.001 0.135935 0.000609 0.994031 0.001 0.138931 0.000539 0.993992 0.001 0.107426 0.133794 0.000675 0.994238 0.001
48
+ H H4 1 0.77417100 0.86089639 0.34954509 1 0.124475 0.000634 0.938014 0.001 0.13587 0.000609 0.994093 0.001 0.138867 0.000538 0.994052 0.001 0.107391 0.133729 0.000675 0.9943 0.001
49
+ H H5 1 0.35375153 0.19576780 0.45350821 1 0.073959 4.6e-05 1.004162 0.0 0.081387 4e-05 1.085956 0.0 0.085926 8.3e-05 1.078425 0.0 0.081334 0.077777 1.1e-05 1.091758 0.0
50
+ H H6 1 0.64624810 0.80423054 0.54649936 1 0.073878 4.4e-05 1.004262 0.0 0.081323 4e-05 1.086044 0.0 0.085863 8.3e-05 1.078516 0.0 0.081307 0.077715 1.1e-05 1.091843 0.0
51
+ H H7 1 0.42951468 0.06170073 0.20685756 1 0.103533 0.000228 0.965517 0.0 0.113551 0.000196 1.027314 0.0 0.116285 0.000191 1.026389 0.0 0.094607 0.111502 0.000201 1.028118 0.0
52
+ H H8 1 0.57050140 0.93830760 0.79315420 1 0.103502 0.000231 0.965516 0.0 0.113568 0.000196 1.027279 0.0 0.116307 0.000191 1.026346 0.0 0.094606 0.111517 0.000202 1.028081 0.0
53
+ H H9 1 0.41061441 0.78559281 0.99192193 1 0.105898 0.000246 0.951942 0.0 0.118109 0.000148 1.009263 0.0 0.120603 0.000116 1.009208 0.0 0.099142 0.116692 0.000188 1.00844 0.0
54
+ H H10 1 0.58940499 0.21441696 0.00808952 1 0.105822 0.000242 0.951988 0.0 0.118033 0.000148 1.009319 0.0 0.120523 0.000116 1.009267 0.0 0.099117 0.116618 0.000188 1.008492 0.0
55
+ H H11 1 0.30497722 0.43384261 0.86393070 1 0.105073 0.000164 0.971717 0.0 0.114914 3.6e-05 1.035881 0.0 0.117617 4.4e-05 1.034081 0.0 0.095559 0.112804 5.7e-05 1.037534 0.0
56
+ H H12 1 0.69503019 0.56616670 0.13607098 1 0.105086 0.000165 0.97175 0.0 0.114921 3.6e-05 1.035912 0.0 0.117626 4.4e-05 1.034109 0.0 0.095568 0.112811 5.7e-05 1.037564 0.0
57
+ H H13 1 0.15754424 0.12913512 0.87346173 1 0.110749 0.000416 0.955827 0.0 0.11951 0.000372 1.019079 0.0 0.123296 0.00029 1.017495 0.0 0.106568 0.116812 0.000443 1.020277 0.0
58
+ H H14 1 0.84246203 0.87087140 0.12653708 1 0.1108 0.000414 0.955805 0.0 0.119518 0.000372 1.019089 0.0 0.123285 0.00029 1.017539 0.0 0.106606 0.116822 0.000443 1.020289 0.0
59
+ H H15 1 0.04133946 0.12478128 0.09412399 1 0.077009 0.000845 0.945024 0.002 0.088737 0.000724 1.006071 0.001 0.090385 0.000527 1.004271 0.001 0.11876 0.087568 0.000888 1.0073 0.002
60
+ H H16 1 0.95865551 0.87521806 0.90586893 1 0.076933 0.000844 0.945031 0.002 0.08868 0.000724 1.006062 0.001 0.090327 0.000527 1.004261 0.001 0.118726 0.087511 0.000889 1.00729 0.002
61
+ C C17 1 0.14149476 0.84133429 0.54289172 1 0.527047 -0.001584 3.870418 -0.001 0.498157 0.000206 4.132053 0.001 0.525636 -0.001062 4.140643 0.0 0.205712 0.479844 0.001131 4.12554 0.001
62
+ C C18 1 0.85849545 0.15865543 0.45710187 1 0.527175 -0.001599 3.870469 -0.001 0.49832 0.000207 4.132068 0.001 0.525802 -0.001062 4.140656 0.0 0.205742 0.480006 0.001131 4.12556 0.001
63
+ C C19 1 0.22255493 0.02491859 0.55363026 1 -0.207546 0.000619 3.67066 0.0 -0.219973 0.000996 3.917006 0.0 -0.23057 0.001362 3.936058 0.001 -0.091107 -0.213102 0.000634 3.904146 0.0
64
+ C C20 1 0.77743847 0.97507537 0.44636873 1 -0.207551 0.000616 3.670682 0.0 -0.219939 0.000995 3.917021 0.0 -0.230536 0.001365 3.936071 0.001 -0.091044 -0.213069 0.000633 3.904161 0.0
65
+ C C21 1 0.29335875 0.05520572 0.44424410 1 -0.008099 -0.002565 3.695791 -0.001 -0.032889 -0.001104 3.94155 0.0 -0.027876 -0.001273 3.958373 0.0 -0.069198 -0.035812 -0.000862 3.930096 0.0
66
+ C C22 1 0.70663573 0.94479102 0.55575677 1 -0.008012 -0.002558 3.695825 -0.001 -0.032792 -0.001103 3.941512 0.0 -0.027791 -0.001277 3.958356 0.0 -0.069177 -0.035712 -0.000861 3.930054 0.0
67
+ C C23 1 0.28922449 0.90552281 0.31832572 1 0.003719 0.000277 3.806465 0.001 0.019565 0.000358 4.037012 0.001 0.01429 9.9e-05 4.06322 0.0 -0.014364 0.023076 0.000497 4.019255 0.001
68
+ C C24 1 0.71077473 0.09447541 0.68167496 1 0.003778 0.000309 3.806332 0.001 0.019623 0.000357 4.036899 0.001 0.014346 0.000102 4.06311 0.0 -0.014312 0.023133 0.000498 4.019141 0.001
69
+ C C25 1 0.36319334 0.92317082 0.19996400 1 -0.088655 0.001419 3.731054 0.002 -0.107589 0.000497 3.981848 0.001 -0.109552 0.000576 4.004426 0.001 -0.085088 -0.106293 0.000441 3.966641 0.001
70
+ C C26 1 0.63681388 0.07683313 0.80004288 1 -0.088643 0.001362 3.73101 0.002 -0.107619 0.000497 3.981786 0.001 -0.109585 0.000573 4.004368 0.001 -0.085112 -0.106322 0.000441 3.966578 0.001
71
+ C C27 1 0.35430577 0.77137440 0.08197154 1 -0.118933 -0.001918 3.739161 -0.001 -0.143557 -0.000595 3.995765 0.0 -0.147191 -0.000857 4.018838 0.0 -0.095087 -0.140814 -0.000413 3.979511 0.0
72
+ C C28 1 0.64570807 0.22863243 0.91803474 1 -0.11875 -0.001813 3.739052 -0.001 -0.143365 -0.000594 3.995674 0.0 -0.146997 -0.000853 4.018755 0.0 -0.095003 -0.140627 -0.000413 3.97942 0.0
73
+ C C29 1 0.27057029 0.59022079 0.07442460 1 0.032632 0.003031 3.783222 0.004 0.049639 0.001475 4.014053 0.002 0.047148 0.001272 4.038482 0.002 -0.002122 0.050953 0.001676 3.998011 0.002
74
+ C C30 1 0.72943565 0.40978440 0.92557671 1 0.03259 0.003005 3.783098 0.004 0.049524 0.001475 4.013989 0.002 0.047031 0.001271 4.038418 0.002 -0.002182 0.050841 0.001676 3.997948 0.002
75
+ C C31 1 0.25337933 0.42563856 0.95724124 1 -0.037086 -0.007696 3.657562 -0.005 -0.064391 -0.003564 3.910032 -0.002 -0.060216 -0.003997 3.926193 -0.002 -0.064108 -0.067119 -0.003308 3.89982 -0.002
76
+ C C32 1 0.74662861 0.57436806 0.04276162 1 -0.037096 -0.007684 3.657542 -0.005 -0.064374 -0.003563 3.90999 -0.002 -0.060195 -0.003993 3.926144 -0.002 -0.064113 -0.067099 -0.003308 3.899776 -0.002
77
+ C C33 1 0.17189089 0.25767330 0.96240161 1 -0.126915 0.004827 3.728284 0.006 -0.142031 0.002465 3.990399 0.003 -0.149383 0.002227 4.010033 0.003 -0.086315 -0.137721 0.002712 3.978317 0.004
78
+ C C34 1 0.82811064 0.74233174 0.03759739 1 -0.126984 0.004827 3.728166 0.006 -0.142058 0.002464 3.990311 0.003 -0.149408 0.002225 4.009938 0.003 -0.086335 -0.137753 0.002712 3.978239 0.004
79
+ C C35 1 0.10521029 0.25298045 0.08404437 1 0.149116 -0.00728 3.696354 -0.005 0.115468 -0.002585 3.953867 -0.002 0.125935 -0.003866 3.969421 -0.002 0.055941 0.1082 -0.00174 3.943802 -0.001
80
+ C C36 1 0.89478915 0.74701905 0.91595185 1 0.149157 -0.007256 3.696265 -0.005 0.115498 -0.002584 3.953787 -0.002 0.125968 -0.003863 3.969333 -0.002 0.055928 0.108228 -0.001739 3.943721 -0.001
81
+ C C37 1 0.19829439 0.57085547 0.19162929 1 0.119004 -0.002784 3.767002 -0.002 0.114476 -0.000748 3.99955 0.0 0.118184 -0.001454 4.021818 -0.001 0.106631 0.112128 -0.000241 3.984772 0.0
82
+ C C38 1 0.80170818 0.42914826 0.80837135 1 0.118841 -0.00273 3.767087 -0.002 0.114401 -0.000748 3.999562 0.0 0.118109 -0.001451 4.021827 -0.001 0.10657 0.11205 -0.00024 3.984788 0.0
83
+ C C39 1 0.20823986 0.72894033 0.31406777 1 0.153306 0.000389 3.792614 0.001 0.144788 -2.4e-05 4.02823 0.0 0.151701 -0.000698 4.050653 -0.001 0.105051 0.139851 0.00046 4.013533 0.001
84
+ C C40 1 0.79175540 0.27105909 0.68593007 1 0.153237 0.000346 3.792551 0.001 0.144712 -2.3e-05 4.028162 0.0 0.151627 -0.000703 4.050586 -0.001 0.105042 0.13978 0.00046 4.013461 0.001
85
+ N N41 1 0.13741353 0.69883557 0.42291660 1 -0.488371 0.039691 3.402824 0.056 -0.419769 0.02825 3.693591 0.042 -0.450151 0.024227 3.708485 0.04 -0.396178 -0.400736 0.030378 3.68496 0.042
86
+ N N42 1 0.86257764 0.30115689 0.57707691 1 -0.488371 0.039697 3.402988 0.056 -0.419803 0.028247 3.693768 0.042 -0.450184 0.024223 3.708663 0.04 -0.396195 -0.400777 0.03037 3.685157 0.042
87
+ N N43 1 0.11640232 0.40461908 0.19428424 1 -0.310632 0.040484 3.335084 0.056 -0.250249 0.030834 3.62351 0.043 -0.270049 0.027848 3.635321 0.039 -0.350232 -0.237405 0.033247 3.615768 0.046
88
+ N N44 1 0.88359619 0.59538177 0.80571231 1 -0.310477 0.040467 3.33506 0.056 -0.250098 0.030832 3.623438 0.043 -0.269897 0.027844 3.635253 0.039 -0.350166 -0.237251 0.033244 3.615691 0.046
89
+ Cl Cl45 1 0.38880441 0.56546789 0.68532917 1 -0.533861 -0.001764 1.232803 0.001 -0.465288 -0.007201 1.587671 -0.003 -0.485946 -0.012178 1.552338 -0.005 -0.298794 -0.450171 -0.004066 1.611317 -0.001
90
+ Cl Cl46 1 0.61119419 0.43453705 0.31466862 1 -0.53386 -0.001766 1.232841 0.001 -0.465242 -0.007202 1.587652 -0.003 -0.485899 -0.012179 1.552316 -0.005 -0.298777 -0.450137 -0.004069 1.611322 -0.001
91
+ O O47 1 0.07101746 0.80936117 0.64403936 1 -0.568467 0.032483 2.103511 0.048 -0.510466 0.021892 2.384593 0.034 -0.543675 0.018469 2.376065 0.03 -0.341413 -0.487284 0.024396 2.389259 0.036
92
+ O O48 1 0.92896973 0.19062436 0.35595178 1 -0.568583 0.032478 2.103419 0.048 -0.5106 0.021892 2.384479 0.034 -0.54381 0.018468 2.375949 0.03 -0.34144 -0.487418 0.024398 2.389148 0.036
qmof_database/relaxed_structures/qmof-30885c7.cif ADDED
@@ -0,0 +1,269 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH25C26N3O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.37674347
5
+ _cell_length_b 14.29246501
6
+ _cell_length_c 15.56662529
7
+ _cell_angle_alpha 97.08380833
8
+ _cell_angle_beta 111.45269622
9
+ _cell_angle_gamma 89.99252297
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH25C26N3O4
12
+ _chemical_formula_sum 'Co4 H100 C104 N12 O16'
13
+ _cell_volume 2335.04550941
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Co Co0 1 0.40779606 0.73596493 0.43131102 1 1.175494 2.591647 0.6073 0.740555 2.807621 2.773638 2.574
35
+ Co Co1 1 0.97668710 0.26417704 0.56852055 1 1.173855 2.591619 0.607133 0.740388 2.806142 2.774957 2.574
36
+ Co Co2 1 0.00494931 0.21600260 0.43356826 1 1.178954 2.595171 0.608702 0.736319 2.812418 2.778142 2.578
37
+ Co Co3 1 0.57115926 0.78401415 0.56631994 1 1.180175 2.595062 0.608425 0.735469 2.812797 2.780279 2.578
38
+ H H4 1 0.19173205 0.54422244 0.09834051 1 0.141483 0.000472 0.109846 0.11342 0.000193 1.038424 0.0
39
+ H H5 1 0.09388038 0.45580992 0.90189472 1 0.141826 0.000472 0.109918 0.113271 0.000193 1.039028 0.0
40
+ H H6 1 0.36845324 0.62079816 0.24261733 1 0.128686 0.000899 0.116793 0.090627 0.000286 1.024275 0.001
41
+ H H7 1 0.12664739 0.37925019 0.75774846 1 0.096344 0.00091 0.116911 0.090664 0.000285 1.024723 0.001
42
+ H H8 1 0.12164608 0.70033971 0.37428258 1 0.113253 0.000876 0.118012 0.089633 0.000253 1.024057 0.001
43
+ H H9 1 0.74812347 0.29982110 0.62555064 1 0.119652 0.000869 0.118124 0.089848 0.000252 1.022948 0.001
44
+ H H10 1 0.93394108 0.62564245 0.23667456 1 0.086463 0.000494 0.108968 0.113005 0.000193 1.03474 0.0
45
+ H H11 1 0.69777025 0.37428373 0.76306293 1 0.104675 0.000485 0.109558 0.113633 0.000192 1.033457 0.0
46
+ H H12 1 0.63287976 0.62942990 0.09438164 1 0.092556 2e-06 0.10874 0.112938 -1e-06 1.017494 0.0
47
+ H H13 1 0.53816183 0.37039483 0.90527084 1 0.099877 2e-06 0.109365 0.113658 -1e-06 1.017817 0.0
48
+ H H14 1 0.41053592 0.62468797 0.09056133 1 0.075609 2e-05 0.112183 0.078801 8e-06 0.996321 0.0
49
+ H H15 1 0.31985078 0.37513009 0.90933042 1 0.056129 2e-05 0.112064 0.078176 8e-06 0.996913 0.0
50
+ H H16 1 0.88999634 0.04948027 0.09225433 1 0.127635 0.000508 0.111008 0.115135 0.000211 1.034641 0.0
51
+ H H17 1 0.79784360 0.95012286 0.90783469 1 0.158227 0.000495 0.110985 0.115417 0.000211 1.033856 0.0
52
+ H H18 1 0.85462447 0.11685625 0.23781811 1 0.121864 0.000911 0.117738 0.091004 0.000282 1.015631 0.001
53
+ H H19 1 0.61690129 0.88289556 0.76219174 1 0.135743 0.000907 0.117488 0.089736 0.000283 1.017303 0.001
54
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+ C C159 1 0.69617711 0.49846734 0.47352760 1 -0.1182 0.000286 -0.252675 -0.424299 3e-05 3.866307 0.0
194
+ C C160 1 0.61492656 0.14264085 0.36971128 1 0.037233 0.009851 -0.006616 0.022988 0.005298 3.67529 0.008
195
+ C C161 1 0.24494880 0.85728730 0.63012630 1 0.029987 0.009867 -0.006852 0.024426 0.005298 3.675292 0.008
196
+ C C162 1 0.53241968 0.18146343 0.42472189 1 -0.02688 0.00202 -0.169476 -0.196457 0.001184 3.910674 0.001
197
+ C C163 1 0.10733038 0.81854401 0.57522668 1 -0.05399 0.002037 -0.168792 -0.195937 0.001185 3.913891 0.001
198
+ C C164 1 0.50485937 0.09995427 0.46994079 1 -0.043413 0.001139 -0.169451 -0.170176 0.000661 3.946341 0.001
199
+ C C165 1 0.03457412 0.90009676 0.53003685 1 -0.005033 0.00115 -0.169843 -0.1713 0.000668 3.947438 0.001
200
+ C C166 1 0.49340248 0.01439584 0.39792780 1 -0.014848 0.009085 -0.087098 -0.163754 0.004899 3.821781 0.007
201
+ C C167 1 0.09528810 0.98563586 0.60205880 1 0.014305 0.009069 -0.086887 -0.162627 0.004906 3.820889 0.007
202
+ C C168 1 0.60598697 0.02933031 0.36519996 1 0.046759 -0.001964 0.000377 0.204087 -0.002371 3.648258 -0.002
203
+ C C169 1 0.24061844 0.97060729 0.63474047 1 0.050731 -0.001963 0.000259 0.202372 -0.00236 3.647885 -0.002
204
+ C C170 1 0.75307814 0.17758334 0.42010996 1 1.547679 -0.010336 0.222273 0.576284 -0.014479 4.068771 -0.01
205
+ C C171 1 0.33261066 0.82232030 0.57967520 1 1.53233 -0.010484 0.222681 0.575904 -0.014534 4.070397 -0.01
206
+ C C172 1 0.56737916 0.17727570 0.27385514 1 -0.047742 0.001166 -0.245832 -0.399111 0.00068 3.94087 0.001
207
+ C C173 1 0.29340149 0.82265106 0.72595368 1 -0.048709 0.001163 -0.246422 -0.400394 0.000677 3.942224 0.001
208
+ C C174 1 0.48977077 0.92098135 0.43328949 1 1.532378 -0.010216 0.218172 0.600128 -0.014119 4.094974 -0.01
209
+ C C175 1 0.05642902 0.07905752 0.56664291 1 1.522353 -0.010095 0.217928 0.599858 -0.014051 4.095844 -0.01
210
+ C C176 1 0.57801984 0.97622073 0.26773761 1 -0.06382 0.000208 -0.248105 -0.417148 0.000115 3.916222 0.0
211
+ C C177 1 0.31033115 0.02375294 0.73216728 1 -0.047075 0.000209 -0.24733 -0.416272 0.000117 3.917026 0.0
212
+ C C178 1 0.72822118 0.99213225 0.43121529 1 -0.110093 0.000796 -0.254431 -0.435885 0.000228 3.895814 0.001
213
+ C C179 1 0.29670506 0.00779729 0.56866775 1 -0.116289 0.000791 -0.253883 -0.433527 0.000226 3.894179 0.001
214
+ C C180 1 0.17708429 0.30865523 0.10412311 1 -0.117697 2.5e-05 -0.090918 -0.127603 9e-06 3.978236 0.0
215
+ C C181 1 0.07301288 0.69143338 0.89654575 1 -0.100312 2.4e-05 -0.091565 -0.127697 9e-06 3.980067 0.0
216
+ C C182 1 0.13405103 0.34167848 0.17407876 1 0.007429 -0.000109 -0.093843 -0.079588 -0.000144 4.02089 0.0
217
+ C C183 1 0.96010583 0.65832873 0.82649932 1 0.000208 -0.000109 -0.093595 -0.080007 -0.000143 4.022697 0.0
218
+ C C184 1 0.00472136 0.33033324 0.15904030 1 -0.060743 6.5e-05 -0.094392 -0.080268 -3.4e-05 4.000176 0.0
219
+ C C185 1 0.84568403 0.66977368 0.84131983 1 -0.06769 6.4e-05 -0.093828 -0.079713 -3.5e-05 3.999706 0.0
220
+ C C186 1 0.92090735 0.28696029 0.07399980 1 -0.035238 1.7e-05 -0.097172 -0.13325 -3e-06 3.997638 0.0
221
+ C C187 1 0.84677031 0.71314672 0.92630285 1 0.020606 1.7e-05 -0.09697 -0.132753 -3e-06 3.997641 0.0
222
+ C C188 1 0.96180484 0.25187134 0.00105379 1 0.024282 1e-05 -0.008774 0.023187 -6e-06 3.941425 0.0
223
+ C C189 1 0.96051372 0.74822814 0.99934729 1 -0.060216 1e-05 -0.008875 0.023456 -6e-06 3.941354 0.0
224
+ C C190 1 0.87663705 0.20488855 0.91158534 1 -0.043265 -7e-06 -0.006738 0.028925 -9e-06 3.943409 0.0
225
+ C C191 1 0.96466363 0.79526465 0.08873657 1 -0.040563 -7e-06 -0.007083 0.028824 -8e-06 3.942893 0.0
226
+ C C192 1 0.74502836 0.19212708 0.88904252 1 -0.054454 4.5e-05 -0.094884 -0.131928 2.7e-05 4.00545 0.0
227
+ C C193 1 0.85554973 0.80794820 0.11124249 1 -0.071332 4.4e-05 -0.094477 -0.132372 2.7e-05 4.006844 0.0
228
+ C C194 1 0.66653819 0.14699891 0.80304216 1 0.000506 -4e-06 -0.095664 -0.086064 -1.2e-05 4.037599 0.0
229
+ C C195 1 0.86302220 0.85302156 0.19725585 1 -0.026844 -4e-06 -0.095763 -0.085539 -1.1e-05 4.037621 0.0
230
+ C C196 1 0.71645422 0.11310460 0.73532420 1 -0.03099 7.9e-05 -0.09416 -0.08475 4e-06 4.016199 0.0
231
+ C C197 1 0.98062637 0.88696369 0.26507029 1 -0.003997 7.9e-05 -0.093229 -0.083173 4e-06 4.014203 0.0
232
+ C C198 1 0.84459496 0.12534344 0.75469894 1 -0.059589 -3e-05 -0.087945 -0.123054 -0.00012 3.960933 0.0
233
+ C C199 1 0.08941014 0.87479580 0.24574600 1 -0.071485 -3.1e-05 -0.088147 -0.123735 -0.000121 3.96068 0.0
234
+ C C200 1 0.92672178 0.17039307 0.84239556 1 0.002941 5e-06 -0.011859 0.067331 -2.9e-05 3.997512 0.0
235
+ C C201 1 0.08388083 0.82981280 0.15803481 1 -0.055566 4e-06 -0.011786 0.067604 -2.9e-05 3.996291 0.0
236
+ C C202 1 0.05961242 0.18172519 0.86217586 1 -0.025054 -0.00014 -0.093142 -0.127455 -0.000216 3.994843 0.0
237
+ C C203 1 0.19707518 0.81849825 0.13837705 1 -0.006748 -0.00014 -0.092697 -0.126706 -0.000217 3.993594 0.0
238
+ C C204 1 0.13941553 0.22589568 0.94623217 1 -0.087466 8.1e-05 -0.100056 -0.143582 3.3e-05 4.033003 0.0
239
+ C C205 1 0.19298234 0.77428765 0.05439300 1 -0.067428 8.1e-05 -0.100696 -0.144796 3.3e-05 4.032335 0.0
240
+ C C206 1 0.09356186 0.26263681 0.01734962 1 -0.031641 -8.7e-05 -0.013239 0.070426 -9.9e-05 4.008763 0.0
241
+ C C207 1 0.07606289 0.73749564 0.98322109 1 -0.002178 -8.8e-05 -0.012962 0.070668 -0.0001 4.009327 0.0
242
+ N N208 1 0.82504712 0.54251703 0.07629954 1 -1.178832 -0.000651 -0.300501 -0.402638 -0.000712 3.212921 0.0
243
+ N N209 1 0.74877949 0.45729896 0.92337334 1 -1.183883 -0.000653 -0.299338 -0.402199 -0.000714 3.211401 0.0
244
+ N N210 1 0.96794563 0.49998264 0.99999444 1 -1.20732 -0.000584 -0.287542 -0.37423 -0.000618 3.233791 0.0
245
+ N N211 1 0.25077160 0.66335970 0.31263963 1 -1.205433 0.044587 -0.310117 -0.19309 0.025476 3.46011 0.034
246
+ N N212 1 0.93892536 0.33679691 0.68744477 1 -1.21035 0.044392 -0.309485 -0.190673 0.025377 3.460295 0.034
247
+ N N213 1 0.35475434 0.49988565 0.99990913 1 -1.188065 2.5e-05 -0.318808 -0.261233 7e-06 3.307385 0.0
248
+ N N214 1 0.23833815 0.04474763 0.07572014 1 -1.186535 -0.001237 -0.301787 -0.407695 -0.001313 3.211549 -0.001
249
+ N N215 1 0.16276186 0.95512485 0.92447807 1 -1.19345 -0.001238 -0.301832 -0.407796 -0.001315 3.213679 -0.001
250
+ N N216 1 0.01994351 0.99990573 0.00003722 1 -1.206881 -0.00089 -0.288501 -0.373965 -0.000901 3.23704 -0.001
251
+ N N217 1 0.04339772 0.15176948 0.31360859 1 -1.224078 0.045746 -0.310992 -0.189103 0.026199 3.472183 0.035
252
+ N N218 1 0.72977024 0.84821723 0.68632029 1 -1.233654 0.045757 -0.310961 -0.188738 0.026174 3.471203 0.035
253
+ N N219 1 0.63255052 0.00006609 0.00001786 1 -1.189357 2.5e-05 -0.315118 -0.254473 8e-06 3.309427 0.0
254
+ O O220 1 0.18504056 0.26564021 0.49594767 1 -1.1531 0.086065 -0.303629 -0.527211 0.044679 2.4237 0.077
255
+ O O221 1 0.68886411 0.73415597 0.50399515 1 -1.152215 0.086023 -0.30362 -0.527205 0.044717 2.423824 0.077
256
+ O O222 1 0.15643447 0.32396419 0.62666725 1 -1.118213 0.091923 -0.297234 -0.511713 0.047461 2.380062 0.083
257
+ O O223 1 0.52936960 0.67618737 0.37313898 1 -1.146989 0.091909 -0.297169 -0.512775 0.04751 2.379388 0.083
258
+ O O224 1 0.40647106 0.61649436 0.48728772 1 -1.141688 0.077446 -0.298858 -0.521466 0.039762 2.458458 0.072
259
+ O O225 1 0.91898706 0.38350075 0.51247728 1 -1.137207 0.077563 -0.299238 -0.522769 0.039817 2.459851 0.072
260
+ O O226 1 0.57025503 0.66035703 0.62085523 1 -1.142555 0.093552 -0.309911 -0.520786 0.048702 2.294484 0.082
261
+ O O227 1 0.94934049 0.33966382 0.37900688 1 -1.136287 0.093453 -0.309686 -0.521462 0.048694 2.294573 0.082
262
+ O O228 1 0.82328771 0.17064304 0.37200026 1 -1.152517 0.090781 -0.30205 -0.512744 0.047271 2.411656 0.081
263
+ O O229 1 0.45099341 0.82926839 0.62774895 1 -1.130972 0.090877 -0.302506 -0.513277 0.047262 2.413986 0.081
264
+ O O230 1 0.79372204 0.21045337 0.50629597 1 -1.147484 0.086176 -0.298697 -0.518031 0.04461 2.368724 0.078
265
+ O O231 1 0.28695838 0.78951329 0.49348258 1 -1.146863 0.086272 -0.298689 -0.517366 0.044722 2.368574 0.078
266
+ O O232 1 0.41293660 0.85510445 0.37770979 1 -1.139212 0.09267 -0.310745 -0.528605 0.048812 2.346768 0.08
267
+ O O233 1 0.03545318 0.14506130 0.62221682 1 -1.141618 0.092595 -0.311161 -0.529119 0.048843 2.348393 0.08
268
+ O O234 1 0.56248796 0.91167499 0.51589126 1 -1.141115 0.083174 -0.298635 -0.527328 0.0425 2.374131 0.077
269
+ O O235 1 0.04619524 0.08823483 0.48395362 1 -1.131264 0.083231 -0.298151 -0.527213 0.042523 2.374219 0.077
qmof_database/relaxed_structures/qmof-34e2533.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C15Br3NO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.11939258
5
+ _cell_length_b 11.26104477
6
+ _cell_length_c 13.77871325
7
+ _cell_angle_alpha 85.11374390
8
+ _cell_angle_beta 111.34766855
9
+ _cell_angle_gamma 93.26694022
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C15Br3NO4
12
+ _chemical_formula_sum 'Zn2 H22 C30 Br6 N2 O8'
13
+ _cell_volume 1456.53617646
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 0.64191522 0.47632829 0.51582679 1 1.297042 0 0.677051 0.876024 0 2.364124 0
35
+ Zn Zn1 1 0.34912641 0.46958703 0.48249420 1 1.300611 0 0.669781 0.85318 0 2.372407 0
36
+ H H2 1 0.25028500 0.64108770 0.17715482 1 0.08371 0 0.10944 0.128838 0 0.987175 0
37
+ H H3 1 0.06717022 0.77125178 0.66735800 1 0.021236 0 0.076806 0.101393 0 1.018515 0
38
+ H H4 1 0.09017146 0.55343270 0.72346613 1 0.012463 0 0.083059 0.077004 0 0.99614 0
39
+ H H5 1 0.07144482 0.63436848 0.82031599 1 0.051003 0 0.079175 0.075384 0 1.108095 0
40
+ H H6 1 0.71045767 0.66284762 0.72609480 1 0.041567 0 0.081379 0.119192 0 1.034051 0
41
+ H H7 1 0.79938637 0.71036405 0.85417130 1 0.028128 0 0.078992 0.109219 0 1.009107 0
42
+ H H8 1 0.89078841 0.70863906 0.76633816 1 0.03305 0 0.078847 0.11174 0 1.03731 0
43
+ H H9 1 0.95820698 0.53357523 0.89810783 1 0.034083 0 0.084809 0.075085 0 1.050719 0
44
+ H H10 1 0.86466295 0.48120234 0.77360664 1 0.083035 0 0.092125 0.102937 0 1.007111 0
45
+ H H11 1 0.94492613 0.24056039 0.03834111 1 0.026843 0 0.08382 0.111909 0 1.00264 0
46
+ H H12 1 0.00376620 0.33231231 0.95024428 1 0.030835 0 0.08606 0.117116 0 1.008531 0
47
+ H H13 1 0.59452670 0.87975808 0.47945691 1 0.114461 0 0.113833 0.148859 0 0.972916 0
48
+ H H14 1 0.11602049 0.31231986 0.08372629 1 0.004292 0 0.081409 0.116908 0 1.009879 0
49
+ H H15 1 0.00590460 0.51133196 0.05197729 1 0.017297 0 0.085054 0.078287 0 1.025379 0
50
+ H H16 1 0.94725372 0.41865195 0.13798609 1 0.029038 0 0.089765 0.088965 0 0.975863 0
51
+ H H17 1 0.89504254 0.64834580 0.49741796 1 0.12589 0 0.140567 0.106513 0 0.937638 0
52
+ H H18 1 0.88298682 0.38792595 0.52158526 1 0.459036 0 0.283673 0.256587 0 1.019506 0
53
+ H H19 1 0.12879923 0.63079759 0.49297245 1 0.178851 0 0.133092 0.114666 0 1.004823 0
54
+ H H20 1 0.72147133 0.42111451 0.11696941 1 0.106484 0 0.084582 0.088695 0 1.080912 0
55
+ H H21 1 0.31472349 0.50993518 0.72430216 1 0.120302 0 0.098738 0.116234 0 1.070165 0
56
+ H H22 1 0.21918618 0.80507238 0.77754620 1 0.030601 0 0.080417 0.113805 0 1.020054 0
57
+ H H23 1 0.23787185 0.72317682 0.67919517 1 0.006911 0 0.078413 0.109291 0 1.025121 0
58
+ C C24 1 0.49820287 0.24167122 0.51416409 1 1.656666 0 0.202228 0.604253 0 4.236762 0
59
+ C C25 1 0.60011327 0.47254331 0.81500107 1 -0.020984 0 -0.014988 -0.140266 0 3.84757 0
60
+ C C26 1 0.38409621 0.91182699 0.44973783 1 -0.137526 0 -0.011137 0.123209 0 3.988907 0
61
+ C C27 1 0.55689695 0.47460670 0.69801928 1 1.561429 0 0.220339 0.605245 0 4.123521 0
62
+ C C28 1 0.49097839 0.83715990 0.46873000 1 0.073121 0 -0.097369 -0.274607 0 3.873632 0
63
+ C C29 1 0.40493732 0.04120261 0.44493632 1 0.005306 0 -0.041028 -0.008147 0 4.024577 0
64
+ C C30 1 0.48459582 0.10735789 0.52326593 1 -0.00651 0 -0.024301 -0.056091 0 3.869749 0
65
+ C C31 1 0.92888755 0.55652028 0.50253748 1 0.715455 0 0.117712 0.190069 0 3.850963 0
66
+ C C32 1 0.06803004 0.54614640 0.49197479 1 0.601129 0 0.095649 0.080568 0 3.830958 0
67
+ C C33 1 0.49059396 0.70505942 0.48000874 1 1.585439 0 0.210191 0.657199 0 4.152292 0
68
+ C C34 1 0.41841666 0.47683346 0.29908154 1 1.583209 0 0.213359 0.611108 0 4.171162 0
69
+ C C35 1 0.54095149 0.45846981 0.97507350 1 -0.046445 0 -0.014183 0.022747 0 3.992005 0
70
+ C C36 1 0.26672836 0.62245648 0.02795917 1 -0.150721 0 -0.014161 0.061192 0 3.942105 0
71
+ C C37 1 0.38962576 0.50023656 0.18435919 1 0.005818 0 -0.021676 -0.052257 0 3.983 0
72
+ C C38 1 0.74560506 0.47575217 0.87759194 1 -0.013643 0 0.01203 0.092175 0 3.830744 0
73
+ C C39 1 0.78727637 0.44779453 0.98688491 1 0.052264 0 -0.009784 0.066103 0 3.92137 0
74
+ C C40 1 0.68498363 0.43657675 0.03250208 1 -0.068065 0 -0.092995 -0.172933 0 3.99009 0
75
+ C C41 1 0.14372889 0.61984756 0.78060797 1 -0.007925 0 -0.174445 -0.158784 0 4.003405 0
76
+ C C42 1 0.16844784 0.73629391 0.72271305 1 -0.056348 0 -0.251868 -0.35932 0 3.976707 0
77
+ C C43 1 0.85433318 0.53170999 0.83474177 1 -0.043623 0 -0.170976 -0.163861 0 3.966654 0
78
+ C C44 1 0.81121543 0.66058954 0.79269818 1 -0.079747 0 -0.252529 -0.361556 0 3.947859 0
79
+ C C45 1 0.94089858 0.43073647 0.05635747 1 0.000124 0 -0.161136 -0.134814 0 3.966547 0
80
+ C C46 1 0.49770169 0.47463680 0.86430172 1 0.00948 0 -0.000837 0.078297 0 3.990423 0
81
+ C C47 1 0.00528247 0.32282975 0.03067704 1 -0.042107 0 -0.243791 -0.349489 0 3.948862 0
82
+ C C48 1 0.44309440 0.48427253 0.02588580 1 0.006848 0 0.000675 0.01209 0 3.908314 0
83
+ C C49 1 0.32679632 0.56182653 0.96796952 1 0.059276 0 -0.003535 -0.010485 0 3.923202 0
84
+ C C50 1 0.27904201 0.56491495 0.85532373 1 -0.099909 0 -0.012196 0.085512 0 3.927523 0
85
+ C C51 1 0.35605406 0.51106223 0.80867336 1 -0.019431 0 -0.097714 -0.183031 0 3.952586 0
86
+ C C52 1 0.46057225 0.44670228 0.13074292 1 -0.073537 0 -0.010124 0.041163 0 3.878778 0
87
+ C C53 1 0.29712656 0.59280431 0.13299798 1 0.116346 0 -0.097831 -0.161306 0 4.016699 0
88
+ Br Br54 1 0.30753571 0.12073651 0.31132050 1 -0.019746 0 0.036217 -0.029018 0 1.491928 0
89
+ Br Br55 1 0.58431867 0.03999866 0.65992005 1 -0.014132 0 0.048333 -2.1e-05 0 1.350759 0
90
+ Br Br56 1 0.05333807 0.30129676 0.47173391 1 0.233614 0 0.229267 0.136907 0 1.383268 0
91
+ Br Br57 1 0.15279324 0.76053968 0.97603190 1 -0.067811 0 0.059313 -0.042845 0 1.476248 0
92
+ Br Br58 1 0.56485569 0.30784102 0.20021549 1 -0.056924 0 0.032729 -0.056224 0 1.52285 0
93
+ Br Br59 1 0.19157963 0.86422196 0.43024768 1 -0.052728 0 0.027844 -0.056504 0 1.457671 0
94
+ N N60 1 0.84635186 0.47221732 0.51788436 1 -1.18521 0 -0.432239 -0.374165 0 3.24145 0
95
+ N N61 1 0.13425850 0.45748711 0.47992693 1 -0.953064 0 -0.270089 -0.14845 0 3.192286 0
96
+ O O62 1 0.60935843 0.28750782 0.50391136 1 -1.151912 0 -0.312821 -0.529261 0 2.259718 0
97
+ O O63 1 0.39341050 0.29414620 0.51963856 1 -1.156718 0 -0.316993 -0.549806 0 2.379636 0
98
+ O O64 1 0.64975116 0.44309417 0.66308494 1 -1.167881 0 -0.314481 -0.543334 0 2.384328 0
99
+ O O65 1 0.43149511 0.50304245 0.63811275 1 -1.172247 0 -0.314593 -0.545775 0 2.370184 0
100
+ O O66 1 0.61316110 0.65906368 0.51560448 1 -1.150588 0 -0.319838 -0.555214 0 2.238811 0
101
+ O O67 1 0.37128501 0.64870065 0.45290097 1 -1.170048 0 -0.32133 -0.553501 0 2.352807 0
102
+ O O68 1 0.54664158 0.49443073 0.35821936 1 -1.163424 0 -0.319857 -0.560172 0 2.376312 0
103
+ O O69 1 0.31341758 0.45046735 0.32745762 1 -1.153342 0 -0.31593 -0.53443 0 2.276649 0
qmof_database/relaxed_structures/qmof-3bda7fc.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH16C10N2ClO2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.49079817
5
+ _cell_length_b 8.74437582
6
+ _cell_length_c 10.53845751
7
+ _cell_angle_alpha 65.84830544
8
+ _cell_angle_beta 70.09467285
9
+ _cell_angle_gamma 83.28734510
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH16C10N2ClO2
12
+ _chemical_formula_sum 'Cu2 H32 C20 N4 Cl2 O4'
13
+ _cell_volume 592.03645163
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 0.22011483 0.45127474 0.41881339 1 0.800256 -0.623634 1.871022 -0.454 0.795968 -0.761995 2.271722 -0.604 0.896507 -0.85808 2.191555 -0.704 0.629624 0.72883 -0.623143 2.329638 -0.487
45
+ Cu Cu1 1 0.77988580 0.54872737 0.58117867 1 0.800258 0.623633 1.871212 0.454 0.796036 0.761999 2.271846 0.604 0.896455 0.858075 2.19179 0.704 0.629651 0.728894 0.623146 2.329761 0.487
46
+ H H2 1 0.36594977 0.08545970 0.45439484 1 0.113899 -3.2e-05 0.951222 0.0 0.126017 -0.000228 1.005531 -0.001 0.129061 -0.000161 1.003261 -0.001 0.121906 0.123466 -0.000254 1.007486 -0.001
47
+ H H3 1 0.63405497 0.91453989 0.54559995 1 0.113919 3.1e-05 0.951166 0.0 0.126032 0.000228 1.005477 0.001 0.129078 0.000162 1.003204 0.001 0.121915 0.123481 0.000254 1.007431 0.001
48
+ H H4 1 0.21804670 0.89894129 0.35138413 1 0.133955 -0.000734 0.969911 -0.001 0.139279 -0.000577 1.037066 -0.001 0.143805 -0.000416 1.032994 -0.001 0.120646 0.135708 -0.000605 1.040304 -0.001
49
+ H H5 1 0.78195934 0.10105452 0.64861257 1 0.133933 0.000735 0.969936 0.001 0.139253 0.000576 1.037091 0.001 0.143774 0.000416 1.033026 0.001 0.120656 0.135683 0.000605 1.040328 0.001
50
+ H H6 1 0.87764765 0.95572627 0.29442100 1 0.080657 -0.000775 0.933799 0.0 0.09626 -0.000746 0.998041 0.0 0.097123 -0.000561 0.997656 0.0 0.104466 0.095409 -0.000784 0.998678 0.0
51
+ H H7 1 0.12234972 0.04426822 0.70558288 1 0.080615 0.000775 0.933741 0.0 0.096215 0.000746 0.998 0.0 0.097077 0.000561 0.997617 0.0 0.104454 0.095365 0.000784 0.998637 0.0
52
+ H H8 1 0.05336961 0.05152178 0.12243062 1 0.072653 -6.9e-05 0.92694 0.0 0.092068 -0.000101 0.986559 0.0 0.092405 -6.7e-05 0.986366 0.0 0.108847 0.091686 -0.000112 0.986907 0.0
53
+ H H9 1 0.94662650 0.94847526 0.87756891 1 0.072652 7e-05 0.926909 0.0 0.092101 0.000101 0.986504 0.0 0.09244 6.7e-05 0.986309 0.0 0.108869 0.09172 0.000112 0.986851 0.0
54
+ H H10 1 0.88707604 0.32486195 0.08148206 1 0.063207 -5.6e-05 0.944869 0.0 0.082788 -4.2e-05 1.006787 0.0 0.082913 -2.6e-05 1.007697 0.0 0.09039 0.08269 -5e-05 1.006115 0.0
55
+ H H11 1 0.11292271 0.67513377 0.91852395 1 0.063242 5.6e-05 0.944924 0.0 0.08288 4.2e-05 1.006756 0.0 0.083002 2.6e-05 1.007663 0.0 0.090437 0.082783 5e-05 1.006084 0.0
56
+ H H12 1 0.70909797 0.23165282 0.25410127 1 0.071873 -3e-06 0.934948 0.0 0.090872 -6e-06 0.9955 0.0 0.091755 -1e-06 0.996006 0.0 0.091068 0.089986 -9e-06 0.995409 0.0
57
+ H H13 1 0.29090507 0.76834417 0.74590333 1 0.071956 2e-06 0.934897 0.0 0.090959 6e-06 0.995441 0.0 0.091838 1e-06 0.995947 0.0 0.091096 0.090071 9e-06 0.995349 0.0
58
+ H H14 1 0.80695834 0.11681325 0.99954272 1 0.057061 0.000155 0.953064 0.0 0.076442 0.000175 1.015429 0.0 0.077756 0.000127 1.014807 0.0 0.080805 0.075524 0.00019 1.015893 0.0
59
+ H H15 1 0.19303778 0.88318875 0.00045990 1 0.057011 -0.000155 0.953044 0.0 0.076399 -0.000175 1.015409 0.0 0.077714 -0.000127 1.014787 0.0 0.080779 0.075482 -0.00019 1.015874 0.0
60
+ H H16 1 0.62186439 0.03100643 0.16899869 1 0.062448 4e-06 0.934919 0.0 0.084227 -6e-06 0.990504 0.0 0.084952 -1.3e-05 0.991563 0.0 0.086626 0.083496 -2e-06 0.990016 0.0
61
+ H H17 1 0.37813037 0.96899682 0.83100287 1 0.062431 -4e-06 0.934908 0.0 0.0842 6e-06 0.990525 0.0 0.084924 1.3e-05 0.991584 0.0 0.086612 0.083469 2e-06 0.990039 0.0
62
+ H H18 1 0.65459877 0.39536059 0.94477503 1 0.053079 -0.000183 0.953568 0.0 0.07086 -0.000176 1.020766 0.0 0.070627 -0.000162 1.021964 0.0 0.078891 0.070919 -0.000155 1.020094 0.0
63
+ H H19 1 0.34540168 0.60464393 0.05522575 1 0.053143 0.000183 0.953594 0.0 0.070867 0.000176 1.020848 0.0 0.07063 0.000162 1.022055 0.0 0.078899 0.070927 0.000155 1.020175 0.0
64
+ H H20 1 0.46755971 0.31238162 0.11222152 1 0.056222 6.2e-05 0.959234 0.0 0.074903 3.3e-05 1.022626 0.0 0.074593 2.9e-05 1.025165 0.0 0.081272 0.07511 3.1e-05 1.020966 0.0
65
+ H H21 1 0.53243934 0.68762290 0.88777863 1 0.056248 -6.1e-05 0.959314 0.0 0.074935 -3.4e-05 1.022686 0.0 0.074624 -2.9e-05 1.02523 0.0 0.081275 0.075141 -3.1e-05 1.021028 0.0
66
+ H H22 1 0.57092860 0.19551156 0.85907235 1 0.053658 -0.000115 0.950933 0.0 0.071282 -9.5e-05 1.018378 0.0 0.07219 -8.7e-05 1.018415 0.0 0.079161 0.070399 -8.4e-05 1.01873 0.0
67
+ H H23 1 0.42907462 0.80449046 0.14092862 1 0.053651 0.000114 0.950943 0.0 0.071254 9.5e-05 1.018395 0.0 0.072162 8.7e-05 1.018434 0.0 0.079162 0.070373 8.4e-05 1.018745 0.0
68
+ H H24 1 0.38662858 0.10641031 0.02664771 1 0.047999 1.6e-05 0.959415 0.0 0.066049 1.7e-05 1.027015 0.0 0.066715 1.3e-05 1.027779 0.0 0.081552 0.065652 1.7e-05 1.026404 0.0
69
+ H H25 1 0.61337469 0.89359544 0.97335390 1 0.047998 -1.6e-05 0.959356 0.0 0.066028 -1.7e-05 1.026975 0.0 0.066694 -1.3e-05 1.027738 0.0 0.081531 0.065629 -1.7e-05 1.026369 0.0
70
+ H H26 1 0.96174517 0.37463623 0.26495566 1 0.101833 0.000103 0.959057 0.0 0.110569 3e-06 1.023645 0.0 0.113191 -4e-06 1.020034 0.0 0.13087 0.108447 -3e-06 1.026391 0.0
71
+ H H27 1 0.03825508 0.62535829 0.73504565 1 0.101823 -0.000103 0.95905 0.0 0.110558 -3e-06 1.023643 0.0 0.11318 4e-06 1.020034 0.0 0.130846 0.108436 3e-06 1.026387 0.0
72
+ H H28 1 0.22219091 0.38444993 0.97426852 1 0.079766 1.1e-05 0.97223 0.0 0.100812 1.2e-05 1.038934 0.0 0.102151 9e-06 1.039159 0.0 0.077105 0.10001 1.6e-05 1.038539 0.0
73
+ H H29 1 0.77780804 0.61555083 0.02573291 1 0.079795 -1e-05 0.972219 0.0 0.10084 -1.2e-05 1.038923 0.0 0.10218 -9e-06 1.039148 0.0 0.077117 0.100032 -1.6e-05 1.038533 0.0
74
+ H H30 1 0.25715603 0.31455595 0.83169450 1 0.093562 0.000594 0.966198 0.0 0.115701 0.000626 1.026893 0.0 0.118075 0.000477 1.026067 0.0 0.073336 0.11396 0.000654 1.027593 0.0
75
+ H H31 1 0.74284434 0.68544482 0.16830660 1 0.093577 -0.000592 0.966152 0.0 0.115701 -0.000627 1.026869 0.0 0.118076 -0.000477 1.026041 0.0 0.07332 0.113959 -0.000654 1.027568 0.0
76
+ H H32 1 0.40815476 0.47413346 0.80687883 1 0.078307 -0.000329 0.980424 0.0 0.093391 -0.000355 1.059061 0.0 0.093785 -0.000345 1.059328 0.0 0.075507 0.092403 -0.000301 1.059863 0.0
77
+ H H33 1 0.59184568 0.52586981 0.19312142 1 0.078269 0.000329 0.98042 0.0 0.093379 0.000355 1.059023 0.0 0.093771 0.000345 1.059295 0.0 0.075484 0.09239 0.000301 1.059828 0.0
78
+ C C34 1 0.26048239 0.11708418 0.39913893 1 0.007347 -0.001826 3.716393 -0.002 -0.023437 -0.002108 3.991334 -0.002 -0.018837 -0.001187 4.010184 -0.001 -0.002204 -0.02663 -0.00241 3.979885 -0.003
79
+ C C35 1 0.73952373 0.88291291 0.60085542 1 0.007258 0.001826 3.716429 0.002 -0.023519 0.002108 3.991376 0.002 -0.018919 0.001186 4.010213 0.001 -0.002286 -0.026707 0.00241 3.979918 0.003
80
+ C C36 1 0.18980464 0.02520422 0.34718989 1 -0.048487 -0.004208 3.627962 -0.005 -0.089526 -0.002634 3.888429 -0.003 -0.087273 -0.002205 3.903542 -0.003 0.006868 -0.091009 -0.002591 3.878719 -0.003
81
+ C C37 1 0.81020012 0.97479538 0.65280394 1 -0.04845 0.004208 3.627984 0.005 -0.089494 0.002633 3.888473 0.003 -0.087238 0.002204 3.903587 0.003 0.006897 -0.090977 0.002591 3.87876 0.003
82
+ C C38 1 0.95059307 0.07587301 0.21493304 1 0.004518 -0.001617 3.628043 -0.002 -0.059855 -0.001433 3.888486 -0.001 -0.055317 -0.001086 3.899449 -0.001 -0.052664 -0.062706 -0.001497 3.880855 -0.001
83
+ C C39 1 0.04940579 0.92412399 0.78506966 1 0.004735 0.001614 3.627882 0.002 -0.059687 0.001434 3.888393 0.001 -0.055146 0.001085 3.899334 0.001 -0.052597 -0.062539 0.001497 3.880763 0.001
84
+ C C40 1 0.81074440 0.20589148 0.16161451 1 -0.130291 -8e-06 3.701543 0.0 -0.171973 -4e-05 3.964162 0.0 -0.173286 -1.2e-05 3.978436 0.0 -0.164005 -0.17083 -5.9e-05 3.954168 0.0
85
+ C C41 1 0.18925165 0.79410676 0.83838843 1 -0.130528 1e-05 3.701639 0.0 -0.172243 4e-05 3.964266 0.0 -0.173541 1.2e-05 3.97852 0.0 -0.164072 -0.171096 5.9e-05 3.954272 0.0
86
+ C C42 1 0.70352110 0.14741633 0.08864042 1 -0.104825 0.000122 3.695591 0.0 -0.142128 0.000108 3.952369 0.0 -0.143381 6.2e-05 3.966592 0.0 -0.168002 -0.141113 0.00014 3.942381 0.0
87
+ C C43 1 0.29647788 0.85258444 0.91136005 1 -0.104697 -0.000124 3.69556 0.0 -0.142001 -0.000109 3.952341 0.0 -0.143259 -6.1e-05 3.966557 0.0 -0.167967 -0.140992 -0.00014 3.942358 0.0
88
+ C C44 1 0.57104869 0.27976266 0.02446917 1 -0.110506 -4.2e-05 3.696034 0.0 -0.145922 -8.6e-05 3.947627 0.0 -0.147144 -9e-05 3.964497 0.0 -0.17358 -0.144785 -5.5e-05 3.935644 0.0
89
+ C C45 1 0.42895038 0.72024187 0.97553002 1 -0.110633 4.3e-05 3.696358 0.0 -0.146039 8.6e-05 3.947938 0.0 -0.147263 9e-05 3.964812 0.0 -0.173639 -0.144901 5.5e-05 3.935957 0.0
90
+ C C46 1 0.46598546 0.22443378 0.94851201 1 -0.069756 -8.8e-05 3.720654 0.0 -0.105362 -0.00011 3.982774 0.0 -0.106609 -0.000119 3.998747 0.0 -0.17513 -0.104374 -7.7e-05 3.971729 0.0
91
+ C C47 1 0.53401641 0.77557074 0.05148844 1 -0.069723 8.9e-05 3.720613 0.0 -0.105241 0.000111 3.982612 0.0 -0.106489 0.00012 3.998588 0.0 -0.175079 -0.104253 7.7e-05 3.971565 0.0
92
+ C C48 1 0.05276388 0.27189613 0.30069846 1 0.157962 0.005435 3.65801 0.005 0.101906 0.001295 3.925569 0.001 0.118347 0.001981 3.939967 0.002 0.139518 0.091347 0.000698 3.916091 0.001
93
+ C C49 1 0.94723354 0.72809838 0.69930351 1 0.157948 -0.005445 3.658058 -0.005 0.101895 -0.001296 3.92562 -0.001 0.118335 -0.001982 3.940014 -0.002 0.139548 0.091338 -0.000698 3.916137 -0.001
94
+ C C50 1 0.33117450 0.35561178 0.88673695 1 -0.284115 0.000348 3.718196 0.0 -0.355985 0.000279 3.963913 0.0 -0.35868 0.000116 3.975719 0.0 -0.25571 -0.353781 0.000369 3.956028 0.0
95
+ C C51 1 0.66882596 0.64439150 0.11326233 1 -0.284125 -0.000351 3.718138 0.0 -0.356028 -0.000279 3.963856 0.0 -0.358727 -0.000117 3.975667 0.0 -0.255686 -0.353818 -0.00037 3.955976 0.0
96
+ C C52 1 0.53223862 0.41027366 0.51306855 1 0.515218 0.000625 3.926773 0.001 0.478948 0.000543 4.218839 0.001 0.512495 0.00045 4.217856 0.001 0.205899 0.454418 0.000498 4.219095 0.001
97
+ C C53 1 0.46775770 0.58972842 0.48692640 1 0.515415 -0.000622 3.926578 -0.001 0.479163 -0.000543 4.218616 -0.001 0.512711 -0.000451 4.217632 -0.001 0.206045 0.454633 -0.000496 4.218873 -0.001
98
+ N N54 1 0.17389836 0.27083534 0.36943184 1 -0.371893 -0.072212 3.392094 -0.09 -0.334463 -0.052426 3.723695 -0.069 -0.371356 -0.044926 3.746429 -0.062 -0.389024 -0.312292 -0.049123 3.711447 -0.063
99
+ N N55 1 0.82610056 0.72916045 0.63056746 1 -0.371816 0.072217 3.392089 0.09 -0.334407 0.052424 3.723697 0.069 -0.371272 0.044924 3.746415 0.062 -0.388986 -0.312232 0.049122 3.711433 0.063
100
+ N N56 1 0.05947410 0.12511046 0.28509677 1 -0.059897 -0.000996 3.565974 -0.001 0.038303 -0.000889 3.776822 -0.001 0.023299 -0.000614 3.803787 -0.001 -0.237958 0.04816 -0.000948 3.758451 -0.001
101
+ N N57 1 0.94052910 0.87488782 0.71490261 1 -0.059984 0.001 3.565988 0.001 0.038214 0.000889 3.776859 0.001 0.023208 0.000614 3.803827 0.001 -0.238047 0.04807 0.000948 3.758488 0.001
102
+ Cl Cl58 1 0.02521722 0.63933625 0.30994796 1 -0.499196 -0.123934 1.016834 -0.143 -0.513128 -0.079724 1.324389 -0.097 -0.550405 -0.062731 1.29813 -0.078 -0.270659 -0.49106 -0.078269 1.345174 -0.093
103
+ Cl Cl59 1 0.97477056 0.36066951 0.69005248 1 -0.499194 0.123932 1.016847 0.143 -0.513139 0.079722 1.324383 0.097 -0.550408 0.06273 1.298132 0.078 -0.27064 -0.491057 0.07827 1.345161 0.093
104
+ O O60 1 0.43992737 0.32007144 0.48743036 1 -0.513723 -0.048653 2.065458 -0.065 -0.485841 -0.043407 2.324358 -0.063 -0.526787 -0.03659 2.317377 -0.056 -0.289057 -0.45371 -0.040217 2.328127 -0.057
105
+ O O61 1 0.56007720 0.67992435 0.51256858 1 -0.513838 0.048656 2.065442 0.065 -0.485992 0.043409 2.324371 0.063 -0.526913 0.036594 2.317364 0.056 -0.289127 -0.453854 0.040214 2.328132 0.057
106
+ O O62 1 0.67403897 0.36438185 0.55824698 1 -0.51282 0.047618 2.133268 0.063 -0.47905 0.0375 2.396215 0.054 -0.522654 0.031817 2.393174 0.048 -0.286394 -0.445367 0.034492 2.397341 0.048
107
+ O O63 1 0.32595885 0.63562894 0.44175041 1 -0.51286 -0.047616 2.133146 -0.063 -0.479091 -0.037498 2.396093 -0.054 -0.522714 -0.031811 2.393057 -0.048 -0.286436 -0.445414 -0.034494 2.397229 -0.048
qmof_database/relaxed_structures/qmof-40d82a8.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H9PbC3S2N(O2F)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.51198508
5
+ _cell_length_b 7.40305510
6
+ _cell_length_c 10.04919153
7
+ _cell_angle_alpha 96.72638231
8
+ _cell_angle_beta 104.73157021
9
+ _cell_angle_gamma 104.79146668
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H9PbC3S2N(O2F)2
12
+ _chemical_formula_sum 'H18 Pb2 C6 S4 N2 O8 F4'
13
+ _cell_volume 512.57121713
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ H H0 1 0.58699864 0.38854719 0.55941692 1 0 0.148759 0 1.003025 0 0 0.16459 0 1.064623 0 0 0.16661 0 1.066045 0 0 0.082199 0.162993 0 1.063879 0
49
+ H H1 1 0.41298299 0.61141255 0.44059491 1 0 0.148651 0 1.003149 0 0 0.164524 0 1.064709 0 0 0.166545 0 1.066129 0 0 0.082162 0.162929 0 1.063958 0
50
+ H H2 1 0.82916200 0.38346219 0.57098161 1 0 0.160843 0 0.993721 0 0 0.174818 0 1.054858 0 0 0.177818 0 1.054458 0 0 0.084609 0.172552 0 1.055415 0
51
+ H H3 1 0.17081813 0.61651166 0.42901223 1 0 0.160722 0 0.993653 0 0 0.174717 0 1.054768 0 0 0.177723 0 1.05437 0 0 0.084595 0.172444 0 1.055334 0
52
+ H H4 1 0.64894913 0.17080848 0.57325014 1 0 0.153857 0 1.005069 0 0 0.16949 0 1.066065 0 0 0.17183 0 1.067164 0 0 0.085266 0.16767 0 1.065509 0
53
+ H H5 1 0.35104317 0.82914998 0.42673177 1 0 0.153703 0 1.005066 0 0 0.169301 0 1.06617 0 0 0.171644 0 1.067264 0 0 0.085145 0.167481 0 1.065614 0
54
+ H H6 1 0.82976543 0.57121102 0.27353199 1 0 0.163006 0 0.979607 0 0 0.17761 0 1.038358 0 0 0.180512 0 1.038104 0 0 0.086185 0.175136 0 1.039239 0
55
+ H H7 1 0.17023402 0.42882133 0.72651432 1 0 0.162858 0 0.979723 0 0 0.177491 0 1.038442 0 0 0.180393 0 1.038182 0 0 0.086134 0.175031 0 1.039308 0
56
+ H H8 1 0.58315325 0.54282767 0.17767293 1 0 0.164179 0 0.986951 0 0 0.181321 0 1.042913 0 0 0.183853 0 1.043529 0 0 0.089667 0.179363 0 1.042692 0
57
+ H H9 1 0.41685772 0.45721617 0.82234670 1 0 0.16411 0 0.986889 0 0 0.181221 0 1.042927 0 0 0.183752 0 1.04354 0 0 0.089641 0.179249 0 1.042725 0
58
+ H H10 1 0.72105968 0.41715390 0.10288135 1 0 0.167514 0 0.984435 0 0 0.181329 0 1.044457 0 0 0.184359 0 1.044296 0 0 0.088801 0.179042 0 1.044794 0
59
+ H H11 1 0.27897632 0.58291025 0.89715374 1 0 0.167423 0 0.984426 0 0 0.181193 0 1.044552 0 0 0.184219 0 1.044386 0 0 0.088762 0.178905 0 1.044889 0
60
+ H H12 1 0.59715846 0.92099516 0.11376817 1 0 0.178438 0 0.982873 0 0 0.194318 0 1.03869 0 0 0.197315 0 1.039013 0 0 0.093374 0.192099 0 1.038772 0
61
+ H H13 1 0.40285897 0.07903743 0.88622586 1 0 0.178399 0 0.982703 0 0 0.194273 0 1.03855 0 0 0.197269 0 1.038874 0 0 0.093368 0.19206 0 1.038625 0
62
+ H H14 1 0.35862705 0.89284012 0.13240406 1 0 0.176334 0 0.989514 0 0 0.189679 0 1.050362 0 0 0.192726 0 1.050163 0 0 0.089022 0.187445 0 1.050629 0
63
+ H H15 1 0.64137718 0.10716530 0.86757518 1 0 0.176298 0 0.98959 0 0 0.189645 0 1.050442 0 0 0.192694 0 1.050238 0 0 0.088996 0.187408 0 1.050712 0
64
+ H H16 1 0.54192908 0.84129553 0.26553940 1 0 0.166472 0 0.995286 0 0 0.182183 0 1.05299 0 0 0.184769 0 1.053552 0 0 0.089318 0.180258 0 1.052863 0
65
+ H H17 1 0.45808334 0.15872421 0.73444759 1 0 0.166499 0 0.995322 0 0 0.182218 0 1.052996 0 0 0.184809 0 1.053547 0 0 0.089354 0.180289 0 1.052881 0
66
+ Pb Pb18 1 0.60700269 0.22854320 0.30072834 1 0 1.249927 0 2.471375 0 0 1.133936 0 2.955675 0 0 1.157642 0 2.948779 0 0 0.547144 1.118283 0 2.958869 0
67
+ Pb Pb19 1 0.39297986 0.77147319 0.69926661 1 0 1.249846 0 2.471514 0 0 1.133773 0 2.955835 0 0 1.157453 0 2.949013 0 0 0.547153 1.118168 0 2.958944 0
68
+ C C20 1 0.67632771 0.30269264 0.53311132 1 0 -0.651396 0 3.459573 0 0 -0.695036 0 3.696709 0 0 -0.704636 0 3.704491 0 0 -0.331487 -0.688328 0 3.691764 0
69
+ C C21 1 0.32366424 0.69727434 0.46688618 1 0 -0.651025 0 3.459525 0 0 -0.694689 0 3.696613 0 0 -0.704294 0 3.704408 0 0 -0.33135 -0.687974 0 3.691663 0
70
+ C C22 1 0.69683023 0.47393315 0.19985843 1 0 -0.634604 0 3.427853 0 0 -0.677407 0 3.661959 0 0 -0.686747 0 3.669647 0 0 -0.319651 -0.670821 0 3.657376 0
71
+ C C23 1 0.30318270 0.52610791 0.80017228 1 0 -0.63429 0 3.427549 0 0 -0.677025 0 3.661732 0 0 -0.686371 0 3.669467 0 0 -0.319575 -0.670445 0 3.657149 0
72
+ C C24 1 0.51258525 0.92864449 0.18701849 1 0 -0.645898 0 3.391363 0 0 -0.685412 0 3.613374 0 0 -0.695265 0 3.620844 0 0 -0.316566 -0.678773 0 3.608686 0
73
+ C C25 1 0.48742855 0.07137529 0.81296976 1 0 -0.645764 0 3.391372 0 0 -0.685296 0 3.613446 0 0 -0.695147 0 3.620915 0 0 -0.31656 -0.678659 0 3.608761 0
74
+ S S26 1 0.14086539 0.26873718 0.10637298 1 0 1.466976 0 5.554438 0 0 1.337782 0 6.127831 0 0 1.395807 0 6.093803 0 0 0.641085 1.297949 0 6.150869 0
75
+ S S27 1 0.85916698 0.73128013 0.89363750 1 0 1.465612 0 5.551426 0 0 1.336589 0 6.124786 0 0 1.394648 0 6.090765 0 0 0.640661 1.29671 0 6.147842 0
76
+ S S28 1 0.11798005 0.15301714 0.35784026 1 0 1.491042 0 5.582492 0 0 1.359871 0 6.148601 0 0 1.417284 0 6.115295 0 0 0.655506 1.318869 0 6.173332 0
77
+ S S29 1 0.88202314 0.84694575 0.64212419 1 0 1.489633 0 5.580956 0 0 1.358368 0 6.147114 0 0 1.415766 0 6.113871 0 0 0.655018 1.317363 0 6.171825 0
78
+ N N30 1 0.24213151 0.22216398 0.25589341 1 0 -0.82834 0 2.966601 0 0 -0.770309 0 3.293467 0 0 -0.795394 0 3.283886 0 0 -0.390213 -0.753287 0 3.300287 0
79
+ N N31 1 0.75780619 0.77782042 0.74408530 1 0 -0.827671 0 2.96517 0 0 -0.769708 0 3.292003 0 0 -0.794781 0 3.282441 0 0 -0.389967 -0.752713 0 3.298877 0
80
+ O O32 1 0.26562688 0.26191620 0.02113500 1 0 -0.559846 0 1.986022 0 0 -0.515963 0 2.234256 0 0 -0.53842 0 2.223646 0 0 -0.266273 -0.501081 0 2.241809 0
81
+ O O33 1 0.73431462 0.73807683 0.97888994 1 0 -0.559522 0 1.984302 0 0 -0.515681 0 2.232485 0 0 -0.538157 0 2.221894 0 0 -0.266215 -0.500766 0 2.240025 0
82
+ O O34 1 0.93707046 0.18044746 0.05361501 1 0 -0.581361 0 1.978634 0 0 -0.545755 0 2.236342 0 0 -0.56612 0 2.222565 0 0 -0.280335 -0.531989 0 2.245994 0
83
+ O O35 1 0.06299304 0.81955337 0.94637611 1 0 -0.580588 0 1.97821 0 0 -0.545117 0 2.236011 0 0 -0.565499 0 2.222244 0 0 -0.27994 -0.531347 0 2.24567 0
84
+ O O36 1 0.97528967 0.24980467 0.36429976 1 0 -0.630861 0 2.034332 0 0 -0.57073 0 2.294085 0 0 -0.593206 0 2.281156 0 0 -0.27959 -0.555734 0 2.303741 0
85
+ O O37 1 0.02472771 0.75015000 0.63568261 1 0 -0.630378 0 2.034287 0 0 -0.569923 0 2.29389 0 0 -0.592387 0 2.280991 0 0 -0.279141 -0.554923 0 2.303535 0
86
+ O O38 1 0.24397826 0.13589666 0.48556293 1 0 -0.576155 0 1.967677 0 0 -0.533432 0 2.215527 0 0 -0.554886 0 2.203753 0 0 -0.273277 -0.519275 0 2.224777 0
87
+ O O39 1 0.75597679 0.86411498 0.51442538 1 0 -0.575379 0 1.967694 0 0 -0.532647 0 2.215611 0 0 -0.554102 0 2.203848 0 0 -0.272834 -0.518498 0 2.224863 0
88
+ F F40 1 0.16465518 0.49257463 0.14983739 1 0 -0.29591 0 1.091537 0 0 -0.23317 0 1.260084 0 0 -0.244735 0 1.244521 0 0 -0.09375 -0.225236 0 1.271078 0
89
+ F F41 1 0.83531284 0.50735648 0.85014153 1 0 -0.295978 0 1.090474 0 0 -0.233279 0 1.259013 0 0 -0.244845 0 1.243454 0 0 -0.093932 -0.225308 0 1.269981 0
90
+ F F42 1 0.99421420 0.93894861 0.28058950 1 0 -0.283044 0 1.114767 0 0 -0.219767 0 1.283512 0 0 -0.231158 0 1.268493 0 0 -0.081116 -0.207201 0 1.288879 0
91
+ F F43 1 0.00581361 0.06106721 0.71942894 1 0 -0.283093 0 1.11388 0 0 -0.219896 0 1.282684 0 0 -0.231289 0 1.267679 0 0 -0.081394 -0.207338 0 1.288063 0
qmof_database/relaxed_structures/qmof-4363f56.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C28N6O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.12915998
5
+ _cell_length_b 12.92616700
6
+ _cell_length_c 15.78875211
7
+ _cell_angle_alpha 90.41025591
8
+ _cell_angle_beta 86.77891442
9
+ _cell_angle_gamma 84.66428939
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C28N6O7
12
+ _chemical_formula_sum 'Zn2 H32 C56 N12 O14'
13
+ _cell_volume 2460.60559277
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 0.61879070 0.51476993 0.50398965 1 1.305709 0 0.696409 0.87057 0 2.32889 0
35
+ Zn Zn1 1 0.37069810 0.50117955 0.49829268 1 1.317904 0 0.697415 0.873459 0 2.342174 0
36
+ H H2 1 0.77242264 0.52232768 0.36650149 1 0.174033 0 0.132979 0.12369 0 1.000707 0
37
+ H H3 1 0.74580324 0.15172613 0.88298963 1 0.079981 0 0.10186 0.141829 0 0.977514 0
38
+ H H4 1 0.74351734 0.08537232 0.98135586 1 0.031808 0 0.096355 0.126366 0 0.996568 0
39
+ H H5 1 0.61991542 0.10647113 0.92557355 1 0.039671 0 0.090419 0.119046 0 1.003449 0
40
+ H H6 1 0.74229067 0.68760699 0.98446392 1 0.076452 0 0.107242 0.076924 0 0.964062 0
41
+ H H7 1 0.60980541 0.73882644 0.02950212 1 0.074146 0 0.10164 0.062382 0 0.985171 0
42
+ H H8 1 0.58688862 0.86104454 0.90755431 1 0.01442 0 0.090058 0.118823 0 1.007656 0
43
+ H H9 1 0.71131798 0.87898825 0.95851097 1 0.014101 0 0.095426 0.126374 0 0.999332 0
44
+ H H10 1 0.71679532 0.80963837 0.86025344 1 0.027052 0 0.096199 0.135931 0 1.008273 0
45
+ H H11 1 0.40485284 0.25622207 0.97230251 1 0.019901 0 0.101116 0.05978 0 0.983392 0
46
+ H H12 1 0.27592600 0.31280863 0.02017418 1 0.09141 0 0.109572 0.079093 0 0.96158 0
47
+ H H13 1 0.22474821 0.43692483 0.63581771 1 0.158617 0 0.136161 0.125367 0 0.983627 0
48
+ H H14 1 0.30202942 0.19084766 0.14467607 1 0.081346 0 0.101207 0.145023 0 0.987826 0
49
+ H H15 1 0.29491039 0.12261676 0.04682323 1 0.040342 0 0.095048 0.125505 0 0.997707 0
50
+ H H16 1 0.42542220 0.13114877 0.09152293 1 -0.004179 0 0.087598 0.114133 0 1.0098 0
51
+ H H17 1 0.71110870 0.55801194 0.73106820 1 0.084105 0 0.117536 0.098059 0 0.959313 0
52
+ H H18 1 0.70461687 0.62294489 0.63228011 1 0.084417 0 0.099906 0.064186 0 1.03366 0
53
+ H H19 1 0.89361205 0.68600354 0.65118640 1 0.032774 0 0.088397 0.124133 0 0.997445 0
54
+ H H20 1 0.79743986 0.72895965 0.73515778 1 0.081932 0 0.098379 0.144308 0 1.019736 0
55
+ H H21 1 0.89833099 0.62212796 0.75143765 1 0.062336 0 0.098045 0.142253 0 0.987883 0
56
+ H H22 1 0.23985496 0.64513904 0.37567453 1 0.061616 0 0.098353 0.066794 0 1.020461 0
57
+ H H23 1 0.10120074 0.64420953 0.34395311 1 0.059409 0 0.09889 0.057273 0 0.995293 0
58
+ H H24 1 0.27791835 0.71250983 0.99172864 1 0.079062 0 0.105508 0.073208 0 0.977473 0
59
+ H H25 1 0.23634249 0.67990703 0.22174667 1 0.016723 0 0.094051 0.128859 0 0.994052 0
60
+ H H26 1 0.31069690 0.55721093 0.23765611 1 0.109596 0 0.090136 0.135527 0 1.028479 0
61
+ H H27 1 0.17185562 0.56386411 0.20370117 1 0.084361 0 0.095364 0.143378 0 1.012623 0
62
+ H H28 1 0.40571133 0.75799845 0.95288263 1 0.052551 0 0.102557 0.064668 0 0.981367 0
63
+ H H29 1 0.39485089 0.88729033 0.07347555 1 0.004399 0 0.091155 0.121101 0 1.002825 0
64
+ H H30 1 0.27283222 0.90465031 0.01546601 1 0.039251 0 0.098844 0.130702 0 0.991877 0
65
+ H H31 1 0.26935093 0.83998573 0.11447881 1 0.043961 0 0.09724 0.131756 0 0.992082 0
66
+ H H32 1 0.61478133 0.23373698 0.04689744 1 0.056163 0 0.101141 0.061222 0 0.983047 0
67
+ H H33 1 0.74383489 0.27648730 0.00731639 1 0.09123 0 0.10701 0.075142 0 0.968563 0
68
+ C C34 1 0.44943419 0.70662045 0.52614596 1 1.667816 0 0.22197 0.59145 0 4.192144 0
69
+ C C35 1 0.45170638 0.03661948 0.48266456 1 0.093237 0 0.026266 0.023613 0 3.93391 0
70
+ C C36 1 0.05176767 0.44807635 0.60764655 1 0.165789 0 0.024699 0.012762 0 4.047353 0
71
+ C C37 1 0.94543381 0.49700408 0.39210937 1 0.178585 0 0.014601 -0.001091 0 4.070545 0
72
+ C C38 1 0.16432102 0.45021074 0.58763002 1 0.43384 0 0.071652 0.081844 0 3.853403 0
73
+ C C39 1 0.83314612 0.51088459 0.41467938 1 0.445309 0 0.067713 0.084646 0 3.858934 0
74
+ C C40 1 0.13880793 0.48523206 0.44453906 1 1.181349 0 0.254111 0.396989 0 4.0116 0
75
+ C C41 1 0.85905527 0.49221149 0.55922525 1 1.252267 0 0.256838 0.401679 0 4.011336 0
76
+ C C42 1 0.02121818 0.48302427 0.45822941 1 0.019445 0 0.021983 -0.04689 0 3.939091 0
77
+ C C43 1 0.97697149 0.47148085 0.54228735 1 0.068076 0 0.025399 -0.038494 0 3.922626 0
78
+ C C44 1 0.51662734 0.53151453 0.34271537 1 1.646402 0 0.227611 0.668355 0 4.235173 0
79
+ C C45 1 0.53732423 0.31190467 0.47961570 1 1.691701 0 0.219336 0.591325 0 4.215159 0
80
+ C C46 1 0.48385522 0.48276200 0.65940514 1 1.67873 0 0.225301 0.672863 0 4.236167 0
81
+ C C47 1 0.56117962 0.57643987 0.96176340 1 0.64533 0 0.102335 0.140385 0 3.775061 0
82
+ C C48 1 0.46152667 0.41719308 0.04007348 1 0.654897 0 0.104146 0.141953 0 3.771192 0
83
+ C C49 1 0.45982806 0.58965536 0.03107855 1 0.642413 0 0.103625 0.142333 0 3.76987 0
84
+ C C50 1 0.56264001 0.40391974 0.97026039 1 0.627319 0 0.102067 0.140565 0 3.773404 0
85
+ C C51 1 0.52827549 0.52548324 0.25166106 1 0.21068 0 -0.036279 -0.186595 0 3.946939 0
86
+ C C52 1 0.48588495 0.48074331 0.75023192 1 0.262592 0 -0.038588 -0.185827 0 3.958399 0
87
+ C C53 1 0.62314225 0.48990002 0.01915820 1 0.045061 0 0.00432 -0.081909 0 3.773321 0
88
+ C C54 1 0.39958709 0.50391674 0.98247106 1 0.094666 0 0.003972 -0.084175 0 3.766715 0
89
+ C C55 1 0.52061496 0.50341651 0.08682522 1 0.128996 0 0.011993 0.015349 0 3.838661 0
90
+ C C56 1 0.35569243 0.98570983 0.46483836 1 0.088351 0 0.035656 0.013525 0 3.985379 0
91
+ C C57 1 0.50238131 0.49034425 0.91492644 1 0.091974 0 0.011449 0.019837 0 3.840962 0
92
+ C C58 1 0.52723906 0.51402565 0.17516110 1 -0.439647 0 -0.015985 0.011951 0 4.057393 0
93
+ C C59 1 0.49407962 0.48448301 0.82656090 1 -0.504062 0 -0.018539 0.006494 0 4.067412 0
94
+ C C60 1 0.54764884 0.19520319 0.48773850 1 0.031466 0 0.032777 -0.036773 0 3.834406 0
95
+ C C61 1 0.43933350 0.82418181 0.52397408 1 0.02748 0 0.025172 -0.053279 0 3.82742 0
96
+ C C62 1 0.35170847 0.74867438 0.01023180 1 0.365 0 -0.063803 0.08075 0 3.877452 0
97
+ C C63 1 0.32068709 0.85104767 0.05633424 1 -0.022163 0 -0.23831 -0.391009 0 3.979364 0
98
+ C C64 1 0.66843177 0.24266690 0.98925260 1 0.347868 0 -0.062308 0.085685 0 3.874677 0
99
+ C C65 1 0.69572266 0.14066856 0.94174762 1 -0.080744 0 -0.239122 -0.393016 0 3.974576 0
100
+ C C66 1 0.66040443 0.72478071 0.96968213 1 0.335065 0 -0.062973 0.082242 0 3.871232 0
101
+ C C67 1 0.62604725 0.03806247 0.55634885 1 0.120938 0 0.037586 0.013528 0 3.980752 0
102
+ C C68 1 0.66924303 0.82421359 0.92095513 1 0.021736 0 -0.241542 -0.393315 0 3.971868 0
103
+ C C69 1 0.35688268 0.27211522 0.03308974 1 0.37362 0 -0.062763 0.084675 0 3.871048 0
104
+ C C70 1 0.34426325 0.17349449 0.08220362 1 -0.038219 0 -0.240472 -0.393604 0 3.970412 0
105
+ C C71 1 0.28778805 0.51231773 0.95965562 1 0.785942 0 0.16474 0.232052 0 4.059998 0
106
+ C C72 1 0.73577215 0.48318326 0.03965293 1 0.822761 0 0.16053 0.22453 0 4.06225 0
107
+ C C73 1 0.40015271 0.18825634 0.39175186 1 0.854871 0 0.178252 0.217722 0 4.01144 0
108
+ C C74 1 0.57796855 0.83457767 0.62744708 1 0.850267 0 0.184469 0.227217 0 4.019787 0
109
+ C C75 1 0.72399748 0.19591119 0.55793229 1 0.869001 0 0.190483 0.242226 0 3.979426 0
110
+ C C76 1 0.25203613 0.83464278 0.46505271 1 0.896811 0 0.185729 0.241872 0 4.004969 0
111
+ C C77 1 0.25863412 0.04125843 0.43514220 1 0.863399 0 0.176113 0.207679 0 4.032265 0
112
+ C C78 1 0.35140280 0.87983523 0.48317562 1 0.072785 0 0.042088 0.044582 0 3.987921 0
113
+ C C79 1 0.71870168 0.98750649 0.59605570 1 0.851268 0 0.179429 0.210927 0 4.032149 0
114
+ C C80 1 0.76075459 0.58721765 0.67802461 1 0.360854 0 -0.05484 0.100264 0 3.80396 0
115
+ C C81 1 0.84335466 0.65958474 0.70557764 1 -0.089654 0 -0.247795 -0.41458 0 3.95023 0
116
+ C C82 1 0.18588340 0.60567754 0.33524151 1 0.343322 0 -0.061661 0.097571 0 3.833776 0
117
+ C C83 1 0.22851118 0.60025858 0.24385389 1 -0.080848 0 -0.249082 -0.396972 0 3.935058 0
118
+ C C84 1 0.01909741 0.41967444 0.69185995 1 0.886424 0 0.180321 0.223035 0 4.044111 0
119
+ C C85 1 0.97701175 0.49470649 0.30385142 1 0.787882 0 0.179072 0.212275 0 4.045937 0
120
+ C C86 1 0.63155957 0.14306193 0.53460435 1 0.11627 0 0.042985 0.042535 0 3.983101 0
121
+ C C87 1 0.52005725 0.87977687 0.55850488 1 0.128383 0 0.035619 0.038653 0 3.989711 0
122
+ C C88 1 0.46502208 0.14004824 0.45598557 1 0.10823 0 0.032915 0.033799 0 4.001024 0
123
+ C C89 1 0.53317951 0.98469239 0.53426211 1 -0.007207 0 0.026515 0.01983 0 3.917413 0
124
+ N N90 1 0.79096606 0.51264883 0.49643236 1 -1.254387 0 -0.320154 -0.314487 0 3.482748 0
125
+ N N91 1 0.79936094 0.95049593 0.62528452 1 -1.036812 0 -0.263023 -0.283005 0 2.649627 0
126
+ N N92 1 0.00174212 0.39147428 0.76104972 1 -1.065074 0 -0.286876 -0.313706 0 2.658454 0
127
+ N N93 1 0.99521004 0.49211579 0.23037367 1 -1.003364 0 -0.271769 -0.299818 0 2.72034 0
128
+ N N94 1 0.20560667 0.47298181 0.50894955 1 -1.243042 0 -0.313135 -0.290443 0 3.48949 0
129
+ N N95 1 0.19625143 0.52053350 0.93893025 1 -1.097679 0 -0.307418 -0.352943 0 2.680874 0
130
+ N N96 1 0.82897411 0.47755198 0.05624319 1 -1.082542 0 -0.298928 -0.342059 0 2.701167 0
131
+ N N97 1 0.35768881 0.22445360 0.33280497 1 -1.043521 0 -0.259274 -0.27546 0 2.654618 0
132
+ N N98 1 0.61066912 0.80775379 0.69274119 1 -1.055113 0 -0.257872 -0.291665 0 2.729422 0
133
+ N N99 1 0.80144694 0.23636999 0.57661764 1 -1.037969 0 -0.26688 -0.28973 0 2.658185 0
134
+ N N100 1 0.16398071 0.81209072 0.45027356 1 -1.056013 0 -0.274948 -0.311526 0 2.688203 0
135
+ N N101 1 0.17432878 0.08330882 0.41604033 1 -1.031587 0 -0.264309 -0.279476 0 2.636505 0
136
+ O O102 1 0.54374361 0.66400747 0.54323450 1 -1.158254 0 -0.296793 -0.540042 0 2.351999 0
137
+ O O103 1 0.60992491 0.31465177 0.93248525 1 -1.059536 0 -0.193227 -0.216682 0 2.506258 0
138
+ O O104 1 0.60726433 0.65242073 0.91694734 1 -1.061603 0 -0.192139 -0.212668 0 2.490024 0
139
+ O O105 1 0.41566735 0.34118352 0.08469771 1 -1.063014 0 -0.189337 -0.207104 0 2.492421 0
140
+ O O106 1 0.82190794 0.49248170 0.63946478 1 -1.05738 0 -0.151955 -0.210944 0 2.546186 0
141
+ O O107 1 0.18492881 0.49791850 0.36729500 1 -1.063573 0 -0.168309 -0.230835 0 2.503444 0
142
+ O O108 1 0.43912264 0.34976816 0.49998882 1 -1.145728 0 -0.299699 -0.534985 0 2.358107 0
143
+ O O109 1 0.36565351 0.66313184 0.50500048 1 -1.140397 0 -0.288936 -0.515095 0 2.340402 0
144
+ O O110 1 0.62159828 0.35818231 0.45935054 1 -1.154623 0 -0.298931 -0.520707 0 2.279098 0
145
+ O O111 1 0.59761820 0.56020028 0.38276880 1 -1.158644 0 -0.313709 -0.552516 0 2.306471 0
146
+ O O112 1 0.39079719 0.50472089 0.62734758 1 -1.146891 0 -0.305138 -0.542113 0 2.294651 0
147
+ O O113 1 0.42480463 0.50672533 0.37527931 1 -1.138327 0 -0.293323 -0.520183 0 2.344375 0
148
+ O O114 1 0.57790023 0.46301521 0.61908835 1 -1.143523 0 -0.30789 -0.544449 0 2.345807 0
149
+ O O115 1 0.41123447 0.67906895 0.06824826 1 -1.061925 0 -0.193018 -0.218265 0 2.506975 0
qmof_database/relaxed_structures/qmof-4b2af63.cif ADDED
@@ -0,0 +1,169 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH14C13(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.41653907
5
+ _cell_length_b 11.74036488
6
+ _cell_length_c 25.02800000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH14C13(NO)3
12
+ _chemical_formula_sum 'Ag4 H56 C52 N12 O12'
13
+ _cell_volume 1297.74635298
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
+ Ag Ag0 1 0.00000000 0.09336507 0.25000000 1 0.586098 0 0.460191 0.440463 0 1.752142 0
35
+ Ag Ag1 1 0.00000000 0.40663472 0.75000000 1 0.586097 0 0.460183 0.440436 0 1.752157 0
36
+ Ag Ag2 1 0.00000000 0.90663537 0.75000000 1 0.586099 0 0.460192 0.440465 0 1.75215 0
37
+ Ag Ag3 1 0.00000000 0.59336401 0.25000000 1 0.586073 0 0.460173 0.440423 0 1.752187 0
38
+ H H4 1 0.65305660 0.06143847 0.16343655 1 0.45927 0 0.298793 0.295355 0 0.951172 0
39
+ H H5 1 0.34694134 0.06144017 0.33656345 1 0.459293 0 0.298765 0.295397 0 0.951211 0
40
+ H H6 1 0.34694361 0.43856133 0.66343655 1 0.459277 0 0.298794 0.295359 0 0.951187 0
41
+ H H7 1 0.65305660 0.43856133 0.83656345 1 0.45927 0 0.298774 0.295374 0 0.951212 0
42
+ H H8 1 0.34694361 0.93856112 0.83656345 1 0.45928 0 0.298793 0.295368 0 0.951184 0
43
+ H H9 1 0.65305660 0.93856112 0.66343655 1 0.45928 0 0.298777 0.295378 0 0.951212 0
44
+ H H10 1 0.65305660 0.56143911 0.33656385 1 0.459283 0 0.298786 0.295387 0 0.951154 0
45
+ H H11 1 0.34694134 0.56143911 0.16343615 1 0.45928 0 0.298768 0.2954 0 0.951185 0
46
+ H H12 1 0.66332482 0.19628691 0.18433115 1 0.48694 0 0.290921 0.28717 0 0.990074 0
47
+ H H13 1 0.33667765 0.19628777 0.31566805 1 0.486923 0 0.290924 0.287172 0 0.99006 0
48
+ H H14 1 0.33667539 0.30371288 0.68433155 1 0.486943 0 0.290938 0.287207 0 0.990037 0
49
+ H H15 1 0.66332709 0.30371288 0.81566885 1 0.486945 0 0.290922 0.287182 0 0.990078 0
50
+ H H16 1 0.33667312 0.80371267 0.81566845 1 0.486951 0 0.29094 0.287213 0 0.990031 0
51
+ H H17 1 0.66332709 0.80371267 0.68433155 1 0.486951 0 0.290941 0.287209 0 0.990039 0
52
+ H H18 1 0.66332709 0.69628756 0.31566845 1 0.486954 0 0.290938 0.287206 0 0.990032 0
53
+ H H19 1 0.33667312 0.69628671 0.18433155 1 0.486958 0 0.290943 0.287212 0 0.99003 0
54
+ H H20 1 0.06814612 0.32743701 0.15925923 1 0.06293 0 0.100686 0.116144 0 1.015594 0
55
+ H H21 1 0.93184956 0.32743786 0.34074117 1 0.062932 0 0.100694 0.11616 0 1.015556 0
56
+ H H22 1 0.93185409 0.17256278 0.65925923 1 0.062932 0 0.100687 0.11614 0 1.015588 0
57
+ H H23 1 0.06814612 0.17256278 0.84074077 1 0.062938 0 0.100694 0.116146 0 1.015579 0
58
+ H H24 1 0.93185409 0.67256342 0.84074077 1 0.062944 0 0.1007 0.116161 0 1.015554 0
59
+ H H25 1 0.06814612 0.67256342 0.65925923 1 0.06294 0 0.100694 0.116147 0 1.015581 0
60
+ H H26 1 0.06815065 0.82743680 0.34074077 1 0.062943 0 0.100687 0.116177 0 1.015571 0
61
+ H H27 1 0.93184956 0.82743680 0.15925923 1 0.062944 0 0.100694 0.116174 0 1.015576 0
62
+ H H28 1 0.98158760 0.99082951 0.09283642 1 0.085773 0 0.098852 0.105493 0 1.041374 0
63
+ H H29 1 0.01841487 0.99083122 0.40716278 1 0.085816 0 0.098858 0.105506 0 1.041366 0
64
+ H H30 1 0.01841261 0.50917072 0.59283642 1 0.085788 0 0.098844 0.105477 0 1.041385 0
65
+ H H31 1 0.98158760 0.50917072 0.90716358 1 0.085788 0 0.098844 0.105487 0 1.041385 0
66
+ H H32 1 0.01841261 0.00917007 0.90716358 1 0.085798 0 0.098848 0.105503 0 1.041376 0
67
+ H H33 1 0.98158760 0.00917007 0.59283642 1 0.085799 0 0.09885 0.105501 0 1.041374 0
68
+ H H34 1 0.98158760 0.49082972 0.40716358 1 0.085769 0 0.098854 0.105498 0 1.041372 0
69
+ H H35 1 0.01841261 0.49082972 0.09283682 1 0.085791 0 0.098849 0.105499 0 1.041369 0
70
+ H H36 1 0.74292788 0.17921504 0.98839859 1 0.034628 0 0.093112 0.100328 0 1.002545 0
71
+ H H37 1 0.25707233 0.17921504 0.51160101 1 0.034535 0 0.093114 0.100326 0 1.002544 0
72
+ H H38 1 0.25707007 0.32078475 0.48839899 1 0.034533 0 0.093114 0.100328 0 1.002535 0
73
+ H H39 1 0.74292788 0.32078390 0.01160141 1 0.034629 0 0.093118 0.100338 0 1.00254 0
74
+ H H40 1 0.25707233 0.82078454 0.01160141 1 0.034627 0 0.093117 0.100337 0 1.002538 0
75
+ H H41 1 0.74292788 0.82078454 0.48839859 1 0.03462 0 0.093117 0.100339 0 1.002536 0
76
+ H H42 1 0.74292788 0.67921569 0.51160141 1 0.034618 0 0.093113 0.100332 0 1.002545 0
77
+ H H43 1 0.25707233 0.67921569 0.98839859 1 0.034626 0 0.093113 0.100331 0 1.002545 0
78
+ H H44 1 0.32301084 0.04427801 0.01902789 1 0.044923 0 0.094695 0.090402 0 1.037322 0
79
+ H H45 1 0.67698937 0.04427801 0.48097131 1 0.04495 0 0.094663 0.090332 0 1.037318 0
80
+ H H46 1 0.67698937 0.45572263 0.51902789 1 0.044925 0 0.094687 0.090385 0 1.037343 0
81
+ H H47 1 0.32301084 0.45572263 0.98097211 1 0.044773 0 0.094685 0.090389 0 1.037348 0
82
+ H H48 1 0.67698937 0.95572243 0.98097251 1 0.044762 0 0.094668 0.090353 0 1.037266 0
83
+ H H49 1 0.32301311 0.95572243 0.51902789 1 0.04476 0 0.094682 0.090381 0 1.037348 0
84
+ H H50 1 0.32301084 0.54427695 0.48097211 1 0.04476 0 0.094657 0.09033 0 1.037301 0
85
+ H H51 1 0.67698937 0.54427780 0.01902789 1 0.044918 0 0.094656 0.090334 0 1.037289 0
86
+ H H52 1 0.43053848 0.37799762 0.08690946 1 0.048819 0 0.095689 0.093563 0 1.029056 0
87
+ H H53 1 0.56945947 0.37799847 0.41309014 1 0.048788 0 0.095686 0.093542 0 1.02905 0
88
+ H H54 1 0.56946174 0.12200302 0.58690946 1 0.048821 0 0.095694 0.093552 0 1.029068 0
89
+ H H55 1 0.43053848 0.12200302 0.91309054 1 0.04882 0 0.095693 0.093554 0 1.02907 0
90
+ H H56 1 0.56946174 0.62200281 0.91309054 1 0.048813 0 0.095694 0.093554 0 1.029064 0
91
+ H H57 1 0.43053848 0.62200281 0.58690946 1 0.04882 0 0.09569 0.09356 0 1.029064 0
92
+ H H58 1 0.43054074 0.87799741 0.41309094 1 0.048823 0 0.095648 0.093474 0 1.028993 0
93
+ H H59 1 0.56945947 0.87799741 0.08690906 1 0.04883 0 0.095648 0.09348 0 1.028993 0
94
+ C C60 1 0.99677597 0.15671319 0.13022175 1 0.320255 0 0.078628 0.267474 0 4.035205 0
95
+ C C61 1 0.00322424 0.15671489 0.36977785 1 0.320204 0 0.078625 0.267497 0 4.035176 0
96
+ C C62 1 0.00322198 0.34328660 0.63022215 1 0.32025 0 0.078639 0.26748 0 4.035289 0
97
+ C C63 1 0.99677597 0.34328575 0.86977785 1 0.320263 0 0.078628 0.267506 0 4.035141 0
98
+ C C64 1 0.00322198 0.84328640 0.86977785 1 0.320241 0 0.078674 0.26758 0 4.035178 0
99
+ C C65 1 0.99677597 0.84328640 0.63022175 1 0.320238 0 0.07865 0.26755 0 4.035234 0
100
+ C C66 1 0.99677823 0.65671128 0.36977745 1 0.320259 0 0.078701 0.267536 0 4.035297 0
101
+ C C67 1 0.00322198 0.65671128 0.13022255 1 0.320263 0 0.078713 0.267553 0 4.035301 0
102
+ C C68 1 0.12659913 0.26549856 0.12843136 1 -0.039103 0 -0.103502 -0.186193 0 3.97567 0
103
+ C C69 1 0.87339882 0.26549771 0.37156824 1 -0.039107 0 -0.103473 -0.186142 0 3.975628 0
104
+ C C70 1 0.87340108 0.23450208 0.62843136 1 -0.039087 0 -0.103502 -0.186184 0 3.975702 0
105
+ C C71 1 0.12659913 0.23450208 0.87156904 1 -0.039091 0 -0.103491 -0.18617 0 3.975683 0
106
+ C C72 1 0.87340108 0.73450273 0.87156904 1 -0.039091 0 -0.103481 -0.186176 0 3.975698 0
107
+ C C73 1 0.12659913 0.73450273 0.62843136 1 -0.039081 0 -0.103494 -0.186183 0 3.975668 0
108
+ C C74 1 0.12660139 0.76549835 0.37156904 1 -0.039107 0 -0.103532 -0.186281 0 3.975785 0
109
+ C C75 1 0.87339655 0.76549835 0.12843096 1 -0.039107 0 -0.103544 -0.186262 0 3.975777 0
110
+ C C76 1 0.39968626 0.21567217 0.04706409 1 0.04896 0 -0.018363 0.105459 0 3.981286 0
111
+ C C77 1 0.60031395 0.21567302 0.45293551 1 0.048748 0 -0.018369 0.105414 0 3.981309 0
112
+ C C78 1 0.60031395 0.28432847 0.54706409 1 0.048556 0 -0.018368 0.105436 0 3.981318 0
113
+ C C79 1 0.39968626 0.28432847 0.95293591 1 0.048565 0 -0.018369 0.105454 0 3.981314 0
114
+ C C80 1 0.60031395 0.78432826 0.95293591 1 0.048579 0 -0.018361 0.105446 0 3.981337 0
115
+ C C81 1 0.39968626 0.78432826 0.54706409 1 0.048944 0 -0.018359 0.105481 0 3.981284 0
116
+ C C82 1 0.39968853 0.71567282 0.45293591 1 0.048956 0 -0.018378 0.105396 0 3.981272 0
117
+ C C83 1 0.60031168 0.71567282 0.04706409 1 0.048866 0 -0.018367 0.105399 0 3.981275 0
118
+ C C84 1 0.07633126 0.07647548 0.09134250 1 -0.052674 0 -0.10537 -0.186973 0 3.984844 0
119
+ C C85 1 0.92367121 0.07647718 0.40865710 1 -0.052677 0 -0.105372 -0.187016 0 3.984825 0
120
+ C C86 1 0.92366895 0.42352517 0.59134250 1 -0.05268 0 -0.105351 -0.18692 0 3.984829 0
121
+ C C87 1 0.07633126 0.42352517 0.90865790 1 -0.052676 0 -0.105374 -0.186986 0 3.984824 0
122
+ C C88 1 0.92366895 0.92352496 0.90865790 1 -0.052688 0 -0.105388 -0.187036 0 3.984847 0
123
+ C C89 1 0.07633126 0.92352496 0.59134250 1 -0.052689 0 -0.105385 -0.18703 0 3.984835 0
124
+ C C90 1 0.07633579 0.57647612 0.40865790 1 -0.052668 0 -0.105364 -0.186952 0 3.984869 0
125
+ C C91 1 0.92366442 0.57647612 0.09134210 1 -0.052695 0 -0.105361 -0.186954 0 3.984848 0
126
+ C C92 1 0.59415075 0.24999990 0.00000000 1 -0.024013 0 -0.156922 -0.240365 0 3.968442 0
127
+ C C93 1 0.40584946 0.24999990 0.50000000 1 -0.02375 0 -0.156909 -0.240331 0 3.968441 0
128
+ C C94 1 0.40584946 0.74999969 0.00000000 1 -0.02393 0 -0.156929 -0.240372 0 3.968493 0
129
+ C C95 1 0.59415075 0.74999969 0.50000000 1 -0.024399 0 -0.156926 -0.240376 0 3.968475 0
130
+ C C96 1 0.27245768 0.10665341 0.05009629 1 -0.096623 0 -0.098011 -0.134505 0 4.013884 0
131
+ C C97 1 0.72754026 0.10665427 0.44990291 1 -0.096706 0 -0.097975 -0.134398 0 4.013778 0
132
+ C C98 1 0.72754026 0.39334553 0.55009629 1 -0.096613 0 -0.09801 -0.134523 0 4.013934 0
133
+ C C99 1 0.27245768 0.39334553 0.94990371 1 -0.096631 0 -0.098005 -0.134522 0 4.013959 0
134
+ C C100 1 0.72754253 0.89334532 0.94990371 1 -0.096632 0 -0.097993 -0.134464 0 4.01386 0
135
+ C C101 1 0.27245995 0.89334617 0.55009629 1 -0.096616 0 -0.098007 -0.134502 0 4.013933 0
136
+ C C102 1 0.27245768 0.60665321 0.44990331 1 -0.096622 0 -0.097989 -0.134457 0 4.013831 0
137
+ C C103 1 0.72754253 0.60665321 0.05009669 1 -0.096626 0 -0.097987 -0.134448 0 4.013815 0
138
+ C C104 1 0.32672416 0.29358968 0.08743527 1 -0.04651 0 -0.097044 -0.130617 0 4.00191 0
139
+ C C105 1 0.67327606 0.29359139 0.41256433 1 -0.046295 0 -0.097091 -0.130651 0 4.001838 0
140
+ C C106 1 0.67327606 0.20640926 0.58743527 1 -0.04654 0 -0.097039 -0.130577 0 4.001864 0
141
+ C C107 1 0.32672416 0.20640926 0.91256473 1 -0.046549 0 -0.097048 -0.130605 0 4.001881 0
142
+ C C108 1 0.67327606 0.70640905 0.91256433 1 -0.046539 0 -0.097072 -0.130624 0 4.001876 0
143
+ C C109 1 0.32672416 0.70640990 0.58743527 1 -0.046536 0 -0.097044 -0.130624 0 4.001857 0
144
+ C C110 1 0.32672416 0.79358862 0.41256393 1 -0.046519 0 -0.096981 -0.130439 0 4.001788 0
145
+ C C111 1 0.67327606 0.79358862 0.08743607 1 -0.046533 0 -0.097 -0.130487 0 4.001833 0
146
+ N N112 1 0.79310291 0.12828392 0.17209086 1 -1.193726 0 -0.62303 -0.565768 0 3.498804 0
147
+ N N113 1 0.20689956 0.12828477 0.32790834 1 -1.193715 0 -0.623011 -0.565837 0 3.498802 0
148
+ N N114 1 0.20689503 0.37171673 0.67209086 1 -1.193743 0 -0.62307 -0.56584 0 3.498957 0
149
+ N N115 1 0.79310291 0.37171673 0.82790914 1 -1.193735 0 -0.623006 -0.565815 0 3.498859 0
150
+ N N116 1 0.20689503 0.87171652 0.82790914 1 -1.193739 0 -0.623086 -0.565889 0 3.498911 0
151
+ N N117 1 0.79310518 0.87171652 0.67209086 1 -1.193733 0 -0.623056 -0.56588 0 3.498983 0
152
+ N N118 1 0.79310518 0.62828371 0.32790874 1 -1.193735 0 -0.623066 -0.565851 0 3.498826 0
153
+ N N119 1 0.20689503 0.62828371 0.17209126 1 -1.193739 0 -0.623056 -0.56588 0 3.498866 0
154
+ N N120 1 0.50000011 0.88397934 0.25000000 1 0.731418 0 0.090619 0.704977 0 4.426507 0
155
+ N N121 1 0.50000011 0.61602004 0.75000000 1 0.731425 0 0.090516 0.704822 0 4.426665 0
156
+ N N122 1 0.50000011 0.11602024 0.75000000 1 0.731407 0 0.090566 0.704931 0 4.426607 0
157
+ N N123 1 0.50000011 0.38398040 0.25000000 1 0.731505 0 0.090564 0.704918 0 4.426612 0
158
+ O O124 1 0.37852263 0.93739506 0.21129775 1 -0.561443 0 -0.207788 -0.472307 0 2.023187 0
159
+ O O125 1 0.62147758 0.93739591 0.28870225 1 -0.561453 0 -0.207806 -0.472311 0 2.023168 0
160
+ O O126 1 0.62147531 0.56260432 0.71129735 1 -0.561431 0 -0.207736 -0.472225 0 2.023166 0
161
+ O O127 1 0.37852490 0.56260517 0.78870225 1 -0.561468 0 -0.207764 -0.472247 0 2.023231 0
162
+ O O128 1 0.62147531 0.06260453 0.78870225 1 -0.561444 0 -0.20777 -0.472279 0 2.023212 0
163
+ O O129 1 0.37852263 0.06260453 0.71129775 1 -0.56145 0 -0.207771 -0.472289 0 2.023225 0
164
+ O O130 1 0.37852490 0.43739526 0.28870225 1 -0.561477 0 -0.20777 -0.472279 0 2.023228 0
165
+ O O131 1 0.62147531 0.43739526 0.21129775 1 -0.561499 0 -0.207773 -0.472285 0 2.023234 0
166
+ O O132 1 0.50000011 0.77575187 0.25000000 1 -0.497779 0 -0.190407 -0.475129 0 2.092398 0
167
+ O O133 1 0.50000011 0.72424751 0.75000000 1 -0.497762 0 -0.1904 -0.475085 0 2.092399 0
168
+ O O134 1 0.50000011 0.22424772 0.75000040 1 -0.497766 0 -0.190404 -0.475105 0 2.092377 0
169
+ O O135 1 0.50000011 0.27575208 0.25000000 1 -0.497768 0 -0.190401 -0.475099 0 2.092361 0
qmof_database/relaxed_structures/qmof-4d13400.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH14(C3N2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.65490138
5
+ _cell_length_b 9.02476962
6
+ _cell_length_c 10.30009761
7
+ _cell_angle_alpha 114.96058901
8
+ _cell_angle_beta 89.99996758
9
+ _cell_angle_gamma 90.00000105
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH14(C3N2)4
12
+ _chemical_formula_sum 'Ca2 H28 C24 N16'
13
+ _cell_volume 729.38104813
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ca Ca0 1 0.50000091 0.50000062 0.50000091 1 0 1.300205 0 1.33891 0 0 1.123066 0 1.704745 0 0 1.162206 0 1.676537 0 0 0.912319 1.09499 0 1.723549 0
49
+ Ca Ca1 1 0.00000001 0.49999938 0.00000012 1 0 1.300205 0 1.338898 0 0 1.123063 0 1.704731 0 0 1.162214 0 1.676518 0 0 0.912308 1.094979 0 1.723527 0
50
+ H H2 1 0.79140230 0.92006462 0.41597138 1 0 0.276011 0 0.944782 0 0 0.25902 0 1.006533 0 0 0.264994 0 1.004361 0 0 0.303164 0.254877 0 1.008563 0
51
+ H H3 1 0.29140133 0.07993531 0.08402948 1 0 0.276026 0 0.944808 0 0 0.259035 0 1.006557 0 0 0.265009 0 1.004385 0 0 0.30317 0.254885 0 1.008599 0
52
+ H H4 1 0.20859837 0.07993418 0.58402954 1 0 0.276003 0 0.944783 0 0 0.259023 0 1.006531 0 0 0.264997 0 1.004358 0 0 0.30317 0.254877 0 1.008563 0
53
+ H H5 1 0.70859818 0.92006592 0.91597039 1 0 0.27602 0 0.944786 0 0 0.259021 0 1.006539 0 0 0.264993 0 1.00437 0 0 0.303165 0.254873 0 1.008578 0
54
+ H H6 1 0.13877213 0.48362209 0.32665418 1 0 0.05785 0 0.978239 0 0 0.06567 0 1.049997 0 0 0.067503 0 1.048389 0 0 0.118834 0.063913 0 1.052122 0
55
+ H H7 1 0.63877326 0.51637788 0.17334676 1 0 0.057838 0 0.978275 0 0 0.06566 0 1.050028 0 0 0.067493 0 1.048421 0 0 0.118817 0.063903 0 1.052146 0
56
+ H H8 1 0.86122738 0.51637915 0.67334666 1 0 0.057857 0 0.978258 0 0 0.065676 0 1.050018 0 0 0.06751 0 1.04841 0 0 0.118825 0.063923 0 1.052145 0
57
+ H H9 1 0.36122741 0.48362213 0.82665363 1 0 0.057861 0 0.978238 0 0 0.065681 0 1.049995 0 0 0.067515 0 1.048387 0 0 0.118835 0.063925 0 1.052114 0
58
+ H H10 1 0.54509341 0.25134609 0.11526046 1 0 0.081794 0 0.986375 0 0 0.089355 0 1.054382 0 0 0.091574 0 1.053867 0 0 0.104163 0.087554 0 1.055133 0
59
+ H H11 1 0.04509571 0.74865390 0.38474054 1 0 0.081802 0 0.98634 0 0 0.089362 0 1.054344 0 0 0.091582 0 1.053828 0 0 0.104185 0.087554 0 1.055108 0
60
+ H H12 1 0.45490495 0.74865392 0.88474090 1 0 0.081795 0 0.98636 0 0 0.089358 0 1.054359 0 0 0.091575 0 1.053845 0 0 0.104179 0.087551 0 1.055121 0
61
+ H H13 1 0.95490611 0.25134611 0.61525986 1 0 0.081829 0 0.986357 0 0 0.089391 0 1.054356 0 0 0.091609 0 1.053841 0 0 0.104181 0.087583 0 1.055121 0
62
+ H H14 1 0.32432575 0.23469704 0.91371538 1 0 0.080955 0 0.997474 0 0 0.085257 0 1.071055 0 0 0.087621 0 1.070663 0 0 0.101619 0.083657 0 1.071677 0
63
+ H H15 1 0.82432578 0.76530425 0.58628493 1 0 0.080918 0 0.997513 0 0 0.085231 0 1.071088 0 0 0.087595 0 1.070696 0 0 0.101618 0.083631 0 1.071719 0
64
+ H H16 1 0.67567492 0.76530420 0.08628546 1 0 0.080898 0 0.997521 0 0 0.08521 0 1.0711 0 0 0.087573 0 1.070708 0 0 0.101604 0.08361 0 1.07172 0
65
+ H H17 1 0.17567489 0.23469698 0.41371591 1 0 0.08094 0 0.997497 0 0 0.085243 0 1.071079 0 0 0.087606 0 1.070687 0 0 0.101613 0.083643 0 1.071702 0
66
+ H H18 1 0.57167011 0.12987080 0.53090288 1 0 0.078546 0 0.958663 0 0 0.085444 0 1.029245 0 0 0.087881 0 1.026383 0 0 0.133695 0.083804 0 1.031175 0
67
+ H H19 1 0.07167005 0.87012811 0.96909766 1 0 0.078531 0 0.958698 0 0 0.085447 0 1.02926 0 0 0.087883 0 1.0264 0 0 0.13369 0.083802 0 1.031197 0
68
+ H H20 1 0.42832824 0.87012921 0.46909849 1 0 0.078521 0 0.958713 0 0 0.085436 0 1.029273 0 0 0.087873 0 1.026411 0 0 0.133689 0.083792 0 1.031208 0
69
+ H H21 1 0.92832946 0.12987190 0.03090177 1 0 0.078549 0 0.958689 0 0 0.085467 0 1.02925 0 0 0.087903 0 1.026389 0 0 0.133699 0.083825 0 1.031186 0
70
+ H H22 1 0.83466107 0.29527176 0.27453826 1 0 0.101058 0 0.965541 0 0 0.108666 0 1.028985 0 0 0.110836 0 1.02884 0 0 0.120743 0.10738 0 1.029612 0
71
+ H H23 1 0.33466117 0.70472938 0.22546205 1 0 0.101054 0 0.965587 0 0 0.108659 0 1.029032 0 0 0.11083 0 1.028887 0 0 0.120735 0.107367 0 1.029663 0
72
+ H H24 1 0.16533845 0.70472703 0.72546168 1 0 0.101082 0 0.96548 0 0 0.108691 0 1.028928 0 0 0.110861 0 1.028783 0 0 0.120759 0.107397 0 1.029559 0
73
+ H H25 1 0.66533835 0.29527308 0.77453827 1 0 0.101072 0 0.965497 0 0 0.10868 0 1.028946 0 0 0.11085 0 1.028801 0 0 0.120753 0.107388 0 1.029574 0
74
+ H H26 1 0.95661279 0.99722957 0.25166501 1 0 0.106385 0 0.971178 0 0 0.115315 0 1.03353 0 0 0.117983 0 1.032614 0 0 0.120814 0.113691 0 1.033703 0
75
+ H H27 1 0.45661286 0.00277031 0.24833575 1 0 0.106386 0 0.971224 0 0 0.115319 0 1.033562 0 0 0.117987 0 1.032645 0 0 0.120801 0.113693 0 1.033739 0
76
+ H H28 1 0.04338672 0.00277044 0.74833636 1 0 0.106381 0 0.971175 0 0 0.115314 0 1.033522 0 0 0.117983 0 1.032604 0 0 0.120815 0.113685 0 1.033704 0
77
+ H H29 1 0.54338781 0.99722970 0.75166367 1 0 0.106381 0 0.971199 0 0 0.115307 0 1.033549 0 0 0.117975 0 1.032633 0 0 0.120805 0.113682 0 1.033726 0
78
+ C C30 1 0.21989844 0.41738952 0.24105633 1 0 0.187855 0 3.813247 0 0 0.143999 0 4.082318 0 0 0.155524 0 4.097695 0 0 0.109067 0.135971 0 4.071613 0
79
+ C C31 1 0.71989951 0.58260920 0.25894314 1 0 0.187872 0 3.813295 0 0 0.144017 0 4.08236 0 0 0.155541 0 4.097739 0 0 0.109091 0.135989 0 4.071642 0
80
+ C C32 1 0.78009992 0.58260928 0.75894458 1 0 0.187802 0 3.813444 0 0 0.143947 0 4.082505 0 0 0.155471 0 4.097884 0 0 0.10906 0.135912 0 4.071809 0
81
+ C C33 1 0.28010115 0.41739080 0.74105628 1 0 0.187804 0 3.81327 0 0 0.14395 0 4.082338 0 0 0.155475 0 4.097714 0 0 0.109057 0.135923 0 4.071624 0
82
+ C C34 1 0.42759004 0.29799271 0.13068714 1 0 -0.050457 0 3.844135 0 0 -0.073594 0 4.101172 0 0 -0.071922 0 4.120072 0 0 -0.028373 -0.075028 0 4.089397 0
83
+ C C35 1 0.92759104 0.70200718 0.36931267 1 0 -0.050373 0 3.844053 0 0 -0.073504 0 4.101078 0 0 -0.071831 0 4.119979 0 0 -0.028346 -0.07493 0 4.089316 0
84
+ C C36 1 0.57240716 0.70200607 0.86931183 1 0 -0.050396 0 3.843933 0 0 -0.073533 0 4.100961 0 0 -0.071858 0 4.119862 0 0 -0.028345 -0.074963 0 4.089198 0
85
+ C C37 1 0.07240847 0.29799406 0.63068818 1 0 -0.050491 0 3.844073 0 0 -0.07363 0 4.101105 0 0 -0.071957 0 4.120006 0 0 -0.028374 -0.07506 0 4.089345 0
86
+ C C38 1 0.31679390 0.28786598 0.02974046 1 0 -0.061509 0 3.847945 0 0 -0.085569 0 4.105978 0 0 -0.084419 0 4.125758 0 0 -0.031315 -0.087049 0 4.095045 0
87
+ C C39 1 0.81679483 0.71213516 0.47025889 1 0 -0.061517 0 3.847949 0 0 -0.085588 0 4.105985 0 0 -0.08444 0 4.125767 0 0 -0.031349 -0.087076 0 4.09507 0
88
+ C C40 1 0.68320446 0.71213282 0.97026046 1 0 -0.061458 0 3.847781 0 0 -0.085526 0 4.105816 0 0 -0.084377 0 4.125598 0 0 -0.031311 -0.086999 0 4.094869 0
89
+ C C41 1 0.18320584 0.28786607 0.52974001 1 0 -0.061494 0 3.847869 0 0 -0.085548 0 4.105903 0 0 -0.084398 0 4.125682 0 0 -0.031308 -0.087028 0 4.094972 0
90
+ C C42 1 0.65865438 0.13587528 0.45753418 1 0 0.185663 0 3.734447 0 0 0.131362 0 4.008838 0 0 0.144029 0 4.020714 0 0 0.138977 0.123158 0 4.000451 0
91
+ C C43 1 0.15865345 0.86412589 0.04246526 1 0 0.185714 0 3.734433 0 0 0.131396 0 4.008809 0 0 0.144062 0 4.020683 0 0 0.138988 0.123188 0 4.000424 0
92
+ C C44 1 0.34134745 0.86412594 0.54246472 1 0 0.185713 0 3.734395 0 0 0.131415 0 4.008779 0 0 0.144082 0 4.020654 0 0 0.138993 0.123207 0 4.000396 0
93
+ C C45 1 0.84134606 0.13587534 0.95753462 1 0 0.185679 0 3.734586 0 0 0.131348 0 4.008964 0 0 0.144014 0 4.020839 0 0 0.138973 0.123138 0 4.000584 0
94
+ C C46 1 0.79731458 0.21582804 0.32347312 1 0 -0.011767 0 3.755606 0 0 -0.040368 0 4.019286 0 0 -0.039637 0 4.039887 0 0 -0.000343 -0.041588 0 4.006598 0
95
+ C C47 1 0.29731587 0.78416944 0.17652684 1 0 -0.011778 0 3.755607 0 0 -0.04038 0 4.01929 0 0 -0.039646 0 4.039883 0 0 -0.000364 -0.041607 0 4.006609 0
96
+ C C48 1 0.20268493 0.78417319 0.67652675 1 0 -0.011764 0 3.755573 0 0 -0.040364 0 4.019254 0 0 -0.039632 0 4.039856 0 0 -0.000346 -0.041578 0 4.006564 0
97
+ C C49 1 0.70268595 0.21582813 0.82347363 1 0 -0.011776 0 3.755623 0 0 -0.040384 0 4.019313 0 0 -0.039652 0 4.039913 0 0 -0.000357 -0.041603 0 4.006623 0
98
+ C C50 1 0.85934764 0.06981563 0.31110692 1 0 -0.018188 0 3.693108 0 0 -0.052717 0 3.951624 0 0 -0.051046 0 3.970054 0 0 0.000968 -0.053415 0 3.93868 0
99
+ C C51 1 0.35935124 0.93018428 0.18889390 1 0 -0.018171 0 3.693059 0 0 -0.052697 0 3.951565 0 0 -0.051025 0 3.969992 0 0 0.00102 -0.053392 0 3.938621 0
100
+ C C52 1 0.14065187 0.93018194 0.68889258 1 0 -0.018188 0 3.693144 0 0 -0.052703 0 3.951672 0 0 -0.051031 0 3.970099 0 0 0.000965 -0.053395 0 3.938726 0
101
+ C C53 1 0.64065059 0.06981573 0.81110649 1 0 -0.018179 0 3.69308 0 0 -0.052703 0 3.951576 0 0 -0.051031 0 3.970004 0 0 0.000964 -0.053397 0 3.938628 0
102
+ N N54 1 0.36531430 0.38103092 0.26589221 1 0 -0.479338 0 3.153559 0 0 -0.409545 0 3.423358 0 0 -0.427819 0 3.440833 0 0 -0.432484 -0.396653 0 3.410545 0
103
+ N N55 1 0.86531424 0.61896898 0.23410763 1 0 -0.479376 0 3.153565 0 0 -0.409583 0 3.423364 0 0 -0.427859 0 3.44084 0 0 -0.432492 -0.396688 0 3.410544 0
104
+ N N56 1 0.63468406 0.61896787 0.73410773 1 0 -0.479337 0 3.153565 0 0 -0.409544 0 3.423369 0 0 -0.42782 0 3.440846 0 0 -0.432495 -0.396655 0 3.410566 0
105
+ N N57 1 0.13468528 0.38103103 0.76589179 1 0 -0.479289 0 3.153547 0 0 -0.409504 0 3.423369 0 0 -0.42778 0 3.440846 0 0 -0.43247 -0.396608 0 3.410551 0
106
+ N N58 1 0.18367046 0.36483854 0.10075068 1 0 -0.487043 0 3.151615 0 0 -0.415569 0 3.4187 0 0 -0.43411 0 3.436611 0 0 -0.43484 -0.402219 0 3.406778 0
107
+ N N59 1 0.68367028 0.63516263 0.39924874 1 0 -0.487062 0 3.151557 0 0 -0.415592 0 3.418648 0 0 -0.434133 0 3.436561 0 0 -0.434852 -0.402239 0 3.406725 0
108
+ N N60 1 0.81632905 0.63516269 0.89924919 1 0 -0.487057 0 3.151706 0 0 -0.415587 0 3.418794 0 0 -0.434128 0 3.436706 0 0 -0.434834 -0.402229 0 3.406863 0
109
+ N N61 1 0.31632923 0.36483860 0.60075016 1 0 -0.487056 0 3.151614 0 0 -0.415587 0 3.418709 0 0 -0.434125 0 3.436617 0 0 -0.434858 -0.402235 0 3.406784 0
110
+ N N62 1 0.67157193 0.25572192 0.41481883 1 0 -0.419415 0 3.142351 0 0 -0.356881 0 3.417568 0 0 -0.373333 0 3.434664 0 0 -0.399243 -0.344827 0 3.405347 0
111
+ N N63 1 0.17157097 0.74427804 0.08518209 1 0 -0.419426 0 3.142313 0 0 -0.356894 0 3.417543 0 0 -0.373348 0 3.434639 0 0 -0.399249 -0.344832 0 3.405308 0
112
+ N N64 1 0.32842874 0.74427688 0.58518209 1 0 -0.419469 0 3.142327 0 0 -0.356937 0 3.417553 0 0 -0.37339 0 3.434648 0 0 -0.399264 -0.344879 0 3.405325 0
113
+ N N65 1 0.82842970 0.25572197 0.91481927 1 0 -0.419401 0 3.142426 0 0 -0.356865 0 3.417647 0 0 -0.37332 0 3.434743 0 0 -0.399246 -0.344808 0 3.405419 0
114
+ N N66 1 0.76958345 0.02125400 0.39655982 1 0 -0.278501 0 3.50522 0 0 -0.211378 0 3.732696 0 0 -0.226761 0 3.750116 0 0 -0.381604 -0.200711 0 3.72062 0
115
+ N N67 1 0.26958364 0.97874593 0.10343911 1 0 -0.278548 0 3.505241 0 0 -0.211422 0 3.732717 0 0 -0.226807 0 3.750136 0 0 -0.381635 -0.200759 0 3.72065 0
116
+ N N68 1 0.23041607 0.97874601 0.60344058 1 0 -0.278488 0 3.505202 0 0 -0.211408 0 3.732717 0 0 -0.226793 0 3.750136 0 0 -0.38161 -0.200741 0 3.720639 0
117
+ N N69 1 0.73041819 0.02125409 0.89656129 1 0 -0.278548 0 3.505297 0 0 -0.211398 0 3.732753 0 0 -0.226781 0 3.750172 0 0 -0.381585 -0.200726 0 3.720678 0
qmof_database/relaxed_structures/qmof-4dc7542.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C5N8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.02860256
5
+ _cell_length_b 6.86370553
6
+ _cell_length_c 10.93683809
7
+ _cell_angle_alpha 91.55909750
8
+ _cell_angle_beta 87.91612917
9
+ _cell_angle_gamma 68.85296656
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C5N8
12
+ _chemical_formula_sum 'Zn2 H12 C10 N16'
13
+ _cell_volume 421.40062400
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 0.27788210 0.94079855 0.44726025 1 0 0.969234 0 1.978881 0 0 0.797847 0 2.447403 0 0 0.835673 0 2.407104 0 0 0.720902 0.77176 0 2.474896 0
49
+ Zn Zn1 1 0.72211810 0.05920326 0.55273821 1 0 0.969215 0 1.978888 0 0 0.797826 0 2.447405 0 0 0.835649 0 2.407109 0 0 0.720906 0.77174 0 2.474908 0
50
+ H H2 1 0.76319178 0.79882709 0.32547454 1 0 0.059151 0 0.973939 0 0 0.061898 0 1.052092 0 0 0.063676 0 1.049576 0 0 0.122156 0.060482 0 1.053934 0
51
+ H H3 1 0.23680447 0.20118405 0.67452224 1 0 0.059095 0 0.973951 0 0 0.061832 0 1.052112 0 0 0.063606 0 1.049601 0 0 0.122149 0.060417 0 1.053957 0
52
+ H H4 1 0.29281081 0.74452325 0.98424199 1 0 0.126436 0 0.963767 0 0 0.132389 0 1.027972 0 0 0.136005 0 1.027178 0 0 0.110833 0.130018 0 1.028323 0
53
+ H H5 1 0.70719861 0.25546457 0.01575800 1 0 0.126475 0 0.963736 0 0 0.132432 0 1.027933 0 0 0.136048 0 1.027138 0 0 0.110844 0.130061 0 1.02828 0
54
+ H H6 1 0.11295861 0.82013835 0.19905611 1 0 0.07948 0 0.972407 0 0 0.080771 0 1.050554 0 0 0.083623 0 1.046977 0 0 0.118621 0.078798 0 1.052963 0
55
+ H H7 1 0.88704387 0.17985408 0.80094225 1 0 0.079458 0 0.972436 0 0 0.080747 0 1.050603 0 0 0.083594 0 1.047027 0 0 0.118626 0.078778 0 1.053015 0
56
+ H H8 1 0.63079850 0.73829973 0.84459401 1 0 0.1259 0 0.959555 0 0 0.141485 0 1.026124 0 0 0.142988 0 1.026549 0 0 0.09108 0.140439 0 1.02583 0
57
+ H H9 1 0.36920171 0.26170214 0.15540628 1 0 0.125901 0 0.959551 0 0 0.141494 0 1.026109 0 0 0.142996 0 1.026536 0 0 0.091079 0.140445 0 1.025812 0
58
+ H H10 1 0.86814621 0.53026207 0.90339139 1 0 0.134024 0 0.966967 0 0 0.151836 0 1.034218 0 0 0.153258 0 1.034573 0 0 0.100307 0.150769 0 1.034167 0
59
+ H H11 1 0.13185529 0.46973656 0.09660519 1 0 0.134036 0 0.966976 0 0 0.151841 0 1.034229 0 0 0.153264 0 1.034583 0 0 0.100305 0.150774 0 1.034174 0
60
+ H H12 1 0.88141659 0.78141163 0.90877856 1 0 0.120518 0 0.966556 0 0 0.137218 0 1.0335 0 0 0.13876 0 1.033276 0 0 0.092401 0.136159 0 1.033549 0
61
+ H H13 1 0.11858362 0.21859024 0.09122174 1 0 0.120528 0 0.96658 0 0 0.137238 0 1.033508 0 0 0.138779 0 1.033285 0 0 0.092407 0.136179 0 1.033557 0
62
+ C C14 1 0.65736399 0.79135944 0.24788687 1 0 0.305908 0 3.715687 0 0 0.250949 0 3.99507 0 0 0.266186 0 4.007497 0 0 0.177372 0.241048 0 3.986417 0
63
+ C C15 1 0.34263489 0.20864547 0.75211073 1 0 0.306013 0 3.715667 0 0 0.251062 0 3.995059 0 0 0.2663 0 4.007483 0 0 0.177365 0.241162 0 3.986409 0
64
+ C C16 1 0.63581777 0.73897596 0.04110359 1 0 0.371949 0 3.688681 0 0 0.376358 0 3.933223 0 0 0.389628 0 3.949738 0 0 0.14624 0.367632 0 3.921907 0
65
+ C C17 1 0.36418244 0.26102590 0.95889671 1 0 0.372047 0 3.688737 0 0 0.376448 0 3.933296 0 0 0.389717 0 3.949812 0 0 0.14628 0.367727 0 3.921978 0
66
+ C C18 1 0.39775258 0.75819810 0.06075499 1 0 -0.219384 0 3.643562 0 0 -0.228644 0 3.882035 0 0 -0.242202 0 3.904049 0 0 -0.079176 -0.22005 0 3.867311 0
67
+ C C19 1 0.60224893 0.24179285 0.93924705 1 0 -0.219485 0 3.643673 0 0 -0.228738 0 3.882118 0 0 -0.242297 0 3.904136 0 0 -0.079226 -0.220137 0 3.867388 0
68
+ C C20 1 0.29818825 0.80132880 0.17917421 1 0 0.190203 0 3.677005 0 0 0.151727 0 3.933711 0 0 0.163186 0 3.94927 0 0 0.066233 0.144283 0 3.923081 0
69
+ C C21 1 0.70181261 0.19867150 0.82082606 1 0 0.190236 0 3.677032 0 0 0.151758 0 3.933739 0 0 0.163219 0 3.949298 0 0 0.06625 0.144307 0 3.92312 0
70
+ C C22 1 0.75803102 0.69756526 0.91727714 1 0 -0.396054 0 3.691968 0 0 -0.476422 0 3.926072 0 0 -0.481013 0 3.933588 0 0 -0.247227 -0.473175 0 3.921047 0
71
+ C C23 1 0.24196985 0.30243504 0.08272313 1 0 -0.396098 0 3.691988 0 0 -0.476463 0 3.926098 0 0 -0.481056 0 3.933614 0 0 -0.24724 -0.473221 0 3.921066 0
72
+ N N24 1 0.08255710 0.91260571 0.60216966 1 0 -0.620017 0 2.899908 0 0 -0.568 0 3.238755 0 0 -0.594689 0 3.242313 0 0 -0.323931 -0.549837 0 3.236107 0
73
+ N N25 1 0.91744276 0.08739299 0.39782972 1 0 -0.619998 0 2.899876 0 0 -0.567973 0 3.238758 0 0 -0.594662 0 3.242318 0 0 -0.323922 -0.549808 0 3.236101 0
74
+ N N26 1 0.16806008 0.80526463 0.68679670 1 0 0.414455 0 4.185554 0 0 0.443465 0 4.467455 0 0 0.458554 0 4.496644 0 0 0.095652 0.433272 0 4.447879 0
75
+ N N27 1 0.83194079 0.19473570 0.31320449 1 0 0.414521 0 4.185511 0 0 0.443501 0 4.46745 0 0 0.458589 0 4.496641 0 0 0.095656 0.433308 0 4.44787 0
76
+ N N28 1 0.25194147 0.70422196 0.76847405 1 0 -0.334774 0 2.411687 0 0 -0.333322 0 2.637647 0 0 -0.337801 0 2.64909 0 0 -0.157519 -0.330203 0 2.63011 0
77
+ N N29 1 0.74805974 0.29578150 0.23152714 1 0 -0.334822 0 2.411678 0 0 -0.333367 0 2.637664 0 0 -0.337844 0 2.649107 0 0 -0.157517 -0.33025 0 2.630126 0
78
+ N N30 1 0.38710769 0.19672848 0.46268035 1 0 -0.630179 0 2.867165 0 0 -0.581796 0 3.199815 0 0 -0.607064 0 3.203382 0 0 -0.328383 -0.564252 0 3.196924 0
79
+ N N31 1 0.61288325 0.80327954 0.53731838 1 0 -0.630333 0 2.866822 0 0 -0.581949 0 3.199511 0 0 -0.607225 0 3.203077 0 0 -0.328425 -0.564397 0 3.196617 0
80
+ N N32 1 0.28557571 0.37456398 0.43333833 1 0 0.426326 0 4.182786 0 0 0.456761 0 4.464188 0 0 0.472113 0 4.49296 0 0 0.098397 0.446404 0 4.444603 0
81
+ N N33 1 0.71442381 0.62543161 0.56666195 1 0 0.426365 0 4.182819 0 0 0.456788 0 4.464219 0 0 0.472139 0 4.492984 0 0 0.098434 0.446433 0 4.444635 0
82
+ N N34 1 0.18926351 0.54532803 0.40498083 1 0 -0.347385 0 2.420883 0 0 -0.346767 0 2.658198 0 0 -0.351837 0 2.668052 0 0 -0.168522 -0.343341 0 2.652055 0
83
+ N N35 1 0.81072778 0.45468313 0.59501791 1 0 -0.347267 0 2.421342 0 0 -0.34662 0 2.658601 0 0 -0.351677 0 2.668444 0 0 -0.168468 -0.343197 0 2.652463 0
84
+ N N36 1 0.42691742 0.82137989 0.27369711 1 0 -0.38377 0 3.290856 0 0 -0.29948 0 3.56719 0 0 -0.323081 0 3.583481 0 0 -0.32811 -0.283948 0 3.556271 0
85
+ N N37 1 0.57308409 0.17861882 0.72630222 1 0 -0.383774 0 3.290768 0 0 -0.299492 0 3.56711 0 0 -0.323093 0 3.5834 0 0 -0.328093 -0.283953 0 3.556195 0
86
+ N N38 1 0.76491868 0.75453882 0.13692783 1 0 -0.392032 0 3.005244 0 0 -0.348283 0 3.267898 0 0 -0.36597 0 3.28095 0 0 -0.307371 -0.33628 0 3.258513 0
87
+ N N39 1 0.23508383 0.24546144 0.86307056 1 0 -0.392102 0 3.005299 0 0 -0.348353 0 3.267961 0 0 -0.36604 0 3.281012 0 0 -0.307363 -0.336344 0 3.258568 0
qmof_database/relaxed_structures/qmof-533823c.cif ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH12C24N6(ClO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.78405932
5
+ _cell_length_b 11.78421708
6
+ _cell_length_c 12.68869959
7
+ _cell_angle_alpha 103.64763554
8
+ _cell_angle_beta 103.64705151
9
+ _cell_angle_gamma 104.15168425
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH12C24N6(ClO3)2
12
+ _chemical_formula_sum 'Cu2 H24 C48 N12 Cl4 O12'
13
+ _cell_volume 1577.64278246
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 0.43731526 0.56268317 0.75000371 1 0.679982 0.638517 1.966047 0.464 0.650747 0.751248 2.383505 0.597 0.741939 0.827315 2.320653 0.695 0.58883 0.598939 0.701601 2.426889 0.539
45
+ Cu Cu1 1 0.56268191 0.43732018 0.24999935 1 0.680051 0.638521 1.965802 0.464 0.650724 0.751218 2.383278 0.597 0.742043 0.827331 2.320446 0.695 0.588816 0.598952 0.701586 2.426658 0.539
46
+ H H2 1 0.71082828 0.17670088 0.95775659 1 0.152433 0.000221 0.914751 0.0 0.163873 0.000215 0.970028 0.0 0.167996 0.000158 0.96742 0.0 0.120025 0.160982 0.000267 0.97188 0.0
47
+ H H3 1 0.82329810 0.28915973 0.54223303 1 0.152424 0.000225 0.914758 0.0 0.163919 0.000216 0.969993 0.0 0.168045 0.000158 0.967378 0.0 0.12002 0.161028 0.000267 0.971846 0.0
48
+ H H4 1 0.28918041 0.82331435 0.04223809 1 0.152324 0.000223 0.914719 0.0 0.163813 0.000216 0.969967 0.0 0.167934 0.000158 0.967365 0.0 0.120034 0.160924 0.000267 0.971815 0.0
49
+ H H5 1 0.17669881 0.71083443 0.45777037 1 0.152335 0.000223 0.914737 0.0 0.1638 0.000216 0.970007 0.0 0.167923 0.000158 0.967399 0.0 0.12 0.16091 0.000267 0.97186 0.0
50
+ H H6 1 0.62793346 0.79357394 0.93626110 1 0.12833 0.000432 0.973899 0.002 0.132192 0.000609 1.041472 0.002 0.137018 0.000365 1.036389 0.001 0.109417 0.128761 0.000843 1.045157 0.002
51
+ H H7 1 0.20642036 0.37206989 0.56374752 1 0.128398 0.00043 0.973953 0.002 0.132316 0.000608 1.04146 0.002 0.13714 0.000364 1.036377 0.001 0.109452 0.128884 0.000843 1.045145 0.002
52
+ H H8 1 0.37207131 0.20642301 0.06374458 1 0.128291 0.000429 0.973856 0.002 0.132197 0.000609 1.041402 0.002 0.137025 0.000364 1.036314 0.001 0.109404 0.128766 0.000843 1.045085 0.002
53
+ H H9 1 0.79357702 0.62792878 0.43624592 1 0.128391 0.000429 0.97411 0.002 0.132294 0.000608 1.041644 0.002 0.13712 0.000364 1.036559 0.001 0.109462 0.128865 0.000843 1.045325 0.002
54
+ H H10 1 0.56890645 0.63978457 0.58894408 1 0.119617 0.000462 0.981668 0.001 0.123087 0.0007 1.054022 0.001 0.126488 0.000451 1.050792 0.001 0.108318 0.120512 0.000925 1.056615 0.001
55
+ H H11 1 0.36020889 0.43109939 0.91106276 1 0.119675 0.000463 0.981611 0.001 0.12316 0.0007 1.05396 0.001 0.126562 0.000452 1.050728 0.001 0.108355 0.120586 0.000926 1.056554 0.001
56
+ H H12 1 0.43109693 0.36019679 0.41106348 1 0.119575 0.00046 0.981753 0.001 0.123083 0.0007 1.054058 0.001 0.12649 0.000451 1.050822 0.001 0.108319 0.120506 0.000925 1.056656 0.001
57
+ H H13 1 0.63980277 0.56890854 0.08893650 1 0.119551 0.000464 0.981816 0.001 0.123105 0.0007 1.054092 0.001 0.126506 0.000452 1.050859 0.001 0.108317 0.120496 0.000926 1.056731 0.001
58
+ H H14 1 0.57519901 0.97358180 0.57686204 1 0.145613 -5e-06 0.93903 0.0 0.153879 -6e-06 1.000268 0.0 0.157727 -2e-06 0.998194 0.0 0.116616 0.151056 3e-06 1.002013 0.0
59
+ H H15 1 0.02641652 0.42479420 0.92313797 1 0.145495 -7e-06 0.939042 0.0 0.15379 -5e-06 1.000271 0.0 0.157641 -3e-06 0.998196 0.0 0.11659 0.150968 3e-06 1.002015 0.0
60
+ H H16 1 0.42479322 0.02641418 0.42313917 1 0.145484 -4e-06 0.938977 0.0 0.153772 -6e-06 1.000214 0.0 0.157622 -2e-06 0.998139 0.0 0.116575 0.15095 3e-06 1.001955 0.0
61
+ H H17 1 0.97359570 0.57521556 0.07686023 1 0.14555 -5e-06 0.938987 0.0 0.153872 -6e-06 1.000178 0.0 0.15772 -3e-06 0.998107 0.0 0.11662 0.151049 3e-06 1.001919 0.0
62
+ H H18 1 0.46502369 0.34430773 0.57849931 1 0.112592 -0.000248 0.961267 0.0 0.112966 -0.000103 1.039917 0.0 0.11718 -0.000145 1.036351 0.0 0.114573 0.109979 -5.1e-05 1.042624 0.0
63
+ H H19 1 0.65568533 0.53496847 0.92148447 1 0.112456 -0.000244 0.96156 0.0 0.112957 -0.000103 1.040095 0.0 0.117178 -0.000144 1.036533 0.0 0.114581 0.109976 -5.1e-05 1.042803 0.0
64
+ H H20 1 0.53496123 0.65569558 0.42150111 1 0.11252 -0.000247 0.961406 0.0 0.112992 -0.000104 1.039933 0.0 0.117209 -0.000145 1.03636 0.0 0.114575 0.110005 -5.1e-05 1.042639 0.0
65
+ H H21 1 0.34431169 0.46503750 0.07850336 1 0.112492 -0.000244 0.961436 0.0 0.112972 -0.000104 1.039972 0.0 0.117189 -0.000144 1.036397 0.0 0.114573 0.109982 -5.1e-05 1.04268 0.0
66
+ H H22 1 0.93459778 0.96771822 0.55910568 1 0.147121 -8e-06 0.94428 0.0 0.153135 2e-05 1.00903 0.0 0.157613 1.1e-05 1.005891 0.0 0.115416 0.149884 1.1e-05 1.011567 0.0
67
+ H H23 1 0.03227953 0.06540516 0.94089731 1 0.147179 -9e-06 0.944268 0.0 0.153196 2e-05 1.009002 0.0 0.157675 1.1e-05 1.005859 0.0 0.115446 0.149945 1.1e-05 1.011539 0.0
68
+ H H24 1 0.06539830 0.03227876 0.44090446 1 0.14719 -9e-06 0.944192 0.0 0.153255 2e-05 1.008885 0.0 0.157734 1e-05 1.005739 0.0 0.115445 0.150002 1.1e-05 1.011426 0.0
69
+ H H25 1 0.96772713 0.93460363 0.05909714 1 0.147206 -5e-06 0.944148 0.0 0.153266 2e-05 1.008846 0.0 0.157746 1.1e-05 1.005701 0.0 0.115472 0.150015 1.1e-05 1.011384 0.0
70
+ C C26 1 0.80386180 0.19679071 0.95161211 1 -0.259954 3.8e-05 3.688302 0.0 -0.301403 3.7e-05 3.943988 0.0 -0.30808 2.2e-05 3.960819 0.0 -0.096143 -0.296766 0.000222 3.932478 0.0
71
+ C C27 1 0.80320653 0.19613184 0.54838343 1 -0.259958 1.2e-05 3.687959 0.0 -0.301459 3.7e-05 3.943697 0.0 -0.308137 2.9e-05 3.960527 0.0 -0.096177 -0.296819 0.000222 3.932188 0.0
72
+ C C28 1 0.19614221 0.80320976 0.04837525 1 -0.259752 -6e-06 3.688361 0.0 -0.301267 3.7e-05 3.944136 0.0 -0.307942 2.3e-05 3.960968 0.0 -0.096116 -0.296631 0.000222 3.93263 0.0
73
+ C C29 1 0.19679507 0.80386882 0.45162710 1 -0.259827 -3e-06 3.688321 0.0 -0.301303 2.9e-05 3.944053 0.0 -0.307977 2.9e-05 3.960884 0.0 -0.096132 -0.296663 0.000221 3.932539 0.0
74
+ C C30 1 0.86647315 0.11107942 0.95187094 1 0.310644 0.000269 3.781491 0.0 0.304771 0.00022 4.04844 0.0 0.314977 0.00013 4.065165 0.0 0.087182 0.297782 0.000306 4.037193 0.0
75
+ C C31 1 0.88892513 0.13352062 0.54813005 1 0.310751 0.00029 3.781337 0.0 0.304826 0.000221 4.048397 0.0 0.315026 0.000124 4.065128 0.0 0.087248 0.297837 0.000306 4.037154 0.0
76
+ C C32 1 0.13353001 0.88892382 0.04811919 1 0.31057 0.000308 3.781435 0.0 0.304661 0.000216 4.048461 0.0 0.314858 0.00013 4.0652 0.0 0.087159 0.297675 0.000306 4.03721 0.0
77
+ C C33 1 0.11107648 0.86648006 0.45188206 1 0.310522 0.000308 3.781439 0.0 0.304672 0.000219 4.048435 0.0 0.314872 0.000125 4.065169 0.0 0.087155 0.297688 0.000306 4.037184 0.0
78
+ C C34 1 0.74172913 0.90483834 0.85953565 1 0.423913 0.006967 3.803317 0.008 0.398926 0.003513 4.078873 0.004 0.415206 0.003082 4.086603 0.004 0.22596 0.387496 0.0039 4.073907 0.005
79
+ C C35 1 0.09516012 0.25826285 0.64047141 1 0.424038 0.006966 3.803482 0.008 0.399144 0.003513 4.078892 0.004 0.415424 0.003078 4.086622 0.004 0.226038 0.387701 0.003901 4.073944 0.005
80
+ C C36 1 0.25827154 0.09515949 0.14046619 1 0.423843 0.006953 3.803773 0.008 0.398905 0.00351 4.079235 0.004 0.415182 0.003084 4.086964 0.004 0.226031 0.387475 0.003899 4.07427 0.005
81
+ C C37 1 0.90484660 0.74174601 0.35952936 1 0.423866 0.00696 3.803463 0.008 0.39892 0.003515 4.07897 0.004 0.415218 0.003084 4.086672 0.004 0.225886 0.387478 0.003903 4.074021 0.005
82
+ C C38 1 0.65329776 0.80142948 0.86056747 1 -0.044511 -0.010874 3.631819 -0.008 -0.086078 -0.00267 3.893552 -0.002 -0.083226 -0.004589 3.908861 -0.003 0.031516 -0.088128 -0.001169 3.884499 -0.001
83
+ C C39 1 0.19857005 0.34670481 0.63943333 1 -0.044593 -0.010871 3.631715 -0.008 -0.086278 -0.002658 3.893469 -0.002 -0.083424 -0.004598 3.908776 -0.003 0.031486 -0.088324 -0.001171 3.884421 -0.001
84
+ C C40 1 0.34670846 0.19856655 0.13943753 1 -0.044484 -0.010849 3.631757 -0.008 -0.086155 -0.002671 3.893533 -0.002 -0.083293 -0.004592 3.908842 -0.003 0.031501 -0.088203 -0.001171 3.88448 -0.001
85
+ C C41 1 0.80142419 0.65329207 0.36056535 1 -0.044473 -0.01086 3.63139 -0.008 -0.08617 -0.002671 3.89325 -0.002 -0.083316 -0.004599 3.908559 -0.003 0.031578 -0.088215 -0.001173 3.884199 -0.001
86
+ C C42 1 0.61897748 0.71642403 0.66656411 1 -0.044258 -0.007395 3.633917 -0.005 -0.08564 -0.001296 3.894242 -0.001 -0.083391 -0.003399 3.911097 -0.002 0.029605 -0.087383 0.000144 3.884244 0.0
87
+ C C43 1 0.28357430 0.38102673 0.83344279 1 -0.044349 -0.007385 3.633849 -0.005 -0.085745 -0.001296 3.894189 -0.001 -0.083495 -0.003399 3.911048 -0.002 0.029572 -0.08749 0.000144 3.884187 0.0
88
+ C C44 1 0.38102790 0.28356374 0.33344131 1 -0.044274 -0.007361 3.634085 -0.005 -0.085723 -0.001299 3.894515 -0.001 -0.083472 -0.00341 3.911378 -0.002 0.029564 -0.087467 0.000143 3.884516 0.0
89
+ C C45 1 0.71642165 0.61896735 0.16655093 1 -0.044145 -0.007373 3.633854 -0.005 -0.085582 -0.001299 3.894171 -0.001 -0.083329 -0.003408 3.911036 -0.002 0.029629 -0.087302 0.000141 3.884189 0.0
90
+ C C46 1 0.70356113 0.82461388 0.66974787 1 0.421795 0.006825 3.795511 0.007 0.399352 0.003376 4.066919 0.004 0.415068 0.003046 4.074977 0.004 0.224719 0.388196 0.003683 4.061845 0.004
91
+ C C47 1 0.17538106 0.29643742 0.83025881 1 0.421652 0.006819 3.795455 0.007 0.399114 0.003373 4.066931 0.004 0.414818 0.00305 4.075001 0.004 0.224536 0.387966 0.003685 4.061846 0.004
92
+ C C48 1 0.29644331 0.17537935 0.33025222 1 0.421726 0.006807 3.795319 0.007 0.399258 0.003374 4.066761 0.004 0.414958 0.003055 4.074832 0.004 0.22464 0.388114 0.003683 4.061675 0.004
93
+ C C49 1 0.82463006 0.70356871 0.16974547 1 0.42176 0.006815 3.79504 0.007 0.399226 0.00338 4.066565 0.004 0.414928 0.003056 4.074636 0.004 0.224661 0.388081 0.003688 4.06147 0.004
94
+ C C50 1 0.75128294 0.95819884 0.56464124 1 0.317964 0.000144 3.777402 0.0 0.311489 0.000184 4.044692 0.0 0.321752 9.8e-05 4.061272 0.0 0.089132 0.304304 0.000261 4.03349 0.0
95
+ C C51 1 0.04180010 0.24871733 0.93536796 1 0.317981 0.00012 3.777223 0.0 0.311311 0.00018 4.044727 0.0 0.321559 0.000103 4.061326 0.0 0.089075 0.304127 0.000261 4.033524 0.0
96
+ C C52 1 0.24871313 0.04179814 0.43536810 1 0.31791 0.00016 3.777434 0.0 0.311405 0.000177 4.04474 0.0 0.321651 0.000104 4.06134 0.0 0.089077 0.304225 0.000261 4.033533 0.0
97
+ C C53 1 0.95820746 0.75129425 0.06463043 1 0.317871 0.000163 3.777143 0.0 0.311347 0.000181 4.044484 0.0 0.321595 0.000106 4.06108 0.0 0.089088 0.304164 0.000262 4.033283 0.0
98
+ C C54 1 0.66290969 0.01799503 0.56728012 1 -0.272754 4.1e-05 3.701704 0.0 -0.316386 -1.3e-05 3.966943 0.0 -0.323026 -1.4e-05 3.983787 0.0 -0.104287 -0.311815 0.0001 3.955915 0.0
99
+ C C55 1 0.98200443 0.33708910 0.93272072 1 -0.272571 6.2e-05 3.701464 0.0 -0.316209 -1.2e-05 3.966794 0.0 -0.322849 -1.7e-05 3.983647 0.0 -0.104247 -0.311643 0.0001 3.955771 0.0
100
+ C C56 1 0.33708343 0.98200097 0.43272365 1 -0.272581 2.4e-05 3.701403 0.0 -0.316217 -2.2e-05 3.966656 0.0 -0.322857 -1.4e-05 3.983506 0.0 -0.104232 -0.311644 0.0001 3.955623 0.0
101
+ C C57 1 0.01800602 0.66292063 0.06727473 1 -0.272575 2.3e-05 3.701096 0.0 -0.316247 -2e-05 3.966357 0.0 -0.322888 -2e-05 3.983206 0.0 -0.104286 -0.311678 0.0001 3.955335 0.0
102
+ C C58 1 0.69089279 0.13632213 0.55900323 1 0.317595 -0.000101 3.790091 0.0 0.310994 -6.3e-05 4.057179 0.0 0.321368 -7.6e-05 4.073441 0.0 0.089282 0.303812 -1e-05 4.046182 0.0
103
+ C C59 1 0.86367244 0.30910041 0.94099117 1 0.317545 -0.000126 3.790197 0.0 0.310932 -6.6e-05 4.057266 0.0 0.321301 -6.7e-05 4.073531 0.0 0.089265 0.303752 -1e-05 4.046262 0.0
104
+ C C60 1 0.30910357 0.86367299 0.44100420 1 0.317615 -8.1e-05 3.790312 0.0 0.310964 -4.7e-05 4.05744 0.0 0.321336 -7.7e-05 4.0737 0.0 0.089275 0.303791 -1e-05 4.046448 0.0
105
+ C C61 1 0.13633478 0.69090191 0.05899807 1 0.317485 -7.6e-05 3.790172 0.0 0.310846 -5.4e-05 4.057291 0.0 0.32122 -6.7e-05 4.073549 0.0 0.089271 0.303659 -1e-05 4.046295 0.0
106
+ C C62 1 0.61640095 0.28341870 0.65597907 1 0.432218 0.001647 3.802064 0.001 0.410336 0.001133 4.068804 0.001 0.428769 0.000884 4.074482 0.001 0.226003 0.397632 0.001386 4.064707 0.001
107
+ C C63 1 0.71656527 0.38358169 0.84400815 1 0.432288 0.001644 3.801884 0.001 0.410503 0.001133 4.06848 0.001 0.428923 0.000892 4.074175 0.001 0.226055 0.397802 0.001385 4.064375 0.001
108
+ C C64 1 0.38359010 0.71657358 0.34401952 1 0.432227 0.001664 3.801789 0.001 0.410267 0.001126 4.068603 0.001 0.428684 0.000886 4.074303 0.001 0.225943 0.397573 0.001385 4.064509 0.001
109
+ C C65 1 0.28342542 0.61640959 0.15598148 1 0.432104 0.001661 3.801921 0.001 0.41026 0.001132 4.068582 0.001 0.428688 0.000882 4.074263 0.001 0.225958 0.397553 0.001384 4.064482 0.001
110
+ C C66 1 0.53859085 0.35624128 0.65429988 1 -0.047037 0.000604 3.666298 0.0 -0.087983 -0.000376 3.936351 0.0 -0.087495 -0.000919 3.950416 -0.001 0.027492 -0.088184 6.7e-05 3.927236 0.0
111
+ C C67 1 0.64374673 0.46139694 0.84569098 1 -0.046962 0.000603 3.666347 0.0 -0.088078 -0.000369 3.936346 0.0 -0.087604 -0.00094 3.950423 -0.001 0.027494 -0.088291 6.6e-05 3.927247 0.0
112
+ C C68 1 0.46139783 0.64375463 0.34569425 1 -0.047144 0.000579 3.666659 0.0 -0.088129 -0.00036 3.936702 0.0 -0.087637 -0.000935 3.950779 -0.001 0.027448 -0.088326 6.6e-05 3.927586 0.0
113
+ C C69 1 0.35624692 0.53859809 0.15430718 1 -0.047003 0.000578 3.666417 0.0 -0.088066 -0.000374 3.936476 0.0 -0.087574 -0.000918 3.950543 -0.001 0.027473 -0.088267 6.6e-05 3.927366 0.0
114
+ C C70 1 0.86538373 0.01430914 0.55573012 1 -0.262542 0.000699 3.686661 0.001 -0.30613 0.000411 3.95212 0.0 -0.312414 0.000286 3.968084 0.0 -0.101543 -0.301857 0.000285 3.941743 0.0
115
+ C C71 1 0.98568968 0.13461602 0.94427824 1 -0.262505 0.000718 3.68666 0.001 -0.30606 0.000414 3.952121 0.0 -0.312339 0.000283 3.968087 0.0 -0.1015 -0.301786 0.000285 3.941743 0.0
116
+ C C72 1 0.13461412 0.98569340 0.44428473 1 -0.262559 0.000685 3.686586 0.001 -0.306248 0.000422 3.952064 0.0 -0.31253 0.000284 3.968033 0.0 -0.101578 -0.301977 0.000285 3.941688 0.0
117
+ C C73 1 0.01431439 0.86539002 0.05571742 1 -0.262508 0.000678 3.686476 0.001 -0.306169 0.000419 3.951947 0.0 -0.312449 0.000279 3.967916 0.0 -0.101598 -0.301898 0.000285 3.941571 0.0
118
+ N N74 1 0.59186941 0.70963863 0.76257892 1 -0.183727 0.078244 3.338073 0.098 -0.127697 0.06128 3.614261 0.082 -0.15583 0.04811 3.64464 0.07 -0.304549 -0.111469 0.069077 3.596886 0.088
119
+ N N75 1 0.29035798 0.40813380 0.73742989 1 -0.183684 0.07826 3.338055 0.098 -0.127643 0.061285 3.614255 0.082 -0.155781 0.048123 3.644643 0.07 -0.304568 -0.111415 0.069088 3.596879 0.088
120
+ N N76 1 0.40814210 0.29035470 0.23743217 1 -0.1836 0.078223 3.337912 0.098 -0.127533 0.061278 3.614109 0.082 -0.155704 0.04811 3.644526 0.07 -0.304518 -0.111319 0.06907 3.596746 0.088
121
+ N N77 1 0.70964550 0.59186486 0.26256170 1 -0.183694 0.078263 3.338279 0.098 -0.127672 0.061298 3.614572 0.082 -0.155847 0.048122 3.644998 0.07 -0.304624 -0.111451 0.069097 3.597192 0.088
122
+ N N78 1 0.76433779 0.91786852 0.76498175 1 -0.437966 -0.007736 3.086204 -0.007 -0.407316 -0.003531 3.3387 -0.003 -0.419397 -0.00409 3.349419 -0.003 -0.311952 -0.39926 -0.00306 3.332044 -0.002
123
+ N N79 1 0.08213235 0.23565818 0.73502111 1 -0.437991 -0.007731 3.086427 -0.007 -0.407326 -0.003535 3.338895 -0.003 -0.419408 -0.004084 3.349618 -0.003 -0.311958 -0.399266 -0.003059 3.332239 -0.002
124
+ N N80 1 0.23566578 0.08211919 0.23501697 1 -0.437955 -0.007722 3.086313 -0.007 -0.407341 -0.003524 3.338815 -0.003 -0.419417 -0.004101 3.349539 -0.003 -0.312002 -0.399289 -0.003061 3.332158 -0.002
125
+ N N81 1 0.91787356 0.76434520 0.26498462 1 -0.4381 -0.007717 3.086718 -0.007 -0.407401 -0.00353 3.339208 -0.003 -0.41949 -0.004088 3.349928 -0.003 -0.312038 -0.399338 -0.003058 3.332547 -0.002
126
+ N N82 1 0.70357969 0.29640260 0.74999554 1 -0.456522 -0.001117 3.086265 -0.001 -0.423718 -0.000802 3.335161 -0.001 -0.436939 -0.000918 3.344901 -0.001 -0.317435 -0.414571 -0.000745 3.328682 -0.001
127
+ N N83 1 0.29640464 0.70359055 0.24999943 1 -0.456388 -0.00114 3.085703 -0.001 -0.423508 -0.000804 3.334609 -0.001 -0.436721 -0.000902 3.344344 -0.001 -0.317313 -0.414361 -0.000745 3.328132 -0.001
128
+ N N84 1 0.55542571 0.44456286 0.74999224 1 -0.222134 0.0007 3.372095 0.003 -0.170481 0.006619 3.659158 0.01 -0.187454 0.004568 3.681768 0.009 -0.321342 -0.15962 0.008264 3.645392 0.012
129
+ N N85 1 0.44456704 0.55543490 0.25000237 1 -0.222024 0.000718 3.372402 0.003 -0.170407 0.006609 3.659491 0.01 -0.187409 0.004563 3.682128 0.009 -0.3213 -0.159552 0.008255 3.645729 0.012
130
+ Cl Cl86 1 0.44922251 0.65212495 0.93612738 1 -0.539263 0.107802 0.881704 0.128 -0.550237 0.056009 1.141189 0.073 -0.577353 0.039629 1.117676 0.057 -0.34241 -0.533568 0.065929 1.158346 0.081
131
+ Cl Cl87 1 0.34787537 0.55077324 0.56387719 1 -0.539282 0.107795 0.88168 0.128 -0.550265 0.056004 1.14113 0.073 -0.577381 0.039624 1.117615 0.057 -0.34241 -0.533593 0.065923 1.158287 0.081
132
+ Cl Cl88 1 0.55076380 0.34788566 0.06386782 1 -0.539307 0.107802 0.881692 0.128 -0.550245 0.05602 1.141144 0.073 -0.577395 0.039632 1.117644 0.057 -0.342394 -0.533579 0.065939 1.158302 0.081
133
+ Cl Cl89 1 0.65211978 0.44923750 0.43613096 1 -0.539321 0.107795 0.881622 0.128 -0.550249 0.056015 1.141031 0.073 -0.5774 0.039626 1.117532 0.057 -0.342401 -0.533588 0.065932 1.158193 0.081
134
+ O O90 1 0.80478512 0.99676445 0.96056511 1 -0.312809 0.001148 2.278591 0.001 -0.245057 0.000735 2.494253 0.001 -0.263064 0.000634 2.493022 0.001 -0.144386 -0.232144 0.000941 2.494931 0.001
135
+ O O91 1 0.00323861 0.19520312 0.53943680 1 -0.312821 0.001149 2.278863 0.001 -0.24507 0.000739 2.49449 0.001 -0.263071 0.000632 2.493256 0.001 -0.144362 -0.232152 0.000942 2.495171 0.001
136
+ O O92 1 0.19521518 0.00324620 0.03943310 1 -0.312711 0.001146 2.278819 0.001 -0.244857 0.000734 2.494375 0.001 -0.262855 0.000635 2.493143 0.001 -0.144296 -0.231945 0.000941 2.495051 0.001
137
+ O O93 1 0.99675275 0.80479286 0.46056502 1 -0.312684 0.001146 2.278831 0.001 -0.244904 0.000737 2.494425 0.001 -0.262905 0.000634 2.493181 0.001 -0.144257 -0.23199 0.000942 2.495107 0.001
138
+ O O94 1 0.72328934 0.83719132 0.57016936 1 -0.314673 0.001496 2.280523 0.002 -0.247448 0.000895 2.501143 0.001 -0.26613 0.000702 2.501553 0.001 -0.144466 -0.233868 0.001182 2.500564 0.002
139
+ O O95 1 0.16281192 0.27671172 0.92983881 1 -0.314572 0.001494 2.280564 0.002 -0.247176 0.000894 2.501161 0.001 -0.265848 0.000701 2.501575 0.001 -0.144252 -0.233599 0.001182 2.500578 0.002
140
+ O O96 1 0.27670670 0.16280285 0.42983465 1 -0.314601 0.001493 2.280468 0.002 -0.247266 0.000893 2.501026 0.001 -0.265931 0.000701 2.501435 0.001 -0.144306 -0.233691 0.001182 2.500444 0.002
141
+ O O97 1 0.83719798 0.72329620 0.07016008 1 -0.314521 0.001496 2.28057 0.002 -0.247187 0.000896 2.501166 0.001 -0.265856 0.0007 2.501582 0.001 -0.144189 -0.233611 0.001183 2.500583 0.002
142
+ O O98 1 0.60102476 0.19550167 0.55753819 1 -0.311077 0.000262 2.323426 0.0 -0.241998 0.000184 2.542427 0.0 -0.260618 0.000143 2.542369 0.0 -0.140612 -0.228433 0.000197 2.541995 0.0
143
+ O O99 1 0.80449105 0.39896776 0.94245024 1 -0.311174 0.000263 2.323357 0.0 -0.242081 0.000183 2.542306 0.0 -0.260681 0.000143 2.54223 0.0 -0.140699 -0.228505 0.000197 2.541853 0.0
144
+ O O100 1 0.39896713 0.80449612 0.44245940 1 -0.311162 0.000265 2.323543 0.0 -0.242018 0.000186 2.54255 0.0 -0.260632 0.000141 2.542494 0.0 -0.14067 -0.228489 0.000197 2.542141 0.0
145
+ O O101 1 0.19551297 0.60103548 0.05753930 1 -0.311078 0.000265 2.323463 0.0 -0.241964 0.000186 2.542424 0.0 -0.260579 0.000141 2.542364 0.0 -0.1407 -0.228382 0.000197 2.541973 0.0
qmof_database/relaxed_structures/qmof-57d9046.cif ADDED
@@ -0,0 +1,177 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH34C28N4O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.18504909
5
+ _cell_length_b 8.62434452
6
+ _cell_length_c 26.35100000
7
+ _cell_angle_alpha 92.43613249
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 111.01347299
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH34C28N4O5
12
+ _chemical_formula_sum 'Cd2 H68 C56 N8 O10'
13
+ _cell_volume 1310.77510533
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.64809568 0.99977098 0.74998179 1 1.279246 0 0.765697 0.881142 0 2.194193 0
35
+ Cd Cd1 1 0.35189943 0.00023127 0.25001916 1 1.279291 0 0.7657 0.881189 0 2.194164 0
36
+ H H2 1 0.09247508 0.95567492 0.72279060 1 0.663291 0 0.292305 0.402613 0 0.928261 0
37
+ H H3 1 0.13642704 0.04357134 0.77715770 1 0.650243 0 0.292309 0.402894 0 0.927973 0
38
+ H H4 1 0.90751443 0.04431614 0.27721094 1 0.663074 0 0.292281 0.402614 0 0.928255 0
39
+ H H5 1 0.86357018 0.95642220 0.22284426 1 0.650262 0 0.292315 0.402915 0 0.927919 0
40
+ H H6 1 0.78035910 0.80257838 0.83342045 1 0.08025 0 0.115114 0.087249 0 1.028669 0
41
+ H H7 1 0.97761001 0.19698619 0.66652848 1 0.078976 0 0.115085 0.08696 0 1.028815 0
42
+ H H8 1 0.21963004 0.19743133 0.16658249 1 0.080345 0 0.115145 0.087276 0 1.028684 0
43
+ H H9 1 0.02238037 0.80300984 0.33347275 1 0.07884 0 0.115107 0.086945 0 1.028918 0
44
+ H H10 1 0.20717633 0.36376265 0.87186709 1 0.105343 0 0.114103 0.121694 0 0.996017 0
45
+ H H11 1 0.84413257 0.63639751 0.62832732 1 0.110959 0 0.114137 0.122044 0 0.995981 0
46
+ H H12 1 0.79281119 0.63623089 0.12812690 1 0.105274 0 0.11409 0.1216 0 0.996051 0
47
+ H H13 1 0.15585557 0.36359728 0.37167352 1 0.110494 0 0.114151 0.122112 0 0.995986 0
48
+ H H14 1 0.98314948 0.41746276 0.80062484 1 0.098287 0 0.105591 0.113072 0 1.025303 0
49
+ H H15 1 0.56594857 0.58232562 0.69947217 1 0.106351 0 0.105547 0.112966 0 1.025454 0
50
+ H H16 1 0.01684551 0.58254571 0.19936936 1 0.098285 0 0.10561 0.113034 0 1.025445 0
51
+ H H17 1 0.43404853 0.41767414 0.30053025 1 0.106584 0 0.105531 0.112964 0 1.025322 0
52
+ H H18 1 0.17201068 0.67225851 0.74927438 1 0.123823 0 0.113647 0.089747 0 1.021761 0
53
+ H H19 1 0.49931028 0.32711458 0.75064570 1 0.093856 0 0.113757 0.08929 0 1.02157 0
54
+ H H20 1 0.82800097 0.32775742 0.25072334 1 0.124027 0 0.113713 0.08982 0 1.021596 0
55
+ H H21 1 0.50068905 0.67288643 0.24935750 1 0.093584 0 0.113724 0.089276 0 1.021579 0
56
+ H H22 1 0.74238477 0.46373105 0.88684894 1 0.055065 0 0.108442 0.093381 0 0.980831 0
57
+ H H23 1 0.27867702 0.53631597 0.61316970 1 0.059104 0 0.108585 0.093818 0 0.981847 0
58
+ H H24 1 0.25760686 0.53626747 0.11314892 1 0.055306 0 0.108434 0.093442 0 0.980823 0
59
+ H H25 1 0.72132108 0.46368255 0.38683308 1 0.059104 0 0.108592 0.093851 0 0.981815 0
60
+ H H26 1 0.81392684 0.67469434 0.90733605 1 0.016174 0 0.095651 0.068468 0 1.015684 0
61
+ H H27 1 0.13943372 0.32538003 0.59264389 1 0.051117 0 0.096067 0.069316 0 1.015796 0
62
+ H H28 1 0.18607535 0.32530916 0.09266036 1 0.016209 0 0.095653 0.068505 0 1.015657 0
63
+ H H29 1 0.86056798 0.67461600 0.40736000 1 0.051076 0 0.096059 0.069303 0 1.015848 0
64
+ H H30 1 0.83985877 0.57486520 0.99461107 1 0.042268 0 0.090089 0.060401 0 1.009982 0
65
+ H H31 1 0.26492043 0.42495427 0.50544046 1 0.037175 0 0.090291 0.060842 0 1.009341 0
66
+ H H32 1 0.16016134 0.42514824 0.00538813 1 0.04221 0 0.090047 0.060314 0 1.010024 0
67
+ H H33 1 0.73508786 0.57503555 0.49456145 1 0.037323 0 0.090299 0.060791 0 1.009497 0
68
+ H H34 1 0.76196259 0.37151030 0.96527493 1 0.034624 0 0.103283 0.078864 0 1.006101 0
69
+ H H35 1 0.39051748 0.62840367 0.53471529 1 0.051408 0 0.102816 0.07754 0 1.007095 0
70
+ H H36 1 0.23805528 0.62850190 0.03472615 1 0.034664 0 0.103327 0.078906 0 1.006078 0
71
+ H H37 1 0.60949044 0.37158863 0.46528513 1 0.051415 0 0.102832 0.077585 0 1.007022 0
72
+ H H38 1 0.32380063 0.63434465 0.94213429 1 0.014979 0 0.099144 0.074785 0 1.00425 0
73
+ H H39 1 0.68940818 0.36612885 0.55789560 1 0.012413 0 0.099499 0.07455 0 1.003946 0
74
+ H H40 1 0.67622557 0.36567128 0.05786798 1 0.014848 0 0.099169 0.074907 0 1.004118 0
75
+ H H41 1 0.31059626 0.63385972 0.44210477 1 0.012068 0 0.09952 0.07459 0 1.003932 0
76
+ H H42 1 0.57976161 0.73425833 0.97999193 1 0.01552 0 0.091737 0.065833 0 1.007681 0
77
+ H H43 1 0.84509810 0.26580484 0.52008310 1 0.01777 0 0.091678 0.066295 0 1.007183 0
78
+ H H44 1 0.42026534 0.26575262 0.02000989 1 0.015372 0 0.091754 0.065958 0 1.007393 0
79
+ H H45 1 0.15491343 0.73418497 0.47991767 1 0.017891 0 0.091655 0.066291 0 1.007066 0
80
+ H H46 1 0.18097748 0.76575001 0.59479533 1 0.081777 0 0.097593 0.105389 0 1.060762 0
81
+ H H47 1 0.41479797 0.23415898 0.90512159 1 0.089263 0 0.097921 0.105888 0 1.059817 0
82
+ H H48 1 0.81903006 0.23424478 0.40520323 1 0.081809 0 0.097549 0.105284 0 1.060785 0
83
+ H H49 1 0.58519552 0.76584327 0.09488239 1 0.089548 0 0.097924 0.105883 0 1.059839 0
84
+ H H50 1 0.44991125 0.90444918 0.57448471 1 0.040529 0 0.093064 0.10692 0 1.02253 0
85
+ H H51 1 0.54550120 0.09577812 0.92543815 1 0.042479 0 0.093123 0.107345 0 1.023657 0
86
+ H H52 1 0.55009754 0.09554809 0.42551351 1 0.040644 0 0.093102 0.106913 0 1.022536 0
87
+ H H53 1 0.45449043 0.90422039 0.07456198 1 0.042414 0 0.093115 0.107306 0 1.023641 0
88
+ H H54 1 0.08006232 0.00439419 0.62957500 1 0.051993 0 0.095437 0.100919 0 1.009341 0
89
+ H H55 1 0.07558075 0.99497144 0.87042771 1 0.059645 0 0.095169 0.100287 0 1.009734 0
90
+ H H56 1 0.91993901 0.99560433 0.37042361 1 0.052034 0 0.09541 0.100859 0 1.009429 0
91
+ H H57 1 0.92441100 0.00503703 0.12957408 1 0.059847 0 0.095169 0.100277 0 1.00967 0
92
+ H H58 1 0.34779316 0.14565104 0.60816263 1 0.007514 0 0.086536 0.082458 0 0.997171 0
93
+ H H59 1 0.20259706 0.85414481 0.89192539 1 0.038785 0 0.086537 0.082793 0 0.997327 0
94
+ H H60 1 0.65220344 0.85434127 0.39183097 1 0.007532 0 0.086507 0.082428 0 0.997076 0
95
+ H H61 1 0.79739482 0.14585744 0.10807290 1 0.038774 0 0.086515 0.082771 0 0.997295 0
96
+ H H62 1 0.76119099 0.87706446 0.57409881 1 0.082789 0 0.095155 0.101345 0 1.057917 0
97
+ H H63 1 0.88291356 0.12163097 0.92575227 1 0.086028 0 0.094669 0.100785 0 1.056888 0
98
+ H H64 1 0.23879093 0.12291789 0.42590034 1 0.082679 0 0.09519 0.101304 0 1.058103 0
99
+ H H65 1 0.11707396 0.87836258 0.07424855 1 0.086014 0 0.094637 0.100763 0 1.056928 0
100
+ H H66 1 0.42350998 0.14683849 0.51192739 1 0.001743 0 0.094782 0.091778 0 1.051566 0
101
+ H H67 1 0.27806128 0.85425796 0.98824740 1 0.031827 0 0.094685 0.092139 0 1.051553 0
102
+ H H68 1 0.57646921 0.85313516 0.48806822 1 0.001659 0 0.094783 0.091787 0 1.051523 0
103
+ H H69 1 0.72193445 0.14574554 0.01175394 1 0.031871 0 0.09466 0.092095 0 1.051596 0
104
+ C C70 1 0.60424309 0.71358924 0.82734623 1 0.503299 0 0.0448 0.032539 0 3.925689 0
105
+ C C71 1 0.89053801 0.28601388 0.67262298 1 0.521775 0 0.044557 0.033033 0 3.924359 0
106
+ C C72 1 0.39575190 0.28641923 0.17265670 1 0.503246 0 0.044717 0.032501 0 3.925624 0
107
+ C C73 1 0.10945647 0.71398713 0.32737871 1 0.521856 0 0.044538 0.033095 0 3.924259 0
108
+ C C74 1 0.51479123 0.57864888 0.85838046 1 0.01489 0 -0.003185 0.056297 0 3.954037 0
109
+ C C75 1 0.93633395 0.42116313 0.64165465 1 -0.009538 0 -0.002866 0.056504 0 3.952248 0
110
+ C C76 1 0.48519256 0.42135337 0.14161821 1 0.014567 0 -0.003212 0.056205 0 3.953991 0
111
+ C C77 1 0.06365680 0.57883042 0.35834655 1 -0.009565 0 -0.002836 0.056436 0 3.952149 0
112
+ C C78 1 0.28649399 0.47052252 0.84859231 1 -0.067924 0 -0.062364 -0.075187 0 3.908139 0
113
+ C C79 1 0.81641493 0.52940762 0.65151958 1 -0.078475 0 -0.062634 -0.076086 0 3.908971 0
114
+ C C80 1 0.71348495 0.52947973 0.15140218 1 -0.067946 0 -0.062291 -0.074862 0 3.907875 0
115
+ C C81 1 0.18357707 0.47058842 0.34848204 1 -0.078064 0 -0.062655 -0.07608 0 3.908931 0
116
+ C C82 1 0.15998848 0.50135022 0.80897488 1 -0.057785 0 -0.084051 -0.123038 0 3.975306 0
117
+ C C83 1 0.65879784 0.49842076 0.69107901 1 -0.046009 0 -0.08366 -0.122242 0 3.974777 0
118
+ C C84 1 0.84001247 0.49866695 0.19101830 1 -0.057678 0 -0.084103 -0.123161 0 3.975487 0
119
+ C C85 1 0.34119540 0.50157776 0.30892302 1 -0.045968 0 -0.083654 -0.122247 0 3.974666 0
120
+ C C86 1 0.26333919 0.64018865 0.78020807 1 0.491222 0 0.042525 0.079503 0 3.945792 0
121
+ C C87 1 0.62291233 0.35934484 0.71975409 1 0.496878 0 0.042139 0.079933 0 3.946449 0
122
+ C C88 1 0.73667743 0.35983723 0.21978789 1 0.491175 0 0.042514 0.07961 0 3.945792 0
123
+ C C89 1 0.37708738 0.64065368 0.28024908 1 0.497048 0 0.042105 0.079824 0 3.946585 0
124
+ C C90 1 0.66631949 0.55594931 0.90009344 1 0.324633 0 -0.060212 -0.107217 0 3.968616 0
125
+ C C91 1 0.11044289 0.44406413 0.59991449 1 0.301027 0 -0.061155 -0.110364 0 3.97108 0
126
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127
+ C C93 1 0.88955496 0.55593066 0.40008786 1 0.301033 0 -0.06115 -0.110309 0 3.971142 0
128
+ C C94 1 0.69145090 0.46027811 0.98326138 1 0.275719 0 -0.069551 -0.080572 0 3.945455 0
129
+ C C95 1 0.23120872 0.53960974 0.51675315 1 0.260785 0 -0.069337 -0.080317 0 3.944026 0
130
+ C C96 1 0.30856796 0.53973284 0.01673930 1 0.275802 0 -0.0696 -0.080718 0 3.945404 0
131
+ C C97 1 0.76879895 0.46037883 0.48324760 1 0.259785 0 -0.069342 -0.080335 0 3.944284 0
132
+ C C98 1 0.44229964 0.61252541 0.96966081 1 0.319993 0 -0.070763 -0.078483 0 3.934464 0
133
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134
+ C C100 1 0.55772308 0.38748679 0.03033989 1 0.320201 0 -0.07083 -0.078884 0 3.934493 0
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
+ C C119 1 0.93376305 0.06893926 0.95867527 1 -0.076121 0 -0.100639 -0.150085 0 3.998647 0
154
+ C C120 1 0.13517991 0.06975866 0.45876219 1 -0.033423 0 -0.100887 -0.150951 0 4.000139 0
155
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156
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157
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159
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160
+ N N126 1 0.48266861 0.74408993 0.78932684 1 -1.244399 0 -0.329095 -0.237666 0 3.541725 0
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
+ N N133 1 0.95515669 0.49586432 0.44639771 1 -1.030041 0 -0.342745 -0.139889 0 3.481878 0
168
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169
+ O O135 1 0.40489497 0.09735725 0.80546505 1 -1.202407 0 -0.334574 -0.593311 0 2.25842 0
170
+ O O136 1 0.69226419 0.09783347 0.30552708 1 -1.194004 0 -0.334356 -0.592307 0 2.258187 0
171
+ O O137 1 0.59509653 0.90264749 0.19453592 1 -1.202746 0 -0.334566 -0.593238 0 2.25846 0
172
+ O O138 1 0.62563485 0.88267097 0.65891401 1 -1.181973 0 -0.338222 -0.575312 0 2.128145 0
173
+ O O139 1 0.74247029 0.11716591 0.84099773 1 -1.177464 0 -0.338473 -0.57642 0 2.125112 0
174
+ O O140 1 0.37436859 0.11733501 0.34108547 1 -1.181873 0 -0.338203 -0.57533 0 2.128096 0
175
+ O O141 1 0.25751500 0.88284256 0.15900292 1 -1.177006 0 -0.338501 -0.576424 0 2.125377 0
176
+ O O142 1 0.01605459 0.99945888 0.74999338 1 -1.285856 0 -0.602451 -0.786837 0 2.078446 0
177
+ O O143 1 0.98393754 0.00053093 0.25000777 1 -1.285664 0 -0.60242 -0.786852 0 2.078431 0
qmof_database/relaxed_structures/qmof-633e487.cif ADDED
@@ -0,0 +1,172 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LaH19C30N5O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.65879038
5
+ _cell_length_b 11.13710247
6
+ _cell_length_c 13.77400000
7
+ _cell_angle_alpha 110.43821466
8
+ _cell_angle_beta 100.65003304
9
+ _cell_angle_gamma 108.22073963
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LaH19C30N5O7
12
+ _chemical_formula_sum 'La2 H38 C60 N10 O14'
13
+ _cell_volume 1373.64749859
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
+ La La0 1 0.49913975 0.91644303 0.61732222 1 0 2.021604 0 1.886462 0 0 1.874843 0 2.429279 0 0 1.977502 0 2.333706 0 2.234162 0 1.401248 1.798122 0 2.495881 0
50
+ La La1 1 0.50085499 0.08355879 0.38267254 1 0 2.021721 0 1.886373 0 0 1.874952 0 2.429182 0 0 1.977604 0 2.33362 0 2.23417 0 1.401292 1.798225 0 2.495799 0
51
+ H H2 1 0.43066601 0.58317421 0.01040775 1 0 0.095472 0 0.970233 0 0 0.103865 0 1.034227 0 0 0.106276 0 1.035519 0 0.085735 0 0.100001 0.102053 0 1.033714 0
52
+ H H3 1 0.56933999 0.41683181 0.98959561 1 0 0.0955 0 0.97021 0 0 0.103897 0 1.034188 0 0 0.106311 0 1.035474 0 0.085684 0 0.10002 0.102078 0 1.033697 0
53
+ H H4 1 0.26854492 0.33673402 0.96031769 1 0 0.059753 0 0.944766 0 0 0.068614 0 1.008651 0 0 0.070898 0 1.007316 0 0.0964 0 0.105434 0.066948 0 1.009641 0
54
+ H H5 1 0.73146161 0.66327095 0.03968618 1 0 0.059716 0 0.94478 0 0 0.068568 0 1.008683 0 0 0.070853 0 1.007345 0 0.096327 0 0.105441 0.066912 0 1.009662 0
55
+ H H6 1 0.95085735 0.44455660 0.37575749 1 0 0.069456 0 0.950025 0 0 0.076542 0 1.018499 0 0 0.079474 0 1.015957 0 0.097877 0 0.107889 0.074331 0 1.020547 0
56
+ H H7 1 0.04914417 0.55544313 0.62424272 1 0 0.069428 0 0.950017 0 0 0.076527 0 1.01848 0 0 0.079459 0 1.015938 0 0.097883 0 0.107882 0.074315 0 1.02053 0
57
+ H H8 1 0.01812905 0.30366911 0.46588311 1 0 0.10367 0 0.962423 0 0 0.112453 0 1.025258 0 0 0.115041 0 1.025886 0 0.076067 0 0.104712 0.110314 0 1.02561 0
58
+ H H9 1 0.98186703 0.69632432 0.53411091 1 0 0.103613 0 0.962504 0 0 0.112427 0 1.025292 0 0 0.114998 0 1.025942 0 0.076256 0 0.104697 0.110288 0 1.025644 0
59
+ H H10 1 0.21888884 0.23764956 0.43425564 1 0 0.115313 0 0.940557 0 0 0.1218 0 1.00468 0 0 0.125111 0 1.002459 0 0.139771 0 0.116179 0.119336 0 1.006394 0
60
+ H H11 1 0.78110853 0.76234701 0.56574091 1 0 0.115321 0 0.940528 0 0 0.121816 0 1.004642 0 0 0.12513 0 1.002414 0 0.139598 0 0.116177 0.11935 0 1.00636 0
61
+ H H12 1 0.04313316 0.66525512 0.29469451 1 0 0.106848 0 0.947099 0 0 0.111385 0 1.015128 0 0 0.115839 0 1.011362 0 0.113293 0 0.105439 0.10785 0 1.01837 0
62
+ H H13 1 0.95686697 0.33474355 0.70530666 1 0 0.106846 0 0.947068 0 0 0.111351 0 1.015129 0 0 0.115809 0 1.01136 0 0.113309 0 0.105406 0.107817 0 1.01837 0
63
+ H H14 1 0.78000391 0.55010510 0.22572029 1 0 0.0992 0 0.959268 0 0 0.111107 0 1.015594 0 0 0.114394 0 1.014826 0 0.090808 0 0.103614 0.108788 0 1.016155 0
64
+ H H15 1 0.21999823 0.44989148 0.77428275 1 0 0.099229 0 0.959213 0 0 0.111153 0 1.015522 0 0 0.114442 0 1.014751 0 0.090835 0 0.103626 0.108832 0 1.016086 0
65
+ H H16 1 0.65023646 0.68356745 0.31379267 1 0 0.074876 0 0.96076 0 0 0.083301 0 1.024195 0 0 0.085955 0 1.022042 0 0.086956 0 0.109798 0.081261 0 1.026071 0
66
+ H H17 1 0.34975972 0.31642387 0.68620368 1 0 0.074881 0 0.960711 0 0 0.083283 0 1.024173 0 0 0.085954 0 1.022001 0 0.086973 0 0.109798 0.081244 0 1.02605 0
67
+ H H18 1 0.84537496 0.09009741 0.77903747 1 0 0.085606 0 0.951962 0 0 0.091193 0 1.01774 0 0 0.094497 0 1.01451 0 0.141202 0 0.121152 0.088778 0 1.020071 0
68
+ H H19 1 0.15462241 0.90989916 0.22095981 1 0 0.085599 0 0.951928 0 0 0.091186 0 1.017713 0 0 0.094489 0 1.014483 0 0.141225 0 0.121158 0.08878 0 1.020034 0
69
+ H H20 1 0.02102742 0.23855604 0.97142121 1 0 0.103099 0 0.984096 0 0 0.108179 0 1.051269 0 0 0.111632 0 1.050084 0 0.122437 0 0.101958 0.106012 0 1.051553 0
70
+ H H21 1 0.97897271 0.76144263 0.02857488 1 0 0.103087 0 0.984172 0 0 0.108179 0 1.051324 0 0 0.111632 0 1.050137 0 0.122457 0 0.101969 0.106013 0 1.051606 0
71
+ H H22 1 0.93471803 0.31949938 0.12757504 1 0 0.102987 0 0.969806 0 0 0.109361 0 1.036603 0 0 0.112349 0 1.034783 0 0.128932 0 0.105378 0.107181 0 1.03789 0
72
+ H H23 1 0.06528402 0.68049929 0.87242349 1 0 0.102979 0 0.969872 0 0 0.10935 0 1.03666 0 0 0.112335 0 1.034852 0 0.128899 0 0.10538 0.10717 0 1.037949 0
73
+ H H24 1 0.72877062 0.31229483 0.19481523 1 0 0.106581 0 0.949085 0 0 0.118107 0 1.0102 0 0 0.120963 0 1.008871 0 0.087467 0 0.108471 0.116021 0 1.01115 0
74
+ H H25 1 0.27123366 0.68770700 0.80518380 1 0 0.106617 0 0.949066 0 0 0.118137 0 1.010189 0 0 0.120992 0 1.00886 0 0.087479 0 0.108471 0.116058 0 1.011119 0
75
+ H H26 1 0.47488638 0.24296028 0.15358696 1 0 0.114474 0 0.965846 0 0 0.123044 0 1.028104 0 0 0.126319 0 1.02703 0 0.116677 0 0.109945 0.120711 0 1.028868 0
76
+ H H27 1 0.52511695 0.75704154 0.84641266 1 0 0.114471 0 0.965849 0 0 0.123039 0 1.028106 0 0 0.126316 0 1.027031 0 0.116719 0 0.109954 0.120706 0 1.028871 0
77
+ H H28 1 0.23297026 0.11471832 0.01605346 1 0 0.106942 0 0.929006 0 0 0.11592 0 0.990783 0 0 0.119628 0 0.987671 0 0.09745 0 0.111932 0.11319 0 0.993109 0
78
+ H H29 1 0.76703264 0.88528245 0.98394870 1 0 0.106968 0 0.928993 0 0 0.115967 0 0.99074 0 0 0.119658 0 0.987649 0 0.097475 0 0.111925 0.113238 0 0.993066 0
79
+ H H30 1 0.07812915 0.96403366 0.81822069 1 0 0.109043 0 0.936259 0 0 0.122977 0 0.985664 0 0 0.125664 0 0.986287 0 0.100009 0 0.111451 0.121283 0 0.984905 0
80
+ H H31 1 0.92186812 0.03596502 0.18178080 1 0 0.10903 0 0.936232 0 0 0.122966 0 0.985637 0 0 0.125653 0 0.98626 0 0.100018 0 0.111461 0.121273 0 0.984876 0
81
+ H H32 1 0.19108048 0.90239105 0.67425568 1 0 0.083852 0 0.957971 0 0 0.088093 0 1.028561 0 0 0.091027 0 1.025877 0 0.149911 0 0.121141 0.08581 0 1.030825 0
82
+ H H33 1 0.80891817 0.09760868 0.32574557 1 0 0.083871 0 0.957933 0 0 0.088098 0 1.028533 0 0 0.091032 0 1.02585 0 0.149897 0 0.121144 0.08581 0 1.030808 0
83
+ H H34 1 0.50287885 0.76488578 0.20626825 1 0 0.093788 0 0.987925 0 0 0.099533 0 1.057382 0 0 0.102289 0 1.05575 0 0.122616 0 0.112761 0.097596 0 1.058452 0
84
+ H H35 1 0.49712247 0.23511814 0.79373457 1 0 0.093847 0 0.987842 0 0 0.099577 0 1.057317 0 0 0.102334 0 1.055685 0 0.122686 0 0.112765 0.097641 0 1.058386 0
85
+ H H36 1 0.27020012 0.62740887 0.54544022 1 0 0.415193 0 0.850689 0 0 0.394253 0 0.914828 0 0 0.402134 0 0.907193 0 0.597407 0 0.309486 0.388628 0 0.920351 0
86
+ H H37 1 0.72980192 0.37258980 0.45456049 1 0 0.415168 0 0.850701 0 0 0.394238 0 0.91482 0 0 0.40212 0 0.907199 0 0.59741 0 0.309486 0.388615 0 0.920336 0
87
+ H H38 1 0.38290592 0.64377590 0.64577820 1 0 0.412974 0 0.897932 0 0 0.381172 0 0.964226 0 0 0.393514 0 0.946559 0 0.640261 0 0.287406 0.37243 0 0.976653 0
88
+ H H39 1 0.61709379 0.35622173 0.35422116 1 0 0.412995 0 0.897902 0 0 0.381184 0 0.964209 0 0 0.393528 0 0.94654 0 0.640274 0 0.287421 0.372443 0 0.976634 0
89
+ C C40 1 0.42189738 0.72714142 0.36919836 1 0 0.692937 0 3.872855 0 0 0.646078 0 4.162506 0 0 0.682773 0 4.15564 0 1.566047 0 0.225888 0.62077 0 4.166641 0
90
+ C C41 1 0.57810446 0.27286146 0.63080496 1 0 0.693037 0 3.872922 0 0 0.646156 0 4.162593 0 0 0.682853 0 4.155721 0 1.565809 0 0.225942 0.620847 0 4.166731 0
91
+ C C42 1 0.37496260 0.61954783 0.25298735 1 0 -0.13004 0 3.68426 0 0 -0.112704 0 3.918369 0 0 -0.123731 0 3.936583 0 -0.048514 0 -0.004193 -0.106367 0 3.907517 0
92
+ C C43 1 0.62504159 0.38045610 0.74701516 1 0 -0.130179 0 3.684364 0 0 -0.112854 0 3.91849 0 0 -0.123871 0 3.936715 0 -0.048284 0 -0.004271 -0.106517 0 3.907639 0
93
+ C C44 1 0.39085083 0.55663636 0.07092853 1 0 -0.134043 0 3.762521 0 0 -0.144224 0 4.01048 0 0 -0.151783 0 4.032252 0 -0.002775 0 -0.092343 -0.139545 0 3.995946 0
94
+ C C45 1 0.60915145 0.44336757 0.92907297 1 0 -0.134112 0 3.762436 0 0 -0.144288 0 4.010402 0 0 -0.151848 0 4.032173 0 -0.002762 0 -0.092396 -0.139611 0 3.995868 0
95
+ C C46 1 0.30032863 0.41973401 0.04330372 1 0 0.122886 0 3.75605 0 0 0.098682 0 4.013376 0 0 0.105771 0 4.02958 0 0.433856 0 0.040936 0.094382 0 4.002237 0
96
+ C C47 1 0.69967460 0.58026991 0.95669865 1 0 0.122996 0 3.756004 0 0 0.098798 0 4.013326 0 0 0.105887 0 4.029525 0 0.433744 0 0.040958 0.09449 0 4.002185 0
97
+ C C48 1 0.28345786 0.47875697 0.21702088 1 0 0.206747 0 3.712177 0 0 0.196069 0 3.962662 0 0 0.205368 0 3.977971 0 0.612767 0 0.140317 0.190045 0 3.952493 0
98
+ C C49 1 0.71654494 0.52124590 0.78298041 1 0 0.20688 0 3.711956 0 0 0.196243 0 3.962388 0 0 0.205503 0 3.97775 0 0.612778 0 0.140328 0.190219 0 3.95222 0
99
+ C C50 1 0.21568781 0.43039012 0.29040352 1 0 0.188791 0 3.738883 0 0 0.177062 0 3.994331 0 0 0.185877 0 4.009057 0 0.562719 0 0.132436 0.171389 0 3.984249 0
100
+ C C51 1 0.78431447 0.56961381 0.70959799 1 0 0.188698 0 3.738958 0 0 0.176953 0 3.994374 0 0 0.185782 0 4.009102 0 0.562685 0 0.132396 0.171281 0 3.984292 0
101
+ C C52 1 0.03920187 0.41701773 0.36623435 1 0 0.10957 0 3.755748 0 0 0.084926 0 4.016723 0 0 0.091152 0 4.033276 0 0.442747 0 0.037284 0.081108 0 4.005371 0
102
+ C C53 1 0.96079774 0.58298200 0.63376559 1 0 0.10967 0 3.755663 0 0 0.085014 0 4.016651 0 0 0.09124 0 4.033198 0 0.442747 0 0.03733 0.081193 0 4.005304 0
103
+ C C54 1 0.07609370 0.33755227 0.41598073 1 0 -0.141903 0 3.766463 0 0 -0.153097 0 4.01857 0 0 -0.160454 0 4.04064 0 -0.075411 0 -0.09236 -0.148602 0 4.004188 0
104
+ C C55 1 0.92390410 0.66244535 0.58401618 1 0 -0.141908 0 3.766481 0 0 -0.15313 0 4.018613 0 0 -0.160475 0 4.040687 0 -0.075409 0 -0.092386 -0.148635 0 4.004229 0
105
+ C C56 1 0.18718336 0.30184565 0.39918931 1 0 -0.010447 0 3.678253 0 0 -0.036793 0 3.92279 0 0 -0.031616 0 3.938626 0 -0.008444 0 -0.06009 -0.039882 0 3.912409 0
106
+ C C57 1 0.81281539 0.69815198 0.60080919 1 0 -0.010448 0 3.678254 0 0 -0.036811 0 3.922786 0 0 -0.031631 0 3.938618 0 -0.008562 0 -0.060094 -0.039897 0 3.912403 0
107
+ C C58 1 0.26035205 0.35050766 0.33656479 1 0 -0.118088 0 3.681376 0 0 -0.102328 0 3.916713 0 0 -0.111571 0 3.933955 0 -0.021058 0 -0.001964 -0.096908 0 3.90608 0
108
+ C C59 1 0.73964851 0.64949207 0.66343529 1 0 -0.118026 0 3.681479 0 0 -0.10221 0 3.916747 0 0 -0.111455 0 3.933988 0 -0.021013 0 -0.001911 -0.096793 0 3.906114 0
109
+ C C60 1 0.38463712 0.31850993 0.32293055 1 0 0.685892 0 3.885591 0 0 0.636801 0 4.183519 0 0 0.672594 0 4.174341 0 1.598753 0 0.222516 0.611918 0 4.18961 0
110
+ C C61 1 0.61536344 0.68148980 0.67706807 1 0 0.685779 0 3.885482 0 0 0.636632 0 4.183488 0 0 0.672423 0 4.174317 0 1.59872 0 0.222444 0.61175 0 4.189576 0
111
+ C C62 1 0.20831143 0.92016243 0.45154885 1 0 0.720741 0 3.900876 0 0 0.66378 0 4.216114 0 0 0.703177 0 4.20194 0 1.613341 0 0.236017 0.636445 0 4.225279 0
112
+ C C63 1 0.79168522 0.07983940 0.54845054 1 0 0.720884 0 3.900654 0 0 0.663799 0 4.216059 0 0 0.703196 0 4.201879 0 1.613028 0 0.236 0.636464 0 4.225222 0
113
+ C C64 1 0.05088300 0.85938113 0.41192557 1 0 -0.111775 0 3.681846 0 0 -0.093183 0 3.917207 0 0 -0.10033 0 3.934242 0 -0.004084 0 -0.000593 -0.088916 0 3.90609 0
114
+ C C65 1 0.94911193 0.14061649 0.58807311 1 0 -0.111765 0 3.681713 0 0 -0.093054 0 3.917021 0 0 -0.100197 0 3.934049 0 -0.0041 0 -0.000543 -0.088789 0 3.905907 0
115
+ C C66 1 0.98224159 0.72221934 0.32763601 1 0 -0.048369 0 3.728385 0 0 -0.072648 0 3.974907 0 0 -0.070917 0 3.99264 0 -0.073667 0 -0.074339 -0.073338 0 3.962988 0
116
+ C C67 1 0.01776003 0.27777828 0.67236652 1 0 -0.048352 0 3.728335 0 0 -0.072631 0 3.974851 0 0 -0.070903 0 3.992582 0 -0.073622 0 -0.074319 -0.073321 0 3.962931 0
117
+ C C68 1 0.83665179 0.65743819 0.28995296 1 0 -0.125382 0 3.764721 0 0 -0.135727 0 4.012593 0 0 -0.141008 0 4.032641 0 -0.028862 0 -0.09035 -0.132227 0 3.998738 0
118
+ C C69 1 0.16334844 0.34255838 0.71004763 1 0 -0.125465 0 3.764779 0 0 -0.135824 0 4.012628 0 0 -0.141108 0 4.03268 0 -0.028829 0 -0.090371 -0.132323 0 3.998775 0
119
+ C C70 1 0.76400244 0.73247840 0.33842447 1 0 0.119055 0 3.741703 0 0 0.090817 0 4.003886 0 0 0.097431 0 4.019091 0 0.491513 0 0.042605 0.086428 0 3.993562 0
120
+ C C71 1 0.23599173 0.26751502 0.66157291 1 0 0.119019 0 3.741758 0 0 0.090804 0 4.003934 0 0 0.097408 0 4.019135 0 0.491524 0 0.042552 0.086413 0 3.993611 0
121
+ C C72 1 0.96858155 0.92764849 0.45501839 1 0 0.149029 0 3.7534 0 0 0.14057 0 4.000255 0 0 0.146219 0 4.019563 0 0.514133 0 0.119178 0.136765 0 3.987266 0
122
+ C C73 1 0.03141114 0.07234598 0.54497618 1 0 0.149011 0 3.75345 0 0 0.140446 0 4.000378 0 0 0.146094 0 4.019684 0 0.489081 0 0.119148 0.136641 0 3.987388 0
123
+ C C74 1 0.81224446 0.12641850 0.85031033 1 0 0.149568 0 3.697041 0 0 0.122914 0 3.949386 0 0 0.131297 0 3.966025 0 0.501622 0 0.061167 0.117183 0 3.938018 0
124
+ C C75 1 0.18775758 0.87358017 0.14968894 1 0 0.149626 0 3.696901 0 0 0.12298 0 3.949241 0 0 0.131366 0 3.965876 0 0.501561 0 0.061177 0.117242 0 3.937871 0
125
+ C C76 1 0.90940280 0.20911703 0.95699940 1 0 -0.123357 0 3.742455 0 0 -0.131929 0 3.985393 0 0 -0.138981 0 4.006217 0 -0.012536 0 -0.086311 -0.127338 0 3.970774 0
126
+ C C77 1 0.09059595 0.79088059 0.04299765 1 0 -0.123365 0 3.742378 0 0 -0.13195 0 3.985326 0 0 -0.139 0 4.006146 0 -0.01248 0 -0.086288 -0.12736 0 3.970711 0
127
+ C C78 1 0.86156675 0.25318994 0.04399967 1 0 -0.044006 0 3.678585 0 0 -0.065227 0 3.919646 0 0 -0.063433 0 3.938433 0 -0.093194 0 -0.064399 -0.065729 0 3.906668 0
128
+ C C79 1 0.13843519 0.74681084 0.95599799 1 0 -0.043964 0 3.678499 0 0 -0.06517 0 3.919576 0 0 -0.063378 0 3.938362 0 -0.093268 0 -0.064432 -0.065674 0 3.9066 0
129
+ C C80 1 0.71621613 0.21178710 0.02415461 1 0 0.021083 0 3.80315 0 0 0.037144 0 4.033306 0 0 0.034442 0 4.058758 0 -0.073545 0 -0.004318 0.038568 0 4.016464 0
130
+ C C81 1 0.28378635 0.78821262 0.97584574 1 0 0.021069 0 3.803088 0 0 0.037098 0 4.033267 0 0 0.034398 0 4.058717 0 -0.073535 0 -0.004325 0.038526 0 4.01642 0
131
+ C C82 1 0.62567071 0.12723150 0.91357372 1 0 0.122376 0 3.76568 0 0 0.119104 0 4.005161 0 0 0.123053 0 4.027938 0 0.492657 0 0.118721 0.116044 0 3.990159 0
132
+ C C83 1 0.37432943 0.87276718 0.08642672 1 0 0.122326 0 3.765752 0 0 0.119106 0 4.005191 0 0 0.123056 0 4.027966 0 0.492675 0 0.118767 0.116044 0 3.99019 0
133
+ C C84 1 0.65841601 0.25115430 0.11008414 1 0 -0.102264 0 3.737203 0 0 -0.125338 0 3.993616 0 0 -0.128621 0 4.016064 0 -0.051359 0 -0.084086 -0.122721 0 3.978259 0
134
+ C C85 1 0.34158732 0.74884753 0.88991693 1 0 -0.102379 0 3.737174 0 0 -0.125448 0 3.993614 0 0 -0.128736 0 4.016069 0 -0.051344 0 -0.084118 -0.122831 0 3.978263 0
135
+ C C86 1 0.51733301 0.21074197 0.08748088 1 0 -0.092231 0 3.712823 0 0 -0.117163 0 3.971622 0 0 -0.119624 0 3.993187 0 0.007695 0 -0.081574 -0.115568 0 3.957068 0
136
+ C C87 1 0.48266894 0.78925880 0.91252041 1 0 -0.09216 0 3.712717 0 0 -0.117071 0 3.971521 0 0 -0.119531 0 3.993085 0 0.007609 0 -0.081578 -0.115479 0 3.956969 0
137
+ C C88 1 0.42304071 0.12605087 0.97718621 1 0 0.017217 0 3.78488 0 0 0.032385 0 4.018853 0 0 0.029597 0 4.043026 0 0.007768 0 -0.004879 0.034195 0 4.002611 0
138
+ C C89 1 0.57696071 0.87395095 0.02281458 1 0 0.017228 0 3.784738 0 0 0.032348 0 4.018794 0 0 0.029561 0 4.042963 0 0.007807 0 -0.004889 0.03416 0 4.002549 0
139
+ C C90 1 0.47632779 0.08286239 0.88971166 1 0 0.127792 0 3.767629 0 0 0.125547 0 4.004813 0 0 0.130192 0 4.027323 0 0.508629 0 0.122768 0.122568 0 3.989441 0
140
+ C C91 1 0.52367320 0.91713838 0.11028950 1 0 0.127838 0 3.767523 0 0 0.125569 0 4.004755 0 0 0.130215 0 4.027264 0 0.508603 0 0.122756 0.12259 0 3.989385 0
141
+ C C92 1 0.27639953 0.08219435 0.95045900 1 0 -0.040709 0 3.686665 0 0 -0.065226 0 3.937423 0 0 -0.062357 0 3.954883 0 -0.082694 0 -0.058754 -0.066732 0 3.925344 0
142
+ C C93 1 0.72360284 0.91780748 0.04954338 1 0 -0.040848 0 3.686803 0 0 -0.065371 0 3.937573 0 0 -0.062489 0 3.955045 0 -0.082679 0 -0.058785 -0.066879 0 3.925496 0
143
+ C C94 1 0.19165118 0.00088232 0.84207165 1 0 -0.126934 0 3.737854 0 0 -0.137055 0 3.985388 0 0 -0.144623 0 4.006944 0 -0.054127 0 -0.083335 -0.132358 0 3.970505 0
144
+ C C95 1 0.80834748 0.99911740 0.15792961 1 0 -0.12687 0 3.737916 0 0 -0.136991 0 3.985441 0 0 -0.144558 0 4.006993 0 -0.054171 0 -0.083335 -0.132293 0 3.970557 0
145
+ C C96 1 0.25384908 0.96451998 0.76084467 1 0 0.158397 0 3.694241 0 0 0.128118 0 3.954365 0 0 0.136943 0 3.971739 0 0.494344 0 0.065073 0.122375 0 3.942602 0
146
+ C C97 1 0.74614957 0.03547974 0.23915586 1 0 0.158435 0 3.694238 0 0 0.128169 0 3.954353 0 0 0.136995 0 3.971726 0 0.494369 0 0.065111 0.122427 0 3.942587 0
147
+ C C98 1 0.42909039 0.65715249 0.17802580 1 0 -0.013474 0 3.726127 0 0 -0.043554 0 3.977564 0 0 -0.038156 0 3.99444 0 -0.065616 0 -0.063931 -0.046631 0 3.966189 0
148
+ C C99 1 0.57091284 0.34285144 0.82197584 1 0 -0.013525 0 3.725958 0 0 -0.043594 0 3.97741 0 0 -0.038198 0 3.99429 0 -0.06558 0 -0.063924 -0.046669 0 3.966033 0
149
+ N N100 1 0.24742528 0.38056113 0.11412000 1 0 -0.347943 0 3.058021 0 0 -0.317397 0 3.328435 0 0 -0.329971 0 3.341929 0 -1.204093 0 -0.31356 -0.309178 0 3.319115 0
150
+ N N101 1 0.75257710 0.61944069 0.88588238 1 0 -0.348034 0 3.057945 0 0 -0.317515 0 3.328364 0 0 -0.330075 0 3.341868 0 -1.204065 0 -0.313568 -0.309296 0 3.31905 0
151
+ N N102 1 0.10608531 0.46173346 0.30349380 1 0 -0.356762 0 3.077197 0 0 -0.325119 0 3.348342 0 0 -0.337068 0 3.360994 0 -1.205779 0 -0.320512 -0.317037 0 3.339551 0
152
+ N N103 1 0.89391664 0.53826731 0.69650750 1 0 -0.35676 0 3.07716 0 0 -0.325124 0 3.348312 0 0 -0.337072 0 3.360959 0 -1.205765 0 -0.320503 -0.317042 0 3.339523 0
153
+ N N104 1 0.82792177 0.86382949 0.41763613 1 0 -0.310633 0 3.105278 0 0 -0.2742 0 3.371749 0 0 -0.28606 0 3.387673 0 -1.157301 0 -0.299853 -0.265967 0 3.36085 0
154
+ N N105 1 0.17207378 0.13616498 0.58235956 1 0 -0.310506 0 3.105371 0 0 -0.274047 0 3.371843 0 0 -0.285908 0 3.38777 0 -1.157237 0 -0.29974 -0.265814 0 3.360944 0
155
+ N N106 1 0.67469786 0.08764477 0.82863990 1 0 -0.381944 0 3.192937 0 0 -0.336256 0 3.462601 0 0 -0.356626 0 3.483744 0 -1.241926 0 -0.355239 -0.321687 0 3.44802 0
156
+ N N107 1 0.32530270 0.91235495 0.17135800 1 0 -0.381949 0 3.193079 0 0 -0.336273 0 3.46273 0 0 -0.356645 0 3.483873 0 -1.241824 0 -0.355256 -0.321705 0 3.448151 0
157
+ N N108 1 0.39154854 0.00394733 0.78323596 1 0 -0.396488 0 3.185203 0 0 -0.347943 0 3.454382 0 0 -0.369263 0 3.475537 0 -1.255981 0 -0.356814 -0.333038 0 3.4393 0
158
+ N N109 1 0.60845011 0.99605240 0.21676530 1 0 -0.396535 0 3.185271 0 0 -0.347972 0 3.454437 0 0 -0.369294 0 3.475599 0 -1.256035 0 -0.356842 -0.333061 0 3.439338 0
159
+ O O110 1 0.47075641 0.85722470 0.38908180 1 0 -0.73643 0 2.071279 0 0 -0.681013 0 2.337878 0 0 -0.719345 0 2.331055 0 -1.211026 0 -0.390401 -0.652833 0 2.341114 0
160
+ O O111 1 0.52924343 0.14278028 0.61092256 1 0 -0.736368 0 2.071444 0 0 -0.680956 0 2.338049 0 0 -0.719282 0 2.331219 0 -1.210956 0 -0.390395 -0.652774 0 2.341284 0
161
+ O O112 1 0.41540006 0.68772801 0.44463185 1 0 -0.644192 0 1.984543 0 0 -0.595945 0 2.220608 0 0 -0.627326 0 2.214624 0 -1.174946 0 -0.351392 -0.573085 0 2.223921 0
162
+ O O113 1 0.58460116 0.31227802 0.55537083 1 0 -0.644277 0 1.984441 0 0 -0.595984 0 2.220476 0 0 -0.627372 0 2.2145 0 -1.174949 0 -0.351373 -0.573124 0 2.22379 0
163
+ O O114 1 0.49000138 0.40844137 0.32094339 1 0 -0.600022 0 1.911421 0 0 -0.551169 0 2.120856 0 0 -0.576233 0 2.112511 0 -1.165517 0 -0.304496 -0.533373 0 2.126322 0
164
+ O O115 1 0.50999598 0.59155520 0.67905679 1 0 -0.599976 0 1.911171 0 0 -0.551113 0 2.120628 0 0 -0.57618 0 2.112286 0 -1.16549 0 -0.304454 -0.533318 0 2.126093 0
165
+ O O116 1 0.37373425 0.19717526 0.31480707 1 0 -0.718788 0 2.04348 0 0 -0.669515 0 2.306844 0 0 -0.704895 0 2.298147 0 -1.202345 0 -0.420058 -0.643471 0 2.312064 0
166
+ O O117 1 0.62626407 0.80282131 0.68518962 1 0 -0.718738 0 2.043537 0 0 -0.669442 0 2.306902 0 0 -0.704822 0 2.298212 0 -1.202298 0 -0.420031 -0.6434 0 2.31212 0
167
+ O O118 1 0.26390233 0.88558812 0.52148601 1 0 -0.684687 0 2.013202 0 0 -0.637443 0 2.277865 0 0 -0.671577 0 2.267574 0 -1.201008 0 -0.381 -0.612597 0 2.284116 0
168
+ O O119 1 0.73609049 0.11441371 0.47851210 1 0 -0.684895 0 2.013062 0 0 -0.637579 0 2.277746 0 0 -0.671712 0 2.267454 0 -1.20076 0 -0.381074 -0.612732 0 2.283998 0
169
+ O O120 1 0.27022260 0.98537423 0.40328306 1 0 -0.682321 0 2.043093 0 0 -0.639099 0 2.3122 0 0 -0.672811 0 2.301309 0 -1.200295 0 -0.374206 -0.614652 0 2.318816 0
170
+ O O121 1 0.72977586 0.01462969 0.59671499 1 0 -0.682316 0 2.043152 0 0 -0.63905 0 2.312299 0 0 -0.672767 0 2.301416 0 -1.200261 0 -0.374136 -0.614601 0 2.318914 0
171
+ O O122 1 0.31843333 0.68688245 0.62384645 1 0 -0.849637 0 1.817296 0 0 -0.804509 0 2.001933 0 0 -0.828069 0 1.97567 0 -1.245478 0 -0.604991 -0.787111 0 2.020258 0
172
+ O O123 1 0.68156637 0.31311517 0.37615291 1 0 -0.849607 0 1.817286 0 0 -0.80449 0 2.001938 0 0 -0.828053 0 1.975687 0 -1.245489 0 -0.604999 -0.787093 0 2.02026 0
qmof_database/relaxed_structures/qmof-65b4335.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH12C16O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.65610468
5
+ _cell_length_b 10.58943745
6
+ _cell_length_c 21.49816024
7
+ _cell_angle_alpha 89.79044800
8
+ _cell_angle_beta 90.02028921
9
+ _cell_angle_gamma 102.15669940
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH12C16O9
12
+ _chemical_formula_sum 'Ni4 H48 C64 O36'
13
+ _cell_volume 1703.84205429
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
+ Ni Ni0 1 0.31842632 0.01969174 0.24711389 1 1.205234 -1.556938 0.6111 0.96502 -1.830855 2.220506 -1.548
35
+ Ni Ni1 1 0.18179461 0.98039463 0.74716083 1 1.173675 -0.038894 0.592873 0.929214 0.049432 2.251204 -0.038
36
+ Ni Ni2 1 0.68164181 0.98033539 0.75287329 1 1.206056 -1.557116 0.611254 0.965216 -1.831075 2.220014 -1.548
37
+ Ni Ni3 1 0.81827588 0.01960939 0.25280684 1 1.173803 -0.039172 0.593419 0.929618 0.04945 2.253061 -0.038
38
+ H H4 1 0.54793117 0.65446261 0.23821100 1 0.137169 -5e-05 0.109936 0.121175 1.5e-05 1.028107 0.0
39
+ H H5 1 0.95289649 0.34757879 0.73907039 1 0.148054 -1.2e-05 0.109974 0.121025 2.2e-05 1.024273 0.0
40
+ H H6 1 0.45258467 0.34615669 0.76144495 1 0.140354 -5.1e-05 0.110132 0.1215 1.5e-05 1.026039 0.0
41
+ H H7 1 0.04846218 0.65191734 0.26147321 1 0.146169 -1.3e-05 0.109818 0.120373 2.1e-05 1.025361 0.0
42
+ H H8 1 0.37621377 0.42679109 0.24038885 1 0.09987 -8.2e-05 0.110123 0.115783 -3e-05 0.990858 0.0
43
+ H H9 1 0.12380226 0.57549289 0.74064877 1 0.093162 -7.2e-05 0.110544 0.115659 -2.3e-05 0.990642 0.0
44
+ H H10 1 0.62358736 0.57401459 0.75923293 1 0.094827 -8.3e-05 0.11053 0.116276 -2.9e-05 0.990816 0.0
45
+ H H11 1 0.87718095 0.42401900 0.25991480 1 0.093737 -7.1e-05 0.110641 0.116594 -2.2e-05 0.989829 0.0
46
+ H H12 1 0.65404507 0.22844370 0.53934740 1 0.087546 -0.000291 0.108549 0.111171 -0.000174 0.994465 0.0
47
+ H H13 1 0.84554474 0.77194570 0.03934062 1 0.083914 -0.000307 0.108604 0.110716 -0.000177 0.994269 0.0
48
+ H H14 1 0.34509376 0.77214340 0.46024895 1 0.081643 -0.000298 0.108196 0.11017 -0.000178 0.993998 0.0
49
+ H H15 1 0.15403063 0.22713027 0.96111905 1 0.123947 -0.000293 0.10848 0.110508 -0.000171 0.993509 0.0
50
+ H H16 1 0.83291008 0.32033422 0.63221613 1 0.128293 -0.000213 0.100903 0.107497 -0.000175 1.038127 0.0
51
+ H H17 1 0.66689076 0.67923850 0.13227816 1 0.129615 -0.000198 0.10104 0.107919 -0.000143 1.038656 0.0
52
+ H H18 1 0.16661430 0.67998181 0.36741538 1 0.121271 -0.000208 0.101218 0.10793 -0.000169 1.038763 0.0
53
+ H H19 1 0.33241838 0.31978497 0.86808526 1 0.132629 -0.000205 0.101317 0.108328 -0.00015 1.038018 0.0
54
+ H H20 1 0.96324634 0.55803975 0.63643877 1 0.096322 -7.2e-05 0.102953 0.101203 -4.8e-05 1.00375 0.0
55
+ H H21 1 0.53657745 0.44142692 0.13688011 1 0.093772 -7.1e-05 0.103025 0.101237 -5.3e-05 1.004684 0.0
56
+ H H22 1 0.03678089 0.44215585 0.36321799 1 0.093253 -7e-05 0.103072 0.101488 -4.7e-05 1.004871 0.0
57
+ H H23 1 0.46263470 0.55755546 0.86338752 1 0.097692 -7.1e-05 0.102943 0.101578 -5.4e-05 1.002724 0.0
58
+ H H24 1 0.91644481 0.69967162 0.54812218 1 0.135126 -8.3e-05 0.111403 0.119643 -6.1e-05 0.991441 0.0
59
+ H H25 1 0.58367679 0.30057160 0.04879783 1 0.136823 -4.6e-05 0.111233 0.119435 -2.8e-05 0.99212 0.0
60
+ H H26 1 0.08395563 0.30075449 0.45154742 1 0.078886 -8.6e-05 0.111365 0.119378 -6.1e-05 0.992245 0.0
61
+ H H27 1 0.41577539 0.69853894 0.95149946 1 0.08567 -4.7e-05 0.11108 0.119105 -2.8e-05 0.99234 0.0
62
+ H H28 1 0.60912547 0.09194142 0.17987257 1 0.656263 0.000153 0.293606 0.381964 0.000324 0.963508 0.0
63
+ H H29 1 0.89022092 0.90683217 0.68006748 1 0.657531 1.4e-05 0.293792 0.383015 0.000277 0.961681 0.0
64
+ H H30 1 0.39078674 0.90772764 0.82004654 1 0.656518 0.000161 0.293677 0.381927 0.000326 0.963635 0.0
65
+ H H31 1 0.10986159 0.09385487 0.31968188 1 0.656091 1.1e-05 0.293385 0.38213 0.000271 0.963144 0.0
66
+ H H32 1 0.53222962 0.92511955 0.18821033 1 0.658281 4.3e-05 0.293874 0.38165 0.000294 0.965351 0.0
67
+ H H33 1 0.96711855 0.07362320 0.68822933 1 0.660946 9.2e-05 0.293888 0.381059 0.00027 0.966246 0.0
68
+ H H34 1 0.46779174 0.07450717 0.81188838 1 0.659405 4.1e-05 0.293639 0.381475 0.000296 0.965558 0.0
69
+ H H35 1 0.03333334 0.92677730 0.31180917 1 0.656046 8.2e-05 0.293746 0.380813 0.000272 0.966673 0.0
70
+ H H36 1 0.14552295 0.16733692 0.18695885 1 0.67621 8.5e-05 0.29242 0.385095 -0.000149 0.962113 0.0
71
+ H H37 1 0.35344574 0.83091089 0.68632411 1 0.658898 -0.00019 0.290196 0.382875 -0.000353 0.965483 0.0
72
+ H H38 1 0.85419370 0.83235994 0.81307094 1 0.672898 8.4e-05 0.29201 0.384524 -0.000154 0.962841 0.0
73
+ H H39 1 0.64649619 0.16894812 0.31394650 1 0.658916 -0.000186 0.290111 0.382655 -0.000345 0.965933 0.0
74
+ H H40 1 0.26735421 0.12016609 0.13692760 1 0.62614 -0.000458 0.33095 0.414311 -0.000386 0.851807 0.0
75
+ H H41 1 0.23103075 0.87867064 0.63649165 1 0.617161 -0.000757 0.329608 0.412305 -0.00062 0.854235 -0.001
76
+ H H42 1 0.73127421 0.87902239 0.86291140 1 0.632573 -0.000431 0.330943 0.414066 -0.000386 0.852273 0.0
77
+ H H43 1 0.76897429 0.12143912 0.36388990 1 0.610473 -0.000787 0.329391 0.411884 -0.000635 0.854643 -0.001
78
+ H H44 1 0.48919384 0.87537670 0.31489699 1 0.674315 5.2e-05 0.294689 0.389452 -0.00025 0.952891 0.0
79
+ H H45 1 0.01214432 0.12639106 0.81582307 1 0.6592 -0.000311 0.292796 0.387948 -0.000463 0.955417 0.0
80
+ H H46 1 0.51136417 0.12506065 0.68508194 1 0.656946 4.4e-05 0.294881 0.389485 -0.000253 0.952965 0.0
81
+ H H47 1 0.98792315 0.87391957 0.18381126 1 0.65926 -0.000309 0.292716 0.388195 -0.000457 0.955189 0.0
82
+ H H48 1 0.36869451 0.94199116 0.35795809 1 0.625141 -0.000133 0.333046 0.409856 -0.000131 0.853706 0.0
83
+ H H49 1 0.13327043 0.05920247 0.85855188 1 0.578428 -0.000555 0.331068 0.407025 -0.000434 0.857023 0.0
84
+ H H50 1 0.63320730 0.05934980 0.64213547 1 0.58804 -0.000167 0.333017 0.410377 -0.000126 0.852019 0.0
85
+ H H51 1 0.86759713 0.94160550 0.14094716 1 0.608281 -0.00053 0.331476 0.408718 -0.000444 0.854213 0.0
86
+ C C52 1 0.65416432 0.64610255 0.33064362 1 0.000118 -0.003811 0.000871 -0.038352 -0.002298 3.925512 -0.003
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+ C C57 1 0.94827010 0.40763080 0.77989670 1 0.009412 -0.001853 -0.072483 -0.082257 -0.001065 3.928349 -0.001
92
+ C C58 1 0.44817354 0.40633798 0.72042122 1 -0.06672 0.000154 -0.072675 -0.082089 0.000221 3.927006 0.0
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94
+ C C60 1 0.45669281 0.46674559 0.28037725 1 -0.015606 -0.002589 -0.07225 -0.086256 -0.00147 3.941039 -0.002
95
+ C C61 1 0.04340445 0.53519822 0.78072069 1 -0.000291 -0.000215 -0.071025 -0.082251 -4e-05 3.93702 0.0
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97
+ C C63 1 0.95726730 0.46437412 0.21978233 1 -0.01248 -0.000255 -0.071823 -0.085346 -6.4e-05 3.937481 0.0
98
+ C C64 1 0.46589651 0.38797870 0.33208828 1 -0.079518 -0.003866 0.00733 -0.021124 -0.002314 3.921631 -0.003
99
+ C C65 1 0.03385632 0.61380895 0.83220343 1 0.013192 -0.004022 0.00619 -0.023232 -0.002435 3.920434 -0.003
100
+ C C66 1 0.53396454 0.61259031 0.66749975 1 0.016289 -0.003824 0.007453 -0.02216 -0.002286 3.921164 -0.003
101
+ C C67 1 0.96620417 0.38599538 0.16818678 1 0.012509 -0.004012 0.007335 -0.020395 -0.002429 3.920771 -0.003
102
+ C C68 1 0.71462738 0.33107775 0.54206637 1 -0.00752 -0.000452 -0.074277 -0.079933 -0.00032 3.937361 0.0
103
+ C C69 1 0.78511523 0.66925765 0.04214638 1 0.064913 -0.000273 -0.073227 -0.077318 -0.000215 3.933122 0.0
104
+ C C70 1 0.28483854 0.66945770 0.45756075 1 0.011743 -0.000453 -0.073652 -0.0776 -0.000322 3.932748 0.0
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109
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110
+ C C76 1 0.88733574 0.51584760 0.59592798 1 -0.040236 -0.000387 -0.075827 -0.059597 -0.000212 3.961363 0.0
111
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112
+ C C78 1 0.11257188 0.48449698 0.40371562 1 -0.046913 -0.000387 -0.07586 -0.060512 -0.000213 3.96334 0.0
113
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114
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115
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116
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117
+ C C83 1 0.36214865 0.59490035 0.95318177 1 -0.030182 -0.000163 -0.070519 -0.074543 -9.3e-05 3.937025 0.0
118
+ C C84 1 0.73903966 0.63103530 0.44252867 1 0.879395 -0.000194 0.1554 0.338677 -8.3e-05 4.03508 0.0
119
+ C C85 1 0.76093375 0.37000904 0.94317386 1 0.877152 -0.000539 0.15583 0.33946 -0.000272 4.031936 0.0
120
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121
+ C C87 1 0.23921967 0.62933259 0.05715165 1 0.874167 -0.000543 0.155851 0.339912 -0.000275 4.032241 0.0
122
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123
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124
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125
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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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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
+ C C115 1 0.27164838 0.77597876 0.17648116 1 1.579834 -0.000955 0.228501 0.601408 -0.000745 4.1657 0.0
150
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151
+ O O117 1 0.96343208 0.76755888 0.93144809 1 -1.05833 -0.001229 -0.256398 -0.397174 -0.000657 2.101772 -0.001
152
+ O O118 1 0.46364563 0.76693159 0.56793899 1 -1.053037 -0.001696 -0.256008 -0.396423 -0.000857 2.101692 -0.001
153
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154
+ O O120 1 0.77654713 0.74983907 0.44785367 1 -1.038397 -0.000305 -0.249487 -0.3723 -0.000147 2.081055 0.0
155
+ O O121 1 0.72342743 0.25117726 0.94877635 1 -1.021155 -0.000958 -0.249787 -0.372242 -0.000502 2.081366 -0.001
156
+ O O122 1 0.22351284 0.25066886 0.55173491 1 -1.030715 -0.000297 -0.249167 -0.37184 -0.000142 2.080427 0.0
157
+ O O123 1 0.27698311 0.74814600 0.05148453 1 -1.012964 -0.000969 -0.249312 -0.371941 -0.00051 2.080828 -0.001
158
+ O O124 1 0.93914963 0.78852795 0.32665206 1 -1.148423 -0.002835 -0.287718 -0.500389 -0.001527 2.221284 -0.003
159
+ O O125 1 0.56172582 0.21223109 0.82730498 1 -1.140283 -0.000623 -0.289877 -0.50422 0.000121 2.217529 -0.001
160
+ O O126 1 0.06134347 0.21169264 0.67317031 1 -1.145106 -0.00283 -0.28842 -0.501005 -0.001524 2.219124 -0.003
161
+ O O127 1 0.43839940 0.78743317 0.17305745 1 -1.14177 -0.000605 -0.289948 -0.503809 0.000131 2.22035 0.0
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163
+ O O129 1 0.80638273 0.13232655 0.80709603 1 -1.165761 -0.052339 -0.312006 -0.584219 -0.030843 2.409263 -0.048
164
+ O O130 1 0.30518393 0.13112022 0.69440133 1 -1.152777 -0.017421 -0.308011 -0.570607 -0.009946 2.420815 -0.015
165
+ O O131 1 0.19361027 0.86729681 0.19313107 1 -1.163409 -0.052395 -0.312381 -0.584434 -0.030888 2.409546 -0.048
166
+ O O132 1 0.20296366 0.22340126 0.34595605 1 -1.147494 -0.000579 -0.287886 -0.490625 0.000169 2.178213 0.0
167
+ O O133 1 0.29668037 0.77803844 0.84660216 1 -1.160778 -0.002897 -0.286106 -0.488429 -0.001563 2.179987 -0.003
168
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169
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172
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173
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184
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qmof_database/relaxed_structures/qmof-65f536b.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH14C15(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.09550406
5
+ _cell_length_b 9.22848515
6
+ _cell_length_c 10.50292433
7
+ _cell_angle_alpha 111.74142941
8
+ _cell_angle_beta 93.34738743
9
+ _cell_angle_gamma 103.99911282
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH14C15(NO2)2
12
+ _chemical_formula_sum 'Cu2 H28 C30 N4 O8'
13
+ _cell_volume 697.60142759
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 0.64755383 0.97787151 0.64815664 1 0.731113 0.77492 -0.748235 2.25407 -0.563
33
+ Cu Cu1 1 0.35244549 0.02212096 0.35184759 1 0.7311 0.77473 0.748235 2.25426 0.563
34
+ H H2 1 0.86343707 0.94009986 0.42705143 1 0.123387 0.101975 -0.000899 1.012764 -0.002
35
+ H H3 1 0.13656430 0.05990362 0.57294795 1 0.123368 0.101963 0.000899 1.012793 0.002
36
+ H H4 1 0.87054827 0.73524598 0.20278667 1 0.109841 0.120872 -0.000405 1.030493 0.0
37
+ H H5 1 0.12945728 0.26474283 0.79721086 1 0.109868 0.120917 0.000405 1.03044 0.0
38
+ H H6 1 0.83926285 0.56345016 0.00194084 1 0.11151 0.119883 -0.000632 1.004008 -0.001
39
+ H H7 1 0.16074640 0.43655443 0.99806968 1 0.111576 0.120016 0.000631 1.003961 0.001
40
+ H H8 1 0.83088938 0.32981239 0.78209070 1 0.121595 0.103978 -0.000982 1.01384 -0.002
41
+ H H9 1 0.16911706 0.67019961 0.21790979 1 0.121618 0.103991 0.000982 1.013833 0.002
42
+ H H10 1 0.45760099 0.01455338 0.88011877 1 0.12185 0.097083 -0.000781 1.030679 -0.002
43
+ H H11 1 0.54240253 0.98544526 0.11987243 1 0.121851 0.097173 0.000781 1.030576 0.002
44
+ H H12 1 0.44605256 0.22905897 0.10364872 1 0.112771 0.138199 -0.000389 1.050464 0.0
45
+ H H13 1 0.55394423 0.77093355 0.89634972 1 0.112757 0.138137 0.000389 1.050669 0.0
46
+ H H14 1 0.43271079 0.40751679 0.27235232 1 0.111093 0.135865 -0.000455 1.051945 -0.001
47
+ H H15 1 0.56728772 0.59247328 0.72764536 1 0.11109 0.135886 0.000455 1.05202 0.001
48
+ H H16 1 0.44996690 0.63042811 0.49744940 1 0.119811 0.089048 -0.000817 1.018709 -0.001
49
+ H H17 1 0.55003675 0.36957044 0.50255605 1 0.119851 0.089104 0.000816 1.018744 0.001
50
+ H H18 1 0.88811670 0.41479298 0.48272961 1 0.100251 0.113716 0.000121 1.00108 0.0
51
+ H H19 1 0.11188910 0.58520429 0.51728122 1 0.100244 0.113631 -0.000121 1.001246 0.0
52
+ H H20 1 0.00753102 0.27549824 0.46776067 1 0.094796 0.113931 0.000501 1.000651 0.0
53
+ H H21 1 0.99247402 0.72449302 0.53223576 1 0.094789 0.113865 -0.000501 1.000671 0.0
54
+ H H22 1 0.00365886 0.36845957 0.26643257 1 0.087013 0.081243 -5.4e-05 0.98422 0.0
55
+ H H23 1 0.99633898 0.63155245 0.73357237 1 0.087039 0.081258 5.4e-05 0.984246 0.0
56
+ H H24 1 0.77735022 0.27963744 0.22584811 1 0.083131 0.075184 0.000654 1.041012 0.001
57
+ H H25 1 0.22263859 0.72037701 0.77416776 1 0.083154 0.075232 -0.000654 1.041026 -0.001
58
+ H H26 1 0.82386437 0.00468707 0.18070460 1 0.091578 0.106067 7.1e-05 1.01421 0.0
59
+ H H27 1 0.17611950 0.99532024 0.81928491 1 0.091545 0.106003 -7.1e-05 1.014377 0.0
60
+ H H28 1 0.91712548 0.09459936 0.06891337 1 0.096756 0.118375 0.000743 0.983921 0.001
61
+ H H29 1 0.08285637 0.90542135 0.93108431 1 0.096742 0.118304 -0.000743 0.983881 -0.001
62
+ C C30 1 0.76877943 0.82132375 0.38859991 1 0.052458 0.107932 4e-06 3.910474 0.001
63
+ C C31 1 0.23121885 0.17867364 0.61139924 1 0.052445 0.10788 -4e-06 3.910701 -0.001
64
+ C C32 1 0.77067111 0.70269530 0.26041388 1 -0.077057 -0.161971 -0.003603 3.903073 -0.004
65
+ C C33 1 0.22932542 0.29729234 0.73958293 1 -0.077089 -0.161984 0.003602 3.90311 0.004
66
+ C C34 1 0.64878735 0.54918415 0.21193455 1 0.013138 0.102895 0.002192 3.959853 0.002
67
+ C C35 1 0.35121692 0.45080470 0.78805819 1 0.013109 0.102841 -0.002193 3.959383 -0.002
68
+ C C36 1 0.64551125 0.41842989 0.07647477 1 0.014045 0.102476 0.002198 3.97024 0.002
69
+ C C37 1 0.35449134 0.58157717 0.92353632 1 0.014111 0.102569 -0.0022 3.97 -0.002
70
+ C C38 1 0.75330302 0.44390980 0.98199589 1 -0.080632 -0.172877 -0.00373 3.932621 -0.004
71
+ C C39 1 0.24669285 0.55608757 0.01800982 1 -0.080789 -0.173195 0.003729 3.932805 0.004
72
+ C C40 1 0.75071554 0.31510312 0.85877288 1 0.048153 0.093031 -0.000537 3.924835 0.0
73
+ C C41 1 0.24928135 0.68489797 0.14122268 1 0.048214 0.093242 0.000536 3.924662 0.0
74
+ C C42 1 0.54074869 0.13815337 0.91327508 1 0.049324 0.09478 0.000194 3.926328 0.001
75
+ C C43 1 0.45925320 0.86184407 0.08671375 1 0.049346 0.094695 -0.000193 3.926258 -0.001
76
+ C C44 1 0.53586595 0.26026387 0.03814491 1 -0.078354 -0.172126 -0.003659 3.901585 -0.004
77
+ C C45 1 0.46414045 0.73973594 0.96185154 1 -0.078435 -0.172191 0.003658 3.901974 0.004
78
+ C C46 1 0.53147985 0.52303781 0.30034388 1 -0.079265 -0.169881 -0.003341 3.894482 -0.004
79
+ C C47 1 0.46852494 0.47696079 0.69965116 1 -0.079279 -0.169842 0.00334 3.89463 0.004
80
+ C C48 1 0.53839593 0.64790593 0.42690747 1 0.046785 0.100332 0.000233 3.93943 0.001
81
+ C C49 1 0.46160594 0.35209510 0.57309208 1 0.046737 0.100198 -0.000233 3.939554 -0.001
82
+ C C50 1 0.73470732 0.18119498 0.44558509 1 0.20399 0.625771 0.000673 4.179197 -0.002
83
+ C C51 1 0.26530462 0.81880228 0.55442216 1 0.203998 0.625859 -0.000673 4.179681 0.002
84
+ C C52 1 0.89173304 0.29024689 0.41982947 1 -0.169465 -0.29652 0.007186 3.913098 0.008
85
+ C C53 1 0.10827113 0.70974919 0.58017900 1 -0.169472 -0.29636 -0.007187 3.91305 -0.008
86
+ C C54 1 0.89822213 0.26927399 0.26945402 1 -0.168923 -0.099046 0.000666 3.945349 0.0
87
+ C C55 1 0.10177872 0.73073554 0.73055497 1 -0.168958 -0.099118 -0.000667 3.945611 0.0
88
+ C C56 1 0.92485999 0.10593342 0.17716761 1 -0.170673 -0.291002 0.008227 3.896289 0.009
89
+ C C57 1 0.07513535 0.89406284 0.82282058 1 -0.170611 -0.290762 -0.008226 3.896325 -0.009
90
+ C C58 1 0.10138815 0.09526889 0.22389054 1 0.191508 0.611465 1.3e-05 4.189089 -0.003
91
+ C C59 1 0.89860205 0.90473469 0.77610274 1 0.191448 0.611423 -1.3e-05 4.189176 0.003
92
+ N N60 1 0.65277260 0.79611996 0.47046824 1 -0.343335 -0.229659 -0.056307 3.614045 -0.071
93
+ N N61 1 0.34722692 0.20387742 0.52953191 1 -0.343272 -0.229499 0.056305 3.613908 0.071
94
+ N N62 1 0.64606648 0.16401727 0.82468034 1 -0.340859 -0.20591 -0.059046 3.583456 -0.074
95
+ N N63 1 0.35392982 0.83598991 0.17531817 1 -0.340849 -0.205905 0.059042 3.583106 0.074
96
+ O O64 1 0.74452573 0.16704064 0.56006736 1 -0.331002 -0.605246 -0.002567 2.353574 -0.004
97
+ O O65 1 0.25550037 0.83295045 0.43993648 1 -0.330933 -0.605268 0.002566 2.353825 0.004
98
+ O O66 1 0.60141066 0.11889236 0.34997346 1 -0.328125 -0.572548 0.059653 2.422084 0.082
99
+ O O67 1 0.39858809 0.88110619 0.65003657 1 -0.328196 -0.572643 -0.059644 2.422391 -0.082
100
+ O O68 1 0.10189042 0.99527176 0.28376939 1 -0.328308 -0.55402 0.074955 2.287842 0.103
101
+ O O69 1 0.89810093 0.00473546 0.71622799 1 -0.32836 -0.554102 -0.074954 2.288065 -0.103
102
+ O O70 1 0.23521410 0.18437180 0.20731521 1 -0.339872 -0.598122 0.000187 2.176304 0.002
103
+ O O71 1 0.76476937 0.81561851 0.79265817 1 -0.339784 -0.598137 -0.000185 2.176421 -0.002
qmof_database/relaxed_structures/qmof-65f8632.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H4Pb(C2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.07425289
5
+ _cell_length_b 8.25020610
6
+ _cell_length_c 8.91668420
7
+ _cell_angle_alpha 89.99978642
8
+ _cell_angle_beta 89.99999737
9
+ _cell_angle_gamma 90.00007535
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H4Pb(C2O3)2
12
+ _chemical_formula_sum 'H16 Pb4 C16 O24'
13
+ _cell_volume 593.97823451
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
+ H H0 1 0.28363459 0.85032568 0.97422192 1 0.093042 0 0.117721 0.083334 0 0.990214 0
35
+ H H1 1 0.21636883 0.35032695 0.02577860 1 0.093059 0 0.117712 0.083342 0 0.990228 0
36
+ H H2 1 0.71636290 0.64967455 0.47422217 1 0.093059 0 0.117709 0.083321 0 0.990247 0
37
+ H H3 1 0.78363587 0.14966905 0.52577725 1 0.093033 0 0.117701 0.083321 0 0.990243 0
38
+ H H4 1 0.37755409 0.86085010 0.22759235 1 0.133129 0 0.118267 0.079047 0 1.030649 0
39
+ H H5 1 0.12244304 0.36084807 0.77241153 1 0.133141 0 0.118241 0.079017 0 1.030594 0
40
+ H H6 1 0.62244465 0.63914965 0.72758877 1 0.133181 0 0.11825 0.079019 0 1.03069 0
41
+ H H7 1 0.87755298 0.13914842 0.27240841 1 0.133022 0 0.118277 0.07901 0 1.030704 0
42
+ H H8 1 0.24164059 0.59293818 0.91005684 1 0.641577 0 0.296602 0.350567 0 0.992302 0
43
+ H H9 1 0.25836154 0.09293701 0.08994598 1 0.641579 0 0.296611 0.35056 0 0.992307 0
44
+ H H10 1 0.75835814 0.90706377 0.41005255 1 0.641534 0 0.296594 0.350585 0 0.99223 0
45
+ H H11 1 0.74163820 0.40706213 0.58994346 1 0.641567 0 0.296572 0.35052 0 0.99242 0
46
+ H H12 1 0.12789127 0.61757571 0.28734554 1 0.649686 0 0.298297 0.344166 0 0.998658 0
47
+ H H13 1 0.37210940 0.11757583 0.71265503 1 0.649676 0 0.298318 0.344184 0 0.99862 0
48
+ H H14 1 0.87210995 0.88242357 0.78735087 1 0.649692 0 0.298291 0.344195 0 0.998642 0
49
+ H H15 1 0.62788787 0.38242113 0.21264963 1 0.649687 0 0.298287 0.344166 0 0.998691 0
50
+ Pb Pb16 1 0.84438016 0.54731097 0.99383461 1 1.500439 0 0.665668 1.19763 0 1.786967 0
51
+ Pb Pb17 1 0.65562205 0.04731047 0.00616259 1 1.50041 0 0.665665 1.197624 0 1.786959 0
52
+ Pb Pb18 1 0.15562971 0.95268669 0.49384379 1 1.500414 0 0.665706 1.197673 0 1.786901 0
53
+ Pb Pb19 1 0.34437894 0.45269053 0.50616456 1 1.500414 0 0.665709 1.197651 0 1.786892 0
54
+ C C20 1 0.06687016 0.87907011 0.11251483 1 1.591693 0 0.211539 0.561879 0 4.174714 0
55
+ C C21 1 0.43313052 0.37906836 0.88748456 1 1.591694 0 0.211483 0.561828 0 4.174902 0
56
+ C C22 1 0.93312240 0.62093175 0.61251460 1 1.591427 0 0.21171 0.562319 0 4.174707 0
57
+ C C23 1 0.56687292 0.12093087 0.38748594 1 1.591436 0 0.211619 0.562135 0 4.174714 0
58
+ C C24 1 0.21305011 0.77643011 0.05476915 1 0.472309 0 -0.005624 0.040683 0 3.883268 0
59
+ C C25 1 0.28695154 0.27642743 0.94523138 1 0.472317 0 -0.005671 0.040542 0 3.883402 0
60
+ C C26 1 0.78694493 0.72357220 0.55476779 1 0.472285 0 -0.005644 0.040559 0 3.883264 0
61
+ C C27 1 0.71305314 0.22356893 0.44523049 1 0.472308 0 -0.005604 0.040638 0 3.883311 0
62
+ C C28 1 0.32147019 0.74451463 0.19439841 1 0.430665 0 -0.009766 0.016585 0 3.889321 0
63
+ C C29 1 0.17852927 0.24451178 0.80560213 1 0.430764 0 -0.009723 0.016753 0 3.889078 0
64
+ C C30 1 0.67852731 0.75548780 0.69440266 1 0.43052 0 -0.009797 0.016709 0 3.889137 0
65
+ C C31 1 0.82147170 0.25548688 0.30559674 1 0.430678 0 -0.009758 0.016747 0 3.889205 0
66
+ C C32 1 0.46993894 0.63390018 0.16625792 1 1.578302 0 0.220861 0.590193 0 4.127004 0
67
+ C C33 1 0.03006281 0.13389660 0.83374489 1 1.578276 0 0.220891 0.590204 0 4.126884 0
68
+ C C34 1 0.53006104 0.86610489 0.66625990 1 1.57895 0 0.220926 0.590255 0 4.126672 0
69
+ C C35 1 0.96993816 0.36610305 0.33374060 1 1.578798 0 0.220855 0.590164 0 4.126882 0
70
+ O O36 1 0.92072402 0.82550795 0.10185166 1 -1.170043 0 -0.280663 -0.539402 0 2.277661 0
71
+ O O37 1 0.57927680 0.32550687 0.89814997 1 -1.170074 0 -0.280636 -0.539372 0 2.277781 0
72
+ O O38 1 0.07926111 0.67449035 0.60185146 1 -1.169847 0 -0.280817 -0.539648 0 2.278086 0
73
+ O O39 1 0.42073283 0.17449107 0.39815246 1 -1.169951 0 -0.280737 -0.539557 0 2.277927 0
74
+ O O40 1 0.10541897 0.01323475 0.17469274 1 -1.197808 0 -0.307632 -0.575135 0 2.272397 0
75
+ O O41 1 0.39458143 0.51323351 0.82530897 1 -1.197775 0 -0.307596 -0.575104 0 2.272435 0
76
+ O O42 1 0.89457210 0.48676009 0.67469356 1 -1.197643 0 -0.307664 -0.575315 0 2.27229 0
77
+ O O43 1 0.60542473 0.98676304 0.32530691 1 -1.197595 0 -0.307672 -0.575282 0 2.272304 0
78
+ O O44 1 0.15486209 0.63371213 0.98374566 1 -1.180562 0 -0.385018 -0.521294 0 2.415608 0
79
+ O O45 1 0.34513842 0.13371132 0.01625490 1 -1.180596 0 -0.38499 -0.521247 0 2.415709 0
80
+ O O46 1 0.84513416 0.86628682 0.48373913 1 -1.180518 0 -0.384966 -0.521299 0 2.415554 0
81
+ O O47 1 0.65486256 0.36628596 0.51625576 1 -1.180546 0 -0.384995 -0.521276 0 2.415729 0
82
+ O O48 1 0.22308486 0.69236700 0.31818995 1 -1.175153 0 -0.36556 -0.529576 0 2.479231 0
83
+ O O49 1 0.27691634 0.19236747 0.68181172 1 -1.175223 0 -0.365583 -0.529624 0 2.479154 0
84
+ O O50 1 0.77691759 0.80762719 0.81819194 1 -1.175284 0 -0.365511 -0.52964 0 2.4792 0
85
+ O O51 1 0.72307969 0.30762731 0.18180857 1 -1.175264 0 -0.365518 -0.529594 0 2.479166 0
86
+ O O52 1 0.57854069 0.68793011 0.07691192 1 -1.177273 0 -0.284647 -0.555819 0 2.254661 0
87
+ O O53 1 0.92146515 0.18792795 0.92309310 1 -1.17719 0 -0.284673 -0.555821 0 2.254672 0
88
+ O O54 1 0.42146549 0.81207566 0.57691392 1 -1.177611 0 -0.284632 -0.555789 0 2.254638 0
89
+ O O55 1 0.07853334 0.31207707 0.42308773 1 -1.177537 0 -0.284587 -0.555722 0 2.25469 0
90
+ O O56 1 0.47676745 0.49910210 0.23639948 1 -1.190026 0 -0.290062 -0.542843 0 2.274925 0
91
+ O O57 1 0.02322962 0.99909946 0.76360101 1 -1.190044 0 -0.290059 -0.54289 0 2.274934 0
92
+ O O58 1 0.52322857 0.00090316 0.73640714 1 -1.190139 0 -0.290124 -0.542935 0 2.274826 0
93
+ O O59 1 0.97676788 0.50090121 0.26359007 1 -1.190065 0 -0.290153 -0.542939 0 2.274851 0
qmof_database/relaxed_structures/qmof-7616b2d.cif ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Al2H6C18(SO4)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.97482246
5
+ _cell_length_b 16.14730352
6
+ _cell_length_c 16.14763954
7
+ _cell_angle_alpha 119.99968815
8
+ _cell_angle_beta 90.00349507
9
+ _cell_angle_gamma 89.99819624
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Al2H6C18(SO4)3
12
+ _chemical_formula_sum 'Al2 H6 C18 S3 O12'
13
+ _cell_volume 897.55027784
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 0.05386838 0.49999567 0.49999558 1 2.504422 0 0.426445 1.596718 0 2.564244 0
35
+ Al Al1 1 0.94607969 0.16665912 0.83333723 1 2.504383 0 0.426309 1.59631 0 2.56484 0
36
+ H H2 1 0.45294487 0.10201185 0.52967233 1 0.113609 0 0.115228 0.129453 0 0.977016 0
37
+ H H3 1 0.54733369 0.19634073 0.43535550 1 0.113936 0 0.115207 0.129517 0 0.976668 0
38
+ H H4 1 0.45275552 0.92765149 0.89797210 1 0.143535 0 0.115207 0.129524 0 0.976917 0
39
+ H H5 1 0.54709242 0.73899523 0.80365781 1 0.118065 0 0.11519 0.129385 0 0.976702 0
40
+ H H6 1 0.45294436 0.47032674 0.07233076 1 0.112032 0 0.115173 0.129303 0 0.97673 0
41
+ H H7 1 0.54727028 0.56464654 0.26098145 1 0.15967 0 0.115242 0.12954 0 0.977008 0
42
+ C C8 1 0.55142788 0.45521843 0.35655059 1 1.600131 0 0.275435 0.675003 0 4.082411 0
43
+ C C9 1 0.55144980 0.40134071 0.54479909 1 1.607337 0 0.275559 0.675227 0 4.081553 0
44
+ C C10 1 0.55145324 0.64345990 0.59866313 1 1.634796 0 0.275491 0.675135 0 4.081637 0
45
+ C C11 1 0.44849509 0.21145991 0.73467742 1 1.606498 0 0.275257 0.674851 0 4.082293 0
46
+ C C12 1 0.44857201 0.26532787 0.97678857 1 1.634735 0 0.275595 0.675299 0 4.081402 0
47
+ C C13 1 0.44851914 0.02321125 0.78854398 1 1.599856 0 0.275357 0.67498 0 4.082463 0
48
+ C C14 1 0.46226074 0.23966640 0.66056526 1 -0.253417 0 -0.015229 -0.115874 0 3.958175 0
49
+ C C15 1 0.47307060 0.17930524 0.56264691 1 -0.000596 0 -0.095074 -0.112084 0 4.006013 0
50
+ C C16 1 0.52707106 0.22931759 0.51266180 1 0.08179 0 -0.094785 -0.112135 0 4.005876 0
51
+ C C17 1 0.53768899 0.32723588 0.57301856 1 -0.254305 0 -0.015327 -0.115937 0 3.958591 0
52
+ C C18 1 0.46236694 0.92089754 0.76032054 1 -0.152712 0 -0.01535 -0.116142 0 3.958751 0
53
+ C C19 1 0.47297361 0.88333169 0.82067799 1 -0.010848 0 -0.094774 -0.112013 0 4.006113 0
54
+ C C20 1 0.52696628 0.78334258 0.77069569 1 -0.067028 0 -0.094996 -0.112033 0 4.005885 0
55
+ C C21 1 0.53772181 0.74578316 0.67277086 1 -0.183822 0 -0.015236 -0.115883 0 3.958456 0
56
+ C C22 1 0.46233532 0.33942954 0.07910228 1 -0.183393 0 -0.015194 -0.115956 0 3.958642 0
57
+ C C23 1 0.47306866 0.43735405 0.11666594 1 0.054837 0 -0.095005 -0.111866 0 4.005917 0
58
+ C C24 1 0.52707773 0.48735168 0.21665329 1 -0.143111 0 -0.094889 -0.112276 0 4.006081 0
59
+ C C25 1 0.53769311 0.42699155 0.25422534 1 -0.152094 0 -0.015286 -0.115817 0 3.958287 0
60
+ S S26 1 0.49992389 0.35749520 0.69084031 1 0.317908 0 0.105315 0.157396 0 2.829394 0
61
+ S S27 1 0.50010309 0.83334591 0.64250196 1 0.279808 0 0.10541 0.157546 0 2.829648 0
62
+ S S28 1 0.49999013 0.30916856 0.16666144 1 0.279139 0 0.105365 0.157445 0 2.829802 0
63
+ O O29 1 0.79004648 0.59382731 0.60444199 1 -1.25301 0 -0.233557 -0.585833 0 2.341423 0
64
+ O O30 1 0.79001970 0.51063177 0.40617056 1 -1.253902 0 -0.233639 -0.585812 0 2.341762 0
65
+ O O31 1 0.79002501 0.39555221 0.48938357 1 -1.251477 0 -0.233679 -0.585973 0 2.341331 0
66
+ O O32 1 0.32156539 0.61182272 0.53475537 1 -1.260846 0 -0.241765 -0.601724 0 2.344698 0
67
+ O O33 1 0.32155509 0.46523936 0.57706013 1 -1.250069 0 -0.241653 -0.601665 0 2.344998 0
68
+ O O34 1 0.32156203 0.42294272 0.38816930 1 -1.263461 0 -0.24164 -0.601581 0 2.345202 0
69
+ O O35 1 0.20994861 0.07282411 0.84395448 1 -1.253472 0 -0.233516 -0.585609 0 2.341791 0
70
+ O O36 1 0.20989363 0.15604749 0.72888643 1 -1.251602 0 -0.233408 -0.585492 0 2.341621 0
71
+ O O37 1 0.20991329 0.27111170 0.92717085 1 -1.253066 0 -0.233669 -0.585915 0 2.341084 0
72
+ O O38 1 0.67836987 0.05484738 0.75627425 1 -1.263711 0 -0.241713 -0.60171 0 2.345157 0
73
+ O O39 1 0.67841648 0.20141468 0.94515515 1 -1.260995 0 -0.241756 -0.60167 0 2.344876 0
74
+ O O40 1 0.67834516 0.24372287 0.79858738 1 -1.249551 0 -0.241645 -0.601632 0 2.345174 0
qmof_database/relaxed_structures/qmof-7cb5013.cif ADDED
@@ -0,0 +1,387 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H76C54(N19O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.01024999
5
+ _cell_length_b 14.56883448
6
+ _cell_length_c 22.69370195
7
+ _cell_angle_alpha 90.00005406
8
+ _cell_angle_beta 89.99991722
9
+ _cell_angle_gamma 97.82588976
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H76C54(N19O3)2
12
+ _chemical_formula_sum 'Cd6 H152 C108 N76 O12'
13
+ _cell_volume 3606.31404333
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.00000182 0.00000001 0.00000044 1 1.243966 0 0.820969 0.671501 0 2.539969 0
35
+ Cd Cd1 1 0.00000020 0.49999742 0.49999930 1 1.243894 0 0.820929 0.671517 0 2.539918 0
36
+ Cd Cd2 1 0.86055845 0.78039989 0.07239445 1 1.256934 0 0.802086 0.745864 0 2.363295 0
37
+ Cd Cd3 1 0.13944370 0.71959937 0.57239597 1 1.256953 0 0.802063 0.745876 0 2.363249 0
38
+ Cd Cd4 1 0.13944672 0.21960429 0.92760671 1 1.257022 0 0.802087 0.74588 0 2.36311 0
39
+ Cd Cd5 1 0.86055643 0.28039647 0.42760608 1 1.256979 0 0.802072 0.7458 0 2.363285 0
40
+ H H6 1 0.91703622 0.31477161 0.29194596 1 0.118404 0 0.112921 0.073674 0 1.071104 0
41
+ H H7 1 0.08295978 0.18522755 0.79194618 1 0.118337 0 0.112929 0.073717 0 1.071183 0
42
+ H H8 1 0.08296859 0.68523050 0.70805520 1 0.118398 0 0.11291 0.073664 0 1.071169 0
43
+ H H9 1 0.91703706 0.81477035 0.20805587 1 0.118399 0 0.112915 0.073672 0 1.071151 0
44
+ H H10 1 0.93472317 0.22865334 0.19741618 1 0.09941 0 0.113707 0.122105 0 1.007361 0
45
+ H H11 1 0.06527591 0.27134087 0.69741514 1 0.099301 0 0.113781 0.12222 0 1.007352 0
46
+ H H12 1 0.06528435 0.77134325 0.80258675 1 0.099424 0 0.113794 0.122207 0 1.00722 0
47
+ H H13 1 0.93472296 0.72865288 0.30258559 1 0.09939 0 0.113741 0.122188 0 1.007253 0
48
+ H H14 1 0.81426347 0.97539032 0.29313683 1 0.113398 0 0.111483 0.127049 0 1.037265 0
49
+ H H15 1 0.18573636 0.52460437 0.79313423 1 0.113519 0 0.111455 0.126963 0 1.037259 0
50
+ H H16 1 0.18573246 0.02460757 0.70686478 1 0.113396 0 0.111488 0.1271 0 1.037317 0
51
+ H H17 1 0.81426412 0.47539355 0.20686165 1 0.113415 0 0.111503 0.127074 0 1.037344 0
52
+ H H18 1 0.80209289 0.07207179 0.38265789 1 0.12027 0 0.114544 0.084394 0 1.043142 0
53
+ H H19 1 0.19791082 0.42792615 0.88265684 1 0.120348 0 0.11455 0.084424 0 1.043158 0
54
+ H H20 1 0.19790737 0.92793028 0.61734284 1 0.120374 0 0.114514 0.084339 0 1.043075 0
55
+ H H21 1 0.80209582 0.57207596 0.11734036 1 0.12014 0 0.114582 0.084521 0 1.043161 0
56
+ H H22 1 0.68960858 0.92860086 0.05094808 1 0.109878 0 0.113823 0.075462 0 1.037655 0
57
+ H H23 1 0.31039213 0.57139490 0.55096349 1 0.109785 0 0.113774 0.075443 0 1.037614 0
58
+ H H24 1 0.31039237 0.07139983 0.94904340 1 0.109813 0 0.113779 0.075433 0 1.037622 0
59
+ H H25 1 0.68960946 0.42859887 0.44904958 1 0.109935 0 0.11381 0.075445 0 1.037557 0
60
+ H H26 1 0.47196664 0.95949153 0.04936799 1 0.11714 0 0.114928 0.124487 0 1.00565 0
61
+ H H27 1 0.52803041 0.54049867 0.54938323 1 0.117108 0 0.114928 0.124495 0 1.005668 0
62
+ H H28 1 0.52803328 0.04050846 0.95062260 1 0.117264 0 0.114904 0.124457 0 1.005778 0
63
+ H H29 1 0.47196693 0.45948608 0.45063292 1 0.117205 0 0.114881 0.124363 0 1.005783 0
64
+ H H30 1 0.36826191 0.68094377 0.11518797 1 0.134697 0 0.11331 0.12867 0 1.022577 0
65
+ H H31 1 0.63174194 0.81905555 0.61518523 1 0.134672 0 0.113275 0.128617 0 1.022576 0
66
+ H H32 1 0.63174768 0.31905974 0.88481232 1 0.134903 0 0.113297 0.128642 0 1.022435 0
67
+ H H33 1 0.36825977 0.18093892 0.38481285 1 0.134938 0 0.113329 0.12867 0 1.022525 0
68
+ H H34 1 0.58821434 0.66138828 0.11343145 1 0.104142 0 0.118498 0.087069 0 0.989428 0
69
+ H H35 1 0.41179306 0.83861591 0.61342932 1 0.104309 0 0.118513 0.087067 0 0.989426 0
70
+ H H36 1 0.41179651 0.33861732 0.88656972 1 0.104242 0 0.118522 0.087063 0 0.989426 0
71
+ H H37 1 0.58821187 0.16138688 0.38656656 1 0.10407 0 0.11852 0.087028 0 0.989474 0
72
+ H H38 1 0.76872645 0.45569338 0.88978153 1 0.083346 0 0.100384 0.08111 0 1.028308 0
73
+ H H39 1 0.23126008 0.04430515 0.38977812 1 0.083411 0 0.100368 0.081071 0 1.028294 0
74
+ H H40 1 0.23127203 0.54431422 0.11022184 1 0.083227 0 0.100324 0.080971 0 1.028279 0
75
+ H H41 1 0.76872757 0.95569753 0.61022041 1 0.083308 0 0.100392 0.081075 0 1.028245 0
76
+ H H42 1 0.86713046 0.38516733 0.92501019 1 0.087589 0 0.100241 0.084199 0 1.036307 0
77
+ H H43 1 0.13285290 0.11482915 0.42500777 1 0.087328 0 0.100225 0.084185 0 1.036266 0
78
+ H H44 1 0.13286731 0.61483611 0.07499010 1 0.088034 0 0.100213 0.084115 0 1.036362 0
79
+ H H45 1 0.86712972 0.88516519 0.57499516 1 0.088091 0 0.100215 0.084138 0 1.036297 0
80
+ H H46 1 0.04190090 0.50495249 0.91845363 1 0.078543 0 0.101804 0.077403 0 1.00787 0
81
+ H H47 1 0.95809037 0.99503676 0.41845525 1 0.078923 0 0.101752 0.077273 0 1.008008 0
82
+ H H48 1 0.95810074 0.49505236 0.08154269 1 0.078455 0 0.101818 0.077381 0 1.007883 0
83
+ H H49 1 0.04190187 0.00495003 0.58154856 1 0.078486 0 0.101815 0.077407 0 1.007902 0
84
+ H H50 1 0.95867095 0.54196459 0.85735002 1 0.062084 0 0.105727 0.087903 0 0.977978 0
85
+ H H51 1 0.04131640 0.95802733 0.35734918 1 0.06204 0 0.105666 0.087836 0 0.977984 0
86
+ H H52 1 0.04131966 0.45803950 0.14264806 1 0.062131 0 0.105676 0.087876 0 0.978145 0
87
+ H H53 1 0.95867246 0.04196636 0.64264978 1 0.062072 0 0.105748 0.087932 0 0.978044 0
88
+ H H54 1 0.69361218 0.37342682 0.00466151 1 0.041983 0 0.106086 0.119508 0 0.999516 0
89
+ H H55 1 0.30637688 0.12657469 0.50465933 1 0.04195 0 0.106097 0.119546 0 0.99948 0
90
+ H H56 1 0.30638222 0.62658352 0.99534186 1 0.041735 0 0.106094 0.119441 0 0.999459 0
91
+ H H57 1 0.69361834 0.87341905 0.49534184 1 0.041776 0 0.106105 0.119502 0 0.99947 0
92
+ H H58 1 0.61629332 0.47156383 0.99159133 1 0.040611 0 0.092705 0.094489 0 1.011017 0
93
+ H H59 1 0.38370252 0.02844320 0.49158119 1 0.040267 0 0.092718 0.09448 0 1.011015 0
94
+ H H60 1 0.38370950 0.52844795 0.00841072 1 0.040595 0 0.092642 0.094301 0 1.011066 0
95
+ H H61 1 0.61629842 0.97155750 0.50841292 1 0.040398 0 0.09266 0.094365 0 1.011027 0
96
+ H H62 1 0.70696566 0.46431060 0.05664115 1 0.094925 0 0.106789 0.127822 0 1.014102 0
97
+ H H63 1 0.29303755 0.03568415 0.55663496 1 0.095109 0 0.106833 0.127922 0 1.014046 0
98
+ H H64 1 0.29303408 0.53569908 0.94336046 1 0.094813 0 0.106817 0.127841 0 1.014044 0
99
+ H H65 1 0.70696856 0.96430412 0.44336092 1 0.09505 0 0.106769 0.127846 0 1.014043 0
100
+ H H66 1 0.08392790 0.68850209 0.90189313 1 0.086788 0 0.107072 0.127131 0 1.010609 0
101
+ H H67 1 0.91607556 0.81148376 0.40189335 1 0.086424 0 0.107072 0.127083 0 1.010476 0
102
+ H H68 1 0.91608505 0.31148899 0.09810804 1 0.086607 0 0.107094 0.127113 0 1.010459 0
103
+ H H69 1 0.08393246 0.18849968 0.59810341 1 0.08684 0 0.107083 0.127131 0 1.010554 0
104
+ H H70 1 0.08008651 0.69227089 0.98010954 1 0.038786 0 0.095078 0.102862 0 1.015764 0
105
+ H H71 1 0.91991078 0.80772817 0.48010976 1 0.038684 0 0.095103 0.102852 0 1.015757 0
106
+ H H72 1 0.91991322 0.30773879 0.01989074 1 0.038923 0 0.095126 0.102871 0 1.015789 0
107
+ H H73 1 0.08008867 0.19226905 0.51988788 1 0.038718 0 0.095114 0.102809 0 1.015772 0
108
+ H H74 1 0.98088398 0.75457538 0.93830513 1 0.068055 0 0.096781 0.110945 0 1.052512 0
109
+ H H75 1 0.01911715 0.74541881 0.43831300 1 0.068079 0 0.096747 0.110842 0 1.052514 0
110
+ H H76 1 0.01912814 0.24543231 0.06168282 1 0.068024 0 0.096788 0.110911 0 1.052543 0
111
+ H H77 1 0.98088749 0.25457152 0.56169301 1 0.068241 0 0.096793 0.110935 0 1.052469 0
112
+ H H78 1 0.47901934 0.61732820 0.34072273 1 0.050542 0 0.100774 0.080688 0 1.001626 0
113
+ H H79 1 0.52098635 0.88265897 0.84072407 1 0.049987 0 0.100732 0.08063 0 1.001541 0
114
+ H H80 1 0.52097876 0.38267178 0.65928020 1 0.050577 0 0.100728 0.080611 0 1.001504 0
115
+ H H81 1 0.47900695 0.11733406 0.15927445 1 0.050263 0 0.100708 0.080557 0 1.001515 0
116
+ H H82 1 0.60264189 0.56447192 0.31033803 1 0.063921 0 0.102315 0.089221 0 0.974692 0
117
+ H H83 1 0.39736287 0.93552005 0.81034037 1 0.064062 0 0.102327 0.089341 0 0.974644 0
118
+ H H84 1 0.39735586 0.43552598 0.68966490 1 0.063929 0 0.102286 0.089208 0 0.974649 0
119
+ H H85 1 0.60263338 0.06447438 0.18966035 1 0.063975 0 0.102303 0.08926 0 0.974624 0
120
+ H H86 1 0.62460287 0.66727619 0.22707707 1 0.045964 0 0.091778 0.06561 0 1.006706 0
121
+ H H87 1 0.37539382 0.83271493 0.72707980 1 0.04655 0 0.091801 0.065629 0 1.006682 0
122
+ H H88 1 0.37539943 0.33272174 0.77292674 1 0.046344 0 0.091782 0.065599 0 1.006708 0
123
+ H H89 1 0.62459607 0.16727946 0.27292048 1 0.046092 0 0.091813 0.06569 0 1.006781 0
124
+ H H90 1 0.46687645 0.67237068 0.24051169 1 0.057102 0 0.102346 0.091718 0 1.023333 0
125
+ H H91 1 0.53311915 0.82761422 0.74051255 1 0.057234 0 0.102387 0.091767 0 1.02328 0
126
+ H H92 1 0.53312664 0.32762656 0.75948948 1 0.057077 0 0.102342 0.091702 0 1.023315 0
127
+ H H93 1 0.46686980 0.17237463 0.25948862 1 0.057061 0 0.102391 0.091736 0 1.023232 0
128
+ H H94 1 0.71965500 0.61791948 0.42128244 1 0.041662 0 0.092558 0.105591 0 1.027121 0
129
+ H H95 1 0.28034937 0.88207747 0.92128704 1 0.041792 0 0.092562 0.105621 0 1.027039 0
130
+ H H96 1 0.28034934 0.38207985 0.57871740 1 0.041688 0 0.092586 0.105632 0 1.027051 0
131
+ H H97 1 0.71965852 0.11792672 0.07871457 1 0.041851 0 0.092509 0.105562 0 1.026848 0
132
+ H H98 1 0.57918055 0.66291487 0.43654930 1 0.047087 0 0.090489 0.096707 0 1.014864 0
133
+ H H99 1 0.42082569 0.83707727 0.93655112 1 0.047288 0 0.090465 0.096694 0 1.014917 0
134
+ H H100 1 0.42082492 0.33708031 0.56345275 1 0.046952 0 0.090477 0.096753 0 1.01489 0
135
+ H H101 1 0.57917866 0.16292206 0.06344740 1 0.047345 0 0.090466 0.09672 0 1.014908 0
136
+ H H102 1 0.72170998 0.73853312 0.43413759 1 0.050778 0 0.103584 0.113941 0 1.029607 0
137
+ H H103 1 0.27829504 0.76146247 0.93414255 1 0.050806 0 0.103567 0.113894 0 1.029684 0
138
+ H H104 1 0.27829607 0.26146553 0.56586358 1 0.050671 0 0.103596 0.113958 0 1.029615 0
139
+ H H105 1 0.72170491 0.23854306 0.06586170 1 0.050774 0 0.103596 0.11393 0 1.029672 0
140
+ H H106 1 0.49985855 0.85612341 0.22009461 1 0.039575 0 0.095379 0.102709 0 1.013716 0
141
+ H H107 1 0.50012473 0.64386345 0.72009583 1 0.039811 0 0.095369 0.102674 0 1.013648 0
142
+ H H108 1 0.50012917 0.14386889 0.77991096 1 0.039666 0 0.095316 0.102594 0 1.013736 0
143
+ H H109 1 0.49987085 0.35613236 0.27991195 1 0.039646 0 0.095358 0.102678 0 1.013753 0
144
+ H H110 1 0.66059638 0.85907744 0.20588885 1 0.067288 0 0.088471 0.096991 0 1.045682 0
145
+ H H111 1 0.33938819 0.64091149 0.70589371 1 0.067223 0 0.08843 0.096931 0 1.045785 0
146
+ H H112 1 0.33938978 0.14092177 0.79411231 1 0.067165 0 0.088452 0.09692 0 1.045779 0
147
+ H H113 1 0.66060666 0.35907462 0.29411054 1 0.067305 0 0.088482 0.096984 0 1.045829 0
148
+ H H114 1 0.60993083 0.92212515 0.26641229 1 0.079644 0 0.10601 0.120758 0 1.004248 0
149
+ H H115 1 0.39005827 0.57787012 0.76641531 1 0.079631 0 0.106081 0.120855 0 1.004239 0
150
+ H H116 1 0.39005874 0.07787269 0.73359020 1 0.079629 0 0.106029 0.120799 0 1.004298 0
151
+ H H117 1 0.60993980 0.42212433 0.23359247 1 0.079598 0 0.105963 0.120707 0 1.004463 0
152
+ H H118 1 0.20275544 0.76097379 0.33419243 1 0.082956 0 0.106805 0.096416 0 0.97847 0
153
+ H H119 1 0.79725948 0.73904111 0.83418952 1 0.083035 0 0.106814 0.096464 0 0.978345 0
154
+ H H120 1 0.79725437 0.23902557 0.66580962 1 0.082928 0 0.10677 0.096417 0 0.978447 0
155
+ H H121 1 0.20273587 0.26098030 0.16579887 1 0.08271 0 0.106779 0.096402 0 0.978429 0
156
+ H H122 1 0.33698921 0.76831926 0.28972542 1 0.021659 0 0.100845 0.077805 0 0.999156 0
157
+ H H123 1 0.66301911 0.73169347 0.78972921 1 0.021249 0 0.100864 0.077768 0 0.99927 0
158
+ H H124 1 0.66302027 0.23168357 0.71027751 1 0.021485 0 0.10089 0.077888 0 0.999095 0
159
+ H H125 1 0.33698144 0.26832106 0.21025433 1 0.021491 0 0.100918 0.077886 0 0.999345 0
160
+ H H126 1 0.19544695 0.80687492 0.21399169 1 0.074179 0 0.103636 0.091988 0 0.986046 0
161
+ H H127 1 0.80455820 0.69314461 0.71398876 1 0.073603 0 0.10367 0.092036 0 0.986006 0
162
+ H H128 1 0.80456309 0.19312583 0.78600992 1 0.073963 0 0.10362 0.092047 0 0.986 0
163
+ H H129 1 0.19544825 0.30686719 0.28600140 1 0.074011 0 0.103659 0.092025 0 0.986039 0
164
+ H H130 1 0.10165722 0.85496758 0.26685046 1 0.028554 0 0.093736 0.062137 0 1.001118 0
165
+ H H131 1 0.89834720 0.64504856 0.76684390 1 0.028638 0 0.093762 0.062133 0 1.001218 0
166
+ H H132 1 0.89834437 0.14502620 0.73315159 1 0.028654 0 0.093719 0.062097 0 1.001245 0
167
+ H H133 1 0.10165482 0.35496391 0.23314801 1 0.028514 0 0.093738 0.062153 0 1.001196 0
168
+ H H134 1 0.42629288 0.95886979 0.40140665 1 0.056808 0 0.103698 0.112262 0 1.01733 0
169
+ H H135 1 0.57374056 0.54113218 0.90140247 1 0.056783 0 0.103697 0.112268 0 1.017446 0
170
+ H H136 1 0.57371739 0.04113234 0.59859716 1 0.056883 0 0.103737 0.112351 0 1.017333 0
171
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+ N N300 1 0.91996849 0.18150182 0.92979866 1 -0.205856 0 -0.116684 -0.078747 0 3.46342 0
335
+ N N301 1 0.08003258 0.31849202 0.42979860 1 -0.205792 0 -0.116602 -0.07855 0 3.463315 0
336
+ N N302 1 0.17398157 0.77855750 0.08990925 1 -0.633395 0 -0.210341 -0.260527 0 3.209962 0
337
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338
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339
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340
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341
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342
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343
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344
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345
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346
+ N N312 1 0.22478585 0.14359229 0.04951061 1 -0.366129 0 0.083442 0.427776 0 4.494332 0
347
+ N N313 1 0.77521433 0.35640589 0.54951176 1 -0.365717 0 0.083507 0.427699 0 4.494338 0
348
+ N N314 1 0.69598853 0.84755424 0.91610130 1 0.009247 0 -0.186916 -0.383312 0 2.597455 0
349
+ N N315 1 0.30401459 0.65244063 0.41610275 1 0.009722 0 -0.186847 -0.383201 0 2.597393 0
350
+ N N316 1 0.30401831 0.15244372 0.08389898 1 0.00954 0 -0.186856 -0.383235 0 2.597361 0
351
+ N N317 1 0.69598337 0.34755313 0.58390106 1 0.009089 0 -0.186902 -0.383203 0 2.597486 0
352
+ N N318 1 0.93210711 0.60885529 0.93843157 1 -1.157199 0 -0.294568 -0.119852 0 3.629179 0
353
+ N N319 1 0.06789264 0.89113612 0.43843112 1 -1.157113 0 -0.29456 -0.119745 0 3.628915 0
354
+ N N320 1 0.06789715 0.39114889 0.06156827 1 -1.156864 0 -0.294524 -0.120048 0 3.629082 0
355
+ N N321 1 0.93211086 0.10885282 0.56156740 1 -1.15711 0 -0.294574 -0.119803 0 3.629023 0
356
+ N N322 1 0.80960259 0.49095176 0.97886659 1 -1.160329 0 -0.297794 -0.12632 0 3.630993 0
357
+ N N323 1 0.19039359 0.00904625 0.47886407 1 -1.160346 0 -0.297806 -0.126403 0 3.631291 0
358
+ N N324 1 0.19040384 0.50905450 0.02113502 1 -1.16089 0 -0.297901 -0.126415 0 3.631379 0
359
+ N N325 1 0.80960607 0.99094682 0.52113357 1 -1.160668 0 -0.297888 -0.126282 0 3.631288 0
360
+ N N326 1 0.65438231 0.69432608 0.35222060 1 -1.139696 0 -0.304872 -0.139659 0 3.624379 0
361
+ N N327 1 0.34561437 0.80566174 0.85222598 1 -1.139765 0 -0.304905 -0.139157 0 3.624331 0
362
+ N N328 1 0.34561817 0.30567184 0.64778057 1 -1.139745 0 -0.304921 -0.139567 0 3.624316 0
363
+ N N329 1 0.65437986 0.19433683 0.14777518 1 -1.140104 0 -0.30493 -0.139215 0 3.624506 0
364
+ N N330 1 0.59019670 0.78042022 0.28015131 1 -1.168424 0 -0.305042 -0.131563 0 3.67356 0
365
+ N N331 1 0.40979108 0.71956745 0.78015440 1 -1.168562 0 -0.305091 -0.131809 0 3.673642 0
366
+ N N332 1 0.40980105 0.21957769 0.71985074 1 -1.168596 0 -0.305029 -0.131429 0 3.673735 0
367
+ N N333 1 0.59019347 0.28042760 0.21984721 1 -1.16806 0 -0.305051 -0.131675 0 3.673542 0
368
+ N N334 1 0.31686223 0.89059760 0.33684118 1 -1.159499 0 -0.299764 -0.124162 0 3.651056 0
369
+ N N335 1 0.68316257 0.60941669 0.83684048 1 -1.158962 0 -0.299871 -0.124382 0 3.651457 0
370
+ N N336 1 0.68314144 0.10940311 0.66316175 1 -1.159631 0 -0.299736 -0.124258 0 3.651247 0
371
+ N N337 1 0.31683141 0.39060195 0.16315187 1 -1.158741 0 -0.299831 -0.12437 0 3.651034 0
372
+ N N338 1 0.26808039 0.93953396 0.24750849 1 -1.13334 0 -0.307198 -0.14477 0 3.62275 0
373
+ N N339 1 0.73193001 0.56048496 0.74750024 1 -1.134563 0 -0.307318 -0.14472 0 3.622947 0
374
+ N N340 1 0.73192182 0.06046881 0.75249752 1 -1.133306 0 -0.307216 -0.144725 0 3.622781 0
375
+ N N341 1 0.26806825 0.43952679 0.25249343 1 -1.133356 0 -0.307252 -0.144723 0 3.622876 0
376
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377
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378
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379
+ O O345 1 0.82469163 0.13431578 0.47509940 1 -1.202915 0 -0.329104 -0.547661 0 2.304693 0
380
+ O O346 1 0.71376544 0.85505694 0.35441594 1 -1.200254 0 -0.332267 -0.559902 0 2.143655 0
381
+ O O347 1 0.28622832 0.64494056 0.85441776 1 -1.200618 0 -0.332263 -0.559867 0 2.143858 0
382
+ O O348 1 0.28622993 0.14494303 0.64558610 1 -1.20019 0 -0.332273 -0.559918 0 2.143618 0
383
+ O O349 1 0.71375638 0.35506072 0.14558561 1 -1.200269 0 -0.332288 -0.55996 0 2.143762 0
384
+ O O350 1 0.37660021 0.04583359 0.31262362 1 -1.19821 0 -0.327733 -0.55207 0 2.159848 0
385
+ O O351 1 0.62340682 0.45417743 0.81261700 1 -1.197783 0 -0.327661 -0.552064 0 2.159857 0
386
+ O O352 1 0.62337495 0.95417039 0.68738372 1 -1.198296 0 -0.327731 -0.552107 0 2.159738 0
387
+ O O353 1 0.37659672 0.54584404 0.18737668 1 -1.19825 0 -0.32782 -0.552219 0 2.159404 0
qmof_database/relaxed_structures/qmof-830caa3.cif ADDED
@@ -0,0 +1,361 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH15C19(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.33893075
5
+ _cell_length_b 17.80433206
6
+ _cell_length_c 20.64652954
7
+ _cell_angle_alpha 103.58641015
8
+ _cell_angle_beta 89.99995137
9
+ _cell_angle_gamma 89.99995877
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH15C19(NO2)2
12
+ _chemical_formula_sum 'Co8 H120 C152 N16 O32'
13
+ _cell_volume 5480.77004938
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Co Co0 1 0.42052444 0.30226970 0.04809938 1 1.181564 2.594698 0.61988 0.775421 2.800598 2.670232 2.576
35
+ Co Co1 1 0.42052480 0.19772545 0.95189816 1 1.183816 2.594877 0.619877 0.77533 2.8006 2.670287 2.576
36
+ Co Co2 1 0.57946310 0.69773623 0.95189935 1 1.18173 2.594684 0.619886 0.775415 2.800608 2.670168 2.576
37
+ Co Co3 1 0.57946339 0.80227545 0.04810785 1 1.183894 2.594831 0.619903 0.775421 2.80057 2.670162 2.576
38
+ Co Co4 1 0.30960587 0.69457627 0.45803595 1 1.186209 2.601338 0.611146 0.758827 2.826975 2.776429 2.588
39
+ Co Co5 1 0.30960569 0.80542841 0.54196702 1 1.18909 2.601713 0.61114 0.758697 2.826986 2.776597 2.588
40
+ Co Co6 1 0.69040774 0.30543208 0.54196905 1 1.186298 2.601368 0.611082 0.758792 2.82698 2.776147 2.588
41
+ Co Co7 1 0.69040859 0.19456536 0.45802796 1 1.189331 2.601736 0.611118 0.758797 2.826976 2.776125 2.588
42
+ H H8 1 0.47031529 0.26008416 0.17250318 1 0.518802 2.6e-05 0.334997 0.282671 -0.000165 0.948749 0.0
43
+ H H9 1 0.47031651 0.23991216 0.82749506 1 0.518839 2.6e-05 0.335051 0.282732 -0.000165 0.948762 0.0
44
+ H H10 1 0.52964031 0.73995290 0.82749802 1 0.518311 2.6e-05 0.335167 0.282836 -0.000165 0.948296 0.0
45
+ H H11 1 0.52964300 0.76004770 0.17250224 1 0.518297 2.6e-05 0.335157 0.282878 -0.000165 0.948301 0.0
46
+ H H12 1 0.23460992 0.53312513 0.44946508 1 0.505123 7.9e-05 0.347221 0.288922 -7.6e-05 0.904703 0.0
47
+ H H13 1 0.23461009 0.96687373 0.55053437 1 0.505139 7.9e-05 0.347225 0.288924 -7.6e-05 0.90471 0.0
48
+ H H14 1 0.76541087 0.46691720 0.55054050 1 0.504786 7.9e-05 0.347196 0.288953 -7.5e-05 0.904573 0.0
49
+ H H15 1 0.76541200 0.03308206 0.44946120 1 0.504745 7.9e-05 0.347196 0.288973 -7.5e-05 0.904522 0.0
50
+ H H16 1 0.34091780 0.18276681 0.17856340 1 0.052227 8.9e-05 0.104995 0.10942 -8e-06 1.005631 0.0
51
+ H H17 1 0.34091956 0.31722999 0.82143010 1 0.052394 8.9e-05 0.104975 0.109328 -8e-06 1.005691 0.0
52
+ H H18 1 0.65907691 0.81722695 0.82146016 1 0.052285 8.9e-05 0.104876 0.109376 -8e-06 1.005678 0.0
53
+ H H19 1 0.65907972 0.68277306 0.17853951 1 0.052002 8.9e-05 0.104887 0.109407 -8e-06 1.005656 0.0
54
+ H H20 1 0.31038434 0.11008307 0.26467788 1 0.024168 0.000156 0.097237 0.095599 6.6e-05 1.013025 0.0
55
+ H H21 1 0.31038488 0.38991842 0.73531988 1 0.03995 0.000156 0.09728 0.09561 6.6e-05 1.013018 0.0
56
+ H H22 1 0.68960841 0.88988789 0.73532781 1 0.039926 0.000156 0.097263 0.0956 6.6e-05 1.013037 0.0
57
+ H H23 1 0.68961049 0.61011095 0.26467115 1 0.039912 0.000156 0.09726 0.095615 6.6e-05 1.013049 0.0
58
+ H H24 1 0.42281735 0.90611006 0.13626998 1 0.110412 0.000137 0.101313 0.103793 -2.1e-05 1.061152 0.0
59
+ H H25 1 0.42282069 0.59388709 0.86373060 1 0.110446 0.000137 0.101302 0.103831 -2.1e-05 1.061072 0.0
60
+ H H26 1 0.57717150 0.09387819 0.86370797 1 0.110524 0.000137 0.101336 0.103779 -2.1e-05 1.061149 0.0
61
+ H H27 1 0.57717272 0.40612159 0.13629093 1 0.110519 0.000137 0.101324 0.103771 -2.1e-05 1.061132 0.0
62
+ H H28 1 0.44889613 0.97772944 0.04994761 1 0.137057 0.000392 0.108542 0.119434 0.000119 1.003717 0.0
63
+ H H29 1 0.44890069 0.52226303 0.95004918 1 0.136762 0.000392 0.108554 0.11946 0.000119 1.003753 0.0
64
+ H H30 1 0.55108946 0.02228153 0.95004431 1 0.13678 0.000392 0.10846 0.119366 0.000119 1.003824 0.0
65
+ H H31 1 0.55109141 0.47772056 0.04995502 1 0.136798 0.000392 0.108492 0.119396 0.000119 1.003763 0.0
66
+ H H32 1 0.36984477 0.05721281 0.34130494 1 0.032661 0.000161 0.097286 0.090628 6.6e-05 1.04612 0.0
67
+ H H33 1 0.36984539 0.44278930 0.65869488 1 0.032724 0.000161 0.097285 0.090642 6.6e-05 1.046119 0.0
68
+ H H34 1 0.63015321 0.94276758 0.65868267 1 0.032306 0.000161 0.097325 0.090725 6.6e-05 1.045949 0.0
69
+ H H35 1 0.63015389 0.55723302 0.34131711 1 0.032299 0.000161 0.097316 0.090711 6.6e-05 1.045947 0.0
70
+ H H36 1 0.34473980 0.98349723 0.42828169 1 0.05699 0.000348 0.103103 0.107415 0.000181 1.002766 0.0
71
+ H H37 1 0.34474068 0.51650683 0.57171875 1 0.057048 0.000348 0.103123 0.107417 0.000181 1.00279 0.0
72
+ H H38 1 0.65525296 0.01648493 0.57170820 1 0.056158 0.000347 0.103095 0.10747 0.000181 1.002756 0.0
73
+ H H39 1 0.65525273 0.48351603 0.42829189 1 0.055775 0.000348 0.103099 0.107449 0.000181 1.002773 0.0
74
+ H H40 1 0.29850159 0.77744748 0.27598671 1 0.10851 0.000432 0.108347 0.114077 0.000221 0.989957 0.0
75
+ H H41 1 0.29850373 0.72255490 0.72401632 1 0.10848 0.000432 0.108298 0.11402 0.000221 0.989963 0.0
76
+ H H42 1 0.70150486 0.22252960 0.72400852 1 0.108191 0.000432 0.108341 0.114188 0.000221 0.989735 0.0
77
+ H H43 1 0.70150598 0.27747080 0.27599243 1 0.108198 0.000432 0.108345 0.114216 0.000221 0.989727 0.0
78
+ H H44 1 0.32226274 0.85042070 0.18874627 1 0.055516 0.000146 0.100275 0.100309 6.4e-05 1.037126 0.0
79
+ H H45 1 0.32226480 0.64957936 0.81125583 1 0.055478 0.000146 0.100302 0.100344 6.4e-05 1.037088 0.0
80
+ H H46 1 0.67774241 0.14955169 0.81124468 1 0.056201 0.000146 0.100386 0.100494 6.4e-05 1.036884 0.0
81
+ H H47 1 0.67774295 0.35044927 0.18875541 1 0.056221 0.000146 0.100373 0.100475 6.4e-05 1.036862 0.0
82
+ H H48 1 0.69826862 0.33605520 0.09190328 1 0.08388 0.000341 0.099227 0.096098 0.000172 1.056032 0.0
83
+ H H49 1 0.69826979 0.16393936 0.90809318 1 0.083785 0.000341 0.099249 0.09611 0.000172 1.055998 0.0
84
+ H H50 1 0.30172478 0.66395178 0.90809031 1 0.083 0.000342 0.099242 0.09612 0.000172 1.055964 0.0
85
+ H H51 1 0.30172036 0.83604824 0.09190984 1 0.083084 0.000342 0.099238 0.096117 0.000172 1.055887 0.0
86
+ H H52 1 0.85925507 0.33249013 0.09519138 1 0.061026 0.000165 0.101847 0.101888 8.7e-05 1.007284 0.0
87
+ H H53 1 0.85925494 0.16750670 0.90480406 1 0.061024 0.000165 0.101817 0.101828 8.7e-05 1.007274 0.0
88
+ H H54 1 0.14073899 0.66751963 0.90479741 1 0.060718 0.000165 0.101831 0.101805 8.7e-05 1.007208 0.0
89
+ H H55 1 0.14073521 0.83247688 0.09519966 1 0.060793 0.000165 0.101862 0.101871 8.7e-05 1.007181 0.0
90
+ H H56 1 0.98179231 0.36441559 0.06472837 1 0.04997 0.000158 0.101234 0.099466 8.4e-05 1.010266 0.0
91
+ H H57 1 0.98179020 0.13558010 0.93526734 1 0.050268 0.000158 0.101233 0.099432 8.4e-05 1.01023 0.0
92
+ H H58 1 0.01820045 0.63558221 0.93526640 1 0.050393 0.000158 0.101204 0.099319 8.3e-05 1.010393 0.0
93
+ H H59 1 0.01820321 0.86441602 0.06473002 1 0.050447 0.000158 0.101183 0.099325 8.3e-05 1.010428 0.0
94
+ H H60 1 0.14339228 0.36231149 0.06678483 1 0.098677 0.000368 0.107021 0.1121 0.000185 0.996289 0.0
95
+ H H61 1 0.14339017 0.13768241 0.93320763 1 0.0986 0.000368 0.107003 0.112055 0.000185 0.996318 0.0
96
+ H H62 1 0.85659983 0.63768744 0.93320918 1 0.098544 0.000368 0.107019 0.112064 0.000185 0.996352 0.0
97
+ H H63 1 0.85660389 0.86231430 0.06679081 1 0.098594 0.000368 0.107002 0.112034 0.000185 0.996355 0.0
98
+ H H64 1 0.32643881 0.45215130 0.10524131 1 0.050374 -0.000113 0.103852 0.15731 -0.000185 1.004186 0.0
99
+ H H65 1 0.32643825 0.04784442 0.89475585 1 0.050013 -0.000113 0.103795 0.157231 -0.000185 1.003981 0.0
100
+ H H66 1 0.67357415 0.54792716 0.89475801 1 0.049817 -0.000114 0.10366 0.157099 -0.000186 1.004303 0.0
101
+ H H67 1 0.67357602 0.95207464 0.10524491 1 0.049876 -0.000114 0.10363 0.157096 -0.000186 1.004165 0.0
102
+ H H68 1 0.34983339 0.52880654 0.17532250 1 0.018572 4e-05 0.093026 0.128757 9e-06 1.019875 0.0
103
+ H H69 1 0.34983358 0.97118882 0.82467436 1 0.018481 4e-05 0.093018 0.128768 9e-06 1.019853 0.0
104
+ H H70 1 0.65017632 0.47126118 0.82468642 1 0.020035 4e-05 0.092853 0.128317 9e-06 1.019856 0.0
105
+ H H71 1 0.65017873 0.02874097 0.17531583 1 0.019961 4.1e-05 0.092873 0.128402 9e-06 1.019836 0.0
106
+ H H72 1 0.25453801 0.47273624 0.17525797 1 0.064662 -2e-05 0.096676 0.135712 -3.5e-05 0.983682 0.0
107
+ H H73 1 0.25453894 0.02726063 0.82473893 1 0.064561 -2e-05 0.096665 0.135741 -3.5e-05 0.983657 0.0
108
+ H H74 1 0.74546648 0.52733466 0.82473701 1 0.064399 -2e-05 0.096665 0.135645 -3.5e-05 0.98377 0.0
109
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249
+ C C215 1 0.67673327 0.96996628 0.15971633 1 -0.00539 0.000211 -0.231947 -0.424542 -8e-05 3.956661 0.0
250
+ C C216 1 0.37203775 0.41463638 0.19014882 1 0.467113 0.002897 0.109196 0.225161 0.001681 3.971611 0.003
251
+ C C217 1 0.37203928 0.08536051 0.80984954 1 0.467091 0.002898 0.109297 0.225304 0.001681 3.971592 0.003
252
+ C C218 1 0.62795826 0.58542071 0.80984647 1 0.467985 0.00289 0.10932 0.224692 0.001679 3.971094 0.003
253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
+ C C243 1 0.65697683 0.96717152 0.31600900 1 0.015805 0.003263 -0.033724 -0.13689 0.00166 4.056444 0.002
278
+ C C244 1 0.28352744 0.45229661 0.36290721 1 0.401063 0.006079 0.09832 0.195424 0.003216 3.998764 0.004
279
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280
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281
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282
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283
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284
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285
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286
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287
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288
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289
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290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
+ C C279 1 0.86086953 0.25000194 0.50000105 1 1.519914 -0.010345 0.213354 0.569496 -0.014338 4.166024 -0.01
314
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315
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316
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317
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318
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319
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320
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321
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322
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323
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324
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325
+ N N291 1 0.68475582 0.07960102 0.39117429 1 -0.702389 0.039452 -0.237116 -0.202738 0.023507 3.35716 0.03
326
+ N N292 1 0.26904002 0.52129308 0.40626049 1 -0.831791 0.000641 -0.281972 -0.149847 -0.000885 3.70566 0.0
327
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328
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329
+ N N295 1 0.73098007 0.02124829 0.40625677 1 -0.831262 0.000642 -0.281889 -0.149683 -0.000883 3.706308 0.0
330
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331
+ O O297 1 0.42774495 0.29457075 0.91268407 1 -1.161363 0.068089 -0.307241 -0.57348 0.034766 2.473276 0.064
332
+ O O298 1 0.57220963 0.79459466 0.91270856 1 -1.160904 0.068095 -0.307303 -0.573577 0.03477 2.473454 0.064
333
+ O O299 1 0.57221260 0.70540772 0.08729398 1 -1.160996 0.06808 -0.307334 -0.573627 0.034763 2.473465 0.064
334
+ O O300 1 0.41516265 0.10580936 0.99782764 1 -1.124486 0.083433 -0.298564 -0.505255 0.043507 2.275986 0.071
335
+ O O301 1 0.41516420 0.39418520 0.00216882 1 -1.124259 0.083432 -0.298592 -0.505312 0.043507 2.275957 0.071
336
+ O O302 1 0.58484966 0.89420499 0.00218915 1 -1.125125 0.08342 -0.298732 -0.505433 0.0435 2.275569 0.071
337
+ O O303 1 0.58484877 0.60579908 0.99781226 1 -1.12504 0.083416 -0.298698 -0.505372 0.043498 2.275565 0.071
338
+ O O304 1 0.30467969 0.86702328 0.46969520 1 -1.139936 0.083115 -0.308673 -0.539991 0.042857 2.382757 0.076
339
+ O O305 1 0.30468047 0.63298023 0.53030658 1 -1.140473 0.083116 -0.30872 -0.539995 0.042859 2.382667 0.076
340
+ O O306 1 0.69532545 0.13297043 0.53029686 1 -1.14029 0.083139 -0.30854 -0.540069 0.042867 2.382924 0.076
341
+ O O307 1 0.69532468 0.36703053 0.46970323 1 -1.140329 0.083144 -0.308551 -0.540094 0.042871 2.382906 0.076
342
+ O O308 1 0.31278865 0.75689716 0.38931995 1 -1.098504 0.092075 -0.304327 -0.510658 0.048361 2.361509 0.081
343
+ O O309 1 0.31278841 0.74310693 0.61068194 1 -1.098652 0.092072 -0.304279 -0.510547 0.048361 2.361611 0.081
344
+ O O310 1 0.68722106 0.24309261 0.61067670 1 -1.098394 0.092066 -0.304455 -0.510795 0.048356 2.361485 0.081
345
+ O O311 1 0.68722390 0.25690776 0.38932279 1 -1.098408 0.092065 -0.304455 -0.510835 0.048355 2.361514 0.081
346
+ O O312 1 0.55125194 0.30066548 0.04452045 1 -1.134278 0.090361 -0.301765 -0.517329 0.047143 2.388416 0.079
347
+ O O313 1 0.55125294 0.19933083 0.95547731 1 -1.134345 0.090362 -0.301755 -0.517289 0.047143 2.388362 0.079
348
+ O O314 1 0.44873821 0.69932509 0.95548750 1 -1.134493 0.090378 -0.301716 -0.517277 0.04715 2.38851 0.079
349
+ O O315 1 0.44873656 0.80067786 0.04451515 1 -1.134524 0.09037 -0.301686 -0.517225 0.047146 2.388576 0.079
350
+ O O316 1 0.28990256 0.29908584 0.04574666 1 -1.130039 0.089432 -0.303684 -0.519748 0.046064 2.369635 0.079
351
+ O O317 1 0.28990226 0.20090577 0.95424634 1 -1.130284 0.089436 -0.30373 -0.519684 0.046065 2.369503 0.079
352
+ O O318 1 0.71008693 0.70092339 0.95424445 1 -1.130096 0.089418 -0.303667 -0.519806 0.046059 2.369787 0.079
353
+ O O319 1 0.71008919 0.79908305 0.04575982 1 -1.130098 0.089416 -0.303726 -0.51984 0.046057 2.369807 0.079
354
+ O O320 1 0.44139342 0.69352219 0.46139769 1 -1.143552 0.086661 -0.301186 -0.512861 0.044752 2.376748 0.077
355
+ O O321 1 0.44139323 0.80648014 0.53860241 1 -1.143646 0.086657 -0.301166 -0.512812 0.04475 2.376781 0.077
356
+ O O322 1 0.55862281 0.30647581 0.53860729 1 -1.14392 0.086669 -0.301188 -0.512777 0.044755 2.376759 0.077
357
+ O O323 1 0.55862299 0.19352398 0.46139210 1 -1.144037 0.086658 -0.301212 -0.512843 0.044752 2.376783 0.077
358
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359
+ O O325 1 0.17809457 0.80421468 0.54139868 1 -1.113153 0.091051 -0.308391 -0.522022 0.047718 2.347797 0.082
360
+ O O326 1 0.82191561 0.30421083 0.54139831 1 -1.11318 0.091064 -0.308438 -0.522043 0.047725 2.34785 0.082
361
+ O O327 1 0.82191775 0.19579246 0.45860318 1 -1.113528 0.09106 -0.308393 -0.521996 0.047722 2.347816 0.082
qmof_database/relaxed_structures/qmof-837df85.cif ADDED
@@ -0,0 +1,225 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH16C23O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.69844049
5
+ _cell_length_b 18.84838174
6
+ _cell_length_c 24.10620244
7
+ _cell_angle_alpha 90.00002918
8
+ _cell_angle_beta 89.99997319
9
+ _cell_angle_gamma 89.99994655
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH16C23O8
12
+ _chemical_formula_sum 'Mn4 H64 C92 O32'
13
+ _cell_volume 2134.79707202
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.80871332 0.94857525 0.04363125 1 1.563658 -4.5298 0.627994 1.091658 -4.647815 2.253917 -4.467
35
+ Mn Mn1 1 0.30871183 0.05142485 0.95636922 1 1.563653 -4.529797 0.627974 1.091622 -4.647818 2.253942 -4.467
36
+ Mn Mn2 1 0.30871139 0.55142467 0.54363114 1 1.563637 -4.529811 0.627969 1.09158 -4.647831 2.254 -4.467
37
+ Mn Mn3 1 0.80871163 0.44857490 0.45636932 1 1.56366 -4.529807 0.628001 1.091676 -4.647816 2.2539 -4.467
38
+ H H4 1 0.11335486 0.88065656 0.21422014 1 0.079338 -0.000247 0.104974 0.11688 -2.5e-05 1.084059 0.0
39
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175
+ C C141 1 0.24043603 0.27433246 0.57196861 1 -0.036208 -0.008637 -0.081782 -0.086819 -0.006413 3.984192 -0.005
176
+ C C142 1 0.24043466 0.77433200 0.92803143 1 -0.036209 -0.008637 -0.081775 -0.086825 -0.006412 3.984232 -0.005
177
+ C C143 1 0.74043454 0.22566812 0.07196821 1 -0.035863 -0.00864 -0.081818 -0.086884 -0.006414 3.984153 -0.005
178
+ C C144 1 0.89146000 0.66143348 0.42971274 1 -0.017687 -0.000152 -0.012517 -0.041273 0.001456 3.966587 0.001
179
+ C C145 1 0.39146049 0.33856661 0.57028730 1 -0.017691 -0.000151 -0.012523 -0.041291 0.001457 3.966575 0.001
180
+ C C146 1 0.39146125 0.83856721 0.92971274 1 -0.017692 -0.000152 -0.012508 -0.041265 0.001457 3.966654 0.001
181
+ C C147 1 0.89146350 0.16143128 0.07028647 1 -0.017801 -0.00015 -0.012503 -0.04123 0.001459 3.966511 0.001
182
+ C C148 1 0.10608884 0.64835657 0.39075309 1 -0.000944 -0.008056 -0.077171 -0.073321 -0.005714 3.942471 -0.005
183
+ C C149 1 0.60608908 0.35164305 0.60924739 1 -0.000947 -0.008056 -0.077179 -0.073342 -0.005714 3.942515 -0.005
184
+ C C150 1 0.60608568 0.85164256 0.89075264 1 -0.000833 -0.008056 -0.077209 -0.073372 -0.005714 3.942567 -0.005
185
+ C C151 1 0.10609011 0.14835653 0.10924743 1 -0.000896 -0.008059 -0.077144 -0.073267 -0.005716 3.942452 -0.005
186
+ C C152 1 0.16102192 0.69810141 0.34935794 1 -0.039044 0.0015 -0.088158 -0.131716 0.001566 3.974643 0.001
187
+ C C153 1 0.66102437 0.30189926 0.65064212 1 -0.039071 0.001501 -0.088176 -0.131743 0.001567 3.97468 0.001
188
+ C C154 1 0.66102533 0.80189928 0.84935789 1 -0.039172 0.0015 -0.088151 -0.13167 0.001567 3.974599 0.001
189
+ C C155 1 0.16102522 0.19810086 0.15064218 1 -0.039085 0.001501 -0.088175 -0.131736 0.001567 3.974631 0.001
190
+ C C156 1 0.80404169 0.60568760 0.46991898 1 1.538142 -0.040828 0.24132 0.613596 -0.039673 4.123717 -0.034
191
+ C C157 1 0.30403781 0.39431197 0.53008107 1 1.538232 -0.040829 0.241305 0.613604 -0.039675 4.123689 -0.034
192
+ C C158 1 0.30403847 0.89431207 0.96991901 1 1.538221 -0.040828 0.241289 0.613562 -0.039674 4.123739 -0.034
193
+ C C159 1 0.80404528 0.10568750 0.03008145 1 1.538165 -0.040832 0.241309 0.613542 -0.039678 4.123808 -0.034
194
+ O O160 1 0.09982485 0.93480442 0.11690329 1 -1.198552 -0.060428 -0.297952 -0.571452 -0.045334 2.368225 -0.032
195
+ O O161 1 0.59982551 0.06519627 0.88309678 1 -1.198514 -0.060428 -0.297954 -0.571474 -0.045334 2.368225 -0.032
196
+ O O162 1 0.59982915 0.56519507 0.61690356 1 -1.198502 -0.060423 -0.29791 -0.571407 -0.045331 2.368378 -0.032
197
+ O O163 1 0.09982547 0.43480455 0.38309692 1 -1.198543 -0.060427 -0.297943 -0.571454 -0.045334 2.368288 -0.032
198
+ O O164 1 0.50753877 0.99329427 0.09934307 1 -1.202825 -0.053103 -0.300682 -0.566061 -0.036442 2.352206 -0.018
199
+ O O165 1 0.00753758 0.00670591 0.90065617 1 -1.202838 -0.053099 -0.300701 -0.566095 -0.036438 2.35227 -0.018
200
+ O O166 1 0.00753700 0.50670523 0.59934336 1 -1.202856 -0.053102 -0.300665 -0.565989 -0.03644 2.352302 -0.018
201
+ O O167 1 0.50753934 0.49329441 0.40065671 1 -1.202829 -0.053103 -0.300683 -0.566064 -0.036441 2.352203 -0.018
202
+ O O168 1 0.23633598 0.87133960 0.32367952 1 -1.061144 -0.00043 -0.188846 -0.221244 -0.0003 2.513838 0.0
203
+ O O169 1 0.73633476 0.12866052 0.67632054 1 -1.061128 -0.00043 -0.188847 -0.221306 -0.0003 2.51387 0.0
204
+ O O170 1 0.73633578 0.62865999 0.82367939 1 -1.061107 -0.000429 -0.188834 -0.221284 -0.0003 2.513863 0.0
205
+ O O171 1 0.23633709 0.37134013 0.17632066 1 -1.061125 -0.00043 -0.188834 -0.221285 -0.0003 2.513855 0.0
206
+ O O172 1 0.84960697 0.06778725 0.28663948 1 -1.076685 9e-06 -0.173298 -0.191996 3.4e-05 2.575478 0.0
207
+ O O173 1 0.34960702 0.93221285 0.71336056 1 -1.076684 9e-06 -0.173307 -0.192012 3.4e-05 2.575503 0.0
208
+ O O174 1 0.34960574 0.43221292 0.78663911 1 -1.076684 9e-06 -0.173306 -0.192006 3.4e-05 2.575535 0.0
209
+ O O175 1 0.84960612 0.56778665 0.21336052 1 -1.076674 9e-06 -0.17329 -0.192024 3.4e-05 2.57549 0.0
210
+ O O176 1 0.56652454 0.61329412 0.49345733 1 -1.183201 -0.084388 -0.287477 -0.536467 -0.059588 2.376044 -0.044
211
+ O O177 1 0.06652500 0.38670550 0.50654315 1 -1.183306 -0.084385 -0.287459 -0.536462 -0.059587 2.37609 -0.044
212
+ O O178 1 0.06652561 0.88670562 0.99345694 1 -1.183302 -0.084387 -0.287455 -0.536437 -0.059587 2.376091 -0.044
213
+ O O179 1 0.56651754 0.11329454 0.00654354 1 -1.183236 -0.084395 -0.287488 -0.53644 -0.059593 2.375967 -0.044
214
+ O O180 1 0.96833460 0.55093222 0.47725193 1 -1.22678 -0.10245 -0.307658 -0.613927 -0.076323 2.420324 -0.037
215
+ O O181 1 0.46833478 0.44906838 0.52274811 1 -1.226762 -0.102448 -0.30766 -0.613939 -0.076324 2.420284 -0.037
216
+ O O182 1 0.46833543 0.94906795 0.97725198 1 -1.226762 -0.102447 -0.307659 -0.61393 -0.076323 2.420285 -0.037
217
+ O O183 1 0.96833182 0.05093159 0.02274722 1 -1.226742 -0.102445 -0.307653 -0.613946 -0.076322 2.420425 -0.037
218
+ O O184 1 0.81131711 0.33179296 0.34503405 1 -1.188001 -0.003171 -0.322654 -0.484966 -0.00192 2.360718 -0.002
219
+ O O185 1 0.31132041 0.66820767 0.65496558 1 -1.188015 -0.003171 -0.32271 -0.485011 -0.00192 2.360558 -0.002
220
+ O O186 1 0.31132112 0.16820725 0.84503441 1 -1.187973 -0.003171 -0.322644 -0.484921 -0.001921 2.360717 -0.002
221
+ O O187 1 0.81131853 0.83179285 0.15496606 1 -1.187989 -0.003171 -0.322671 -0.484957 -0.001921 2.360616 -0.002
222
+ O O188 1 0.63965577 0.34243212 0.43222075 1 -1.173169 -0.046625 -0.269087 -0.501713 -0.033336 2.304177 -0.021
223
+ O O189 1 0.13965507 0.65756803 0.56777931 1 -1.173185 -0.046627 -0.269033 -0.501641 -0.033336 2.30413 -0.021
224
+ O O190 1 0.13965769 0.15756766 0.93222110 1 -1.173198 -0.046626 -0.269048 -0.501614 -0.033335 2.304246 -0.021
225
+ O O191 1 0.63965527 0.84243195 0.06777896 1 -1.173166 -0.046625 -0.269035 -0.501683 -0.033335 2.304175 -0.021
qmof_database/relaxed_structures/qmof-8469b3a.cif ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C9N4O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.94811049
5
+ _cell_length_b 10.87674668
6
+ _cell_length_c 14.58500000
7
+ _cell_angle_alpha 96.58474243
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C9N4O3
12
+ _chemical_formula_sum 'Zn4 H48 C36 N16 O12'
13
+ _cell_volume 1410.14054584
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.25649214 0.06228785 0.28160846 1 0 0.955317 0 1.923383 0 0 0.761397 0 2.402018 0 0 0.802434 0 2.354764 0 1.207326 0 0.704751 0.732842 0 2.434387 0
50
+ Zn Zn1 1 0.75649155 0.93771248 0.71839191 1 0 0.955298 0 1.923381 0 0 0.761376 0 2.402016 0 0 0.802412 0 2.354762 0 1.207342 0 0.704748 0.732818 0 2.434385 0
51
+ Zn Zn2 1 0.74764499 0.36600012 0.18370717 1 0 0.941756 0 1.951919 0 0 0.748917 0 2.434278 0 0 0.789363 0 2.387143 0 1.198465 0 0.704869 0.72089 0 2.466513 0
52
+ Zn Zn3 1 0.24764446 0.63399928 0.81629243 1 0 0.941718 0 1.951947 0 0 0.748873 0 2.434303 0 0 0.789315 0 2.387182 0 1.198466 0 0.704867 0.720845 0 2.466538 0
53
+ H H4 1 0.12417482 0.41948834 0.76586446 1 0 0.301098 0 0.952807 0 0 0.289226 0 1.010949 0 0 0.295697 0 1.006737 0 0.490657 0 0.285925 0.284682 0 1.013919 0
54
+ H H5 1 0.62417423 0.58051107 0.23413515 1 0 0.301069 0 0.952855 0 0 0.289193 0 1.011002 0 0 0.295665 0 1.006789 0 0.490654 0 0.285896 0.28465 0 1.013972 0
55
+ H H6 1 0.13958031 0.49758739 0.67604137 1 0 0.28367 0 0.879052 0 0 0.287585 0 0.913648 0 0 0.291414 0 0.912617 0 0.397191 0 0.305849 0.284834 0 0.914563 0
56
+ H H7 1 0.63958084 0.50241294 0.32395832 1 0 0.283645 0 0.879112 0 0 0.287561 0 0.9137 0 0 0.291389 0 0.912671 0 0.397197 0 0.305829 0.28481 0 0.914615 0
57
+ H H8 1 0.57407204 0.16812130 0.27542967 1 0 0.080949 0 0.982403 0 0 0.086166 0 1.054864 0 0 0.088926 0 1.051306 0 0.168305 0 0.120365 0.084109 0 1.057415 0
58
+ H H9 1 0.07407150 0.83187903 0.72457070 1 0 0.080938 0 0.982409 0 0 0.086152 0 1.054873 0 0 0.088912 0 1.051313 0 0.168304 0 0.120355 0.084095 0 1.057423 0
59
+ H H10 1 0.23779769 0.16409353 0.07309757 1 0 0.096299 0 0.957147 0 0 0.110254 0 1.012454 0 0 0.112849 0 1.011203 0 0.078787 0 0.111063 0.10831 0 1.013464 0
60
+ H H11 1 0.73779710 0.83590772 0.92690288 1 0 0.096329 0 0.95711 0 0 0.110275 0 1.012429 0 0 0.112869 0 1.011178 0 0.078775 0 0.11107 0.10833 0 1.013439 0
61
+ H H12 1 0.57135079 0.51158925 0.06682464 1 0 0.077244 0 0.949984 0 0 0.082348 0 1.018638 0 0 0.085446 0 1.015501 0 0.118193 0 0.114711 0.080019 0 1.021183 0
62
+ H H13 1 0.07135138 0.48841108 0.93317505 1 0 0.077233 0 0.949984 0 0 0.08234 0 1.018639 0 0 0.085438 0 1.0155 0 0.118191 0 0.11471 0.080012 0 1.021184 0
63
+ H H14 1 0.35856509 0.32026295 0.96632312 1 0 0.092172 0 0.915493 0 0 0.111362 0 0.968633 0 0 0.112713 0 0.96818 0 0.035565 0 0.101442 0.110338 0 0.96908 0
64
+ H H15 1 0.85856450 0.67973738 0.03367725 1 0 0.092175 0 0.915509 0 0 0.111383 0 0.968627 0 0 0.112736 0 0.968172 0 0.035554 0 0.101445 0.110358 0 0.969077 0
65
+ H H16 1 0.55760040 0.32187979 0.96733763 1 0 0.092168 0 0.932899 0 0 0.105053 0 0.999141 0 0 0.106934 0 0.997839 0 0.046102 0 0.096768 0.103662 0 1.000109 0
66
+ H H17 1 0.05759987 0.67812054 0.03266274 1 0 0.092165 0 0.93288 0 0 0.105047 0 0.999129 0 0 0.106928 0 0.997826 0 0.046122 0 0.096765 0.103657 0 1.000096 0
67
+ H H18 1 0.26062039 0.58954115 0.29641097 1 0 0.119903 0 0.893005 0 0 0.14252 0 0.936554 0 0 0.144766 0 0.93607 0 0.088392 0 0.114931 0.140925 0 0.937145 0
68
+ H H19 1 0.76062092 0.41046011 0.70358948 1 0 0.119931 0 0.893004 0 0 0.142552 0 0.93655 0 0 0.1448 0 0.936067 0 0.088419 0 0.11493 0.140958 0 0.937141 0
69
+ H H20 1 0.14078503 0.63185120 0.21054686 1 0 0.10164 0 0.949611 0 0 0.112718 0 1.018686 0 0 0.115267 0 1.017591 0 0.051599 0 0.100249 0.11092 0 1.019526 0
70
+ H H21 1 0.64078444 0.36814913 0.78945283 1 0 0.101679 0 0.949685 0 0 0.11277 0 1.018733 0 0 0.11532 0 1.017639 0 0.05159 0 0.100275 0.110973 0 1.019572 0
71
+ H H22 1 0.12500404 0.86481750 0.19696514 1 0 0.288823 0 0.879346 0 0 0.291203 0 0.915838 0 0 0.295239 0 0.914475 0 0.407583 0 0.307968 0.288339 0 0.916927 0
72
+ H H23 1 0.62500346 0.13518283 0.80303523 1 0 0.288803 0 0.87934 0 0 0.29118 0 0.915833 0 0 0.295217 0 0.914469 0 0.407576 0 0.30797 0.288316 0 0.916922 0
73
+ H H24 1 0.30326179 0.86642046 0.16934288 1 0 0.302391 0 0.87153 0 0 0.299979 0 0.9131 0 0 0.304876 0 0.910403 0 0.432433 0 0.309933 0.29653 0 0.915026 0
74
+ H H25 1 0.80326232 0.13357987 0.83065680 1 0 0.302377 0 0.871536 0 0 0.299963 0 0.913106 0 0 0.30486 0 0.910409 0 0.432434 0 0.309931 0.296513 0 0.915032 0
75
+ H H26 1 0.18614656 0.79915713 0.34638332 1 0 0.072418 0 0.966131 0 0 0.087884 0 1.030284 0 0 0.088683 0 1.030491 0 0.095849 0 0.104816 0.087244 0 1.030225 0
76
+ H H27 1 0.68614598 0.20084319 0.65361637 1 0 0.072398 0 0.966119 0 0 0.087864 0 1.030275 0 0 0.088664 0 1.030483 0 0.095845 0 0.104798 0.087225 0 1.030214 0
77
+ H H28 1 0.37722824 0.80292576 0.31286535 1 0 0.071357 0 0.93053 0 0 0.086009 0 0.995303 0 0 0.086842 0 0.99503 0 0.064656 0 0.107972 0.085301 0 0.995656 0
78
+ H H29 1 0.87722877 0.19707549 0.68713510 1 0 0.071342 0 0.930529 0 0 0.085994 0 0.995306 0 0 0.086828 0 0.995031 0 0.064653 0 0.107966 0.085288 0 0.99566 0
79
+ H H30 1 0.24901570 0.72322097 0.61458130 1 0 0.103216 0 0.95321 0 0 0.116411 0 1.009937 0 0 0.119136 0 1.008626 0 0.091656 0 0.113888 0.114434 0 1.01098 0
80
+ H H31 1 0.74901623 0.27677751 0.38541823 1 0 0.103145 0 0.953259 0 0 0.116337 0 1.009998 0 0 0.119064 0 1.008687 0 0.0915 0 0.113853 0.114361 0 1.011041 0
81
+ H H32 1 0.24135822 0.48950872 0.09995249 1 0 0.306583 0 0.933279 0 0 0.287257 0 0.999938 0 0 0.295991 0 0.993468 0 0.532639 0 0.299316 0.281067 0 1.004592 0
82
+ H H33 1 0.74135875 0.51049161 0.90004719 1 0 0.306553 0 0.933332 0 0 0.287223 0 0.999997 0 0 0.295957 0 0.993527 0 0.532637 0 0.2993 0.281034 0 1.00465 0
83
+ H H34 1 0.61480466 0.03525406 0.54779850 1 0 0.069038 0 0.939092 0 0 0.075228 0 1.009198 0 0 0.077491 0 1.006883 0 0.087179 0 0.110183 0.073497 0 1.011077 0
84
+ H H35 1 0.11480413 0.96474534 0.45220179 1 0 0.069009 0 0.939103 0 0 0.075191 0 1.009236 0 0 0.077454 0 1.00692 0 0.087198 0 0.110163 0.073461 0 1.011113 0
85
+ H H36 1 0.29356701 0.04608424 0.60062251 1 0 0.301759 0 0.919855 0 0 0.282686 0 0.988685 0 0 0.29098 0 0.982363 0 0.511532 0 0.298351 0.276797 0 0.993176 0
86
+ H H37 1 0.79356530 0.95391609 0.39937649 1 0 0.301736 0 0.919885 0 0 0.282676 0 0.988703 0 0 0.29097 0 0.982381 0 0.511485 0 0.298344 0.276787 0 0.993194 0
87
+ H H38 1 0.38122462 0.36508110 0.75948254 1 0 0.053792 0 0.916368 0 0 0.076334 0 0.9703 0 0 0.076095 0 0.9713 0 0.04045 0 0.104269 0.076385 0 0.969786 0
88
+ H H39 1 0.88122403 0.63491738 0.24051698 1 0 0.053755 0 0.916393 0 0 0.076322 0 0.970318 0 0 0.076083 0 0.971318 0 0.040498 0 0.104269 0.076372 0 0.969806 0
89
+ H H40 1 0.40579405 0.44915609 0.66371180 1 0 0.067722 0 0.917695 0 0 0.083139 0 0.978484 0 0 0.084326 0 0.977882 0 0.089745 0 0.107039 0.082116 0 0.979214 0
90
+ H H41 1 0.90579458 0.55084423 0.33628857 1 0 0.067744 0 0.917662 0 0 0.083179 0 0.978453 0 0 0.084365 0 0.977854 0 0.089739 0 0.107056 0.082156 0 0.979183 0
91
+ H H42 1 0.56505337 0.77270918 0.82938451 1 0 0.069837 0 0.983447 0 0 0.076639 0 1.054876 0 0 0.079353 0 1.050989 0 0.118632 0 0.117547 0.074637 0 1.057651 0
92
+ H H43 1 0.06505284 0.22729022 0.17061509 1 0 0.069874 0 0.983453 0 0 0.076682 0 1.054873 0 0 0.079397 0 1.050986 0 0.118559 0 0.11756 0.07468 0 1.057647 0
93
+ H H44 1 0.19915825 0.22279878 0.66860056 1 0 0.115239 0 0.932016 0 0 0.128929 0 0.99134 0 0 0.13196 0 0.989396 0 0.088363 0 0.104402 0.126745 0 0.992848 0
94
+ H H45 1 0.69915878 0.77720063 0.33139768 1 0 0.115222 0 0.932 0 0 0.128919 0 0.991328 0 0 0.131949 0 0.989387 0 0.088644 0 0.104383 0.126729 0 0.992833 0
95
+ H H46 1 0.21110155 0.31540223 0.57624410 1 0 0.100822 0 0.92025 0 0 0.119802 0 0.971947 0 0 0.122249 0 0.970536 0 0.054856 0 0.104785 0.118066 0 0.973111 0
96
+ H H47 1 0.71110096 0.68459810 0.42375490 1 0 0.100815 0 0.920247 0 0 0.119795 0 0.971953 0 0 0.122244 0 0.970541 0 0.054871 0 0.104792 0.118056 0 0.973114 0
97
+ H H48 1 0.37617774 0.83923211 0.49410455 1 0 0.093864 0 0.922122 0 0 0.112793 0 0.97914 0 0 0.11368 0 0.979288 0 0.058102 0 0.104105 0.112088 0 0.97912 0
98
+ H H49 1 0.87617716 0.16076822 0.50589514 1 0 0.093842 0 0.922142 0 0 0.112779 0 0.979142 0 0 0.113665 0 0.979289 0 0.058082 0 0.104097 0.112074 0 0.979123 0
99
+ H H50 1 0.57289525 0.82328671 0.49521952 1 0 0.090272 0 0.95001 0 0 0.105311 0 1.014493 0 0 0.106069 0 1.014592 0 0.058665 0 0.099366 0.104698 0 1.014526 0
100
+ H H51 1 0.07289472 0.17671269 0.50478077 1 0 0.090294 0 0.949975 0 0 0.105335 0 1.014458 0 0 0.106084 0 1.014566 0 0.058665 0 0.099371 0.104722 0 1.014493 0
101
+ C C52 1 0.51200865 0.19178535 0.21583937 1 0 0.19774 0 3.765046 0 0 0.146652 0 4.024146 0 0 0.160608 0 4.037862 0 0.953963 0 0.112394 0.137591 0 4.014473 0
102
+ C C53 1 0.01200812 0.80821591 0.78416040 1 0 0.197768 0 3.765061 0 0 0.14668 0 4.024163 0 0 0.160637 0 4.037877 0 0.953954 0 0.112408 0.137619 0 4.014488 0
103
+ C C54 1 0.34012320 0.18924208 0.11055982 1 0 -0.088396 0 3.774004 0 0 -0.126659 0 4.034661 0 0 -0.127416 0 4.057048 0 0.32418 0 -0.026233 -0.126118 0 4.01945 0
104
+ C C55 1 0.84012373 0.81075825 0.88944055 1 0 -0.088412 0 3.773981 0 0 -0.126669 0 4.03464 0 0 -0.127427 0 4.057026 0 0.324195 0 -0.026235 -0.126129 0 4.019429 0
105
+ C C56 1 0.45134221 0.26890800 0.08908053 1 0 0.170597 0 3.793368 0 0 0.169353 0 4.054376 0 0 0.172496 0 4.080225 0 0.390986 0 0.061434 0.167196 0 4.036839 0
106
+ C C57 1 0.95134275 0.73109233 0.91091915 1 0 0.170532 0 3.793407 0 0 0.169284 0 4.054425 0 0 0.172427 0 4.080274 0 0.390997 0 0.06141 0.167128 0 4.036886 0
107
+ C C58 1 0.44156808 0.54828153 0.94992406 1 0 0.641664 0 3.867416 0 0 0.591538 0 4.171178 0 0 0.624088 0 4.164124 0 1.578648 0 0.210807 0.569464 0 4.1752 0
108
+ C C59 1 0.94156862 0.45171972 0.05007571 1 0 0.641595 0 3.86743 0 0 0.591488 0 4.171178 0 0 0.624035 0 4.164127 0 1.57864 0 0.210785 0.569415 0 4.175199 0
109
+ C C60 1 0.46113981 0.48553741 0.03815590 1 0 0.041706 0 3.628466 0 0 0.023051 0 3.866896 0 0 0.023022 0 3.878671 0 0.330424 0 0.008835 0.022908 0 3.859241 0
110
+ C C61 1 0.96114035 0.51446292 0.96184447 1 0 0.041732 0 3.628436 0 0 0.023061 0 3.866877 0 0 0.023034 0 3.878651 0 0.330421 0 0.008829 0.022919 0 3.859226 0
111
+ C C62 1 0.45736807 0.34390386 0.00984568 1 0 -0.195202 0 3.71277 0 0 -0.244579 0 3.968614 0 0 -0.245342 0 3.979671 0 0.015645 0 -0.151391 -0.243809 0 3.960959 0
112
+ C C63 1 0.95736748 0.65609647 0.99015469 1 0 -0.195181 0 3.712749 0 0 -0.244564 0 3.968583 0 0 -0.245331 0 3.979646 0 0.015632 0 -0.151377 -0.243795 0 3.960928 0
113
+ C C64 1 0.25085967 0.65209739 0.24229813 1 0 -0.281253 0 3.678384 0 0 -0.322008 0 3.938933 0 0 -0.327548 0 3.946881 0 -0.088392 0 -0.159794 -0.31821 0 3.933446 0
114
+ C C65 1 0.75085908 0.34790294 0.75770224 1 0 -0.281361 0 3.678448 0 0 -0.322128 0 3.939038 0 0 -0.327676 0 3.946999 0 -0.088427 0 -0.159829 -0.318331 0 3.933556 0
115
+ C C66 1 0.26297731 0.78484339 0.28762960 1 0 0.083992 0 3.640038 0 0 0.022554 0 3.912346 0 0 0.027219 0 3.923578 0 0.289281 0 -0.07888 0.01953 0 3.904622 0
116
+ C C67 1 0.76297672 0.21515602 0.71237069 1 0 0.084016 0 3.640023 0 0 0.022576 0 3.912349 0 0 0.027238 0 3.923587 0 0.28931 0 -0.078872 0.019553 0 3.904618 0
117
+ C C68 1 0.46272562 0.82771985 0.62551909 1 0 0.179377 0 3.774027 0 0 0.180015 0 4.030237 0 0 0.183409 0 4.055065 0 0.368563 0 0.065355 0.17755 0 4.013616 0
118
+ C C69 1 0.96272504 0.17227956 0.37448051 1 0 0.179367 0 3.773982 0 0 0.180015 0 4.030174 0 0 0.18341 0 4.054999 0 0.368577 0 0.065371 0.177551 0 4.013554 0
119
+ C C70 1 0.34857191 0.75506550 0.65281020 1 0 -0.085998 0 3.755271 0 0 -0.1242 0 4.013418 0 0 -0.12517 0 4.035919 0 0.370093 0 -0.021557 -0.12355 0 3.998286 0
120
+ C C71 1 0.84857133 0.24493391 0.34719009 1 0 -0.085838 0 3.755235 0 0 -0.124039 0 4.013377 0 0 -0.125008 0 4.035874 0 0.370344 0 -0.021513 -0.123389 0 3.998245 0
121
+ C C72 1 0.48281478 0.02638224 0.42399216 1 0 0.642125 0 3.867391 0 0 0.59208 0 4.174123 0 0 0.62425 0 4.16783 0 1.600297 0 0.210962 0.570177 0 4.177706 0
122
+ C C73 1 0.98281196 0.97361809 0.57600821 1 0 0.641887 0 3.867577 0 0 0.591873 0 4.174291 0 0 0.624042 0 4.167998 0 1.60028 0 0.210853 0.569969 0 4.177873 0
123
+ C C74 1 0.50021063 0.00901157 0.52708466 1 0 0.050772 0 3.637055 0 0 0.028183 0 3.883286 0 0 0.028654 0 3.894763 0 0.32062 0 0.007293 0.027792 0 3.8755 0
124
+ C C75 1 0.00021010 0.99098876 0.47291571 1 0 0.050905 0 3.637014 0 0 0.028268 0 3.883326 0 0 0.028742 0 3.894799 0 0.320622 0 0.007333 0.027878 0 3.875541 0
125
+ C C76 1 0.37520323 0.61933662 0.17254624 1 0 0.571461 0 3.809107 0 0 0.526053 0 4.110221 0 0 0.554936 0 4.109936 0 1.380675 0 0.23071 0.506587 0 4.109716 0
126
+ C C77 1 0.87520153 0.38066371 0.82745413 1 0 0.571482 0 3.809073 0 0 0.526018 0 4.11028 0 0 0.554903 0 4.109997 0 1.380636 0 0.230667 0.506553 0 4.109775 0
127
+ C C78 1 0.32518038 0.39414636 0.69843298 1 0 0.11019 0 3.637201 0 0 0.051384 0 3.907345 0 0 0.056182 0 3.918901 0 0.267888 0 -0.06929 0.048226 0 3.899402 0
128
+ C C79 1 0.82518092 0.60585304 0.30156663 1 0 0.110254 0 3.637131 0 0 0.051383 0 3.907389 0 0 0.05618 0 3.918948 0 0.26784 0 -0.069311 0.048219 0 3.899442 0
129
+ C C80 1 0.50891638 0.78253705 0.76478924 1 0 0.194111 0 3.784867 0 0 0.141643 0 4.046268 0 0 0.155593 0 4.060169 0 0.968174 0 0.11022 0.132601 0 4.036487 0
130
+ C C81 1 0.00891697 0.21746143 0.23521029 1 0 0.194054 0 3.784915 0 0 0.141586 0 4.046306 0 0 0.155535 0 4.060209 0 0.96776 0 0.11022 0.132546 0 4.036526 0
131
+ C C82 1 0.27457082 0.28193346 0.63340937 1 0 -0.288962 0 3.679297 0 0 -0.329324 0 3.935871 0 0 -0.33453 0 3.942648 0 -0.077389 0 -0.162704 -0.325753 0 3.931186 0
132
+ C C83 1 0.77457023 0.71806687 0.36658962 1 0 -0.288921 0 3.679244 0 0 -0.329294 0 3.935863 0 0 -0.334504 0 3.942645 0 -0.077688 0 -0.162682 -0.325699 0 3.931149 0
133
+ C C84 1 0.47812217 0.86982259 0.53245727 1 0 -0.195913 0 3.717377 0 0 -0.244329 0 3.967439 0 0 -0.245104 0 3.979407 0 0.004166 0 -0.150468 -0.243621 0 3.959258 0
134
+ C C85 1 0.97812158 0.13017681 0.46754439 1 0 -0.195916 0 3.71736 0 0 -0.244329 0 3.967431 0 0 -0.245097 0 3.979398 0 0.004162 0 -0.150451 -0.243619 0 3.959246 0
135
+ C C86 1 0.40512352 0.20879137 0.58871156 1 0 0.583218 0 3.814561 0 0 0.542995 0 4.110515 0 0 0.57156 0 4.109857 0 1.377509 0 0.228139 0.523761 0 4.110246 0
136
+ C C87 1 0.90512293 0.79120896 0.41128812 1 0 0.583186 0 3.814703 0 0 0.542979 0 4.110659 0 0 0.571544 0 4.110002 0 1.377771 0 0.22812 0.523741 0 4.110387 0
137
+ N N88 1 0.19716341 0.47322829 0.73194934 1 0 -0.629412 0 3.112151 0 0 -0.572751 0 3.376721 0 0 -0.59107 0 3.372898 0 -1.16122 0 -0.625145 -0.559992 0 3.37906 0
138
+ N N89 1 0.69716283 0.52677111 0.26805027 1 0 -0.629398 0 3.112162 0 0 -0.57272 0 3.376751 0 0 -0.591039 0 3.372929 0 -1.161226 0 -0.62509 -0.559959 0 3.379088 0
139
+ N N90 1 0.37886323 0.72661107 0.74068746 1 0 -0.408119 0 3.399022 0 0 -0.319916 0 3.701334 0 0 -0.34033 0 3.714817 0 -1.29469 0 -0.387408 -0.306097 0 3.691802 0
140
+ N N91 1 0.87886264 0.27338834 0.25931284 1 0 -0.408228 0 3.399044 0 0 -0.320032 0 3.701372 0 0 -0.340444 0 3.714853 0 -1.29476 0 -0.38744 -0.306213 0 3.691842 0
141
+ N N92 1 0.37896939 0.14090796 0.19088513 1 0 -0.420737 0 3.371133 0 0 -0.33302 0 3.670131 0 0 -0.353594 0 3.683236 0 -1.272137 0 -0.388268 -0.318992 0 3.660771 0
142
+ N N93 1 0.87896992 0.85909237 0.80911456 1 0 -0.420777 0 3.371196 0 0 -0.33305 0 3.67018 0 0 -0.353624 0 3.683284 0 -1.27215 0 -0.388278 -0.319022 0 3.66082 0
143
+ N N94 1 0.56003443 0.26995474 0.15691567 1 0 -0.459626 0 3.281724 0 0 -0.374563 0 3.572453 0 0 -0.395959 0 3.584948 0 -1.274331 0 -0.381078 -0.360068 0 3.563642 0
144
+ N N95 1 0.06003502 0.73004559 0.84308401 1 0 -0.459559 0 3.281696 0 0 -0.374505 0 3.572426 0 0 -0.395902 0 3.58492 0 -1.274323 0 -0.38106 -0.36001 0 3.563614 0
145
+ N N96 1 0.23019273 0.87866665 0.22377101 1 0 -0.610756 0 3.095729 0 0 -0.55521 0 3.357423 0 0 -0.572269 0 3.352494 0 -1.117578 0 -0.611038 -0.543361 0 3.360651 0
146
+ N N97 1 0.73019215 0.12133276 0.77622928 1 0 -0.610676 0 3.09572 0 0 -0.555116 0 3.357401 0 0 -0.572173 0 3.352474 0 -1.117588 0 -0.611004 -0.543265 0 3.360631 0
147
+ N N98 1 0.56444766 0.84553198 0.69777596 1 0 -0.461578 0 3.265657 0 0 -0.375337 0 3.556529 0 0 -0.396798 0 3.56836 0 -1.252479 0 -0.375289 -0.360674 0 3.548125 0
148
+ N N99 1 0.06444601 0.15446743 0.30222501 1 0 -0.461537 0 3.265723 0 0 -0.375291 0 3.556579 0 0 -0.396754 0 3.568412 0 -1.251994 0 -0.375277 -0.36063 0 3.548176 0
149
+ N N100 1 0.34907034 0.52469059 0.10720111 1 0 -0.437756 0 3.328418 0 0 -0.385647 0 3.574598 0 0 -0.408042 0 3.585189 0 -1.253539 0 -0.415396 -0.370383 0 3.567145 0
150
+ N N101 1 0.84906976 0.47530973 0.89279926 1 0 -0.437693 0 3.328386 0 0 -0.385554 0 3.574575 0 0 -0.407947 0 3.585167 0 -1.253514 0 -0.41535 -0.370291 0 3.567124 0
151
+ N N102 1 0.39483196 0.08402039 0.58485469 1 0 -0.458453 0 3.294303 0 0 -0.40891 0 3.544737 0 0 -0.430538 0 3.553216 0 -1.238741 0 -0.424546 -0.394022 0 3.538551 0
152
+ N N103 1 0.89483026 0.91597994 0.41514499 1 0 -0.458494 0 3.294286 0 0 -0.408958 0 3.544736 0 0 -0.430585 0 3.553214 0 -1.238713 0 -0.424594 -0.394075 0 3.538557 0
153
+ O O104 1 0.30733192 0.58500806 0.93592184 1 0 -0.634416 0 2.091737 0 0 -0.556596 0 2.369246 0 0 -0.58398 0 2.353882 0 -1.183736 0 -0.332737 -0.53754 0 2.379132 0
154
+ O O105 1 0.80733245 0.41499227 0.06407853 1 0 -0.634372 0 2.091711 0 0 -0.556571 0 2.369246 0 0 -0.583951 0 2.353881 0 -1.183719 0 -0.332721 -0.537514 0 2.379134 0
155
+ O O106 1 0.54932603 0.55478871 0.89592654 1 0 -0.614435 0 1.953534 0 0 -0.570184 0 2.182962 0 0 -0.593821 0 2.174887 0 -1.204728 0 -0.317346 -0.553675 0 2.187977 0
156
+ O O107 1 0.04932661 0.44521070 0.10407376 1 0 -0.614405 0 1.953534 0 0 -0.570163 0 2.182962 0 0 -0.593803 0 2.174896 0 -1.204734 0 -0.317324 -0.553655 0 2.187979 0
157
+ O O108 1 0.34889489 0.05659234 0.40195376 1 0 -0.651492 0 2.096267 0 0 -0.569709 0 2.377676 0 0 -0.598014 0 2.362878 0 -1.194377 0 -0.3388 -0.549974 0 2.387177 0
158
+ O O109 1 0.84889207 0.94340521 0.59804500 1 0 -0.65134 0 2.09636 0 0 -0.569565 0 2.377742 0 0 -0.59787 0 2.362946 0 -1.194402 0 -0.338737 -0.549829 0 2.387241 0
159
+ O O110 1 0.49736757 0.67703678 0.17989059 1 0 -0.595693 0 1.899852 0 0 -0.551253 0 2.111323 0 0 -0.571095 0 2.102828 0 -1.187243 0 -0.329746 -0.53757 0 2.116806 0
160
+ O O111 1 0.99736699 0.32296355 0.82010978 1 0 -0.595724 0 1.899843 0 0 -0.551269 0 2.111353 0 0 -0.571111 0 2.102858 0 -1.187205 0 -0.329737 -0.537587 0 2.116836 0
161
+ O O112 1 0.59031569 0.00295419 0.37011276 1 0 -0.613134 0 1.922887 0 0 -0.56957 0 2.146853 0 0 -0.592108 0 2.138112 0 -1.190159 0 -0.321138 -0.553866 0 2.152442 0
162
+ O O113 1 0.09031292 0.99704614 0.62988761 1 0 -0.613089 0 1.922952 0 0 -0.569507 0 2.146876 0 0 -0.592045 0 2.138137 0 -1.190116 0 -0.321105 -0.553803 0 2.152463 0
163
+ O O114 1 0.51413312 0.26191216 0.55727898 1 0 -0.584959 0 1.853666 0 0 -0.548874 0 2.061218 0 0 -0.568049 0 2.053532 0 -1.163322 0 -0.33277 -0.535572 0 2.066265 0
164
+ O O115 1 0.01413148 0.73808724 0.44271994 1 0 -0.58496 0 1.853778 0 0 -0.548866 0 2.061311 0 0 -0.568039 0 2.053623 0 -1.163558 0 -0.332746 -0.535564 0 2.066358 0
qmof_database/relaxed_structures/qmof-84bae9f.cif ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH20C10S2(NO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.49684987
5
+ _cell_length_b 9.00298083
6
+ _cell_length_c 11.81036371
7
+ _cell_angle_alpha 112.48521206
8
+ _cell_angle_beta 100.16057330
9
+ _cell_angle_gamma 89.95442623
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH20C10S2(NO)2
12
+ _chemical_formula_sum 'Cd2 H40 C20 S4 N4 O4'
13
+ _cell_volume 723.02817025
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 0.75015114 0.93923150 0.00028458 1 0 0.645067 0.790711 0 2.336246 0
34
+ Cd Cd1 1 0.24983771 0.06077150 0.99972472 1 0 0.645069 0.790756 0 2.336138 0
35
+ H H2 1 0.29377915 0.84133199 0.41243214 1 0 0.104868 0.077993 0 0.999674 0
36
+ H H3 1 0.20728143 0.42818947 0.58729807 1 0 0.104908 0.07797 0 0.999674 0
37
+ H H4 1 0.70623065 0.15867819 0.58758081 1 0 0.104897 0.078085 0 0.999656 0
38
+ H H5 1 0.79274049 0.57180275 0.41268303 1 0 0.104879 0.077891 0 0.999731 0
39
+ H H6 1 0.06225433 0.88022587 0.38603019 1 0 0.099538 0.081543 0 1.016513 0
40
+ H H7 1 0.43865220 0.49382887 0.61410680 1 0 0.099345 0.080915 0 1.017232 0
41
+ H H8 1 0.93775484 0.11977707 0.61398309 1 0 0.099617 0.081679 0 1.016525 0
42
+ H H9 1 0.56136636 0.50618855 0.38590503 1 0 0.099383 0.080979 0 1.017273 0
43
+ H H10 1 0.24160936 0.11217873 0.56811538 1 0 0.082666 0.118991 0 1.041746 0
44
+ H H11 1 0.25983141 0.54285800 0.43187981 1 0 0.082194 0.118368 0 1.042714 0
45
+ H H12 1 0.75839660 0.88783390 0.43189278 1 0 0.082605 0.118986 0 1.041726 0
46
+ H H13 1 0.74019516 0.45714140 0.56811155 1 0 0.082167 0.118307 0 1.042715 0
47
+ H H14 1 0.14659194 0.17094186 0.44296073 1 0 0.081985 0.111471 0 1.041734 0
48
+ H H15 1 0.35370667 0.72752426 0.55708935 1 0 0.081968 0.11177 0 1.041152 0
49
+ H H16 1 0.85341455 0.82906113 0.55704380 1 0 0.082033 0.111549 0 1.041646 0
50
+ H H17 1 0.64631926 0.27246789 0.44290320 1 0 0.081986 0.111794 0 1.041117 0
51
+ H H18 1 0.38128152 0.13846520 0.46837339 1 0 0.084187 0.114719 0 1.02994 0
52
+ H H19 1 0.11915768 0.66890329 0.53110466 1 0 0.084484 0.115405 0 1.029433 0
53
+ H H20 1 0.61872257 0.86154141 0.53163363 1 0 0.084156 0.114729 0 1.029917 0
54
+ H H21 1 0.88087484 0.33110214 0.46888577 1 0 0.084472 0.115372 0 1.029372 0
55
+ H H22 1 0.49145632 0.93001003 0.30016607 1 0 0.0971 0.072299 0 0.997308 0
56
+ H H23 1 0.00867812 0.62884276 0.69936400 1 0 0.09729 0.072692 0 0.997517 0
57
+ H H24 1 0.50855120 0.06998932 0.69984090 1 0 0.097142 0.072407 0 0.997274 0
58
+ H H25 1 0.99130041 0.37114953 0.30061897 1 0 0.097293 0.072768 0 0.997339 0
59
+ H H26 1 0.39663801 0.89289333 0.14324206 1 0 0.098873 0.08112 0 1.054788 0
60
+ H H27 1 0.10293454 0.74884272 0.85650189 1 0 0.099248 0.081729 0 1.053643 0
61
+ H H28 1 0.60336419 0.10710724 0.85676551 1 0 0.098829 0.081092 0 1.054835 0
62
+ H H29 1 0.89703838 0.25114719 0.14347636 1 0 0.099234 0.081731 0 1.053613 0
63
+ H H30 1 0.55890074 0.65853221 0.16052122 1 0 0.086965 0.124965 0 1.022973 0
64
+ H H31 1 0.94164501 0.49672535 0.83859390 1 0 0.08747 0.126143 0 1.020735 0
65
+ H H32 1 0.44109846 0.34146477 0.83948072 1 0 0.086978 0.124975 0 1.022874 0
66
+ H H33 1 0.05833901 0.50326810 0.16139681 1 0 0.087481 0.126186 0 1.020739 0
67
+ H H34 1 0.32404484 0.60454361 0.09606357 1 0 0.088634 0.124675 0 1.015714 0
68
+ H H35 1 0.17649304 0.50735163 0.90305353 1 0 0.088525 0.124434 0 1.015711 0
69
+ H H36 1 0.67595758 0.39545939 0.90394219 1 0 0.08864 0.124653 0 1.015815 0
70
+ H H37 1 0.82349623 0.49265512 0.09693153 1 0 0.088573 0.124483 0 1.015715 0
71
+ H H38 1 0.40851438 0.63263514 0.25352426 1 0 0.079038 0.104159 0 1.051005 0
72
+ H H39 1 0.09221564 0.37790588 0.74545537 1 0 0.079071 0.1035 0 1.051861 0
73
+ H H40 1 0.59148899 0.36736303 0.74647850 1 0 0.078998 0.104096 0 1.050968 0
74
+ H H41 1 0.90777141 0.62209119 0.25453505 1 0 0.079072 0.10353 0 1.051905 0
75
+ C C42 1 0.06736186 0.90679475 0.17374408 1 0 0.213697 0.432428 0 4.182892 0
76
+ C C43 1 0.43253012 0.73285155 0.82648177 1 0 0.213762 0.430647 0 4.184646 0
77
+ C C44 1 0.93264225 0.09319620 0.82625494 1 0 0.213557 0.432238 0 4.182549 0
78
+ C C45 1 0.56744175 0.26715873 0.17352522 1 0 0.213827 0.430785 0 4.184123 0
79
+ C C46 1 0.19963018 0.91980716 0.38403125 1 0 -0.063434 -2.1e-05 0 3.905459 0
80
+ C C47 1 0.30113524 0.53527866 0.61591761 1 0 -0.063115 0.000945 0 3.90457 0
81
+ C C48 1 0.80037701 0.08020424 0.61598091 1 0 -0.063554 -0.000301 0 3.905939 0
82
+ C C49 1 0.69887537 0.46472438 0.38407639 1 0 -0.063015 0.001043 0 3.904546 0
83
+ C C50 1 0.24564992 0.09595097 0.47154784 1 0 -0.249692 -0.391404 0 3.946385 0
84
+ C C51 1 0.25511534 0.62362035 0.52835813 1 0 -0.250158 -0.392851 0 3.946035 0
85
+ C C52 1 0.75435728 0.90406044 0.52846179 1 0 -0.249628 -0.391458 0 3.946325 0
86
+ C C53 1 0.74490404 0.37637424 0.47163184 1 0 -0.250141 -0.392735 0 3.945837 0
87
+ C C54 1 0.38783123 0.85524932 0.21975052 1 0 -0.070279 -0.010814 0 3.919043 0
88
+ C C55 1 0.11223816 0.63469694 0.77982265 1 0 -0.070231 -0.011562 0 3.917783 0
89
+ C C56 1 0.61217610 0.14474764 0.78025318 1 0 -0.070354 -0.01095 0 3.919209 0
90
+ C C57 1 0.88773766 0.36529536 0.22016001 1 0 -0.070307 -0.011611 0 3.917711 0
91
+ C C58 1 0.42137189 0.67734731 0.18067908 1 0 -0.247651 -0.377135 0 3.932892 0
92
+ C C59 1 0.07916403 0.49551366 0.81846224 1 0 -0.247808 -0.3772 0 3.930479 0
93
+ C C60 1 0.57863137 0.32264965 0.81932585 1 0 -0.247608 -0.377021 0 3.932863 0
94
+ C C61 1 0.92082137 0.50447982 0.18152270 1 0 -0.247871 -0.377383 0 3.930496 0
95
+ S S62 1 0.85674760 0.95008500 0.21872430 1 0 -0.199314 -0.435104 0 2.333784 0
96
+ S S63 1 0.64347450 0.73116342 0.78200247 1 0 -0.198867 -0.434255 0 2.336269 0
97
+ S S64 1 0.14325273 0.04990954 0.78128128 1 0 -0.199292 -0.435061 0 2.333758 0
98
+ S S65 1 0.35649639 0.26885164 0.21801512 1 0 -0.198908 -0.43434 0 2.33601 0
99
+ N N66 1 0.20987037 0.89184756 0.25508166 1 0 -0.27725 -0.102214 0 3.610485 0
100
+ N N67 1 0.29032208 0.63643768 0.74478620 1 0 -0.276605 -0.100102 0 3.608519 0
101
+ N N68 1 0.79014109 0.10815055 0.74493047 1 0 -0.277058 -0.102015 0 3.610626 0
102
+ N N69 1 0.70965810 0.36355821 0.25520056 1 0 -0.276561 -0.100161 0 3.608685 0
103
+ O O70 1 0.08331347 0.88862601 0.06309257 1 0 -0.333148 -0.523589 0 2.38862 0
104
+ O O71 1 0.41602415 0.82524807 0.93713067 1 0 -0.333365 -0.523371 0 2.390209 0
105
+ O O72 1 0.91669268 0.11135764 0.93691724 1 0 -0.333147 -0.52355 0 2.388016 0
106
+ O O73 1 0.58392711 0.17474300 0.06286578 1 0 -0.333414 -0.523496 0 2.390066 0
qmof_database/relaxed_structures/qmof-857f34a.cif ADDED
@@ -0,0 +1,159 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdB5H9C2N2O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.67253288
5
+ _cell_length_b 11.27779041
6
+ _cell_length_c 14.35402373
7
+ _cell_angle_alpha 90.00009140
8
+ _cell_angle_beta 90.00002377
9
+ _cell_angle_gamma 92.02608321
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdB5H9C2N2O9
12
+ _chemical_formula_sum 'Cd4 B20 H36 C8 N8 O36'
13
+ _cell_volume 1079.48549563
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 0.88730491 0.29123221 0.26738035 1 0 1.249101 0 1.503588 0 0 1.055232 0 1.933561 0 0 1.108481 0 1.883686 0 0 0.873878 1.01747 0 1.967314 0
49
+ Cd Cd1 1 0.61269747 0.20876623 0.76738084 1 0 1.249032 0 1.503678 0 0 1.055144 0 1.93368 0 0 1.108391 0 1.883809 0 0 0.873848 1.017378 0 1.967434 0
50
+ Cd Cd2 1 0.11269325 0.70876707 0.73262012 1 0 1.249056 0 1.503646 0 0 1.055181 0 1.933629 0 0 1.108423 0 1.883764 0 0 0.873868 1.017416 0 1.967385 0
51
+ Cd Cd3 1 0.38730669 0.79123308 0.23261893 1 0 1.249041 0 1.503618 0 0 1.055167 0 1.933604 0 0 1.108411 0 1.883738 0 0 0.87385 1.0174 0 1.967357 0
52
+ B B4 1 0.29710893 0.42781190 0.44199831 1 0 1.133302 0 2.92642 0 0 0.977585 0 3.262416 0 0 1.019832 0 3.219149 0 0 0.093035 0.947011 0 3.294694 0
53
+ B B5 1 0.20289426 0.07218600 0.94200004 1 0 1.133301 0 2.926485 0 0 0.97756 0 3.262607 0 0 1.019762 0 3.21949 0 0 0.093077 0.947024 0 3.294782 0
54
+ B B6 1 0.70289366 0.57218564 0.55800146 1 0 1.133235 0 2.92654 0 0 0.977524 0 3.262612 0 0 1.019718 0 3.219515 0 0 0.093093 0.946981 0 3.29479 0
55
+ B B7 1 0.79711140 0.92781333 0.05799973 1 0 1.133254 0 2.926501 0 0 0.977568 0 3.262454 0 0 1.019811 0 3.219196 0 0 0.093046 0.946993 0 3.294734 0
56
+ B B8 1 0.42114309 0.32755862 0.30597926 1 0 1.220321 0 2.752092 0 0 1.056655 0 3.078209 0 0 1.089096 0 3.054079 0 0 0.069324 1.033609 0 3.096232 0
57
+ B B9 1 0.07885400 0.17243985 0.80597970 1 0 1.220194 0 2.752122 0 0 1.056512 0 3.078285 0 0 1.088943 0 3.054169 0 0 0.069273 1.033471 0 3.096292 0
58
+ B B10 1 0.57885354 0.67243976 0.69402121 1 0 1.220127 0 2.7522 0 0 1.056339 0 3.078652 0 0 1.088813 0 3.054414 0 0 0.069255 1.03332 0 3.096614 0
59
+ B B11 1 0.92114710 0.82755767 0.19402077 1 0 1.220331 0 2.75201 0 0 1.056644 0 3.078194 0 0 1.089067 0 3.054092 0 0 0.069324 1.033605 0 3.096205 0
60
+ B B12 1 0.19825009 0.48587188 0.28184464 1 0 1.207557 0 2.77358 0 0 1.043107 0 3.100518 0 0 1.076153 0 3.074627 0 0 0.063365 1.019568 0 3.119859 0
61
+ B B13 1 0.30175146 0.01412657 0.78184840 1 0 1.207573 0 2.773671 0 0 1.043126 0 3.100588 0 0 1.076219 0 3.074553 0 0 0.063401 1.019574 0 3.119973 0
62
+ B B14 1 0.80174954 0.51412652 0.71815304 1 0 1.207523 0 2.773636 0 0 1.043083 0 3.100556 0 0 1.07614 0 3.074613 0 0 0.063374 1.019543 0 3.1199 0
63
+ B B15 1 0.69825420 0.98587276 0.21815415 1 0 1.207525 0 2.773669 0 0 1.04308 0 3.100619 0 0 1.076284 0 3.074292 0 0 0.063391 1.019556 0 3.119904 0
64
+ B B16 1 0.89983202 0.60706753 0.22753667 1 0 1.231031 0 2.781012 0 0 1.06834 0 3.111238 0 0 1.111982 0 3.06722 0 0 0.147986 1.037884 0 3.141346 0
65
+ B B17 1 0.60016712 0.89292907 0.72753878 1 0 1.23103 0 2.781029 0 0 1.068281 0 3.111404 0 0 1.111956 0 3.067235 0 0 0.148015 1.037827 0 3.141505 0
66
+ B B18 1 0.10016600 0.39292820 0.77246101 1 0 1.23088 0 2.781141 0 0 1.068178 0 3.11138 0 0 1.111881 0 3.067163 0 0 0.147976 1.037724 0 3.14148 0
67
+ B B19 1 0.39983401 0.10706934 0.27246308 1 0 1.231047 0 2.781082 0 0 1.068324 0 3.11139 0 0 1.111979 0 3.067324 0 0 0.148014 1.037865 0 3.141502 0
68
+ B B20 1 0.54558530 0.52340995 0.24155425 1 0 1.169413 0 2.870466 0 0 1.009091 0 3.197283 0 0 1.052168 0 3.154777 0 0 0.115686 0.978478 0 3.227557 0
69
+ B B21 1 0.95441239 0.97658756 0.74155445 1 0 1.169426 0 2.87046 0 0 1.009063 0 3.197368 0 0 1.052121 0 3.154908 0 0 0.115654 0.978441 0 3.227662 0
70
+ B B22 1 0.45441426 0.47658668 0.75844552 1 0 1.169453 0 2.870446 0 0 1.009108 0 3.197311 0 0 1.052168 0 3.154855 0 0 0.115645 0.978486 0 3.227606 0
71
+ B B23 1 0.04558720 0.02340995 0.25844671 1 0 1.169458 0 2.870528 0 0 1.009062 0 3.197497 0 0 1.052104 0 3.155074 0 0 0.115684 0.978455 0 3.22776 0
72
+ H H24 1 0.33062512 0.38329102 0.57385679 1 0 0.40243 0 0.843317 0 0 0.387029 0 0.896696 0 0 0.394579 0 0.888513 0 0 0.3394 0.381785 0 0.902365 0
73
+ H H25 1 0.16938393 0.11671239 0.07385743 1 0 0.402356 0 0.843346 0 0 0.38699 0 0.896699 0 0 0.394535 0 0.888506 0 0 0.339398 0.381745 0 0.902372 0
74
+ H H26 1 0.66938347 0.61670656 0.42614507 1 0 0.40247 0 0.843166 0 0 0.387081 0 0.896579 0 0 0.394629 0 0.888375 0 0 0.339456 0.381841 0 0.902253 0
75
+ H H27 1 0.83062020 0.88328605 0.92613955 1 0 0.402474 0 0.84318 0 0 0.387096 0 0.896551 0 0 0.39464 0 0.888359 0 0 0.339418 0.381855 0 0.902222 0
76
+ H H28 1 0.68771564 0.42420374 0.09378937 1 0 0.05883 0 0.942028 0 0 0.080585 0 0.999751 0 0 0.080396 0 0.999965 0 0 0.112406 0.080565 0 0.999753 0
77
+ H H29 1 0.81227927 0.07579962 0.59378763 1 0 0.058814 0 0.9421 0 0 0.080542 0 0.999828 0 0 0.080351 0 1.000044 0 0 0.112415 0.080523 0 0.99983 0
78
+ H H30 1 0.31228277 0.57580175 0.90620971 1 0 0.05886 0 0.942136 0 0 0.080589 0 0.999841 0 0 0.080402 0 1.000051 0 0 0.112415 0.080568 0 0.999843 0
79
+ H H31 1 0.18771589 0.92419964 0.40621144 1 0 0.058865 0 0.942109 0 0 0.080595 0 0.999817 0 0 0.080411 0 1.000025 0 0 0.112424 0.080574 0 0.999822 0
80
+ H H32 1 0.53404588 0.29412065 0.10464755 1 0 0.078018 0 0.916028 0 0 0.097323 0 0.97248 0 0 0.098148 0 0.971998 0 0 0.115762 0.096599 0 0.972969 0
81
+ H H33 1 0.96594744 0.20588006 0.60464810 1 0 0.078042 0 0.916031 0 0 0.097296 0 0.972526 0 0 0.098122 0 0.972042 0 0 0.115762 0.096573 0 0.973015 0
82
+ H H34 1 0.46594647 0.70588302 0.89535083 1 0 0.078061 0 0.915986 0 0 0.097306 0 0.972486 0 0 0.098128 0 0.972008 0 0 0.115755 0.096581 0 0.972976 0
83
+ H H35 1 0.03404926 0.79412010 0.39535167 1 0 0.078054 0 0.916057 0 0 0.097319 0 0.972525 0 0 0.098145 0 0.972041 0 0 0.115772 0.096596 0 0.973014 0
84
+ H H36 1 0.51827823 0.37160306 0.94510183 1 0 0.066524 0 0.924682 0 0 0.087417 0 0.982401 0 0 0.087301 0 0.982895 0 0 0.109518 0.087377 0 0.982142 0
85
+ H H37 1 0.98171994 0.12839837 0.44510254 1 0 0.066558 0 0.924652 0 0 0.087414 0 0.982415 0 0 0.087325 0 0.982878 0 0 0.109521 0.087373 0 0.982156 0
86
+ H H38 1 0.48172760 0.62840070 0.05489515 1 0 0.06653 0 0.924692 0 0 0.087393 0 0.982459 0 0 0.087303 0 0.982919 0 0 0.109527 0.087355 0 0.982197 0
87
+ H H39 1 0.01827833 0.87160357 0.55489723 1 0 0.066562 0 0.92463 0 0 0.087423 0 0.982377 0 0 0.087324 0 0.98285 0 0 0.109529 0.087382 0 0.982118 0
88
+ H H40 1 0.78153606 0.37905270 0.93418366 1 0 0.071156 0 0.916541 0 0 0.091762 0 0.97161 0 0 0.092308 0 0.971453 0 0 0.111979 0.091223 0 0.971901 0
89
+ H H41 1 0.71846207 0.12094783 0.43418154 1 0 0.071191 0 0.916435 0 0 0.091791 0 0.971523 0 0 0.092336 0 0.971373 0 0 0.111979 0.091254 0 0.971813 0
90
+ H H42 1 0.21846967 0.62094841 0.06581750 1 0 0.071162 0 0.916511 0 0 0.09177 0 0.971586 0 0 0.092316 0 0.97143 0 0 0.11198 0.091232 0 0.971875 0
91
+ H H43 1 0.28153471 0.87905410 0.56581754 1 0 0.071168 0 0.916528 0 0 0.091767 0 0.971596 0 0 0.092313 0 0.971441 0 0 0.111965 0.091229 0 0.971885 0
92
+ H H44 1 0.96890273 0.28732081 0.07449576 1 0 0.289138 0 0.888165 0 0 0.287925 0 0.930107 0 0 0.293277 0 0.927103 0 0 0.302583 0.283992 0 0.932494 0
93
+ H H45 1 0.53108756 0.21267982 0.57449624 1 0 0.28917 0 0.88819 0 0 0.287956 0 0.930124 0 0 0.293307 0 0.927125 0 0 0.302667 0.284024 0 0.932504 0
94
+ H H46 1 0.03108954 0.71268109 0.92550610 1 0 0.289151 0 0.888237 0 0 0.287934 0 0.930174 0 0 0.293286 0 0.927173 0 0 0.302639 0.284002 0 0.932555 0
95
+ H H47 1 0.46890761 0.78731944 0.42550423 1 0 0.289116 0 0.888196 0 0 0.287906 0 0.930132 0 0 0.293257 0 0.927133 0 0 0.30259 0.283973 0 0.932515 0
96
+ H H48 1 0.80977897 0.17520846 0.10258048 1 0 0.303847 0 0.93061 0 0 0.288446 0 0.993861 0 0 0.295603 0 0.989009 0 0 0.295841 0.28338 0 0.997259 0
97
+ H H49 1 0.69021592 0.32479403 0.60258113 1 0 0.303859 0 0.930613 0 0 0.288455 0 0.993874 0 0 0.295619 0 0.989007 0 0 0.295823 0.283389 0 0.997271 0
98
+ H H50 1 0.19021495 0.82479700 0.89741998 1 0 0.303822 0 0.930541 0 0 0.288412 0 0.993829 0 0 0.295575 0 0.988962 0 0 0.295793 0.283345 0 0.997226 0
99
+ H H51 1 0.30978074 0.67520523 0.39741864 1 0 0.303848 0 0.930597 0 0 0.288439 0 0.993868 0 0 0.295601 0 0.989003 0 0 0.295824 0.283373 0 0.997263 0
100
+ H H52 1 0.55461679 0.15129824 0.95657165 1 0 0.299493 0 0.898307 0 0 0.292546 0 0.949606 0 0 0.297919 0 0.946641 0 0 0.307832 0.288697 0 0.951795 0
101
+ H H53 1 0.94538582 0.34870147 0.45657054 1 0 0.299485 0 0.898392 0 0 0.292525 0 0.949711 0 0 0.297895 0 0.946748 0 0 0.30783 0.288675 0 0.951899 0
102
+ H H54 1 0.44538601 0.84870462 0.04342812 1 0 0.299507 0 0.898334 0 0 0.292537 0 0.949665 0 0 0.297911 0 0.946713 0 0 0.307812 0.288687 0 0.951847 0
103
+ H H55 1 0.05461388 0.65129870 0.54343062 1 0 0.299467 0 0.898329 0 0 0.292513 0 0.949639 0 0 0.297882 0 0.946687 0 0 0.307829 0.288661 0 0.951824 0
104
+ H H56 1 0.79350171 0.17248609 0.93158287 1 0 0.309593 0 0.916624 0 0 0.293598 0 0.980043 0 0 0.300384 0 0.975751 0 0 0.299656 0.288763 0 0.983072 0
105
+ H H57 1 0.70649952 0.32751712 0.43158170 1 0 0.309576 0 0.916607 0 0 0.29358 0 0.980027 0 0 0.300365 0 0.975739 0 0 0.299649 0.288745 0 0.983052 0
106
+ H H58 1 0.20650113 0.82751766 0.06841760 1 0 0.309578 0 0.916515 0 0 0.293581 0 0.979947 0 0 0.300368 0 0.975654 0 0 0.299633 0.288746 0 0.982976 0
107
+ H H59 1 0.29350025 0.67248483 0.56841877 1 0 0.309511 0 0.916603 0 0 0.293568 0 0.979982 0 0 0.300352 0 0.975694 0 0 0.299612 0.288733 0 0.98301 0
108
+ C C60 1 0.67134725 0.33101579 0.07189370 1 0 0.049372 0 3.646464 0 0 -0.010062 0 3.915951 0 0 -0.005688 0 3.928503 0 0 -0.071723 -0.012877 0 3.907241 0
109
+ C C61 1 0.82864764 0.16898753 0.57189279 1 0 0.049351 0 3.646684 0 0 -0.010005 0 3.916114 0 0 -0.005632 0 3.928673 0 0 -0.071765 -0.012825 0 3.907412 0
110
+ C C62 1 0.32864813 0.66898879 0.92810676 1 0 0.049246 0 3.646819 0 0 -0.010087 0 3.916232 0 0 -0.005715 0 3.928795 0 0 -0.071755 -0.012907 0 3.907532 0
111
+ C C63 1 0.17135053 0.83101175 0.42810629 1 0 0.04924 0 3.646846 0 0 -0.01011 0 3.916236 0 0 -0.005736 0 3.928786 0 0 -0.071766 -0.012931 0 3.907537 0
112
+ C C64 1 0.65601440 0.32799670 0.96600536 1 0 0.047966 0 3.665618 0 0 -0.013425 0 3.938444 0 0 -0.009349 0 3.95181 0 0 -0.074129 -0.016074 0 3.929179 0
113
+ C C65 1 0.84398533 0.17200567 0.46600541 1 0 0.0479 0 3.665536 0 0 -0.013479 0 3.93835 0 0 -0.009423 0 3.951722 0 0 -0.074127 -0.016128 0 3.929085 0
114
+ C C66 1 0.34399147 0.67200795 0.03399371 1 0 0.04797 0 3.665614 0 0 -0.013416 0 3.938439 0 0 -0.009357 0 3.951813 0 0 -0.074139 -0.016066 0 3.929171 0
115
+ C C67 1 0.15601141 0.82799537 0.53399366 1 0 0.047898 0 3.665711 0 0 -0.01346 0 3.93848 0 0 -0.009396 0 3.951848 0 0 -0.074155 -0.016109 0 3.929212 0
116
+ N N68 1 0.84046135 0.26529826 0.11050097 1 0 -0.64163 0 3.070598 0 0 -0.583887 0 3.324844 0 0 -0.605362 0 3.323374 0 0 -0.622422 -0.568843 0 3.325524 0
117
+ N N69 1 0.65953633 0.23469894 0.61050080 1 0 -0.641655 0 3.070742 0 0 -0.583917 0 3.324975 0 0 -0.605392 0 3.323502 0 0 -0.622464 -0.568871 0 3.325651 0
118
+ N N70 1 0.15953670 0.73469835 0.88950019 1 0 -0.641593 0 3.070712 0 0 -0.583853 0 3.324929 0 0 -0.605328 0 3.323463 0 0 -0.622426 -0.568806 0 3.3256 0
119
+ N N71 1 0.34046034 0.76530032 0.38949966 1 0 -0.641547 0 3.070694 0 0 -0.583817 0 3.324902 0 0 -0.605293 0 3.323435 0 0 -0.622382 -0.568771 0 3.325576 0
120
+ N N72 1 0.65478547 0.20870538 0.92436957 1 0 -0.63087 0 3.068242 0 0 -0.567982 0 3.318199 0 0 -0.589862 0 3.31796 0 0 -0.621843 -0.55261 0 3.317972 0
121
+ N N73 1 0.84521422 0.29129691 0.42436908 1 0 -0.630894 0 3.068313 0 0 -0.567928 0 3.31814 0 0 -0.589815 0 3.31792 0 0 -0.621849 -0.552553 0 3.317907 0
122
+ N N74 1 0.34521887 0.79129837 0.07563020 1 0 -0.63086 0 3.068041 0 0 -0.567953 0 3.317999 0 0 -0.589849 0 3.317784 0 0 -0.621804 -0.552575 0 3.317767 0
123
+ N N75 1 0.15478256 0.70870502 0.57563209 1 0 -0.630738 0 3.068196 0 0 -0.567873 0 3.318011 0 0 -0.589761 0 3.317784 0 0 -0.621779 -0.552495 0 3.31778 0
124
+ O O76 1 0.26595627 0.44325579 0.53719880 1 0 -0.774684 0 1.933976 0 0 -0.706567 0 2.153779 0 0 -0.72655 0 2.128991 0 0 -0.364905 -0.692162 0 2.170465 0
125
+ O O77 1 0.23404535 0.05675015 0.03720426 1 0 -0.774553 0 1.933963 0 0 -0.70653 0 2.153864 0 0 -0.726496 0 2.129089 0 0 -0.364906 -0.69213 0 2.170538 0
126
+ O O78 1 0.73404064 0.55674969 0.46279330 1 0 -0.774639 0 1.933772 0 0 -0.706607 0 2.15366 0 0 -0.726573 0 2.128888 0 0 -0.364966 -0.692212 0 2.17033 0
127
+ O O79 1 0.76596056 0.94325539 0.96279969 1 0 -0.774715 0 1.933882 0 0 -0.706667 0 2.15373 0 0 -0.726634 0 2.128939 0 0 -0.364931 -0.692266 0 2.170414 0
128
+ O O80 1 0.40194213 0.33340885 0.40993966 1 0 -0.897581 0 2.071322 0 0 -0.795964 0 2.32673 0 0 -0.821619 0 2.303597 0 0 -0.218595 -0.777588 0 2.342222 0
129
+ O O81 1 0.09805648 0.16658806 0.90994079 1 0 -0.897569 0 2.071338 0 0 -0.795923 0 2.326715 0 0 -0.82159 0 2.303624 0 0 -0.218599 -0.777554 0 2.342201 0
130
+ O O82 1 0.59805592 0.66658776 0.59005942 1 0 -0.897545 0 2.071323 0 0 -0.795894 0 2.326717 0 0 -0.821561 0 2.303615 0 0 -0.218614 -0.777524 0 2.3422 0
131
+ O O83 1 0.90194614 0.83341036 0.09005898 1 0 -0.897551 0 2.071299 0 0 -0.795898 0 2.32664 0 0 -0.82158 0 2.303553 0 0 -0.218585 -0.777526 0 2.342135 0
132
+ O O84 1 0.23432590 0.36076559 0.26191287 1 0 -0.966457 0 2.100019 0 0 -0.851976 0 2.365977 0 0 -0.880034 0 2.346872 0 0 -0.240656 -0.831671 0 2.37831 0
133
+ O O85 1 0.26567410 0.13923192 0.76191539 1 0 -0.966426 0 2.100041 0 0 -0.851952 0 2.366002 0 0 -0.880008 0 2.346896 0 0 -0.240683 -0.831649 0 2.378339 0
134
+ O O86 1 0.76567523 0.63923282 0.73808620 1 0 -0.966379 0 2.100015 0 0 -0.851892 0 2.365993 0 0 -0.879947 0 2.346882 0 0 -0.240651 -0.831592 0 2.378322 0
135
+ O O87 1 0.73433002 0.86076651 0.23808438 1 0 -0.966501 0 2.1001 0 0 -0.852024 0 2.366071 0 0 -0.880081 0 2.346924 0 0 -0.240712 -0.831724 0 2.378402 0
136
+ O O88 1 0.21190279 0.50958609 0.38471547 1 0 -0.86942 0 2.069257 0 0 -0.756919 0 2.315501 0 0 -0.784137 0 2.29448 0 0 -0.201832 -0.737561 0 2.329599 0
137
+ O O89 1 0.28810021 0.99041174 0.88471843 1 0 -0.869463 0 2.069395 0 0 -0.756969 0 2.315664 0 0 -0.784193 0 2.294653 0 0 -0.20185 -0.737617 0 2.329759 0
138
+ O O90 1 0.78809834 0.49041232 0.61528291 1 0 -0.869397 0 2.069365 0 0 -0.756934 0 2.315661 0 0 -0.784153 0 2.294655 0 0 -0.20186 -0.737581 0 2.329753 0
139
+ O O91 1 0.71190395 0.00958758 0.11528343 1 0 -0.869388 0 2.069253 0 0 -0.756913 0 2.315506 0 0 -0.784147 0 2.29446 0 0 -0.201846 -0.737559 0 2.329599 0
140
+ O O92 1 0.99567355 0.50563697 0.24807789 1 0 -0.877946 0 2.160487 0 0 -0.760601 0 2.433645 0 0 -0.789963 0 2.408761 0 0 -0.189683 -0.73995 0 2.450278 0
141
+ O O93 1 0.50432568 0.99436145 0.74808151 1 0 -0.877933 0 2.16044 0 0 -0.760567 0 2.4336 0 0 -0.789919 0 2.408682 0 0 -0.189753 -0.739914 0 2.450235 0
142
+ O O94 1 0.00432454 0.49436054 0.75192118 1 0 -0.877875 0 2.160494 0 0 -0.760525 0 2.433651 0 0 -0.789884 0 2.40874 0 0 -0.189718 -0.739874 0 2.450283 0
143
+ O O95 1 0.49567698 0.00563786 0.25192105 1 0 -0.877866 0 2.160454 0 0 -0.760511 0 2.433616 0 0 -0.7899 0 2.40871 0 0 -0.189708 -0.739865 0 2.450247 0
144
+ O O96 1 0.99974471 0.71373747 0.22114481 1 0 -0.869223 0 2.131201 0 0 -0.755236 0 2.400258 0 0 -0.783962 0 2.376494 0 0 -0.187116 -0.735042 0 2.416201 0
145
+ O O97 1 0.50025453 0.78626178 0.72114677 1 0 -0.86921 0 2.131267 0 0 -0.755203 0 2.40035 0 0 -0.783942 0 2.37657 0 0 -0.187125 -0.735009 0 2.416288 0
146
+ O O98 1 0.00025342 0.28626092 0.77885427 1 0 -0.869131 0 2.131275 0 0 -0.755139 0 2.400336 0 0 -0.783877 0 2.376561 0 0 -0.1871 -0.734945 0 2.416276 0
147
+ O O99 1 0.49974517 0.21373839 0.27885231 1 0 -0.869258 0 2.131277 0 0 -0.755279 0 2.400389 0 0 -0.784021 0 2.376621 0 0 -0.187128 -0.735077 0 2.416324 0
148
+ O O100 1 0.69400446 0.60317827 0.21119140 1 0 -0.857307 0 2.155687 0 0 -0.747432 0 2.427674 0 0 -0.774153 0 2.396468 0 0 -0.16865 -0.728486 0 2.448596 0
149
+ O O101 1 0.80599470 0.89681919 0.71119495 1 0 -0.857258 0 2.155724 0 0 -0.747342 0 2.427681 0 0 -0.774066 0 2.396467 0 0 -0.168581 -0.728398 0 2.448604 0
150
+ O O102 1 0.30599503 0.39681659 0.78880210 1 0 -0.857268 0 2.155781 0 0 -0.747362 0 2.427709 0 0 -0.774098 0 2.396498 0 0 -0.168648 -0.728412 0 2.448629 0
151
+ O O103 1 0.19400636 0.10317744 0.28881039 1 0 -0.857332 0 2.155726 0 0 -0.747458 0 2.42777 0 0 -0.774176 0 2.396565 0 0 -0.168648 -0.728516 0 2.448695 0
152
+ O O104 1 0.35419608 0.56428837 0.23608054 1 0 -0.895837 0 2.14653 0 0 -0.781273 0 2.414221 0 0 -0.810846 0 2.391995 0 0 -0.199842 -0.76025 0 2.428825 0
153
+ O O105 1 0.14580237 0.93571178 0.73608410 1 0 -0.895945 0 2.146576 0 0 -0.781327 0 2.414208 0 0 -0.810918 0 2.392015 0 0 -0.199878 -0.760303 0 2.42881 0
154
+ O O106 1 0.64580212 0.43571180 0.76391784 1 0 -0.895891 0 2.146594 0 0 -0.781295 0 2.414262 0 0 -0.810875 0 2.392049 0 0 -0.199819 -0.760268 0 2.428853 0
155
+ O O107 1 0.85420179 0.06428754 0.26391636 1 0 -0.895886 0 2.146667 0 0 -0.781297 0 2.414365 0 0 -0.810881 0 2.392112 0 0 -0.199858 -0.760274 0 2.428951 0
156
+ O O108 1 0.58662898 0.41471919 0.27648586 1 0 -0.906067 0 2.19847 0 0 -0.785206 0 2.463625 0 0 -0.815983 0 2.442529 0 0 -0.196816 -0.763198 0 2.477111 0
157
+ O O109 1 0.91336744 0.08528012 0.77648346 1 0 -0.90601 0 2.198477 0 0 -0.785115 0 2.463581 0 0 -0.815909 0 2.442542 0 0 -0.196751 -0.763088 0 2.477033 0
158
+ O O110 1 0.41336768 0.58528008 0.72351670 1 0 -0.906014 0 2.198489 0 0 -0.785114 0 2.46364 0 0 -0.815884 0 2.442527 0 0 -0.196728 -0.7631 0 2.477109 0
159
+ O O111 1 0.08663215 0.91471739 0.22351770 1 0 -0.906127 0 2.198638 0 0 -0.785195 0 2.463727 0 0 -0.815999 0 2.442707 0 0 -0.196787 -0.763168 0 2.477175 0
qmof_database/relaxed_structures/qmof-878c6f5.cif ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Dy2H20C28N2O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.25457091
5
+ _cell_length_b 12.07861868
6
+ _cell_length_c 12.97550000
7
+ _cell_angle_alpha 74.64782446
8
+ _cell_angle_beta 76.14963061
9
+ _cell_angle_gamma 71.20797060
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Dy2H20C28N2O17
12
+ _chemical_formula_sum 'Dy4 H40 C56 N4 O34'
13
+ _cell_volume 1446.14197221
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
+ Dy Dy0 1 0.19491360 0.71988601 0.55125203 1 0 2.254526 0 1.616064 0 0 2.109684 0 2.090108 0 0 2.236438 0 1.901317 0 2.183389 0 1.503174 2.074495 0 2.121103 0
50
+ Dy Dy1 1 0.80508450 0.28011340 0.44874910 1 0 2.254523 0 1.616011 0 0 2.109673 0 2.090072 0 0 2.236437 0 1.901253 0 2.183396 0 1.503213 2.074446 0 2.121119 0
51
+ Dy Dy2 1 0.79345490 0.77981026 0.39282238 1 0 2.235375 0 1.641066 0 0 2.08771 0 2.117601 0 0 2.215333 0 1.928229 0 2.175215 0 1.498217 2.049732 0 2.151304 0
52
+ Dy Dy3 1 0.20654492 0.22019004 0.60717666 1 0 2.235386 0 1.641137 0 0 2.087715 0 2.117665 0 0 2.215333 0 1.928305 0 2.175195 0 1.498186 2.049738 0 2.151366 0
53
+ H H4 1 0.10976263 0.57957829 0.42635047 1 0 0.44832 0 0.847337 0 0 0.416 0 0.913119 0 0 0.426629 0 0.897885 0 0.650474 0 0.307072 0.408679 0 0.923806 0
54
+ H H5 1 0.89023518 0.42042201 0.57365049 1 0 0.448319 0 0.847343 0 0 0.416001 0 0.913123 0 0 0.426628 0 0.897893 0 0.650484 0 0.307068 0.408679 0 0.923812 0
55
+ H H6 1 0.26233477 0.50877050 0.44310554 1 0 0.453733 0 0.802208 0 0 0.431177 0 0.862487 0 0 0.440414 0 0.8499 0 0.631307 0 0.325115 0.42493 0 0.869898 0
56
+ H H7 1 0.73766404 0.49122980 0.55689523 1 0 0.453733 0 0.802193 0 0 0.431175 0 0.862477 0 0 0.440412 0 0.849899 0 0.631301 0 0.325114 0.424928 0 0.869889 0
57
+ H H8 1 0.30926492 0.46673089 0.64263625 1 0 0.440616 0 0.86085 0 0 0.410184 0 0.923082 0 0 0.422041 0 0.906099 0 0.679793 0 0.299369 0.402034 0 0.934895 0
58
+ H H9 1 0.69073489 0.53326941 0.35736432 1 0 0.440592 0 0.86088 0 0 0.410126 0 0.923157 0 0 0.421984 0 0.906173 0 0.679793 0 0.299353 0.40198 0 0.934963 0
59
+ H H10 1 0.31722492 0.53893228 0.72927044 1 0 0.435694 0 0.867728 0 0 0.403722 0 0.932863 0 0 0.415784 0 0.915637 0 0.652889 0 0.292398 0.395199 0 0.945226 0
60
+ H H11 1 0.68277719 0.46106712 0.27073069 1 0 0.435716 0 0.867709 0 0 0.403746 0 0.932842 0 0 0.41581 0 0.915611 0 0.652901 0 0.292416 0.395222 0 0.945205 0
61
+ H H12 1 0.70837148 0.00700288 0.46916089 1 0 0.448465 0 0.833663 0 0 0.42188 0 0.8942 0 0 0.432791 0 0.878458 0 0.64349 0 0.312306 0.414417 0 0.905131 0
62
+ H H13 1 0.29162934 0.99299742 0.53083872 1 0 0.448453 0 0.833679 0 0 0.421865 0 0.894221 0 0 0.432777 0 0.878477 0 0.643474 0 0.312294 0.414403 0 0.905152 0
63
+ H H14 1 0.86838599 0.97071220 0.45182020 1 0 0.450105 0 0.839284 0 0 0.421966 0 0.898019 0 0 0.432106 0 0.883535 0 0.644856 0 0.313753 0.414907 0 0.908336 0
64
+ H H15 1 0.13161411 0.02928721 0.54817977 1 0 0.450123 0 0.839245 0 0 0.421981 0 0.897994 0 0 0.432122 0 0.883509 0 0.644848 0 0.313754 0.414924 0 0.908306 0
65
+ H H16 1 0.97332836 0.25251639 0.08645350 1 0 0.105768 0 0.958247 0 0 0.116467 0 1.018716 0 0 0.119901 0 1.016305 0 0.099278 0 0.107854 0.114071 0 1.020308 0
66
+ H H17 1 0.02667418 0.74748481 0.91354788 1 0 0.105773 0 0.958245 0 0 0.116471 0 1.018717 0 0 0.119904 0 1.016305 0 0.099284 0 0.107856 0.114075 0 1.020308 0
67
+ H H18 1 0.14170208 0.18045793 0.92459591 1 0 0.119765 0 0.969181 0 0 0.126499 0 1.032058 0 0 0.130972 0 1.028734 0 0.151448 0 0.108275 0.123331 0 1.034497 0
68
+ H H19 1 0.85829759 0.81953970 0.07540304 1 0 0.119764 0 0.969193 0 0 0.126495 0 1.032076 0 0 0.130967 0 1.028756 0 0.151581 0 0.108258 0.123328 0 1.034516 0
69
+ H H20 1 0.30163676 0.97331807 0.95348871 1 0 0.105704 0 0.963865 0 0 0.114025 0 1.028321 0 0 0.116938 0 1.027039 0 0.066454 0 0.105125 0.11192 0 1.029286 0
70
+ H H21 1 0.69835990 0.02667955 0.04651159 1 0 0.105685 0 0.963822 0 0 0.114067 0 1.028214 0 0 0.116981 0 1.026928 0 0.066672 0 0.105132 0.111962 0 1.029179 0
71
+ H H22 1 0.63746213 0.67905509 0.18970580 1 0 0.143237 0 0.940567 0 0 0.152888 0 0.997361 0 0 0.157175 0 0.995798 0 0.133065 0 0.119559 0.15002 0 0.998292 0
72
+ H H23 1 0.36253797 0.32094432 0.81029572 1 0 0.143232 0 0.940599 0 0 0.152874 0 0.997403 0 0 0.157187 0 0.995805 0 0.13309 0 0.119543 0.150006 0 0.998332 0
73
+ H H24 1 0.46542009 0.87879394 0.15839448 1 0 0.089506 0 0.953958 0 0 0.099932 0 1.017264 0 0 0.102167 0 1.015524 0 0.129106 0 0.123503 0.098249 0 1.018578 0
74
+ H H25 1 0.53458044 0.12120726 0.84160574 1 0 0.089541 0 0.953959 0 0 0.099967 0 1.017263 0 0 0.102202 0 1.015523 0 0.129126 0 0.123514 0.098284 0 1.018578 0
75
+ H H26 1 0.16741749 0.73771526 0.11348569 1 0 0.100096 0 0.928529 0 0 0.111362 0 0.988258 0 0 0.113625 0 0.986296 0 0.122694 0 0.12861 0.109699 0 0.989586 0
76
+ H H27 1 0.83258304 0.26228593 0.88651376 1 0 0.100092 0 0.928533 0 0 0.111338 0 0.988283 0 0 0.1136 0 0.986325 0 0.122693 0 0.128615 0.109693 0 0.989596 0
77
+ H H28 1 0.32906827 0.53134695 0.13730277 1 0 0.108317 0 1.013201 0 0 0.115656 0 1.079734 0 0 0.117448 0 1.082701 0 0.088235 0 0.100977 0.114384 0 1.077845 0
78
+ H H29 1 0.67093384 0.46865246 0.86269914 1 0 0.10833 0 1.013184 0 0 0.115668 0 1.079721 0 0 0.11746 0 1.082687 0 0.088587 0 0.100981 0.114396 0 1.077833 0
79
+ H H30 1 0.99362930 0.63166885 0.06659992 1 0 0.097579 0 0.975811 0 0 0.107772 0 1.040283 0 0 0.110532 0 1.03871 0 0.086907 0 0.107305 0.105868 0 1.04131 0
80
+ H H31 1 0.00637022 0.36833235 0.93339972 1 0 0.097611 0 0.975804 0 0 0.107808 0 1.040267 0 0 0.110568 0 1.038695 0 0.08684 0 0.107313 0.105904 0 1.041295 0
81
+ H H32 1 0.17648187 0.51233581 0.94023871 1 0 0.11493 0 0.93438 0 0 0.125724 0 0.989083 0 0 0.129276 0 0.987303 0 0.135796 0 0.112796 0.123227 0 0.990398 0
82
+ H H33 1 0.82351665 0.48766538 0.05976035 1 0 0.114929 0 0.934378 0 0 0.125723 0 0.989077 0 0 0.12927 0 0.987307 0 0.135806 0 0.112799 0.123229 0 0.990383 0
83
+ H H34 1 0.34327378 0.32456413 0.01959512 1 0 0.098222 0 0.979669 0 0 0.106248 0 1.045767 0 0 0.108427 0 1.046117 0 0.112809 0 0.103798 0.104654 0 1.045688 0
84
+ H H35 1 0.65672503 0.67543618 0.98040488 1 0 0.098209 0 0.979676 0 0 0.106234 0 1.045773 0 0 0.108414 0 1.046121 0 0.112797 0 0.103788 0.10464 0 1.045693 0
85
+ H H36 1 0.40047149 0.94028331 0.32341810 1 0 0.133279 0 0.953517 0 0 0.141326 0 1.016072 0 0 0.145394 0 1.014089 0 0.102806 0 0.11624 0.138348 0 1.017532 0
86
+ H H37 1 0.59952932 0.05971699 0.67658306 1 0 0.133302 0 0.953561 0 0 0.141346 0 1.016112 0 0 0.145414 0 1.01413 0 0.102775 0 0.116251 0.138367 0 1.017574 0
87
+ H H38 1 0.21659726 0.12829679 0.28686240 1 0 0.106243 0 0.941683 0 0 0.11463 0 1.004732 0 0 0.117168 0 1.002252 0 0.145828 0 0.130914 0.112909 0 1.006104 0
88
+ H H39 1 0.78340155 0.87170351 0.71313836 1 0 0.106247 0 0.941665 0 0 0.114623 0 1.004717 0 0 0.11716 0 1.002237 0 0.145836 0 0.130894 0.112907 0 1.006082 0
89
+ H H40 1 0.50797155 0.32731382 0.17384235 1 0 0.111015 0 0.958312 0 0 0.115406 0 1.025955 0 0 0.119924 0 1.021027 0 0.212238 0 0.125468 0.112005 0 1.029477 0
90
+ H H41 1 0.49202697 0.67268737 0.82615748 1 0 0.110969 0 0.958352 0 0 0.115426 0 1.025922 0 0 0.119943 0 1.020994 0 0.212037 0 0.125476 0.112033 0 1.029435 0
91
+ H H42 1 0.70504412 0.14563202 0.20487787 1 0 0.140594 0 0.932853 0 0 0.150858 0 0.988171 0 0 0.154626 0 0.987064 0 0.104919 0 0.118814 0.148454 0 0.98857 0
92
+ H H43 1 0.29495440 0.85436917 0.79512196 1 0 0.140666 0 0.932802 0 0 0.150927 0 0.988122 0 0 0.154696 0 0.987013 0 0.104907 0 0.118842 0.148524 0 0.988519 0
93
+ C C44 1 0.10046087 0.87747180 0.31626001 1 0 0.746933 0 3.866397 0 0 0.696498 0 4.165825 0 0 0.733896 0 4.154958 0 1.637381 0 0.23925 0.671446 0 4.175576 0
94
+ C C45 1 0.89953665 0.12252940 0.68373847 1 0 0.746987 0 3.866074 0 0 0.696453 0 4.165699 0 0 0.733848 0 4.154837 0 1.637582 0 0.239243 0.671409 0 4.175434 0
95
+ C C46 1 0.94095863 0.14292253 0.28876741 1 0 0.628063 0 3.946448 0 0 0.579242 0 4.243859 0 0 0.611786 0 4.244015 0 1.555419 0 0.194126 0.556749 0 4.247863 0
96
+ C C47 1 0.05904219 0.85707777 0.71123298 1 0 0.628092 0 3.946406 0 0 0.579257 0 4.243829 0 0 0.611804 0 4.243983 0 1.555313 0 0.19411 0.556765 0 4.247838 0
97
+ C C48 1 0.11706384 0.96813135 0.21146629 1 0 -0.095895 0 3.645103 0 0 -0.092215 0 3.884247 0 0 -0.093048 0 3.898385 0 -0.025514 0 0.007726 -0.091382 0 3.873562 0
98
+ C C49 1 0.88293698 0.03186895 0.78853410 1 0 -0.09591 0 3.645049 0 0 -0.092216 0 3.884232 0 0 -0.093049 0 3.898369 0 -0.025497 0 0.007712 -0.091387 0 3.873545 0
99
+ C C50 1 0.03203107 0.08694148 0.19638902 1 0 -0.071813 0 3.724871 0 0 -0.056347 0 3.961371 0 0 -0.062749 0 3.981 0 -0.003621 0 -0.011525 -0.051629 0 3.946677 0
100
+ C C51 1 0.96796874 0.91305882 0.80361079 1 0 -0.071833 0 3.724909 0 0 -0.05635 0 3.961392 0 0 -0.062753 0 3.98102 0 -0.003513 0 -0.011523 -0.051632 0 3.946697 0
101
+ C C52 1 0.04164054 0.16162725 0.09337011 1 0 -0.067013 0 3.726172 0 0 -0.09609 0 3.979755 0 0 -0.095309 0 3.998971 0 -0.073168 0 -0.081404 -0.096297 0 3.966214 0
102
+ C C53 1 0.95836128 0.83837306 0.90663009 1 0 -0.067001 0 3.726209 0 0 -0.096079 0 3.97978 0 0 -0.095297 0 3.998996 0 -0.073215 0 -0.081387 -0.096286 0 3.966239 0
103
+ C C54 1 0.13586832 0.12232929 0.00485920 1 0 -0.063017 0 3.741949 0 0 -0.075052 0 3.99426 0 0 -0.077876 0 4.013071 0 -0.045807 0 -0.087298 -0.073318 0 3.981617 0
104
+ C C55 1 0.86413049 0.87767101 0.99514080 1 0 -0.063045 0 3.74198 0 0 -0.075082 0 3.994307 0 0 -0.07791 0 4.01312 0 -0.045864 0 -0.087294 -0.073351 0 3.981666 0
105
+ C C56 1 0.22519263 0.00673488 0.02042522 1 0 -0.114678 0 3.731245 0 0 -0.139121 0 3.984827 0 0 -0.138955 0 4.002659 0 0.0192 0 -0.081454 -0.139075 0 3.972855 0
106
+ C C57 1 0.77480518 0.99326542 0.97957497 1 0 -0.114646 0 3.731195 0 0 -0.139139 0 3.984766 0 0 -0.138971 0 4.002595 0 0.018942 0 -0.081465 -0.139092 0 3.972793 0
107
+ C C58 1 0.21525182 0.93189665 0.12256639 1 0 0.125843 0 3.767881 0 0 0.112293 0 4.023947 0 0 0.114541 0 4.047228 0 0.278142 0 0.088884 0.11068 0 4.00807 0
108
+ C C59 1 0.78474800 0.06810365 0.87743419 1 0 0.125847 0 3.767884 0 0 0.112299 0 4.023952 0 0 0.114548 0 4.047234 0 0.278139 0 0.088896 0.110685 0 4.008076 0
109
+ C C60 1 0.53506982 0.68731847 0.17304663 1 0 -0.246045 0 3.678184 0 0 -0.261895 0 3.933507 0 0 -0.274354 0 3.949513 0 -0.015963 0 -0.098147 -0.253742 0 3.922216 0
110
+ C C61 1 0.46492999 0.31268183 0.82695549 1 0 -0.245973 0 3.678218 0 0 -0.261802 0 3.933527 0 0 -0.27428 0 3.949522 0 -0.01602 0 -0.098122 -0.253649 0 3.922235 0
111
+ C C62 1 0.44206781 0.79779227 0.15629321 1 0 0.09895 0 3.676057 0 0 0.054221 0 3.932798 0 0 0.066627 0 3.945741 0 0.298686 0 0.044819 0.046405 0 3.923628 0
112
+ C C63 1 0.55793300 0.20220804 0.84370717 1 0 0.098887 0 3.676142 0 0 0.054145 0 3.932889 0 0 0.066547 0 3.945845 0 0.298689 0 0.044818 0.046328 0 3.923718 0
113
+ C C64 1 0.27270045 0.71771520 0.12999811 1 0 0.104778 0 3.673102 0 0 0.061407 0 3.926432 0 0 0.07331 0 3.940741 0 0.32762 0 0.047523 0.053773 0 3.916644 0
114
+ C C65 1 0.72729937 0.28228510 0.87000324 1 0 0.10481 0 3.673186 0 0 0.061448 0 3.92654 0 0 0.073355 0 3.940843 0 0.327657 0 0.047511 0.053795 0 3.916747 0
115
+ C C66 1 0.36211665 0.60553334 0.14407221 1 0 -0.24191 0 3.702891 0 0 -0.259985 0 3.957711 0 0 -0.273034 0 3.977096 0 0.039961 0 -0.103093 -0.251567 0 3.944551 0
116
+ C C67 1 0.63788316 0.39446696 0.85592913 1 0 -0.241932 0 3.702907 0 0 -0.260004 0 3.957745 0 0 -0.273055 0 3.977128 0 0.039626 0 -0.103075 -0.251588 0 3.944591 0
117
+ C C68 1 0.49848847 0.58254060 0.16990010 1 0 0.435421 0 3.869123 0 0 0.419887 0 4.130808 0 0 0.444581 0 4.135417 0 0.857162 0 0.117247 0.403586 0 4.126698 0
118
+ C C69 1 0.50151264 0.41745881 0.83010200 1 0 0.43536 0 3.869146 0 0 0.419795 0 4.130869 0 0 0.444489 0 4.13548 0 0.85715 0 0.117188 0.403495 0 4.126755 0
119
+ C C70 1 0.47690726 0.79861056 0.50559682 1 0 0.553621 0 3.945729 0 0 0.5095 0 4.243266 0 0 0.539146 0 4.241315 0 1.611464 0 0.215905 0.489068 0 4.24975 0
120
+ C C71 1 0.52310130 0.20139063 0.49440111 1 0 0.553804 0 3.945381 0 0 0.509629 0 4.242976 0 0 0.539277 0 4.24102 0 1.61151 0 0.215934 0.489221 0 4.249424 0
121
+ C C72 1 0.51745048 0.68875228 0.45331229 1 0 0.560512 0 3.923996 0 0 0.515086 0 4.220949 0 0 0.545012 0 4.218574 0 1.573159 0 0.221956 0.494501 0 4.227832 0
122
+ C C73 1 0.48256038 0.31124802 0.54668542 1 0 0.560458 0 3.923983 0 0 0.515034 0 4.220965 0 0 0.544957 0 4.218591 0 1.573203 0 0.221923 0.494442 0 4.227844 0
123
+ C C74 1 0.95737994 0.59793907 0.27774303 1 0 0.656751 0 3.900158 0 0 0.605796 0 4.196356 0 0 0.638965 0 4.195686 0 1.561704 0 0.20614 0.582737 0 4.201028 0
124
+ C C75 1 0.04261929 0.40206302 0.72225567 1 0 0.656796 0 3.900049 0 0 0.605864 0 4.196218 0 0 0.639033 0 4.195546 0 1.561728 0 0.206167 0.582803 0 4.20089 0
125
+ C C76 1 0.12747702 0.34660546 0.37495993 1 0 0.733158 0 3.872097 0 0 0.680322 0 4.175207 0 0 0.717206 0 4.166752 0 1.643532 0 0.234622 0.655545 0 4.184346 0
126
+ C C77 1 0.87251877 0.65339484 0.62503910 1 0 0.73314 0 3.8723 0 0 0.680359 0 4.175299 0 0 0.717246 0 4.166841 0 1.643554 0 0.234616 0.655583 0 4.184439 0
127
+ C C78 1 0.14393301 0.40160295 0.25550334 1 0 -0.090114 0 3.629439 0 0 -0.08545 0 3.868005 0 0 -0.086491 0 3.881491 0 -0.019707 0 0.01257 -0.084442 0 3.857783 0
128
+ C C79 1 0.85606408 0.59839646 0.74449643 1 0 -0.090206 0 3.629512 0 0 -0.085515 0 3.868032 0 0 -0.086558 0 3.881519 0 -0.019709 0 0.012562 -0.08451 0 3.85781 0
129
+ C C80 1 0.05456031 0.51087610 0.21050825 1 0 -0.053817 0 3.690119 0 0 -0.037589 0 3.92241 0 0 -0.043115 0 3.941258 0 -0.017963 0 -0.000855 -0.03372 0 3.908963 0
130
+ C C81 1 0.94543850 0.48912420 0.78949098 1 0 -0.053701 0 3.689993 0 0 -0.037475 0 3.922263 0 0 -0.043 0 3.941114 0 -0.017975 0 -0.000791 -0.033599 0 3.908806 0
131
+ C C82 1 0.06602712 0.54788800 0.09775216 1 0 -0.067509 0 3.73026 0 0 -0.094499 0 3.980257 0 0 -0.09406 0 3.999442 0 0.021241 0 -0.075927 -0.094765 0 3.966984 0
132
+ C C83 1 0.93397169 0.45211230 0.90224784 1 0 -0.067686 0 3.730264 0 0 -0.094691 0 3.980285 0 0 -0.094253 0 3.999471 0 0.021347 0 -0.076001 -0.094959 0 3.967011 0
133
+ C C84 1 0.16707768 0.48162820 0.02788876 1 0 -0.04886 0 3.74697 0 0 -0.062118 0 4.000185 0 0 -0.064302 0 4.019544 0 -0.035994 0 -0.079942 -0.060691 0 3.987138 0
134
+ C C85 1 0.83292012 0.51837210 0.97211143 1 0 -0.048834 0 3.746893 0 0 -0.062082 0 4.000095 0 0 -0.064266 0 4.019453 0 -0.035987 0 -0.079933 -0.060655 0 3.987049 0
135
+ C C86 1 0.26053540 0.37707634 0.07177516 1 0 -0.120577 0 3.73814 0 0 -0.145627 0 3.995133 0 0 -0.146339 0 4.013799 0 -0.073988 0 -0.080039 -0.145105 0 3.982556 0
136
+ C C87 1 0.73946240 0.62292396 0.92822426 1 0 -0.120537 0 3.737921 0 0 -0.145576 0 3.994941 0 0 -0.146287 0 4.013603 0 -0.073991 0 -0.079998 -0.145054 0 3.982364 0
137
+ C C88 1 0.24934445 0.33857435 0.18413341 1 0 0.130423 0 3.732878 0 0 0.11637 0 3.987387 0 0 0.11984 0 4.008837 0 0.262143 0 0.09434 0.114128 0 3.972372 0
138
+ C C89 1 0.75065364 0.66142506 0.81586617 1 0 0.130539 0 3.732647 0 0 0.116416 0 3.987237 0 0 0.119887 0 4.008687 0 0.262137 0 0.094308 0.114173 0 3.972223 0
139
+ C C90 1 0.43070458 0.02237277 0.28707772 1 0 -0.245807 0 3.670329 0 0 -0.266414 0 3.931974 0 0 -0.279146 0 3.947461 0 0.024413 0 -0.095589 -0.258031 0 3.920774 0
140
+ C C91 1 0.56929495 0.97762843 0.71292192 1 0 -0.245837 0 3.670427 0 0 -0.266433 0 3.932069 0 0 -0.279165 0 3.947556 0 0.024205 0 -0.095585 -0.258051 0 3.920872 0
141
+ C C92 1 0.32641482 0.12608221 0.26763620 1 0 0.125586 0 3.629582 0 0 0.081185 0 3.886412 0 0 0.093513 0 3.900532 0 0.341262 0 0.058944 0.073485 0 3.876147 0
142
+ C C93 1 0.67358428 0.87391720 0.73236319 1 0 0.125598 0 3.629609 0 0 0.081228 0 3.886414 0 0 0.093557 0 3.900534 0 0.341698 0 0.058964 0.073525 0 3.876146 0
143
+ C C94 1 0.49137553 0.23841593 0.20183206 1 0 0.10739 0 3.624587 0 0 0.064755 0 3.878957 0 0 0.076308 0 3.891445 0 0.302642 0 0.052664 0.057523 0 3.870721 0
144
+ C C95 1 0.50862328 0.76158437 0.79816794 1 0 0.107455 0 3.624471 0 0 0.064775 0 3.878832 0 0 0.076327 0 3.891325 0 0.303184 0 0.052674 0.057536 0 3.870591 0
145
+ C C96 1 0.59924524 0.13722482 0.21984617 1 0 -0.229954 0 3.665209 0 0 -0.24874 0 3.92238 0 0 -0.260495 0 3.937416 0 0.017063 0 -0.090677 -0.241104 0 3.911233 0
146
+ C C97 1 0.40075328 0.86277638 0.78015366 1 0 -0.230006 0 3.665054 0 0 -0.248783 0 3.92227 0 0 -0.260537 0 3.937302 0 0.01694 0 -0.090696 -0.241146 0 3.911124 0
147
+ C C98 1 0.57456710 0.02216015 0.26080316 1 0 0.465104 0 3.862727 0 0 0.451476 0 4.121946 0 0 0.476948 0 4.128745 0 0.797128 0 0.124029 0.435033 0 4.118113 0
148
+ C C99 1 0.42543372 0.97784015 0.73919646 1 0 0.465115 0 3.862713 0 0 0.451432 0 4.12201 0 0 0.476905 0 4.128809 0 0.797248 0 0.124008 0.434988 0 4.118177 0
149
+ N N100 1 0.31116825 0.81370084 0.13662622 1 0 -0.09528 0 3.605516 0 0 -0.004991 0 3.817336 0 0 -0.022626 0 3.843739 0 -1.259841 0 -0.225592 0.006719 0 3.798986 0
150
+ N N101 1 0.68883357 0.18629947 0.86337321 1 0 -0.095314 0 3.605662 0 0 -0.005013 0 3.817467 0 0 -0.02265 0 3.843872 0 -1.2599 0 -0.225607 0.006699 0 3.799117 0
151
+ N N102 1 0.35574738 0.23288617 0.22277343 1 0 -0.081303 0 3.57406 0 0 0.008701 0 3.784672 0 0 -0.008187 0 3.810125 0 -1.23703 0 -0.215816 0.019711 0 3.766963 0
152
+ N N103 1 0.64425043 0.76711413 0.77722598 1 0 -0.081425 0 3.574042 0 0 0.00858 0 3.784689 0 0 -0.008309 0 3.810141 0 -1.237574 0 -0.215836 0.01959 0 3.766983 0
153
+ O O104 1 0.18568012 0.85207955 0.38061922 1 0 -0.70025 0 1.98377 0 0 -0.656653 0 2.240368 0 0 -0.692887 0 2.225498 0 -1.181465 0 -0.375408 -0.639023 0 2.247385 0
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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qmof_database/relaxed_structures/qmof-8e0ee46.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH18C26N6O5
3
+ _symmetry_space_group_name_H-M 'P 1'
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+ _cell_length_a 9.91492550
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+ _cell_length_b 12.73984433
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+ _cell_angle_alpha 62.78604605
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+ _cell_angle_beta 84.35971432
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+ _cell_angle_gamma 70.00625969
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+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH18C26N6O5
12
+ _chemical_formula_sum 'Co2 H36 C52 N12 O10'
13
+ _cell_volume 1293.84369071
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+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
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+ _symmetry_equiv_pos_as_xyz
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+ 1 'x, y, z'
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+ loop_
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+ _atom_site_type_symbol
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+ _atom_site_label
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+ _atom_site_pbe_cm5_charge
28
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+ _atom_site_pbe_magmom
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33
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
+ H H30 1 0.59468160 0.08848699 0.54259958 1 0.141313 0.116179 -0.00034 1.015786 0.0
63
+ H H31 1 0.40531649 0.91151303 0.45739640 1 0.141315 0.116157 -0.00034 1.015881 0.0
64
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65
+ H H33 1 0.47858109 0.65141421 0.59121381 1 0.101797 0.10449 -2.3e-05 1.057217 0.0
66
+ H H34 1 0.29478513 0.52934911 0.35479607 1 0.107291 0.124646 -3.1e-05 1.024868 0.0
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68
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69
+ H H37 1 0.60523095 0.57316568 0.03798336 1 0.318844 0.272871 -4.8e-05 0.952789 0.0
70
+ C C38 1 0.46677343 0.56887762 0.83585455 1 0.088507 0.235953 -0.000106 4.054842 0.0
71
+ C C39 1 0.53322205 0.43112597 0.16414975 1 0.088452 0.235814 -0.000106 4.054805 0.0
72
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73
+ C C41 1 0.67050576 0.34111585 0.20566124 1 -0.095402 -0.213901 -0.000731 3.937263 0.0
74
+ C C42 1 0.31378209 0.78532840 0.71926866 1 -0.018812 -0.016695 -0.001156 4.00897 0.001
75
+ C C43 1 0.68621898 0.21467440 0.28072669 1 -0.018818 -0.016827 -0.001157 4.008927 0.001
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80
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81
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85
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86
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88
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107
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110
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114
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115
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116
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120
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121
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125
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126
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141
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142
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143
+ O O111 1 0.30347632 0.65713447 0.14327976 1 -0.292642 -0.481944 -0.000229 2.116401 0.0
qmof_database/relaxed_structures/qmof-8f38e7a.cif ADDED
@@ -0,0 +1,233 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H24C50SN2O21
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.51957002
5
+ _cell_length_b 17.88737611
6
+ _cell_length_c 33.13448588
7
+ _cell_angle_alpha 90.24135053
8
+ _cell_angle_beta 89.42347660
9
+ _cell_angle_gamma 89.99208545
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H24C50SN2O21
12
+ _chemical_formula_sum 'Zn4 H48 C100 S2 N4 O42'
13
+ _cell_volume 9790.38494099
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 0.58408340 0.50141721 0.50052855 1 1.273762 0 0.668076 0.814899 0 2.426863 0
35
+ Zn Zn1 1 0.41528185 0.49856698 0.50112972 1 1.286642 0 0.669928 0.814028 0 2.445157 0
36
+ Zn Zn2 1 0.41619269 0.50413448 0.96183270 1 1.272234 0 0.668409 0.81578 0 2.424401 0
37
+ Zn Zn3 1 0.58502049 0.50148135 0.96121623 1 1.286532 0 0.670226 0.81426 0 2.445615 0
38
+ H H4 1 0.28404794 0.58381433 0.54142572 1 0.145561 0 0.140883 0.122824 0 0.946499 0
39
+ H H5 1 0.13229244 0.58888815 0.54093751 1 0.086258 0 0.129704 0.142878 0 0.961086 0
40
+ H H6 1 0.28858968 0.41584159 0.45471572 1 0.175787 0 0.141526 0.122857 0 0.966113 0
41
+ H H7 1 0.71096967 0.60071308 0.53531009 1 0.192251 0 0.139685 0.123397 0 0.9763 0
42
+ H H8 1 0.71607991 0.40387801 0.46865339 1 0.14786 0 0.139445 0.118509 0 0.962072 0
43
+ H H9 1 0.86827097 0.40435063 0.46592386 1 0.137272 0 0.130312 0.144384 0 0.960968 0
44
+ H H10 1 0.63023047 0.74227860 0.50716272 1 0.131666 0 0.116464 0.122823 0 0.983536 0
45
+ H H11 1 0.62564024 0.88106763 0.50435900 1 0.083714 0 0.115305 0.122384 0 0.976318 0
46
+ H H12 1 0.37097511 0.73507841 0.49632101 1 0.173421 0 0.114519 0.125473 0 1.003859 0
47
+ H H13 1 0.63597081 0.26273775 0.49324309 1 0.141428 0 0.112636 0.121176 0 1.008292 0
48
+ H H14 1 0.37581894 0.26026141 0.49958027 1 0.1248 0 0.115818 0.122279 0 0.980908 0
49
+ H H15 1 0.37793637 0.12106228 0.49813173 1 0.125751 0 0.115057 0.122366 0 0.976902 0
50
+ H H16 1 0.36315210 0.50203907 0.63165665 1 0.104155 0 0.110731 0.118504 0 0.99388 0
51
+ H H17 1 0.29194384 0.49904014 0.69787223 1 0.126646 0 0.119631 0.133096 0 0.983308 0
52
+ H H18 1 0.62172710 0.50336057 0.62529979 1 0.1424 0 0.103545 0.111128 0 1.051301 0
53
+ H H19 1 0.63699699 0.50152850 0.83072806 1 0.105194 0 0.110536 0.11812 0 0.993026 0
54
+ H H20 1 0.70820279 0.49835598 0.76449126 1 0.130376 0 0.119779 0.133142 0 0.982315 0
55
+ H H21 1 0.37841286 0.50426800 0.83708551 1 0.136933 0 0.103573 0.110022 0 1.05287 0
56
+ H H22 1 0.37248765 0.51106048 0.09182752 1 0.115062 0 0.112892 0.117624 0 0.985723 0
57
+ H H23 1 0.37534873 0.50571797 0.16703650 1 0.092586 0 0.113602 0.120445 0 0.98044 0
58
+ H H24 1 0.63226330 0.49672807 0.08827519 1 0.148853 0 0.116197 0.127427 0 0.998598 0
59
+ H H25 1 0.36774581 0.49286843 0.37424509 1 0.157859 0 0.115956 0.127092 0 0.998942 0
60
+ H H26 1 0.62752886 0.50715082 0.37046163 1 0.11074 0 0.1128 0.117674 0 0.985401 0
61
+ H H27 1 0.62419157 0.50371375 0.29519906 1 0.089956 0 0.113406 0.119575 0 0.980073 0
62
+ H H28 1 0.71627170 0.58628217 0.92080532 1 0.142682 0 0.140985 0.118114 0 0.952529 0
63
+ H H29 1 0.86807356 0.59094544 0.92113812 1 0.105013 0 0.129951 0.143186 0 0.960616 0
64
+ H H30 1 0.71164248 0.41940952 0.00737166 1 0.172892 0 0.141469 0.122278 0 0.966161 0
65
+ H H31 1 0.28926290 0.60295768 0.92710854 1 0.165291 0 0.139769 0.123497 0 0.976957 0
66
+ H H32 1 0.28424998 0.40663552 0.99330900 1 0.169473 0 0.139346 0.118919 0 0.961628 0
67
+ H H33 1 0.13205019 0.40700370 0.99594233 1 0.126578 0 0.130291 0.144409 0 0.960183 0
68
+ H H34 1 0.36966838 0.74454919 0.95372817 1 0.110634 0 0.11659 0.123752 0 0.982738 0
69
+ H H35 1 0.37386048 0.88344646 0.95615355 1 0.114366 0 0.115331 0.12297 0 0.975418 0
70
+ H H36 1 0.62892522 0.73817548 0.96471573 1 0.152386 0 0.114675 0.125882 0 1.003147 0
71
+ H H37 1 0.36434875 0.26583602 0.96885889 1 0.145719 0 0.112792 0.121411 0 1.009392 0
72
+ H H38 1 0.62447330 0.26267980 0.96231616 1 0.11553 0 0.11607 0.122623 0 0.980298 0
73
+ H H39 1 0.62196529 0.12348945 0.96283380 1 0.090993 0 0.114959 0.122098 0 0.976797 0
74
+ H H40 1 0.03107445 0.44664897 0.44179016 1 0.598011 0 0.309531 0.339044 0 0.959212 0
75
+ H H41 1 0.97306207 0.58954531 0.53930444 1 0.597723 0 0.300418 0.327914 0 0.989848 0
76
+ H H42 1 0.38249662 0.97631866 0.49035307 1 0.590197 0 0.293773 0.325934 0 0.999664 0
77
+ H H43 1 0.62056969 0.02142416 0.49208863 1 0.590304 0 0.29364 0.325866 0 1.001355 0
78
+ H H44 1 0.61795485 0.48467520 0.21854978 1 0.595098 0 0.292992 0.325983 0 1.002031 0
79
+ H H45 1 0.38132904 0.48419457 0.24378977 1 0.601792 0 0.29248 0.324652 0 1.004036 0
80
+ H H46 1 0.96928023 0.44991685 0.02014942 1 0.593868 0 0.309187 0.338238 0 0.960101 0
81
+ H H47 1 0.02722071 0.59129792 0.92274803 1 0.580697 0 0.300629 0.32833 0 0.989089 0
82
+ H H48 1 0.61677946 0.97959504 0.96976462 1 0.582932 0 0.293665 0.326177 0 1.000413 0
83
+ H H49 1 0.37895526 0.02451858 0.96838786 1 0.595113 0 0.293823 0.326217 0 1.000696 0
84
+ H H50 1 0.29484258 0.40775883 0.82230586 1 0.625216 0 0.345682 0.395116 0 0.853727 0
85
+ H H51 1 0.70505872 0.40720860 0.63962700 1 0.621388 0 0.345298 0.394684 0 0.853963 0
86
+ C C52 1 0.50268464 0.64588159 0.50227687 1 1.591118 0 0.217459 0.592664 0 4.1694 0
87
+ C C53 1 0.49101242 0.49949172 0.57944742 1 1.526193 0 0.215714 0.595193 0 4.162945 0
88
+ C C54 1 0.50463075 0.35427426 0.49834147 1 1.588858 0 0.216798 0.591827 0 4.172268 0
89
+ C C55 1 0.49921935 0.50053948 0.42227349 1 1.544551 0 0.217087 0.591337 0 4.173968 0
90
+ C C56 1 0.49744668 0.64859734 0.95914801 1 1.567099 0 0.21777 0.592305 0 4.17105 0
91
+ C C57 1 0.50916169 0.50009032 0.88291238 1 1.520013 0 0.216119 0.595661 0 4.16242 0
92
+ C C58 1 0.49584543 0.35706139 0.96429448 1 1.530755 0 0.216808 0.592122 0 4.171328 0
93
+ C C59 1 0.50104017 0.50517638 0.04009917 1 1.57007 0 0.216676 0.590808 0 4.173672 0
94
+ C C60 1 0.24869153 0.54740059 0.52188645 1 0.581365 0 0.077965 0.117593 0 3.894338 0
95
+ C C61 1 0.16492535 0.54979944 0.52146015 1 -0.014637 0 -0.056497 -0.149862 0 3.881414 0
96
+ C C62 1 0.12258760 0.50089064 0.49568690 1 0.137482 0 0.027025 0.146324 0 4.085507 0
97
+ C C63 1 0.16748654 0.45113473 0.47072009 1 0.044713 0 0.0062 -0.132208 0 3.895424 0
98
+ C C64 1 0.25188195 0.45325591 0.47344815 1 0.508526 0 0.087927 0.117669 0 3.847199 0
99
+ C C65 1 0.03688993 0.50284147 0.49652655 1 -0.370975 0 -0.009038 -0.083784 0 4.062939 0
100
+ C C66 1 0.96305367 0.50658079 0.49900494 1 -0.136457 0 -0.008938 -0.08508 0 4.067044 0
101
+ C C67 1 0.87733311 0.50717106 0.50085932 1 0.150683 0 0.026838 0.145933 0 4.083809 0
102
+ C C68 1 0.83222117 0.56376046 0.52098111 1 0.037134 0 0.005609 -0.130634 0 3.890572 0
103
+ C C69 1 0.74781427 0.55794266 0.52044805 1 0.49123 0 0.08526 0.114336 0 3.845766 0
104
+ C C70 1 0.75137671 0.44808507 0.48286460 1 0.426225 0 0.074956 0.116716 0 3.893024 0
105
+ C C71 1 0.83522500 0.44868525 0.48155831 1 0.065376 0 -0.057734 -0.151323 0 3.881006 0
106
+ C C72 1 0.50081969 0.72972073 0.50158280 1 -0.054288 0 -0.005984 -0.019378 0 3.943381 0
107
+ C C73 1 0.57262059 0.77125637 0.50409853 1 0.014355 0 -0.065569 -0.065524 0 3.949468 0
108
+ C C74 1 0.56988345 0.84866318 0.50258680 1 -0.024439 0 -0.072465 -0.113717 0 3.923829 0
109
+ C C75 1 0.49528451 0.88674603 0.49887105 1 0.051987 0 0.005842 0.111182 0 4.097675 0
110
+ C C76 1 0.42219512 0.84482782 0.49697053 1 -0.015176 0 -0.009672 -0.100904 0 3.929402 0
111
+ C C77 1 0.42694644 0.76693113 0.49817281 1 -0.047093 0 -0.062723 -0.079336 0 3.9217 0
112
+ C C78 1 0.49788633 0.96582570 0.49729420 1 -0.515382 0 -0.023496 -0.103199 0 4.101781 0
113
+ C C79 1 0.50507841 0.03408560 0.49606400 1 0.102523 0 -0.022996 -0.103247 0 4.101691 0
114
+ C C80 1 0.50865223 0.11317856 0.49554076 1 0.060053 0 0.006619 0.113823 0 4.094943 0
115
+ C C81 1 0.58259751 0.15397370 0.49388421 1 -0.015982 0 -0.009953 -0.10115 0 3.923975 0
116
+ C C82 1 0.57914147 0.23200465 0.49443590 1 0.005249 0 -0.064799 -0.082221 0 3.925411 0
117
+ C C83 1 0.50571759 0.27042833 0.49677443 1 0.005541 0 -0.007031 -0.01954 0 3.944845 0
118
+ C C84 1 0.43300274 0.23001412 0.49796774 1 -0.07394 0 -0.066137 -0.065848 0 3.95301 0
119
+ C C85 1 0.43441055 0.15253889 0.49718675 1 -0.024497 0 -0.073336 -0.115756 0 3.927878 0
120
+ C C86 1 0.42093419 0.50198837 0.64725312 1 -0.128429 0 -0.069827 -0.125457 0 3.908567 0
121
+ C C87 1 0.42306897 0.50240029 0.68954411 1 0.092038 0 -0.002456 0.07981 0 4.028807 0
122
+ C C88 1 0.35010130 0.50090870 0.71311144 1 0.008519 0 -0.065863 -0.112339 0 3.95147 0
123
+ C C89 1 0.56746639 0.50104066 0.64413575 1 -0.064395 0 -0.082168 -0.149797 0 3.936692 0
124
+ C C90 1 0.57270311 0.50133591 0.68634168 1 0.04707 0 -0.002194 0.066429 0 4.012813 0
125
+ C C91 1 0.64801857 0.49951562 0.70806419 1 -0.149215 0 -0.01588 -0.142595 0 3.97673 0
126
+ C C92 1 0.57920952 0.50173294 0.81511384 1 -0.001377 0 -0.069651 -0.125235 0 3.908045 0
127
+ C C93 1 0.57706160 0.50210761 0.77283067 1 -0.024623 0 -0.002502 0.079389 0 4.028465 0
128
+ C C94 1 0.65004411 0.50036225 0.74925974 1 -0.041934 0 -0.065736 -0.111538 0 3.950502 0
129
+ C C95 1 0.43265414 0.50152283 0.81824471 1 -0.028396 0 -0.082463 -0.149527 0 3.938952 0
130
+ C C96 1 0.42741720 0.50168656 0.77603980 1 0.02172 0 -0.001927 0.067009 0 4.012313 0
131
+ C C97 1 0.35211130 0.50003064 0.75430442 1 -0.142495 0 -0.015631 -0.141731 0 3.975384 0
132
+ C C98 1 0.49273205 0.50087746 0.62474601 1 0.06271 0 -0.013466 -0.013474 0 3.984325 0
133
+ C C99 1 0.49920253 0.50213854 0.70971778 1 -0.036866 0 0.012285 0.016005 0 3.889737 0
134
+ C C100 1 0.50739974 0.50109510 0.83762134 1 0.016181 0 -0.013457 -0.013257 0 3.985891 0
135
+ C C101 1 0.50090813 0.50215356 0.75266293 1 -0.052923 0 0.012066 0.015787 0 3.887681 0
136
+ C C102 1 0.50208647 0.50378566 0.08534933 1 -0.001661 0 -0.005929 -0.017251 0 3.944244 0
137
+ C C103 1 0.42968896 0.50668538 0.10771530 1 -0.03777 0 -0.068692 -0.070192 0 3.964585 0
138
+ C C104 1 0.43150944 0.50385683 0.14950573 1 0.020433 0 -0.075649 -0.117549 0 3.933702 0
139
+ C C105 1 0.50594681 0.49881647 0.17004228 1 0.092241 0 0.005219 0.111011 0 4.101583 0
140
+ C C106 1 0.57966463 0.49650684 0.14747854 1 -0.052278 0 -0.00802 -0.098806 0 3.923143 0
141
+ C C107 1 0.57575606 0.49880653 0.10543268 1 0.021564 0 -0.061213 -0.076606 0 3.91416 0
142
+ C C108 1 0.50293248 0.49697535 0.21270103 1 -0.232406 0 -0.022778 -0.101722 0 4.104971 0
143
+ C C109 1 0.49638510 0.49638900 0.24962181 1 -0.257356 0 -0.023343 -0.103208 0 4.106145 0
144
+ C C110 1 0.49356200 0.49693399 0.29230307 1 0.124471 0 0.005261 0.11192 0 4.10119 0
145
+ C C111 1 0.41997907 0.49408971 0.31495244 1 -0.074701 0 -0.008051 -0.099968 0 3.923375 0
146
+ C C112 1 0.42413827 0.49526016 0.35702574 1 -0.013359 0 -0.06125 -0.075911 0 3.911337 0
147
+ C C113 1 0.49796033 0.49972634 0.37702755 1 -0.006555 0 -0.005739 -0.017177 0 3.942267 0
148
+ C C114 1 0.57022775 0.50314338 0.35459149 1 0.107511 0 -0.068894 -0.070946 0 3.964868 0
149
+ C C115 1 0.56812616 0.50136969 0.31279022 1 -0.086716 0 -0.075067 -0.115846 0 3.932639 0
150
+ C C116 1 0.75160265 0.55001272 0.94027736 1 0.433566 0 0.078119 0.120789 0 3.892942 0
151
+ C C117 1 0.83539215 0.55219199 0.94062500 1 0.091271 0 -0.056666 -0.149366 0 3.879254 0
152
+ C C118 1 0.87768008 0.50353615 0.96633870 1 0.147574 0 0.026397 0.144297 0 4.08583 0
153
+ C C119 1 0.83277798 0.45423701 0.99132851 1 0.042065 0 0.006376 -0.128811 0 3.892989 0
154
+ C C120 1 0.74836742 0.45651060 0.98865612 1 0.516446 0 0.087847 0.116657 0 3.845451 0
155
+ C C121 1 0.96339338 0.50527957 0.96545014 1 -0.126537 0 -0.008461 -0.084143 0 4.062133 0
156
+ C C122 1 0.03723332 0.50888797 0.96299921 1 -0.381959 0 -0.009592 -0.084691 0 4.067127 0
157
+ C C123 1 0.12294822 0.50949576 0.96118069 1 0.138104 0 0.026783 0.14553 0 4.084377 0
158
+ C C124 1 0.16802289 0.56596082 0.94120711 1 -0.027537 0 0.005883 -0.131157 0 3.890456 0
159
+ C C125 1 0.25242825 0.56027658 0.94183931 1 0.603733 0 0.08488 0.11527 0 3.84524 0
160
+ C C126 1 0.24891862 0.45071774 0.97919076 1 0.545158 0 0.075657 0.11658 0 3.894148 0
161
+ C C127 1 0.16507281 0.45123567 0.98042166 1 -0.070968 0 -0.057975 -0.151334 0 3.880973 0
162
+ C C128 1 0.49910058 0.73244199 0.95941178 1 0.032036 0 -0.005808 -0.018623 0 3.942743 0
163
+ C C129 1 0.42719704 0.77375146 0.95671912 1 -0.070438 0 -0.065653 -0.066922 0 3.948609 0
164
+ C C130 1 0.42971639 0.85121376 0.95802416 1 -0.031959 0 -0.072438 -0.114067 0 3.924204 0
165
+ C C131 1 0.50420494 0.88952730 0.96169689 1 0.149478 0 0.005511 0.111043 0 4.097682 0
166
+ C C132 1 0.57742059 0.84780543 0.96374142 1 0.03079 0 -0.008869 -0.100598 0 3.926315 0
167
+ C C133 1 0.57287069 0.76987477 0.96272716 1 -0.030982 0 -0.063312 -0.080169 0 3.920576 0
168
+ C C134 1 0.50146178 0.96860014 0.96324221 1 -0.222942 0 -0.022859 -0.101925 0 4.102183 0
169
+ C C135 1 0.49451220 0.03690077 0.96461420 1 -0.298605 0 -0.023161 -0.104178 0 4.103374 0
170
+ C C136 1 0.49121328 0.11596329 0.96553498 1 0.052681 0 0.006239 0.113613 0 4.096493 0
171
+ C C137 1 0.41740209 0.15695679 0.96746785 1 0.001021 0 -0.009858 -0.101851 0 3.926198 0
172
+ C C138 1 0.42108685 0.23496307 0.96746216 1 0.017851 0 -0.065099 -0.082885 0 3.928087 0
173
+ C C139 1 0.49460566 0.27320927 0.96536518 1 0.013695 0 -0.006981 -0.019043 0 3.943188 0
174
+ C C140 1 0.56719708 0.23259460 0.96380243 1 0.039101 0 -0.066293 -0.065795 0 3.952149 0
175
+ C C141 1 0.56557987 0.15512276 0.96405819 1 -0.030605 0 -0.073034 -0.115319 0 3.926512 0
176
+ C C142 1 0.13366864 0.39379288 0.44196357 1 1.562706 0 0.236579 0.573085 0 4.130362 0
177
+ C C143 1 0.86520774 0.63184016 0.54232098 1 1.574016 0 0.235424 0.573018 0 4.128805 0
178
+ C C144 1 0.33783209 0.87642115 0.49392268 1 1.562579 0 0.22542 0.570175 0 4.125765 0
179
+ C C145 1 0.66659119 0.12099108 0.49157344 1 1.52305 0 0.225288 0.570382 0 4.12702 0
180
+ C C146 1 0.66380773 0.49201211 0.16465298 1 1.540325 0 0.226208 0.569535 0 4.123795 0
181
+ C C147 1 0.33575647 0.49026173 0.29782860 1 1.520693 0 0.226228 0.569991 0 4.123916 0
182
+ C C148 1 0.86654296 0.39731330 0.02007820 1 1.556569 0 0.235983 0.570978 0 4.130999 0
183
+ C C149 1 0.13497298 0.63373842 0.91991790 1 1.563088 0 0.237079 0.576272 0 4.12606 0
184
+ C C150 1 0.66169317 0.87966631 0.96681497 1 1.5268 0 0.225402 0.569379 0 4.126914 0
185
+ C C151 1 0.33329900 0.12423601 0.96950439 1 1.521807 0 0.22471 0.569683 0 4.126978 0
186
+ S S152 1 0.25722681 0.49148281 0.78002637 1 3.030766 0 0.537583 1.156149 0 5.996827 0
187
+ S S153 1 0.74286715 0.49082318 0.68229417 1 3.048081 0 0.538073 1.157098 0 5.997194 0
188
+ N N154 1 0.29110561 0.49972013 0.49828013 1 -1.241557 0 -0.307132 -0.183493 0 3.503826 0
189
+ N N155 1 0.70867479 0.50201207 0.50202503 1 -1.233689 0 -0.30734 -0.183642 0 3.496158 0
190
+ N N156 1 0.70917514 0.50273210 0.96389587 1 -1.218436 0 -0.307178 -0.181706 0 3.500288 0
191
+ N N157 1 0.29158614 0.50455317 0.96019909 1 -1.23521 0 -0.307758 -0.18527 0 3.498492 0
192
+ O O158 1 0.57100247 0.61496200 0.50824479 1 -1.162646 0 -0.313676 -0.5445 0 2.321531 0
193
+ O O159 1 0.43591881 0.61214036 0.49656394 1 -1.165102 0 -0.31385 -0.544911 0 2.322177 0
194
+ O O160 1 0.42275603 0.50979116 0.56282250 1 -1.155706 0 -0.316894 -0.546629 0 2.31133 0
195
+ O O161 1 0.55814316 0.48779926 0.56126676 1 -1.16945 0 -0.317716 -0.547232 0 2.318658 0
196
+ O O162 1 0.43672420 0.38521840 0.50585294 1 -1.161484 0 -0.314685 -0.54372 0 2.313269 0
197
+ O O163 1 0.57175470 0.38773986 0.49225068 1 -1.166372 0 -0.315858 -0.548938 0 2.327548 0
198
+ O O164 1 0.56667561 0.51390707 0.43912087 1 -1.165498 0 -0.318266 -0.547882 0 2.300453 0
199
+ O O165 1 0.43221109 0.48746285 0.44017188 1 -1.160211 0 -0.31352 -0.540545 0 2.338856 0
200
+ O O166 1 0.42910325 0.61738102 0.95352768 1 -1.1642 0 -0.313666 -0.544175 0 2.32318 0
201
+ O O167 1 0.56435231 0.61520129 0.96485800 1 -1.169317 0 -0.313853 -0.544571 0 2.323439 0
202
+ O O168 1 0.57749128 0.51046654 0.89949147 1 -1.161867 0 -0.317506 -0.546927 0 2.31073 0
203
+ O O169 1 0.44206499 0.48868363 0.90111475 1 -1.164875 0 -0.318109 -0.547689 0 2.317126 0
204
+ O O170 1 0.56386516 0.38792626 0.95711348 1 -1.16563 0 -0.314884 -0.544087 0 2.311726 0
205
+ O O171 1 0.42874084 0.39064141 0.97040139 1 -1.167732 0 -0.315807 -0.54934 0 2.329126 0
206
+ O O172 1 0.43359681 0.51824162 0.02322344 1 -1.161161 0 -0.318139 -0.547541 0 2.298252 0
207
+ O O173 1 0.56826287 0.49263478 0.02221271 1 -1.168033 0 -0.313296 -0.540292 0 2.338996 0
208
+ O O174 1 0.05628621 0.40234555 0.42943541 1 -1.095259 0 -0.331265 -0.450741 0 2.222272 0
209
+ O O175 1 0.17450590 0.34153175 0.43007341 1 -1.089182 0 -0.262323 -0.422788 0 2.032048 0
210
+ O O176 1 0.94544900 0.63398653 0.55029105 1 -1.101559 0 -0.332393 -0.449997 0 2.229377 0
211
+ O O177 1 0.82115757 0.68333085 0.55216325 1 -1.094677 0 -0.26219 -0.422835 0 2.035718 0
212
+ O O178 1 0.32919651 0.95152618 0.49039850 1 -1.119487 0 -0.345027 -0.465037 0 2.235023 0
213
+ O O179 1 0.27806056 0.83646557 0.49458268 1 -1.113008 0 -0.29212 -0.45797 0 2.038912 0
214
+ O O180 1 0.67424844 0.04552608 0.49094193 1 -1.107158 0 -0.344353 -0.463841 0 2.236417 0
215
+ O O181 1 0.72690355 0.16024391 0.49021183 1 -1.122556 0 -0.294308 -0.460951 0 2.04037 0
216
+ O O182 1 0.67159782 0.48537198 0.20522095 1 -1.113174 0 -0.347154 -0.46884 0 2.23513 0
217
+ O O183 1 0.72405833 0.49409813 0.14315648 1 -1.117667 0 -0.289197 -0.453787 0 2.039517 0
218
+ O O184 1 0.32776124 0.48467296 0.25719251 1 -1.113081 0 -0.346691 -0.467366 0 2.236743 0
219
+ O O185 1 0.27560583 0.49198462 0.31940295 1 -1.106335 0 -0.289264 -0.454074 0 2.040234 0
220
+ O O186 1 0.94395645 0.40593490 0.03258037 1 -1.090669 0 -0.331133 -0.449815 0 2.222423 0
221
+ O O187 1 0.82561655 0.34532347 0.03199098 1 -1.086164 0 -0.261471 -0.421701 0 2.031812 0
222
+ O O188 1 0.05477298 0.63565751 0.91185048 1 -1.082573 0 -0.332946 -0.451308 0 2.22816 0
223
+ O O189 1 0.17892544 0.68519495 0.91018652 1 -1.092065 0 -0.26336 -0.424572 0 2.034934 0
224
+ O O190 1 0.67013402 0.95491092 0.96992197 1 -1.111702 0 -0.34514 -0.465245 0 2.236176 0
225
+ O O191 1 0.72155353 0.83980412 0.96653030 1 -1.109697 0 -0.292376 -0.457689 0 2.039449 0
226
+ O O192 1 0.32536266 0.04880431 0.96961655 1 -1.115949 0 -0.344146 -0.463675 0 2.236357 0
227
+ O O193 1 0.27313730 0.16369977 0.97106091 1 -1.121495 0 -0.294083 -0.460463 0 2.040042 0
228
+ O O194 1 0.26297759 0.40697033 0.79750609 1 -1.175259 0 -0.366137 -0.533304 0 2.109473 0
229
+ O O195 1 0.19399005 0.48838371 0.75084550 1 -1.269556 0 -0.303603 -0.50149 0 2.102418 0
230
+ O O196 1 0.25367711 0.54233945 0.81387089 1 -1.283463 0 -0.317547 -0.537202 0 2.115525 0
231
+ O O197 1 0.73693785 0.40633168 0.66441941 1 -1.173587 0 -0.365732 -0.532816 0 2.109361 0
232
+ O O198 1 0.80611121 0.48757921 0.71145461 1 -1.270694 0 -0.304286 -0.502193 0 2.101767 0
233
+ O O199 1 0.74646513 0.54170683 0.64869683 1 -1.297168 0 -0.317507 -0.537325 0 2.115291 0
qmof_database/relaxed_structures/qmof-8f4bbfc.cif ADDED
@@ -0,0 +1,257 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH23C23N2ClO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.75173399
5
+ _cell_length_b 8.58958845
6
+ _cell_length_c 36.01051760
7
+ _cell_angle_alpha 97.68497647
8
+ _cell_angle_beta 90.00037622
9
+ _cell_angle_gamma 89.99919797
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH23C23N2ClO6
12
+ _chemical_formula_sum 'Zn4 H92 C92 N8 Cl4 O24'
13
+ _cell_volume 2376.19596613
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 0.72144196 0.41010403 0.69944225 1 1.274166 0 0.617919 0.870856 0 2.43547 0
35
+ Zn Zn1 1 0.22144298 0.58988754 0.80056031 1 1.274163 0 0.618005 0.870931 0 2.435319 0
36
+ Zn Zn2 1 0.27855824 0.58989720 0.30055800 1 1.274146 0 0.617901 0.87087 0 2.435461 0
37
+ Zn Zn3 1 0.77856367 0.41011258 0.19944047 1 1.274206 0 0.618003 0.870955 0 2.435202 0
38
+ H H4 1 0.12603133 0.98197416 0.52124331 1 0.064081 0 0.104621 0.105883 0 1.008224 0
39
+ H H5 1 0.62603565 0.01802645 0.97875629 1 0.064073 0 0.104607 0.105839 0 1.008342 0
40
+ H H6 1 0.87396241 0.01802349 0.47875629 1 0.064071 0 0.104606 0.105835 0 1.008303 0
41
+ H H7 1 0.37396583 0.98197005 0.02124356 1 0.064098 0 0.104599 0.105844 0 1.008336 0
42
+ H H8 1 0.85104550 0.08694314 0.55082026 1 0.046695 0 0.101892 0.101001 0 0.998996 0
43
+ H H9 1 0.35104595 0.91306517 0.94917847 1 0.046641 0 0.101915 0.101028 0 0.999039 0
44
+ H H10 1 0.14895082 0.91304520 0.44917994 1 0.046624 0 0.10189 0.100997 0 0.998992 0
45
+ H H11 1 0.64895295 0.08694296 0.05082057 1 0.046685 0 0.101884 0.100987 0 0.999027 0
46
+ H H12 1 0.77270179 0.03689694 0.61515335 1 0.101871 0 0.092558 0.101549 0 1.038838 0
47
+ H H13 1 0.27270085 0.96312071 0.88484718 1 0.101961 0 0.092585 0.101593 0 1.03879 0
48
+ H H14 1 0.22729453 0.96310082 0.38484736 1 0.101954 0 0.092567 0.101567 0 1.038841 0
49
+ H H15 1 0.72729548 0.03688630 0.11515239 1 0.101939 0 0.092578 0.101576 0 1.038811 0
50
+ H H16 1 0.95900383 0.87546608 0.65029414 1 0.1196 0 0.111535 0.12465 0 0.991502 0
51
+ H H17 1 0.45900576 0.12455179 0.84970776 1 0.119643 0 0.111539 0.124671 0 0.991278 0
52
+ H H18 1 0.04099636 0.12453397 0.34970608 1 0.11962 0 0.111554 0.124693 0 0.991468 0
53
+ H H19 1 0.54099572 0.87545646 0.15029239 1 0.11963 0 0.111551 0.1247 0 0.991406 0
54
+ H H20 1 0.47421304 0.60890734 0.51834072 1 0.035989 0 0.090292 0.126499 0 1.043433 0
55
+ H H21 1 0.97421168 0.39109059 0.98166263 1 0.036002 0 0.090338 0.126598 0 1.043412 0
56
+ H H22 1 0.52578844 0.39109741 0.48165962 1 0.0359 0 0.090291 0.126524 0 1.043482 0
57
+ H H23 1 0.02578464 0.60890265 0.01833964 1 0.035778 0 0.090286 0.126538 0 1.043511 0
58
+ H H24 1 0.33282532 0.74054008 0.50000943 1 0.016448 0 0.095444 0.141199 0 0.991052 0
59
+ H H25 1 0.83282396 0.25945703 0.99999203 1 0.016343 0 0.095402 0.141119 0 0.991136 0
60
+ H H26 1 0.66717745 0.25946343 0.49999032 1 0.016482 0 0.095467 0.141214 0 0.991111 0
61
+ H H27 1 0.16717236 0.74053246 0.00000791 1 0.016434 0 0.095438 0.1412 0 0.991057 0
62
+ H H28 1 0.24694281 0.59704683 0.52606495 1 0.042372 0 0.085609 0.117673 0 1.058213 0
63
+ H H29 1 0.74694362 0.40295138 0.97393698 1 0.042376 0 0.085597 0.117675 0 1.058201 0
64
+ H H30 1 0.75305739 0.40295551 0.47393477 1 0.042338 0 0.085601 0.11768 0 1.058241 0
65
+ H H31 1 0.25305400 0.59704051 0.02606358 1 0.042383 0 0.08561 0.117675 0 1.058227 0
66
+ H H32 1 0.52511949 0.00435539 0.57990330 1 0.039011 0 0.090431 0.131969 0 1.000138 0
67
+ H H33 1 0.02511522 0.99564187 0.92009719 1 0.039044 0 0.090441 0.132014 0 1.00006 0
68
+ H H34 1 0.47488070 0.99564705 0.42009726 1 0.039111 0 0.090404 0.131901 0 1.000112 0
69
+ H H35 1 0.97488626 0.00434991 0.07990226 1 0.038673 0 0.090427 0.131969 0 1.000074 0
70
+ H H36 1 0.46723769 0.98711636 0.53192687 1 0.081232 0 0.092474 0.135975 0 1.02159 0
71
+ H H37 1 0.96723532 0.01287898 0.96807335 1 0.081184 0 0.092478 0.135959 0 1.021615 0
72
+ H H38 1 0.53276380 0.01288601 0.46807313 1 0.081251 0 0.092487 0.136002 0 1.02159 0
73
+ H H39 1 0.03276358 0.98711521 0.03192672 1 0.081232 0 0.092474 0.135982 0 1.021628 0
74
+ H H40 1 0.63275666 0.86455108 0.54644898 1 0.05796 0 0.087411 0.123542 0 1.056491 0
75
+ H H41 1 0.13276022 0.13544267 0.95355295 1 0.058084 0 0.087371 0.123467 0 1.056597 0
76
+ H H42 1 0.36724096 0.13545138 0.45355185 1 0.057906 0 0.087397 0.123507 0 1.056579 0
77
+ H H43 1 0.86724127 0.86454805 0.04644758 1 0.057903 0 0.087398 0.123534 0 1.056602 0
78
+ H H44 1 0.33126919 0.58169717 0.65422328 1 0.086459 0 0.114177 0.096251 0 1.015774 0
79
+ H H45 1 0.83126466 0.41830339 0.84577744 1 0.086491 0 0.11417 0.096244 0 1.01577 0
80
+ H H46 1 0.66873100 0.41829809 0.34577598 1 0.086504 0 0.114174 0.096259 0 1.015754 0
81
+ H H47 1 0.16874327 0.58169789 0.15422337 1 0.08656 0 0.114186 0.096192 0 1.015824 0
82
+ H H48 1 0.12303778 0.66602249 0.65873221 1 0.075584 0 0.11338 0.094049 0 0.996984 0
83
+ H H49 1 0.62303571 0.33397719 0.84126931 1 0.075559 0 0.113366 0.094015 0 0.99715 0
84
+ H H50 1 0.87695984 0.33397040 0.34126671 1 0.075593 0 0.113367 0.094026 0 0.996999 0
85
+ H H51 1 0.37696836 0.66603120 0.15873223 1 0.075501 0 0.113386 0.093997 0 0.997091 0
86
+ H H52 1 0.25034844 0.91934584 0.68962815 1 0.036342 0 0.093741 0.090265 0 0.994057 0
87
+ H H53 1 0.75034291 0.08064899 0.81037537 1 0.036289 0 0.093738 0.090295 0 0.993937 0
88
+ H H54 1 0.74964788 0.08064600 0.31037186 1 0.036284 0 0.093751 0.090273 0 0.993975 0
89
+ H H55 1 0.24965341 0.91935934 0.18962562 1 0.036195 0 0.093734 0.090265 0 0.994013 0
90
+ H H56 1 0.45911005 0.83594865 0.68526773 1 0.080343 0 0.096104 0.107374 0 0.982154 0
91
+ H H57 1 0.95910724 0.16404248 0.81473598 1 0.080319 0 0.096147 0.107353 0 0.982221 0
92
+ H H58 1 0.54088627 0.16404439 0.31473258 1 0.080248 0 0.096111 0.107301 0 0.982166 0
93
+ H H59 1 0.04088909 0.83595637 0.18526393 1 0.080418 0 0.096141 0.107361 0 0.98218 0
94
+ H H60 1 0.31226003 0.83148831 0.74944900 1 0.099175 0 0.100155 0.129739 0 0.988541 0
95
+ H H61 1 0.81227329 0.16850688 0.75055406 1 0.099241 0 0.100139 0.129712 0 0.988594 0
96
+ H H62 1 0.68773243 0.16850707 0.25055138 1 0.099182 0 0.100159 0.129761 0 0.988533 0
97
+ H H63 1 0.18772819 0.83149321 0.24944644 1 0.099209 0 0.100147 0.129717 0 0.988591 0
98
+ H H64 1 0.15862670 0.70139422 0.72764722 1 0.085091 0 0.102663 0.125289 0 0.982539 0
99
+ H H65 1 0.65862183 0.29860388 0.77235459 1 0.085234 0 0.102675 0.125328 0 0.982477 0
100
+ H H66 1 0.84137092 0.29859637 0.27235219 1 0.085174 0 0.102681 0.125298 0 0.982512 0
101
+ H H67 1 0.34137449 0.70139849 0.22764542 1 0.085268 0 0.102648 0.125277 0 0.98261 0
102
+ H H68 1 0.56440104 0.60494184 0.63231020 1 0.158608 0 0.111675 0.132382 0 1.062884 0
103
+ H H69 1 0.06439933 0.39505379 0.86769058 1 0.158681 0 0.111684 0.132437 0 1.0628 0
104
+ H H70 1 0.43559915 0.39505812 0.36768918 1 0.158577 0 0.111682 0.132418 0 1.062828 0
105
+ H H71 1 0.93560603 0.60494985 0.13231029 1 0.158722 0 0.111688 0.132428 0 1.062877 0
106
+ H H72 1 0.68944532 0.61675190 0.55149847 1 0.093841 0 0.107091 0.098458 0 1.037341 0
107
+ H H73 1 0.18945522 0.38325397 0.94850275 1 0.09381 0 0.10708 0.098474 0 1.037349 0
108
+ H H74 1 0.31055359 0.38325045 0.44850126 1 0.09387 0 0.107087 0.098446 0 1.037381 0
109
+ H H75 1 0.81055658 0.61674967 0.05149811 1 0.093828 0 0.107047 0.098367 0 1.037472 0
110
+ H H76 1 0.26167876 0.26333149 0.60580372 1 0.117488 0 0.114425 0.136264 0 1.018609 0
111
+ H H77 1 0.76167591 0.73666404 0.89419678 1 0.117321 0 0.114401 0.136212 0 1.01858 0
112
+ H H78 1 0.73831112 0.73665896 0.39419431 1 0.117467 0 0.114401 0.136246 0 1.018563 0
113
+ H H79 1 0.23832299 0.26335001 0.10580297 1 0.117394 0 0.114432 0.136264 0 1.018569 0
114
+ H H80 1 0.93083207 0.47949918 0.53145059 1 0.162941 0 0.110593 0.121839 0 1.048144 0
115
+ H H81 1 0.43082755 0.52051189 0.96855026 1 0.162935 0 0.110599 0.121803 0 1.048128 0
116
+ H H82 1 0.06916683 0.52050777 0.46854842 1 0.162948 0 0.110592 0.121753 0 1.048205 0
117
+ H H83 1 0.56918812 0.47948469 0.03145042 1 0.163056 0 0.110586 0.121741 0 1.048179 0
118
+ H H84 1 0.19859637 0.25415584 0.70580126 1 0.083186 0 0.110806 0.129488 0 0.965241 0
119
+ H H85 1 0.69858137 0.74584049 0.79419945 1 0.083244 0 0.110845 0.129562 0 0.965146 0
120
+ H H86 1 0.80140899 0.74583934 0.29419717 1 0.083099 0 0.110813 0.129498 0 0.965178 0
121
+ H H87 1 0.30141366 0.25416538 0.20580036 1 0.083361 0 0.1108 0.129522 0 0.965292 0
122
+ H H88 1 0.32299329 0.31899259 0.66905211 1 0.073498 0 0.090141 0.095298 0 1.03957 0
123
+ H H89 1 0.82298684 0.68100696 0.83094913 1 0.073225 0 0.090182 0.095354 0 1.039557 0
124
+ H H90 1 0.67701335 0.68100843 0.33094619 1 0.073224 0 0.090197 0.095355 0 1.039573 0
125
+ H H91 1 0.17701206 0.31899770 0.16905037 1 0.073488 0 0.090186 0.095362 0 1.039518 0
126
+ H H92 1 0.20178552 0.14060308 0.65994001 1 0.051994 0 0.091527 0.089459 0 1.035544 0
127
+ H H93 1 0.70176498 0.85939899 0.84006002 1 0.052005 0 0.09148 0.089446 0 1.035509 0
128
+ H H94 1 0.79821854 0.85940131 0.34005699 1 0.05208 0 0.091539 0.089515 0 1.035519 0
129
+ H H95 1 0.29822876 0.14060447 0.15993918 1 0.052006 0 0.091488 0.089463 0 1.035531 0
130
+ C C96 1 0.40955941 0.71896947 0.59469586 1 0.442572 0 0.163402 0.202514 0 3.765667 0
131
+ C C97 1 0.90955748 0.28103382 0.90530643 1 0.442588 0 0.16331 0.202395 0 3.76584 0
132
+ C C98 1 0.59043692 0.28103290 0.40530414 1 0.442554 0 0.163435 0.202668 0 3.765738 0
133
+ C C99 1 0.09044530 0.71896752 0.09469493 1 0.442522 0 0.163289 0.202397 0 3.765789 0
134
+ C C100 1 0.37134361 0.79636020 0.55972434 1 0.063852 0 0.004168 0.148934 0 3.836794 0
135
+ C C101 1 0.87134521 0.20364000 0.94027754 1 0.06361 0 0.004213 0.149018 0 3.836769 0
136
+ C C102 1 0.62865400 0.20364217 0.44027566 1 0.063649 0 0.004182 0.148922 0 3.836644 0
137
+ C C103 1 0.12865498 0.79635424 0.05972308 1 0.063593 0 0.004264 0.149133 0 3.836583 0
138
+ C C104 1 0.19869019 0.87264977 0.56954093 1 -0.002239 0 -0.003699 -0.005378 0 3.919483 0
139
+ C C105 1 0.69868880 0.12735836 0.93046063 1 -0.002275 0 -0.003669 -0.005262 0 3.919551 0
140
+ C C106 1 0.80131001 0.12735149 0.43045959 1 -0.002446 0 -0.003666 -0.005259 0 3.919406 0
141
+ C C107 1 0.30131398 0.87263935 0.06953952 1 -0.002336 0 -0.003729 -0.005431 0 3.919522 0
142
+ C C108 1 0.09065533 0.95850668 0.54926786 1 -0.003275 0 -0.086485 -0.108302 0 3.976854 0
143
+ C C109 1 0.59065716 0.04149682 0.95073288 1 -0.003528 0 -0.08645 -0.108252 0 3.97684 0
144
+ C C110 1 0.90934229 0.04149572 0.45073242 1 -0.003461 0 -0.086489 -0.108325 0 3.97688 0
145
+ C C111 1 0.40934561 0.95850085 0.04926700 1 -0.003518 0 -0.08649 -0.10829 0 3.976947 0
146
+ C C112 1 0.93613433 0.01619307 0.56590538 1 -0.028711 0 -0.090406 -0.083131 0 4.004954 0
147
+ C C113 1 0.43613582 0.98381081 0.93409446 1 -0.02876 0 -0.090432 -0.083205 0 4.004952 0
148
+ C C114 1 0.06386457 0.98380003 0.43409549 1 -0.028197 0 -0.090402 -0.08311 0 4.004871 0
149
+ C C115 1 0.56386824 0.01618795 0.06590462 1 -0.028816 0 -0.090352 -0.083085 0 4.005106 0
150
+ C C116 1 0.89073623 0.98770244 0.60200174 1 -0.053112 0 -0.087815 -0.067852 0 3.993271 0
151
+ C C117 1 0.39073359 0.01231743 0.89800012 1 -0.052759 0 -0.087774 -0.067826 0 3.99329 0
152
+ C C118 1 0.10925880 0.01229882 0.39799879 1 -0.053412 0 -0.087811 -0.067838 0 3.99334 0
153
+ C C119 1 0.60926402 0.98768961 0.10199973 1 -0.052696 0 -0.087841 -0.067891 0 3.99336 0
154
+ C C120 1 0.99668900 0.89845801 0.62239005 1 -0.023456 0 -0.088015 -0.159243 0 3.983748 0
155
+ C C121 1 0.49668438 0.10155705 0.87761183 1 -0.024142 0 -0.088039 -0.159222 0 3.983555 0
156
+ C C122 1 0.00331119 0.10154090 0.37761042 1 -0.023998 0 -0.088023 -0.159281 0 3.983785 0
157
+ C C123 1 0.50331582 0.89844773 0.12238879 1 -0.024141 0 -0.087989 -0.159208 0 3.983559 0
158
+ C C124 1 0.14953034 0.84239171 0.60522574 1 0.261834 0 0.090147 0.104506 0 4.036065 0
159
+ C C125 1 0.64953000 0.15761831 0.89477692 1 0.262461 0 0.09008 0.104316 0 4.036264 0
160
+ C C126 1 0.85046986 0.15761304 0.39477460 1 0.262608 0 0.090103 0.104412 0 4.036167 0
161
+ C C127 1 0.35047148 0.84238412 0.10522364 1 0.262455 0 0.090108 0.104431 0 4.036195 0
162
+ C C128 1 0.35545724 0.67675165 0.52399080 1 -0.017861 0 -0.239774 -0.408126 0 3.851895 0
163
+ C C129 1 0.85545934 0.32324643 0.97601128 1 -0.017636 0 -0.239767 -0.40818 0 3.851964 0
164
+ C C130 1 0.64454296 0.32325076 0.47600948 1 -0.017615 0 -0.239796 -0.408197 0 3.852048 0
165
+ C C131 1 0.14453698 0.67674787 0.02398990 1 -0.01755 0 -0.239809 -0.408276 0 3.85202 0
166
+ C C132 1 0.50888212 0.92072223 0.55431565 1 -0.079258 0 -0.239564 -0.416814 0 3.857432 0
167
+ C C133 1 0.00888631 0.07927527 0.94568538 1 -0.079418 0 -0.239548 -0.416776 0 3.8575 0
168
+ C C134 1 0.49111420 0.07928017 0.44568463 1 -0.079326 0 -0.239533 -0.416698 0 3.85737 0
169
+ C C135 1 0.99111517 0.92071767 0.05431410 1 -0.07882 0 -0.239559 -0.416806 0 3.857392 0
170
+ C C136 1 0.26031778 0.69232037 0.65541983 1 0.263944 0 -0.055539 -0.074251 0 3.878141 0
171
+ C C137 1 0.76031492 0.30768123 0.84458249 1 0.263987 0 -0.05554 -0.07429 0 3.878269 0
172
+ C C138 1 0.73967984 0.30767490 0.34457943 1 0.263693 0 -0.05554 -0.074221 0 3.878163 0
173
+ C C139 1 0.23968914 0.69232360 0.15541869 1 0.263831 0 -0.055545 -0.074143 0 3.878197 0
174
+ C C140 1 0.32207904 0.80845821 0.68862086 1 -0.019605 0 -0.162412 -0.137179 0 3.918916 0
175
+ C C141 1 0.82207699 0.19153698 0.81138332 1 -0.019744 0 -0.162413 -0.137168 0 3.91872 0
176
+ C C142 1 0.67791857 0.19153721 0.31137980 1 -0.019254 0 -0.162436 -0.137094 0 3.91889 0
177
+ C C143 1 0.17792192 0.80846786 0.18861785 1 -0.019628 0 -0.1624 -0.137187 0 3.918749 0
178
+ C C144 1 0.29328526 0.74041519 0.72521333 1 -0.084 0 -0.164495 -0.313907 0 3.919376 0
179
+ C C145 1 0.79328236 0.25957906 0.77478967 1 -0.08374 0 -0.16447 -0.313925 0 3.919167 0
180
+ C C146 1 0.70670977 0.25957902 0.27478701 1 -0.083764 0 -0.164504 -0.314008 0 3.919419 0
181
+ C C147 1 0.20671654 0.74042338 0.22521088 1 -0.083484 0 -0.164467 -0.313889 0 3.919354 0
182
+ C C148 1 0.40996740 0.60314385 0.73091252 1 1.563382 0 0.222694 0.651948 0 4.100217 0
183
+ C C149 1 0.90997124 0.39684179 0.76908903 1 1.56309 0 0.222634 0.651975 0 4.100092 0
184
+ C C150 1 0.59003151 0.39685147 0.26908730 1 1.562881 0 0.222658 0.652027 0 4.100266 0
185
+ C C151 1 0.09003025 0.60315947 0.23091150 1 1.562426 0 0.222659 0.652106 0 4.1 0
186
+ C C152 1 0.55631962 0.63474632 0.60393130 1 0.021306 0 -0.102593 -0.209374 0 3.966483 0
187
+ C C153 1 0.05631921 0.36525416 0.89607016 1 0.02128 0 -0.102506 -0.209312 0 3.966578 0
188
+ C C154 1 0.44367800 0.36525481 0.39606812 1 0.021472 0 -0.102609 -0.209521 0 3.966726 0
189
+ C C155 1 0.94368357 0.63474595 0.10393062 1 0.021264 0 -0.102522 -0.209344 0 3.966575 0
190
+ C C156 1 0.69150357 0.58859076 0.58018720 1 -0.02482 0 -0.045848 0.004792 0 3.859175 0
191
+ C C157 1 0.19150057 0.41141391 0.91981399 1 -0.024424 0 -0.04585 0.004662 0 3.859283 0
192
+ C C158 1 0.30849534 0.41141393 0.41981258 1 -0.024743 0 -0.045836 0.00482 0 3.85928 0
193
+ C C159 1 0.80850091 0.58858618 0.08018651 1 -0.024476 0 -0.045848 0.004733 0 3.859311 0
194
+ C C160 1 0.87749328 0.46333879 0.62600468 1 0.776948 0 0.114866 0.251453 0 4.053987 0
195
+ C C161 1 0.37749989 0.53666007 0.87399633 1 0.776532 0 0.11489 0.251348 0 4.054074 0
196
+ C C162 1 0.12250433 0.53665762 0.37399433 1 0.776932 0 0.114816 0.251409 0 4.054321 0
197
+ C C163 1 0.62250547 0.46334353 0.12600425 1 0.776532 0 0.114827 0.251288 0 4.054096 0
198
+ C C164 1 0.03233992 0.37410684 0.63131392 1 0.434274 0 0.071088 0.132205 0 4.072999 0
199
+ C C165 1 0.53234060 0.62589728 0.86868592 1 0.434368 0 0.070979 0.131974 0 4.073141 0
200
+ C C166 1 0.96766157 0.62589309 0.36868518 1 0.434555 0 0.071004 0.131988 0 4.073042 0
201
+ C C167 1 0.46766346 0.37410859 0.13131389 1 0.434842 0 0.070975 0.132031 0 4.073082 0
202
+ C C168 1 0.14496108 0.32991670 0.60231480 1 0.048316 0 -0.103263 -0.253869 0 4.02565 0
203
+ C C169 1 0.64495679 0.67008495 0.89768570 1 0.048101 0 -0.103208 -0.253667 0 4.025559 0
204
+ C C170 1 0.85503653 0.67008321 0.39768403 1 0.048063 0 -0.103284 -0.253832 0 4.0255 0
205
+ C C171 1 0.35504728 0.32992203 0.10231359 1 0.047957 0 -0.103243 -0.25372 0 4.025539 0
206
+ C C172 1 0.10355533 0.36720205 0.56623349 1 0.24885 0 0.058292 0.041675 0 4.057723 0
207
+ C C173 1 0.60354881 0.63280010 0.93376696 1 0.249447 0 0.058257 0.041588 0 4.057819 0
208
+ C C174 1 0.89643713 0.63279671 0.43376558 1 0.249484 0 0.058332 0.04168 0 4.057537 0
209
+ C C175 1 0.39645525 0.36720104 0.06623246 1 0.249201 0 0.05817 0.041459 0 4.057726 0
210
+ C C176 1 0.95660759 0.45104819 0.55947542 1 -0.063419 0 -0.081676 -0.167988 0 3.965546 0
211
+ C C177 1 0.45660179 0.54895905 0.94052537 1 -0.063788 0 -0.081721 -0.167982 0 3.96564 0
212
+ C C178 1 0.04338487 0.54895169 0.44052312 1 -0.064077 0 -0.081745 -0.16793 0 3.965479 0
213
+ C C179 1 0.54340485 0.45104097 0.05947457 1 -0.063886 0 -0.081686 -0.167835 0 3.965295 0
214
+ C C180 1 0.84110315 0.50174362 0.58884488 1 0.006268 0 -0.02495 -0.013673 0 3.987199 0
215
+ C C181 1 0.34110630 0.49825803 0.91115616 1 0.006235 0 -0.024901 -0.01344 0 3.987068 0
216
+ C C182 1 0.15889188 0.49825394 0.41115389 1 0.006135 0 -0.024891 -0.013569 0 3.987209 0
217
+ C C183 1 0.65889648 0.50174558 0.08884443 1 0.006231 0 -0.024821 -0.013358 0 3.987003 0
218
+ C C184 1 0.20357928 0.25954802 0.67564163 1 0.367244 0 -0.141513 -0.171423 0 3.883563 0
219
+ C C185 1 0.70357042 0.74045174 0.82435889 1 0.367482 0 -0.141568 -0.171574 0 3.883496 0
220
+ C C186 1 0.79642608 0.74045182 0.32435664 1 0.367531 0 -0.1416 -0.171574 0 3.883564 0
221
+ C C187 1 0.29642848 0.25955292 0.17564061 1 0.367129 0 -0.141508 -0.171457 0 3.883578 0
222
+ N N188 1 0.27800833 0.74887661 0.61908789 1 -1.187879 0 -0.215135 0.000901 0 3.657273 0
223
+ N N189 1 0.77800613 0.25112713 0.88091451 1 -1.187824 0 -0.215186 0.000951 0 3.657193 0
224
+ N N190 1 0.72198800 0.25112221 0.38091174 1 -1.187968 0 -0.215182 0.000771 0 3.657476 0
225
+ N N191 1 0.22200051 0.74887064 0.11908621 1 -1.187842 0 -0.215141 0.000913 0 3.657405 0
226
+ N N192 1 0.21731306 0.31308007 0.53585406 1 0.281651 0 0.031791 0.498363 0 4.225224 0
227
+ N N193 1 0.71730662 0.68692185 0.96414626 1 0.281865 0 0.031762 0.498239 0 4.225376 0
228
+ N N194 1 0.78268584 0.68691993 0.46414560 1 0.281294 0 0.031746 0.498263 0 4.225307 0
229
+ N N195 1 0.28270003 0.31307468 0.03585387 1 0.281826 0 0.031744 0.49826 0 4.225297 0
230
+ Cl Cl196 1 0.63871761 0.16260232 0.68242542 1 -0.662947 0 -0.330933 -0.539364 0 1.107142 0
231
+ Cl Cl197 1 0.13872176 0.83739486 0.81757634 1 -0.662922 0 -0.330946 -0.539407 0 1.107118 0
232
+ Cl Cl198 1 0.36126969 0.83739915 0.31757706 1 -0.662945 0 -0.330939 -0.539386 0 1.107153 0
233
+ Cl Cl199 1 0.86128230 0.16260619 0.18242224 1 -0.662943 0 -0.330952 -0.539411 0 1.10708 0
234
+ O O200 1 0.52838598 0.56799897 0.70690053 1 -1.183459 0 -0.309598 -0.530498 0 2.361488 0
235
+ O O201 1 0.02838147 0.43198785 0.79310136 1 -1.183391 0 -0.30957 -0.530378 0 2.361396 0
236
+ O O202 1 0.47161164 0.43199753 0.29309931 1 -1.183296 0 -0.309594 -0.530517 0 2.361386 0
237
+ O O203 1 0.97161743 0.56801346 0.20689973 1 -1.18337 0 -0.309549 -0.530431 0 2.36138 0
238
+ O O204 1 0.38641495 0.52951702 0.75908362 1 -1.176986 0 -0.321909 -0.555444 0 2.336103 0
239
+ O O205 1 0.88641294 0.47047945 0.74091790 1 -1.176942 0 -0.321897 -0.555541 0 2.335925 0
240
+ O O206 1 0.61358912 0.47048315 0.24091771 1 -1.176902 0 -0.321867 -0.555459 0 2.336112 0
241
+ O O207 1 0.11359113 0.52951582 0.25908136 1 -1.176616 0 -0.321919 -0.555625 0 2.335918 0
242
+ O O208 1 0.77979003 0.51050779 0.65398825 1 -1.147356 0 -0.300927 -0.451589 0 2.418036 0
243
+ O O209 1 0.27979782 0.48948771 0.84601394 1 -1.147035 0 -0.300977 -0.451602 0 2.418186 0
244
+ O O210 1 0.22020758 0.48948745 0.34601074 1 -1.147399 0 -0.3009 -0.451583 0 2.418234 0
245
+ O O211 1 0.72020882 0.51051238 0.15398656 1 -1.147152 0 -0.300935 -0.451563 0 2.418117 0
246
+ O O212 1 0.05360043 0.34605026 0.66719836 1 -1.0777 0 -0.179354 -0.150757 0 2.667134 0
247
+ O O213 1 0.55359187 0.65394767 0.83280080 1 -1.077749 0 -0.179221 -0.150549 0 2.666991 0
248
+ O O214 1 0.94640493 0.65395082 0.33280050 1 -1.077789 0 -0.179216 -0.150526 0 2.666951 0
249
+ O O215 1 0.44640574 0.34606051 0.16719879 1 -1.077715 0 -0.179232 -0.150699 0 2.667006 0
250
+ O O216 1 0.36142586 0.25953691 0.54328401 1 -0.493337 0 -0.147131 -0.360858 0 1.961411 0
251
+ O O217 1 0.86142353 0.74046353 0.95671897 1 -0.493532 0 -0.147123 -0.360786 0 1.961387 0
252
+ O O218 1 0.63857304 0.74046546 0.45671599 1 -0.492873 0 -0.147153 -0.360864 0 1.961453 0
253
+ O O219 1 0.13858312 0.25953670 0.04328292 1 -0.493447 0 -0.147144 -0.360822 0 1.961202 0
254
+ O O220 1 0.16801516 0.32050452 0.50283562 1 -0.535101 0 -0.160105 -0.38524 0 1.988059 0
255
+ O O221 1 0.66800465 0.67950380 0.99716424 1 -0.535198 0 -0.160107 -0.385234 0 1.988196 0
256
+ O O222 1 0.83199149 0.67949893 0.49716357 1 -0.535159 0 -0.160019 -0.38513 0 1.988084 0
257
+ O O223 1 0.33200328 0.32047978 0.00283527 1 -0.535213 0 -0.160027 -0.385168 0 1.98825 0
qmof_database/relaxed_structures/qmof-9774d0c.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH6C8SN7O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.40748519
5
+ _cell_length_b 8.17449733
6
+ _cell_length_c 10.47655735
7
+ _cell_angle_alpha 90.56263560
8
+ _cell_angle_beta 107.90673779
9
+ _cell_angle_gamma 96.53225948
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH6C8SN7O3
12
+ _chemical_formula_sum 'Ag2 H12 C16 S2 N14 O6'
13
+ _cell_volume 599.05821830
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 0.76976704 0.17408269 0.25195826 1 0 0.544188 0 1.41368 0 0 0.393088 0 1.856098 0 0 0.421824 0 1.815368 0 0 0.464637 0.372387 0 1.883961 0
49
+ Ag Ag1 1 0.23023574 0.82591483 0.74803962 1 0 0.544163 0 1.413683 0 0 0.393046 0 1.856095 0 0 0.42178 0 1.815368 0 0 0.464611 0.37236 0 1.883931 0
50
+ H H2 1 0.57280029 0.24985456 0.92361015 1 0 0.109582 0 0.945177 0 0 0.118389 0 1.006208 0 0 0.121237 0 1.002781 0 0 0.132865 0.11624 0 1.008819 0
51
+ H H3 1 0.42719867 0.75014659 0.07638882 1 0 0.1096 0 0.945101 0 0 0.118427 0 1.006109 0 0 0.121276 0 1.00268 0 0 0.132861 0.116279 0 1.00872 0
52
+ H H4 1 0.89053581 0.86422962 0.08724340 1 0 0.122182 0 0.933813 0 0 0.12557 0 1.00459 0 0 0.129307 0 1.000036 0 0 0.142501 0.122751 0 1.008043 0
53
+ H H5 1 0.10946315 0.13577153 0.91275557 1 0 0.122265 0 0.933831 0 0 0.125611 0 1.004643 0 0 0.12936 0 1.000057 0 0 0.142523 0.122796 0 1.008093 0
54
+ H H6 1 0.70194824 0.57489366 0.94579343 1 0 0.165434 0 0.970436 0 0 0.167894 0 1.037919 0 0 0.172419 0 1.034415 0 0 0.114624 0.163873 0 1.041483 0
55
+ H H7 1 0.29805182 0.42510505 0.05420671 1 0 0.165429 0 0.970444 0 0 0.167889 0 1.037934 0 0 0.172415 0 1.034429 0 0 0.114624 0.163864 0 1.0415 0
56
+ H H8 1 0.76685454 0.59193234 0.52436173 1 0 0.164405 0 0.976787 0 0 0.168308 0 1.0415 0 0 0.172686 0 1.038289 0 0 0.11392 0.164366 0 1.044952 0
57
+ H H9 1 0.23314628 0.40807253 0.47563960 1 0 0.164396 0 0.97679 0 0 0.168289 0 1.041506 0 0 0.172675 0 1.038286 0 0 0.113927 0.164348 0 1.044956 0
58
+ H H10 1 0.97530188 0.28018803 0.58748387 1 0 0.104009 0 0.955173 0 0 0.109603 0 1.021437 0 0 0.112278 0 1.018545 0 0 0.130831 0.107493 0 1.023868 0
59
+ H H11 1 0.02470225 0.71980828 0.41250762 1 0 0.104005 0 0.955187 0 0 0.109569 0 1.021486 0 0 0.112244 0 1.018592 0 0 0.130836 0.107457 0 1.023924 0
60
+ H H12 1 0.60001307 0.85934134 0.40083467 1 0 0.119389 0 0.934724 0 0 0.122083 0 1.009047 0 0 0.126146 0 1.003236 0 0 0.141024 0.119133 0 1.012949 0
61
+ H H13 1 0.39998633 0.14065243 0.59916911 1 0 0.119366 0 0.934666 0 0 0.122026 0 1.009051 0 0 0.126089 0 1.003243 0 0 0.140967 0.119076 0 1.012951 0
62
+ C C14 1 0.64276858 0.13897737 0.93259581 1 0 0.197187 0 3.68374 0 0 0.145292 0 3.968083 0 0 0.156921 0 3.980383 0 0 0.139311 0.137673 0 3.95966 0
63
+ C C15 1 0.35722785 0.86102621 0.06740262 1 0 0.19715 0 3.683684 0 0 0.145243 0 3.968019 0 0 0.156869 0 3.980318 0 0 0.139349 0.137624 0 3.959598 0
64
+ C C16 1 0.80319064 0.94356896 0.01855647 1 0 0.1788 0 3.616594 0 0 0.101568 0 3.883295 0 0 0.116484 0 3.89347 0 0 0.163204 0.091917 0 3.876249 0
65
+ C C17 1 0.19680721 0.05643465 0.98144227 1 0 0.178754 0 3.616539 0 0 0.101525 0 3.883251 0 0 0.116447 0 3.893427 0 0 0.163233 0.091866 0 3.876203 0
66
+ C C18 1 0.72047447 0.61502946 0.85107069 1 0 -0.240233 0 3.637636 0 0 -0.261619 0 3.915622 0 0 -0.263722 0 3.933529 0 0 -0.095925 -0.259521 0 3.90398 0
67
+ C C19 1 0.27952433 0.38497046 0.14892919 1 0 -0.240217 0 3.637607 0 0 -0.261603 0 3.915515 0 0 -0.263704 0 3.933415 0 0 -0.095927 -0.259516 0 3.903912 0
68
+ C C20 1 0.73081951 0.77285523 0.80701950 1 0 0.094442 0 3.817083 0 0 0.064735 0 4.082419 0 0 0.068343 0 4.101555 0 0 0.082422 0.062647 0 4.068158 0
69
+ C C21 1 0.26917486 0.22714340 0.19298033 1 0 0.094427 0 3.81695 0 0 0.064801 0 4.082187 0 0 0.06841 0 4.101324 0 0 0.082417 0.062719 0 4.067913 0
70
+ C C22 1 0.74895497 0.77822416 0.67482554 1 0 0.087398 0 3.827474 0 0 0.058192 0 4.092662 0 0 0.069818 0 4.116895 0 0 0.080646 0.055965 0 4.078608 0
71
+ C C23 1 0.25104599 0.22178193 0.32517773 1 0 0.087319 0 3.827611 0 0 0.058082 0 4.092809 0 0 0.069694 0 4.117036 0 0 0.080621 0.055854 0 4.078744 0
72
+ C C24 1 0.74981677 0.62399128 0.62100703 1 0 -0.254096 0 3.666598 0 0 -0.275198 0 3.947599 0 0 -0.276392 0 3.961584 0 0 -0.099108 -0.273355 0 3.936998 0
73
+ C C25 1 0.25018502 0.37600990 0.37899353 1 0 -0.254056 0 3.666715 0 0 -0.275159 0 3.947764 0 0 -0.276361 0 3.96175 0 0 -0.099125 -0.273312 0 3.937153 0
74
+ C C26 1 0.89027263 0.16001310 0.57252694 1 0 0.190839 0 3.696419 0 0 0.140245 0 3.983808 0 0 0.152756 0 3.99312 0 0 0.137918 0.132785 0 3.975154 0
75
+ C C27 1 0.10972702 0.83998192 0.42746832 1 0 0.190984 0 3.696161 0 0 0.1404 0 3.983551 0 0 0.15291 0 3.992867 0 0 0.137957 0.132943 0 3.974908 0
76
+ C C28 1 0.69891737 0.94800756 0.47431487 1 0 0.181633 0 3.608625 0 0 0.104886 0 3.874751 0 0 0.128113 0 3.890109 0 0 0.162672 0.095036 0 3.867822 0
77
+ C C29 1 0.30108080 0.05198743 0.52568483 1 0 0.181718 0 3.608534 0 0 0.104988 0 3.874688 0 0 0.128199 0 3.890037 0 0 0.162725 0.095139 0 3.867755 0
78
+ S S30 1 0.73098012 0.47589808 0.73149261 1 0 0.250864 0 2.676654 0 0 0.262391 0 3.011449 0 0 0.257375 0 3.021851 0 0 0.116658 0.265231 0 3.004808 0
79
+ S S31 1 0.26902183 0.52410434 0.26850798 1 0 0.250819 0 2.67663 0 0 0.262337 0 3.011429 0 0 0.257322 0 3.021831 0 0 0.116636 0.265175 0 3.004789 0
80
+ N N32 1 0.75501534 0.08686064 0.05133800 1 0 -0.375378 0 3.281991 0 0 -0.296521 0 3.59405 0 0 -0.317945 0 3.605839 0 0 -0.364337 -0.281673 0 3.585107 0
81
+ N N33 1 0.24498535 0.91314300 0.94866138 1 0 -0.375432 0 3.281883 0 0 -0.296543 0 3.593902 0 0 -0.31797 0 3.605696 0 0 -0.364382 -0.281692 0 3.584963 0
82
+ N N34 1 0.61865721 0.03603011 0.82849991 1 0 -0.276577 0 2.893581 0 0 -0.275182 0 3.18069 0 0 -0.283421 0 3.192023 0 0 -0.222141 -0.269461 0 3.172828 0
83
+ N N35 1 0.38133432 0.96396849 0.17149929 1 0 -0.276538 0 2.893611 0 0 -0.275165 0 3.180732 0 0 -0.283403 0 3.192066 0 0 -0.222166 -0.269443 0 3.172872 0
84
+ N N36 1 0.72277831 0.91207601 0.88480440 1 0 0.024493 0 3.607747 0 0 0.143307 0 3.782756 0 0 0.132525 0 3.806311 0 0 -0.118363 0.149615 0 3.767824 0
85
+ N N37 1 0.27721732 0.08792141 0.11519571 1 0 0.024474 0 3.607769 0 0 0.143289 0 3.782744 0 0 0.132506 0 3.806299 0 0 -0.118372 0.149604 0 3.767801 0
86
+ N N38 1 0.77144982 0.92369805 0.60680434 1 0 0.021319 0 3.616128 0 0 0.139135 0 3.793245 0 0 0.099963 0 3.858386 0 0 -0.120635 0.146181 0 3.776841 0
87
+ N N39 1 0.22854768 0.07630308 0.39319717 1 0 0.021394 0 3.616072 0 0 0.13917 0 3.79324 0 0 0.100048 0 3.858316 0 0 -0.120567 0.146217 0 3.776833 0
88
+ N N40 1 0.89501388 0.05839613 0.67103767 1 0 -0.270127 0 2.886765 0 0 -0.271193 0 3.172224 0 0 -0.271411 0 3.191381 0 0 -0.218356 -0.265602 0 3.163809 0
89
+ N N41 1 0.10498414 0.94160871 0.32896016 1 0 -0.27016 0 2.886704 0 0 -0.271211 0 3.172178 0 0 -0.271441 0 3.191321 0 0 -0.218362 -0.265621 0 3.163767 0
90
+ N N42 1 0.77190037 0.09699846 0.44988022 1 0 -0.374165 0 3.282885 0 0 -0.296 0 3.596626 0 0 -0.316199 0 3.604091 0 0 -0.36613 -0.281282 0 3.588199 0
91
+ N N43 1 0.22810353 0.90299661 0.55011693 1 0 -0.374308 0 3.282744 0 0 -0.296105 0 3.596475 0 0 -0.316301 0 3.603932 0 0 -0.366153 -0.281395 0 3.588063 0
92
+ N N44 1 0.73970403 0.54443333 0.23401023 1 0 0.684075 0 4.174104 0 0 0.724117 0 4.456881 0 0 0.739976 0 4.481449 0 0 0.086793 0.704716 0 4.451888 0
93
+ N N45 1 0.26029758 0.45556663 0.76599218 1 0 0.683847 0 4.174505 0 0 0.723946 0 4.457233 0 0 0.739822 0 4.481783 0 0 0.086691 0.704551 0 4.452236 0
94
+ O O46 1 0.80624112 0.48638173 0.34956138 1 0 -0.491756 0 1.775421 0 0 -0.472684 0 1.997351 0 0 -0.48522 0 1.994566 0 0 -0.207139 -0.460348 0 2.002994 0
95
+ O O47 1 0.19376162 0.51361578 0.65044031 1 0 -0.491655 0 1.775533 0 0 -0.472581 0 1.9974 0 0 -0.485123 0 1.994607 0 0 -0.20712 -0.460249 0 2.003041 0
96
+ O O48 1 0.70715378 0.45101486 0.12956091 1 0 -0.483667 0 1.797091 0 0 -0.468178 0 2.027662 0 0 -0.480712 0 2.024472 0 0 -0.20405 -0.455801 0 2.033554 0
97
+ O O49 1 0.29284847 0.54899003 0.87044073 1 0 -0.483585 0 1.797213 0 0 -0.468157 0 2.027806 0 0 -0.480699 0 2.024612 0 0 -0.204008 -0.455784 0 2.033699 0
98
+ O O50 1 0.70717011 0.69261864 0.22402392 1 0 -0.47423 0 1.76392 0 0 -0.47221 0 1.986793 0 0 -0.483144 0 1.986659 0 0 -0.193847 -0.460952 0 1.990274 0
99
+ O O51 1 0.29283160 0.30738253 0.77598330 1 0 -0.474172 0 1.764064 0 0 -0.472133 0 1.986911 0 0 -0.483073 0 1.986771 0 0 -0.193791 -0.460877 0 1.990387 0
qmof_database/relaxed_structures/qmof-9ab9d41.cif ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH16C16(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.05269542
5
+ _cell_length_b 8.04306621
6
+ _cell_length_c 9.72468525
7
+ _cell_angle_alpha 67.73126199
8
+ _cell_angle_beta 80.18741188
9
+ _cell_angle_gamma 76.22782125
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH16C16(NO2)2
12
+ _chemical_formula_sum 'Cd1 H16 C16 N2 O4'
13
+ _cell_volume 353.79550232
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 0.50000895 0.00000423 0.99999817 1 0 1.174741 0 1.611079 0 0 0.973092 0 2.061439 0 0 1.03138 0 2.007854 0 0 0.779955 0.932083 0 2.098025 0
49
+ H H1 1 0.21061148 0.68176447 0.98640502 1 0 0.089856 0 0.989271 0 0 0.097207 0 1.052574 0 0 0.100388 0 1.050011 0 0 0.112646 0.09481 0 1.054771 0
50
+ H H2 1 0.78935948 0.31823118 0.01360038 1 0 0.089996 0 0.98922 0 0 0.097293 0 1.052628 0 0 0.100476 0 1.050061 0 0 0.112657 0.094882 0 1.05485 0
51
+ H H3 1 0.24404922 0.47787032 0.83884696 1 0 0.114988 0 0.962489 0 0 0.124398 0 1.021049 0 0 0.1277 0 1.020529 0 0 0.106737 0.12215 0 1.021381 0
52
+ H H4 1 0.75595036 0.52213788 0.16114507 1 0 0.114985 0 0.962433 0 0 0.124386 0 1.021009 0 0 0.127688 0 1.020488 0 0 0.106728 0.122135 0 1.021346 0
53
+ H H5 1 0.54911129 0.53117768 0.60268481 1 0 0.091862 0 0.961079 0 0 0.103228 0 1.026548 0 0 0.105719 0 1.024663 0 0 0.103905 0.101343 0 1.028082 0
54
+ H H6 1 0.45089336 0.46881951 0.39731738 1 0 0.09189 0 0.961049 0 0 0.103285 0 1.026484 0 0 0.105776 0 1.024599 0 0 0.103895 0.101396 0 1.028025 0
55
+ H H7 1 0.78934760 0.95660093 0.69446869 1 0 0.079931 0 0.996833 0 0 0.086577 0 1.066696 0 0 0.089289 0 1.064823 0 0 0.110456 0.084642 0 1.068136 0
56
+ H H8 1 0.21063927 0.04339476 0.30554055 1 0 0.079852 0 0.996663 0 0 0.086532 0 1.066526 0 0 0.089249 0 1.064644 0 0 0.110423 0.084592 0 1.067973 0
57
+ H H9 1 0.84757018 0.95211729 0.43369113 1 0 0.075617 0 0.941639 0 0 0.09595 0 1.001742 0 0 0.09585 0 1.003452 0 0 0.096461 0.096137 0 1.000447 0
58
+ H H10 1 0.15244222 0.04787299 0.56632386 1 0 0.075552 0 0.94166 0 0 0.095899 0 1.001767 0 0 0.095799 0 1.003481 0 0 0.096432 0.096088 0 1.000469 0
59
+ H H11 1 0.09153461 0.75379219 0.50567948 1 0 0.071118 0 0.951602 0 0 0.087277 0 1.022249 0 0 0.087632 0 1.022343 0 0 0.090914 0.087063 0 1.022157 0
60
+ H H12 1 0.90848005 0.24619133 0.49432814 1 0 0.071157 0 0.951561 0 0 0.087307 0 1.022218 0 0 0.087666 0 1.022307 0 0 0.090918 0.087069 0 1.022146 0
61
+ H H13 1 0.60544863 0.77032751 0.34429273 1 0 0.106518 0 0.965134 0 0 0.117327 0 1.035111 0 0 0.120031 0 1.033538 0 0 0.096698 0.115553 0 1.036037 0
62
+ H H14 1 0.39456391 0.22967654 0.65571083 1 0 0.106523 0 0.965013 0 0 0.117334 0 1.034978 0 0 0.120034 0 1.033402 0 0 0.09669 0.11555 0 1.035916 0
63
+ H H15 1 0.87293835 0.58174741 0.40363985 1 0 0.093381 0 0.948033 0 0 0.112724 0 1.007111 0 0 0.11368 0 1.008041 0 0 0.097412 0.111986 0 1.006675 0
64
+ H H16 1 0.12704999 0.41825798 0.59635499 1 0 0.093373 0 0.948125 0 0 0.112698 0 1.007216 0 0 0.11365 0 1.008146 0 0 0.097398 0.11196 0 1.006776 0
65
+ C C17 1 0.35080905 0.69368536 0.88627802 1 0 0.112317 0 3.710037 0 0 0.080004 0 3.961437 0 0 0.08625 0 3.979944 0 0 0.037643 0.075762 0 3.948841 0
66
+ C C18 1 0.64917526 0.30634743 0.11370670 1 0 0.112351 0 3.709516 0 0 0.079978 0 3.96104 0 0 0.086225 0 3.979542 0 0 0.037642 0.075737 0 3.948445 0
67
+ C C19 1 0.36401046 0.58591491 0.80126268 1 0 -0.116766 0 3.740184 0 0 -0.127782 0 3.994338 0 0 -0.134822 0 4.016426 0 0 -0.086936 -0.123145 0 3.979412 0
68
+ C C20 1 0.63598715 0.41408492 0.19874750 1 0 -0.116713 0 3.740189 0 0 -0.12769 0 3.994373 0 0 -0.134731 0 4.016464 0 0 -0.086918 -0.123049 0 3.979441 0
69
+ C C21 1 0.53642998 0.61564233 0.66949942 1 0 -0.067 0 3.711875 0 0 -0.092337 0 3.956698 0 0 -0.090556 0 3.976817 0 0 -0.075024 -0.093295 0 3.943253 0
70
+ C C22 1 0.46355700 0.38436026 0.33050256 1 0 -0.06719 0 3.711596 0 0 -0.092575 0 3.956415 0 0 -0.090793 0 3.976533 0 0 -0.075074 -0.09353 0 3.942971 0
71
+ C C23 1 0.69243159 0.75252761 0.62490563 1 0 0.039146 0 3.730507 0 0 0.067804 0 3.965366 0 0 0.062736 0 3.991474 0 0 -0.008581 0.070781 0 3.948 0
72
+ C C24 1 0.30755089 0.24746409 0.37508873 1 0 0.039046 0 3.730367 0 0 0.067768 0 3.965184 0 0 0.0627 0 3.991297 0 0 -0.008642 0.07074 0 3.947815 0
73
+ C C25 1 0.67205478 0.84931280 0.72067316 1 0 0.063998 0 3.686916 0 0 0.027606 0 3.932718 0 0 0.03349 0 3.951591 0 0 0.037577 0.02383 0 3.920067 0
74
+ C C26 1 0.32797218 0.15067774 0.27932000 1 0 0.064163 0 3.686819 0 0 0.027772 0 3.93248 0 0 0.033656 0 3.951352 0 0 0.037675 0.023998 0 3.919827 0
75
+ C C27 1 0.87548820 0.80187787 0.48126586 1 0 -0.124644 0 3.741903 0 0 -0.175059 0 3.995501 0 0 -0.174197 0 4.009046 0 0 -0.161542 -0.175348 0 3.985976 0
76
+ C C28 1 0.12453066 0.19811946 0.51872793 1 0 -0.124576 0 3.741918 0 0 -0.175019 0 3.995484 0 0 -0.174164 0 4.00902 0 0 -0.161533 -0.175296 0 3.985963 0
77
+ C C29 1 0.82283629 0.73256036 0.36462057 1 0 -0.280038 0 3.684002 0 0 -0.319294 0 3.937347 0 0 -0.325188 0 3.945418 0 0 -0.174113 -0.315009 0 3.931506 0
78
+ C C30 1 0.17716867 0.26744915 0.63537988 1 0 -0.280006 0 3.683752 0 0 -0.319241 0 3.937087 0 0 -0.325108 0 3.945133 0 0 -0.174072 -0.314947 0 3.931237 0
79
+ C C31 1 0.99062041 0.79784346 0.21441528 1 0 0.714371 0 3.837458 0 0 0.662175 0 4.143015 0 0 0.696659 0 4.135362 0 0 0.20875 0.638592 0 4.147669 0
80
+ C C32 1 0.00938348 0.20216335 0.78558094 1 0 0.714305 0 3.837469 0 0 0.662133 0 4.142975 0 0 0.696609 0 4.135324 0 0 0.208775 0.638546 0 4.147628 0
81
+ N N33 1 0.50583131 0.82232041 0.84759540 1 0 -0.326569 0 3.23145 0 0 -0.246438 0 3.493405 0 0 -0.266165 0 3.512582 0 0 -0.323139 -0.232375 0 3.479706 0
82
+ N N34 1 0.49417506 0.17767134 0.15240420 1 0 -0.326638 0 3.231165 0 0 -0.246473 0 3.493142 0 0 -0.266205 0 3.512328 0 0 -0.323129 -0.232399 0 3.479421 0
83
+ O O35 1 0.89098330 0.80400683 0.10033094 1 0 -0.675603 0 2.04502 0 0 -0.610203 0 2.308801 0 0 -0.637697 0 2.295209 0 0 -0.339199 -0.591378 0 2.318093 0
84
+ O O36 1 0.10901454 0.19598622 0.89967307 1 0 -0.675574 0 2.045006 0 0 -0.6102 0 2.308778 0 0 -0.637698 0 2.295193 0 0 -0.339189 -0.591369 0 2.318066 0
85
+ O O37 1 0.22311274 0.83414728 0.21203929 1 0 -0.649855 0 1.997843 0 0 -0.577738 0 2.250545 0 0 -0.606521 0 2.239697 0 0 -0.320636 -0.558161 0 2.257594 0
86
+ O O38 1 0.77688623 0.16586221 0.78796063 1 0 -0.649868 0 1.997895 0 0 -0.577705 0 2.250522 0 0 -0.606487 0 2.239678 0 0 -0.320658 -0.558125 0 2.257569 0
qmof_database/relaxed_structures/qmof-9b6e28a.cif ADDED
@@ -0,0 +1,509 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H48C54O13
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 22.83546893
5
+ _cell_length_b 22.83545344
6
+ _cell_length_c 25.31429270
7
+ _cell_angle_alpha 63.19035188
8
+ _cell_angle_beta 63.19036898
9
+ _cell_angle_gamma 60.00219420
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H48C54O13
12
+ _chemical_formula_sum 'Zn16 H192 C216 O52'
13
+ _cell_volume 9759.27766333
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 0.97548451 0.82149467 0.25566940 1 1.319435 0 0.670861 0.967611 0 2.369974 0
35
+ Zn Zn1 1 0.94732951 0.97552870 0.25562777 1 1.319144 0 0.670886 0.968301 0 2.368632 0
36
+ Zn Zn2 1 0.82145577 0.94738183 0.25563773 1 1.315234 0 0.670829 0.968163 0 2.369485 0
37
+ Zn Zn3 1 0.44738125 0.32145650 0.75563683 1 1.315193 0 0.670818 0.968116 0 2.369558 0
38
+ Zn Zn4 1 0.32149452 0.47548453 0.75566822 1 1.319472 0 0.670863 0.967589 0 2.36996 0
39
+ Zn Zn5 1 0.47552738 0.44732926 0.75562797 1 1.319161 0 0.670873 0.968283 0 2.368556 0
40
+ Zn Zn6 1 0.95364812 0.95368603 0.13894204 1 1.284016 0 0.669035 0.935537 0 2.462457 0
41
+ Zn Zn7 1 0.45368623 0.45364914 0.63894109 1 1.284045 0 0.669079 0.935575 0 2.462482 0
42
+ Zn Zn8 1 0.55261944 0.67854463 0.24436104 1 1.315278 0 0.670816 0.968134 0 2.369498 0
43
+ Zn Zn9 1 0.67850617 0.52451513 0.24433104 1 1.319462 0 0.670844 0.967606 0 2.369926 0
44
+ Zn Zn10 1 0.52447225 0.55267128 0.24437176 1 1.319183 0 0.670876 0.968345 0 2.368601 0
45
+ Zn Zn11 1 0.02451566 0.17850666 0.74433018 1 1.319487 0 0.670855 0.967644 0 2.369867 0
46
+ Zn Zn12 1 0.05267012 0.02447135 0.74437176 1 1.319159 0 0.670884 0.968331 0 2.368549 0
47
+ Zn Zn13 1 0.17854492 0.05261831 0.74436133 1 1.315205 0 0.67084 0.968189 0 2.36941 0
48
+ Zn Zn14 1 0.54631393 0.54635120 0.36105889 1 1.284104 0 0.669072 0.935553 0 2.462487 0
49
+ Zn Zn15 1 0.04634940 0.04631579 0.86105842 1 1.284107 0 0.669035 0.93553 0 2.462434 0
50
+ H H16 1 0.12305720 0.67596598 0.15244259 1 0.070913 0 0.1035 0.112186 0 1.005768 0
51
+ H H17 1 0.11821897 0.86971309 0.00590251 1 0.063447 0 0.105603 0.117077 0 1.013128 0
52
+ H H18 1 0.25789329 0.55859719 0.05656560 1 0.038889 0 0.09191 0.126992 0 1.013071 0
53
+ H H19 1 0.16935265 0.56989448 0.07509321 1 0.031984 0 0.09256 0.128183 0 0.993382 0
54
+ H H20 1 0.19896102 0.56428235 0.13173286 1 0.023653 0 0.092205 0.127398 0 0.996274 0
55
+ H H21 1 0.16270052 0.86940052 0.90007353 1 0.059943 0 0.089262 0.134496 0 1.021065 0
56
+ H H22 1 0.20284582 0.78965928 0.87966122 1 0.029838 0 0.092286 0.13053 0 1.006274 0
57
+ H H23 1 0.25318099 0.81589663 0.89487261 1 0.048789 0 0.092583 0.131529 0 0.98929 0
58
+ H H24 1 0.20218664 0.60296979 0.87020929 1 0.076522 0 0.102842 0.113127 0 1.00674 0
59
+ H H25 1 0.40393721 0.57007750 0.87100327 1 0.095689 0 0.102722 0.112212 0 1.005025 0
60
+ H H26 1 0.09929605 0.66068439 0.00220453 1 0.036815 0 0.089771 0.121502 0 1.020458 0
61
+ H H27 1 0.09803189 0.73920541 0.94123529 1 0.080693 0 0.09173 0.131671 0 1.017451 0
62
+ H H28 1 0.09526884 0.66893760 0.93044217 1 0.02775 0 0.091312 0.128332 0 0.994788 0
63
+ H H29 1 0.36212222 0.60289863 0.99856220 1 0.027743 0 0.092559 0.12738 0 0.9938 0
64
+ H H30 1 0.41035454 0.63486862 0.92122120 1 0.034575 0 0.092879 0.129281 0 0.994503 0
65
+ H H31 1 0.33216019 0.69415618 0.95991760 1 0.065387 0 0.090144 0.123565 0 1.039154 0
66
+ H H32 1 0.04857270 0.12305638 0.15240759 1 0.05745 0 0.103535 0.112071 0 1.004805 0
67
+ H H33 1 0.00610608 0.11821096 0.00592658 1 0.077803 0 0.105476 0.116528 0 1.013471 0
68
+ H H34 1 0.12700932 0.25787912 0.05647426 1 0.041116 0 0.091875 0.127235 0 1.012382 0
69
+ H H35 1 0.18574484 0.16935754 0.07498284 1 0.042556 0 0.093287 0.129148 0 0.995363 0
70
+ H H36 1 0.10513507 0.19894632 0.13164830 1 0.02586 0 0.092299 0.127665 0 0.996096 0
71
+ H H37 1 0.06772666 0.16270073 0.90006722 1 0.053495 0 0.088853 0.13327 0 1.021643 0
72
+ H H38 1 0.12776250 0.20281965 0.87963569 1 0.050892 0 0.092453 0.130536 0 1.006257 0
73
+ H H39 1 0.03598917 0.25316573 0.89490177 1 0.053325 0 0.09251 0.13148 0 0.98979 0
74
+ H H40 1 0.32474553 0.20191877 0.87022431 1 0.08229 0 0.102822 0.113117 0 1.006259 0
75
+ H H41 1 0.15522104 0.40375545 0.87088133 1 0.094504 0 0.102677 0.112189 0 1.005654 0
76
+ H H42 1 0.23777595 0.09920498 0.00222030 1 0.013651 0 0.08949 0.12109 0 1.020345 0
77
+ H H43 1 0.22149151 0.09789731 0.94126394 1 0.043265 0 0.09128 0.130828 0 1.015758 0
78
+ H H44 1 0.30533212 0.09509861 0.93047158 1 0.042427 0 0.09176 0.128546 0 0.997398 0
79
+ H H45 1 0.03662252 0.36206040 0.99846527 1 0.020565 0 0.092464 0.127247 0 0.993039 0
80
+ H H46 1 0.03369316 0.41030292 0.92114879 1 0.031796 0 0.092755 0.129421 0 0.994116 0
81
+ H H47 1 0.01383040 0.33214604 0.95989137 1 0.028785 0 0.090473 0.124082 0 1.038855 0
82
+ H H48 1 0.67595643 0.04854143 0.15241310 1 0.101289 0 0.103587 0.112501 0 1.005332 0
83
+ H H49 1 0.86975717 0.00618930 0.00591854 1 0.080314 0 0.105463 0.116612 0 1.013588 0
84
+ H H50 1 0.55863363 0.12697904 0.05648170 1 0.041509 0 0.091955 0.127199 0 1.012757 0
85
+ H H51 1 0.56988085 0.18572001 0.07501913 1 0.039355 0 0.093114 0.128894 0 0.995486 0
86
+ H H52 1 0.56427591 0.10507944 0.13165788 1 0.055467 0 0.092402 0.127705 0 0.996362 0
87
+ H H53 1 0.86948567 0.06782762 0.90003772 1 0.034835 0 0.089401 0.134272 0 1.022461 0
88
+ H H54 1 0.78974286 0.12782407 0.87961251 1 0.040729 0 0.092546 0.130607 0 1.006366 0
89
+ H H55 1 0.81592270 0.03602952 0.89494788 1 0.036432 0 0.09289 0.131598 0 0.990652 0
90
+ H H56 1 0.60307414 0.32470555 0.87018947 1 0.069442 0 0.102811 0.113242 0 1.006639 0
91
+ H H57 1 0.57010728 0.15510180 0.87098500 1 0.086009 0 0.102589 0.11212 0 1.00534 0
92
+ H H58 1 0.66073438 0.23782916 0.00220417 1 0.011455 0 0.089786 0.121375 0 1.020329 0
93
+ H H59 1 0.73928455 0.22155561 0.94125591 1 0.027114 0 0.09169 0.13144 0 1.017262 0
94
+ H H60 1 0.66901788 0.30538602 0.93045319 1 0.034815 0 0.091786 0.128706 0 0.996869 0
95
+ H H61 1 0.60291079 0.03653142 0.99856666 1 0.048949 0 0.092427 0.12684 0 0.993531 0
96
+ H H62 1 0.63487844 0.03361053 0.92125189 1 0.03073 0 0.092444 0.128398 0 0.992679 0
97
+ H H63 1 0.69417747 0.01381164 0.95994319 1 0.037695 0 0.090246 0.123028 0 1.038904 0
98
+ H H64 1 0.54854019 0.17595533 0.65241289 1 0.101303 0 0.1036 0.112528 0 1.005277 0
99
+ H H65 1 0.50618887 0.36975656 0.50591900 1 0.080317 0 0.105445 0.116603 0 1.013622 0
100
+ H H66 1 0.62697827 0.05863221 0.55648182 1 0.041196 0 0.091959 0.12718 0 1.012697 0
101
+ H H67 1 0.68571861 0.06988006 0.57502005 1 0.039268 0 0.093132 0.128917 0 0.995441 0
102
+ H H68 1 0.60507791 0.06427562 0.63165786 1 0.055448 0 0.092404 0.127715 0 0.996398 0
103
+ H H69 1 0.56782553 0.36948603 0.40003841 1 0.034816 0 0.089389 0.134289 0 1.022418 0
104
+ H H70 1 0.62782285 0.28974294 0.37961256 1 0.040787 0 0.092547 0.130653 0 1.006289 0
105
+ H H71 1 0.53602846 0.31592343 0.39494721 1 0.036384 0 0.092929 0.131665 0 0.990655 0
106
+ H H72 1 0.82470668 0.10307353 0.37018884 1 0.069435 0 0.102804 0.113259 0 1.006606 0
107
+ H H73 1 0.65510276 0.07010604 0.37098470 1 0.086308 0 0.102591 0.112117 0 1.005393 0
108
+ H H74 1 0.73783032 0.16073372 0.50220280 1 0.011295 0 0.089812 0.121396 0 1.02033 0
109
+ H H75 1 0.72155674 0.23928461 0.44125461 1 0.026976 0 0.091713 0.13148 0 1.017261 0
110
+ H H76 1 0.80538690 0.16901807 0.43045155 1 0.034802 0 0.091775 0.128694 0 0.996877 0
111
+ H H77 1 0.53653122 0.10291057 0.49856602 1 0.048939 0 0.092427 0.126845 0 0.993541 0
112
+ H H78 1 0.53360944 0.13487927 0.42125158 1 0.030676 0 0.092486 0.128459 0 0.992702 0
113
+ H H79 1 0.51381197 0.19417647 0.45994345 1 0.037698 0 0.090237 0.123028 0 1.038962 0
114
+ H H80 1 0.17596635 0.62305827 0.65244242 1 0.07093 0 0.103492 0.112218 0 1.005781 0
115
+ H H81 1 0.36971389 0.61821704 0.50590220 1 0.063448 0 0.10557 0.11701 0 1.013126 0
116
+ H H82 1 0.05859724 0.75789434 0.55656518 1 0.038865 0 0.091924 0.127001 0 1.013008 0
117
+ H H83 1 0.06989363 0.66935460 0.57509357 1 0.032026 0 0.092547 0.128155 0 0.993429 0
118
+ H H84 1 0.06428260 0.69896280 0.63173205 1 0.023665 0 0.092207 0.127406 0 0.996253 0
119
+ H H85 1 0.36940258 0.66269943 0.40007271 1 0.06013 0 0.089233 0.134477 0 1.021089 0
120
+ H H86 1 0.28966147 0.70284443 0.37966008 1 0.029975 0 0.092258 0.130472 0 1.006247 0
121
+ H H87 1 0.31589763 0.75317996 0.39487260 1 0.048817 0 0.092577 0.131505 0 0.989314 0
122
+ H H88 1 0.10296891 0.70218777 0.37020955 1 0.07653 0 0.102825 0.113113 0 1.006773 0
123
+ H H89 1 0.07007665 0.90393820 0.37100359 1 0.095669 0 0.102716 0.11219 0 1.005028 0
124
+ H H90 1 0.16068416 0.59929665 0.50220440 1 0.036835 0 0.08977 0.121536 0 1.020432 0
125
+ H H91 1 0.23920464 0.59803214 0.44123508 1 0.080707 0 0.091728 0.131696 0 1.017452 0
126
+ H H92 1 0.16893717 0.59526895 0.43044228 1 0.027849 0 0.09132 0.128381 0 0.994761 0
127
+ H H93 1 0.10289818 0.86212239 0.49856150 1 0.027752 0 0.092572 0.127396 0 0.993771 0
128
+ H H94 1 0.13486795 0.91035522 0.42122079 1 0.03456 0 0.09288 0.129282 0 0.994554 0
129
+ H H95 1 0.19415675 0.83216051 0.45991682 1 0.065402 0 0.090148 0.123556 0 1.039072 0
130
+ H H96 1 0.62305620 0.54857345 0.65240745 1 0.057452 0 0.103527 0.112044 0 1.004851 0
131
+ H H97 1 0.61821243 0.50610617 0.50592564 1 0.077806 0 0.105488 0.116546 0 1.013463 0
132
+ H H98 1 0.75787844 0.62701068 0.55647486 1 0.041093 0 0.091869 0.127233 0 1.012401 0
133
+ H H99 1 0.66935730 0.68574531 0.57498244 1 0.042542 0 0.093269 0.129133 0 0.995373 0
134
+ H H100 1 0.69894558 0.60513616 0.63164864 1 0.02585 0 0.092303 0.12766 0 0.996089 0
135
+ H H101 1 0.66270124 0.56772681 0.40006739 1 0.053507 0 0.088862 0.13327 0 1.021618 0
136
+ H H102 1 0.70282044 0.62776266 0.37963574 1 0.050883 0 0.092452 0.130516 0 1.006309 0
137
+ H H103 1 0.75316742 0.53598908 0.39490116 1 0.05352 0 0.092545 0.131542 0 0.989714 0
138
+ H H104 1 0.70191994 0.82474495 0.37022452 1 0.082279 0 0.102818 0.113107 0 1.00634 0
139
+ H H105 1 0.90375572 0.65522124 0.37088118 1 0.094489 0 0.102687 0.11218 0 1.005633 0
140
+ H H106 1 0.59920537 0.73777555 0.50222079 1 0.013642 0 0.089481 0.121084 0 1.020338 0
141
+ H H107 1 0.59789861 0.72149113 0.44126441 1 0.042878 0 0.091302 0.130852 0 1.015803 0
142
+ H H108 1 0.59509922 0.80533142 0.43047247 1 0.042453 0 0.091777 0.128563 0 0.997431 0
143
+ H H109 1 0.86206073 0.53662187 0.49846505 1 0.020573 0 0.092472 0.127264 0 0.993021 0
144
+ H H110 1 0.91030344 0.53369174 0.42114881 1 0.031804 0 0.092754 0.129403 0 0.994132 0
145
+ H H111 1 0.83214551 0.51383010 0.45989215 1 0.028783 0 0.090463 0.124058 0 1.038935 0
146
+ H H112 1 0.45145839 0.82404462 0.34758672 1 0.101294 0 0.103601 0.112501 0 1.005324 0
147
+ H H113 1 0.49381024 0.63024369 0.49408107 1 0.08034 0 0.105445 0.116615 0 1.013602 0
148
+ H H114 1 0.37302137 0.94136735 0.44351870 1 0.041435 0 0.091959 0.127192 0 1.012721 0
149
+ H H115 1 0.31427997 0.93012088 0.42498074 1 0.039272 0 0.093089 0.128833 0 0.99555 0
150
+ H H116 1 0.39492067 0.93572580 0.36834233 1 0.05543 0 0.092404 0.127705 0 0.996335 0
151
+ H H117 1 0.43217357 0.63051520 0.59996165 1 0.034829 0 0.089419 0.134299 0 1.022475 0
152
+ H H118 1 0.37217679 0.71025712 0.62038776 1 0.040768 0 0.09256 0.130643 0 1.006331 0
153
+ H H119 1 0.46397171 0.68407643 0.60505219 1 0.036407 0 0.092901 0.131625 0 0.990673 0
154
+ H H120 1 0.17529348 0.89692681 0.62981115 1 0.069547 0 0.102809 0.113255 0 1.006594 0
155
+ H H121 1 0.34489741 0.92989381 0.62901549 1 0.086306 0 0.102584 0.112111 0 1.005407 0
156
+ H H122 1 0.26216932 0.83926731 0.49779593 1 0.011586 0 0.089781 0.121382 0 1.020302 0
157
+ H H123 1 0.27844343 0.76071671 0.55874458 1 0.027175 0 0.091676 0.131436 0 1.017288 0
158
+ H H124 1 0.19461326 0.83098375 0.56954705 1 0.034793 0 0.091762 0.128688 0 0.996871 0
159
+ H H125 1 0.46346895 0.89708928 0.50143416 1 0.048942 0 0.092432 0.126858 0 0.993532 0
160
+ H H126 1 0.46639019 0.86512078 0.57874874 1 0.030672 0 0.092474 0.128457 0 0.992695 0
161
+ H H127 1 0.48618819 0.80582338 0.54005634 1 0.037693 0 0.090249 0.123032 0 1.038905 0
162
+ H H128 1 0.82403170 0.37694335 0.34755909 1 0.070977 0 0.103529 0.112279 0 1.00574 0
163
+ H H129 1 0.63028574 0.38178154 0.49409951 1 0.063403 0 0.105577 0.117029 0 1.013108 0
164
+ H H130 1 0.94140240 0.24210669 0.44343474 1 0.038916 0 0.091921 0.127017 0 1.013094 0
165
+ H H131 1 0.93010389 0.33064771 0.42490708 1 0.032006 0 0.092556 0.128163 0 0.993418 0
166
+ H H132 1 0.93571598 0.30103863 0.36826814 1 0.02368 0 0.092204 0.127389 0 0.99623 0
167
+ H H133 1 0.63059811 0.33729925 0.59992774 1 0.059885 0 0.089228 0.134439 0 1.021046 0
168
+ H H134 1 0.71033869 0.29715493 0.62034070 1 0.029986 0 0.092266 0.130458 0 1.006245 0
169
+ H H135 1 0.68410201 0.24681911 0.60512891 1 0.048844 0 0.092567 0.131489 0 0.989276 0
170
+ H H136 1 0.89703125 0.29781208 0.62979063 1 0.076528 0 0.102884 0.113175 0 1.006779 0
171
+ H H137 1 0.92992404 0.09606194 0.62899587 1 0.095674 0 0.102726 0.1122 0 1.005013 0
172
+ H H138 1 0.83931653 0.40070350 0.49779545 1 0.036845 0 0.089765 0.121514 0 1.020435 0
173
+ H H139 1 0.76079605 0.40196752 0.55876497 1 0.080742 0 0.091743 0.131726 0 1.017431 0
174
+ H H140 1 0.83106352 0.40473071 0.56955777 1 0.027851 0 0.091308 0.128383 0 0.994731 0
175
+ H H141 1 0.89710146 0.13787766 0.50143803 1 0.027738 0 0.092564 0.127403 0 0.993809 0
176
+ H H142 1 0.86513222 0.08964512 0.57877881 1 0.034571 0 0.092878 0.129305 0 0.994567 0
177
+ H H143 1 0.80584342 0.16783935 0.54008297 1 0.06539 0 0.090172 0.123858 0 1.038886 0
178
+ H H144 1 0.37694396 0.45142641 0.34759234 1 0.057455 0 0.103543 0.112101 0 1.004794 0
179
+ H H145 1 0.38178826 0.49389398 0.49407381 1 0.077831 0 0.105487 0.116545 0 1.013456 0
180
+ H H146 1 0.24212119 0.37299035 0.44352466 1 0.041097 0 0.091901 0.127278 0 1.012323 0
181
+ H H147 1 0.33064233 0.31425425 0.42501808 1 0.042535 0 0.093294 0.129151 0 0.995327 0
182
+ H H148 1 0.30105564 0.39486281 0.36835147 1 0.025849 0 0.092296 0.127671 0 0.996088 0
183
+ H H149 1 0.33729945 0.43227334 0.59993207 1 0.05355 0 0.088843 0.133236 0 1.021651 0
184
+ H H150 1 0.29717972 0.37223719 0.62036326 1 0.05092 0 0.092472 0.130545 0 1.006287 0
185
+ H H151 1 0.24683221 0.46401195 0.60509836 1 0.053522 0 0.092528 0.131501 0 0.989722 0
186
+ H H152 1 0.29808128 0.17525550 0.62977657 1 0.082296 0 0.102862 0.113137 0 1.006293 0
187
+ H H153 1 0.09624497 0.34477842 0.62911926 1 0.094524 0 0.102669 0.112195 0 1.005632 0
188
+ H H154 1 0.40079480 0.26222577 0.49778037 1 0.013679 0 0.089486 0.121087 0 1.020373 0
189
+ H H155 1 0.40210208 0.27851049 0.55873603 1 0.043276 0 0.09136 0.130947 0 1.015803 0
190
+ H H156 1 0.40490095 0.19466942 0.56952889 1 0.042393 0 0.091777 0.128557 0 0.997375 0
191
+ H H157 1 0.13793891 0.46337965 0.50153546 1 0.020612 0 0.092458 0.127235 0 0.993032 0
192
+ H H158 1 0.08969620 0.46630783 0.57885210 1 0.031745 0 0.092748 0.129385 0 0.994127 0
193
+ H H159 1 0.16785307 0.48617035 0.54011002 1 0.028745 0 0.09048 0.124105 0 1.038931 0
194
+ H H160 1 0.87694243 0.32403260 0.84755833 1 0.070964 0 0.103516 0.112245 0 1.005719 0
195
+ H H161 1 0.88178173 0.13028509 0.99409814 1 0.063425 0 0.105573 0.117022 0 1.013128 0
196
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qmof_database/relaxed_structures/qmof-a0ed1a6.cif ADDED
@@ -0,0 +1,93 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH12C10(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.25325217
5
+ _cell_length_b 8.12942118
6
+ _cell_length_c 8.12941364
7
+ _cell_angle_alpha 75.91299106
8
+ _cell_angle_beta 89.03634923
9
+ _cell_angle_gamma 89.03633477
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH12C10(NO3)2
12
+ _chemical_formula_sum 'Mn2 H24 C20 N4 O12'
13
+ _cell_volume 528.91306404
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_cm5_charge
28
+ _atom_site_pbe_ddec_charge
29
+ _atom_site_pbe_ddec_spin_density
30
+ _atom_site_pbe_ddec_sum_bond_order
31
+ _atom_site_pbe_magmom
32
+ Mn Mn0 1 0.25000077 0.15065172 0.84934919 1 0.602032 1.074753 4.679173 2.259521 4.505
33
+ Mn Mn1 1 0.75000019 0.84934735 0.15065243 1 0.602042 1.074753 4.679156 2.25953 4.505
34
+ H H2 1 0.93725326 0.98392705 0.78989022 1 0.313618 0.278608 -0.000135 0.999212 0.0
35
+ H H3 1 0.56274725 0.21011130 0.01607423 1 0.313615 0.278587 -0.000135 0.999224 0.0
36
+ H H4 1 0.06274648 0.01607328 0.21010987 1 0.313628 0.278616 -0.000135 0.999175 0.0
37
+ H H5 1 0.43725248 0.78989030 0.98392676 1 0.313623 0.278602 -0.000135 0.99921 0.0
38
+ H H6 1 0.88088060 0.41503914 0.41024375 1 0.109868 0.134491 -0.000262 0.992686 0.0
39
+ H H7 1 0.61912010 0.58975508 0.58496139 1 0.109879 0.134491 -0.000262 0.992724 0.0
40
+ H H8 1 0.11912037 0.58495991 0.58975664 1 0.10988 0.134497 -0.000262 0.992683 0.0
41
+ H H9 1 0.38087965 0.41024398 0.41503902 1 0.109878 0.134496 -0.000262 0.992707 0.0
42
+ H H10 1 0.91406527 0.23652156 0.32481159 1 0.104202 0.121631 -4.9e-05 1.011905 0.0
43
+ H H11 1 0.58593382 0.67518727 0.76347847 1 0.104205 0.121637 -4.9e-05 1.011914 0.0
44
+ H H12 1 0.08593328 0.76347748 0.67518638 1 0.104216 0.121659 -4.9e-05 1.011889 0.0
45
+ H H13 1 0.41406592 0.32481305 0.23652162 1 0.104209 0.121642 -4.9e-05 1.011913 0.0
46
+ H H14 1 0.63060996 0.19080026 0.38083302 1 0.098039 0.105198 -0.000175 1.012854 0.0
47
+ H H15 1 0.86938968 0.61916582 0.80920130 1 0.098037 0.105186 -0.000175 1.012864 0.0
48
+ H H16 1 0.36938979 0.80920007 0.61916707 1 0.09804 0.1052 -0.000175 1.012842 0.0
49
+ H H17 1 0.13060887 0.38083324 0.19079912 1 0.09806 0.105218 -0.000175 1.012839 0.0
50
+ H H18 1 0.62872563 0.30296498 0.54209890 1 0.09611 0.093491 -0.00014 1.021268 0.0
51
+ H H19 1 0.87127559 0.45790109 0.69703738 1 0.096082 0.093429 -0.00014 1.021278 0.0
52
+ H H20 1 0.37127655 0.69703406 0.45790025 1 0.096106 0.093503 -0.00014 1.021247 0.0
53
+ H H21 1 0.12872415 0.54209926 0.30296516 1 0.096071 0.093415 -0.00014 1.021287 0.0
54
+ H H22 1 0.72295078 0.93752131 0.56279098 1 0.119592 0.095786 5e-06 0.971556 0.001
55
+ H H23 1 0.77704847 0.43720695 0.06248240 1 0.119592 0.095753 5e-06 0.971571 0.001
56
+ H H24 1 0.27704776 0.06247899 0.43720666 1 0.119599 0.095786 5e-06 0.971588 0.001
57
+ H H25 1 0.22295127 0.56279340 0.93752014 1 0.119599 0.095778 5e-06 0.971567 0.001
58
+ C C26 1 0.97255681 0.18715159 0.58515426 1 0.249039 0.533765 0.006656 4.064633 0.006
59
+ C C27 1 0.52744499 0.41484480 0.81284831 1 0.248994 0.533734 0.006657 4.064729 0.006
60
+ C C28 1 0.02744418 0.81284617 0.41484399 1 0.249002 0.53373 0.006657 4.064759 0.006
61
+ C C29 1 0.47255475 0.58515553 0.18715301 1 0.249002 0.53372 0.006657 4.064715 0.006
62
+ C C30 1 0.86962967 0.27680653 0.43723769 1 -0.15874 -0.296045 0.001896 3.899235 0.002
63
+ C C31 1 0.63037154 0.56276124 0.72319351 1 -0.158781 -0.296101 0.001896 3.899215 0.002
64
+ C C32 1 0.13037130 0.72319250 0.56276024 1 -0.158778 -0.296097 0.001896 3.899259 0.002
65
+ C C33 1 0.36962820 0.43723908 0.27680658 1 -0.158785 -0.296108 0.001896 3.899257 0.002
66
+ C C34 1 0.69823874 0.21271290 0.48753582 1 -0.159003 -0.1686 0.000902 3.881886 0.001
67
+ C C35 1 0.80176118 0.51246272 0.78729010 1 -0.158923 -0.168466 0.000902 3.881722 0.001
68
+ C C36 1 0.30176101 0.78728742 0.51246304 1 -0.158983 -0.168571 0.000902 3.881874 0.001
69
+ C C37 1 0.19823856 0.48753762 0.21271122 1 -0.158951 -0.168513 0.000902 3.881755 0.001
70
+ C C38 1 0.72341260 0.04584802 0.62298245 1 0.015442 0.018945 0.002004 3.820323 0.001
71
+ C C39 1 0.77658799 0.37701653 0.95415437 1 0.015452 0.018985 0.002004 3.820287 0.001
72
+ C C40 1 0.27658836 0.95415229 0.37701639 1 0.015422 0.01884 0.002004 3.820473 0.001
73
+ C C41 1 0.22341175 0.62298380 0.04584695 1 0.015444 0.018906 0.002004 3.820356 0.001
74
+ C C42 1 0.59301138 0.00612999 0.76191391 1 0.226699 0.585854 0.020699 4.15849 0.02
75
+ C C43 1 0.90698909 0.23808595 0.99386948 1 0.226711 0.585891 0.020699 4.158494 0.02
76
+ C C44 1 0.40698958 0.99387033 0.23808616 1 0.226703 0.5859 0.020699 4.158544 0.02
77
+ C C45 1 0.09301065 0.76191438 0.00613060 1 0.226709 0.585909 0.0207 4.158467 0.02
78
+ N N46 1 0.88520077 0.06384045 0.68591980 1 -0.408686 -0.361224 0.0046 3.499371 0.005
79
+ N N47 1 0.61479926 0.31407973 0.93616107 1 -0.408689 -0.361189 0.0046 3.499358 0.005
80
+ N N48 1 0.11480020 0.93615859 0.31407937 1 -0.408639 -0.361114 0.004601 3.499264 0.005
81
+ N N49 1 0.38519926 0.68592062 0.06384148 1 -0.408658 -0.361129 0.0046 3.499314 0.005
82
+ O O50 1 0.45084069 0.05968574 0.72046813 1 -0.303283 -0.561732 0.043118 2.329782 0.027
83
+ O O51 1 0.04915934 0.27953069 0.94031618 1 -0.303294 -0.561749 0.043116 2.329812 0.027
84
+ O O52 1 0.54915905 0.94031458 0.27953195 1 -0.303286 -0.56174 0.043117 2.329877 0.027
85
+ O O53 1 0.95084040 0.72046964 0.05968390 1 -0.303288 -0.561732 0.043117 2.329775 0.027
86
+ O O54 1 0.63168407 0.91106331 0.90545503 1 -0.313432 -0.600333 0.044052 2.387362 0.027
87
+ O O55 1 0.86831634 0.09454391 0.08893664 1 -0.313437 -0.600371 0.044054 2.38739 0.027
88
+ O O56 1 0.36831688 0.08893701 0.09454504 1 -0.313437 -0.600351 0.044052 2.387364 0.027
89
+ O O57 1 0.13168340 0.90545642 0.91106345 1 -0.313448 -0.600374 0.044053 2.387374 0.027
90
+ O O58 1 0.11754715 0.22054764 0.60866280 1 -0.290488 -0.517194 0.037243 2.265772 0.024
91
+ O O59 1 0.38245462 0.39133529 0.77945036 1 -0.290468 -0.517215 0.037244 2.265784 0.024
92
+ O O60 1 0.88245384 0.77945012 0.39133546 1 -0.290487 -0.51723 0.037245 2.265815 0.024
93
+ O O61 1 0.61754635 0.60866375 0.22054881 1 -0.29048 -0.517207 0.037243 2.265785 0.024
qmof_database/relaxed_structures/qmof-a208830.cif ADDED
@@ -0,0 +1,217 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H14C14(N2O3)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.81517158
5
+ _cell_length_b 14.33862221
6
+ _cell_length_c 17.84887442
7
+ _cell_angle_alpha 89.99934986
8
+ _cell_angle_beta 89.99994605
9
+ _cell_angle_gamma 111.11798527
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H14C14(N2O3)3
12
+ _chemical_formula_sum 'Zn12 H56 C56 N24 O36'
13
+ _cell_volume 2820.75700422
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 0.93175294 0.11357534 0.16619007 1 1.253249 0 0.68501 0.800955 0 2.4459 0
35
+ Zn Zn1 1 0.85212493 0.86503148 0.14482511 1 1.298974 0 0.66586 0.878945 0 2.408231 0
36
+ Zn Zn2 1 0.88110897 0.39683745 0.40733622 1 1.292908 0 0.700085 0.822015 0 2.369336 0
37
+ Zn Zn3 1 0.56825493 0.38642453 0.66618966 1 1.253431 0 0.685007 0.800953 0 2.445808 0
38
+ Zn Zn4 1 0.64787025 0.63497135 0.64482470 1 1.299043 0 0.665926 0.879001 0 2.408191 0
39
+ Zn Zn5 1 0.61888683 0.10315686 0.90734115 1 1.293073 0 0.700155 0.822145 0 2.369275 0
40
+ Zn Zn6 1 0.06824777 0.88642207 0.83381045 1 1.253399 0 0.685004 0.801023 0 2.445739 0
41
+ Zn Zn7 1 0.14787493 0.13496593 0.85517596 1 1.299021 0 0.665849 0.878965 0 2.408208 0
42
+ Zn Zn8 1 0.11888041 0.60315920 0.59266205 1 1.292964 0 0.700128 0.822138 0 2.369161 0
43
+ Zn Zn9 1 0.43174486 0.61357662 0.33381029 1 1.253448 0 0.685002 0.800949 0 2.445789 0
44
+ Zn Zn10 1 0.35212296 0.36502830 0.35517806 1 1.299071 0 0.665885 0.878963 0 2.408224 0
45
+ Zn Zn11 1 0.38111668 0.89684504 0.09265936 1 1.293128 0 0.70015 0.822155 0 2.369227 0
46
+ H H12 1 0.95920715 0.98387143 0.23723373 1 0.586629 0 0.28219 0.373091 0 0.945583 0
47
+ H H13 1 0.80152077 0.25514983 0.24620852 1 0.131816 0 0.126314 0.083634 0 1.025206 0
48
+ H H14 1 0.01772299 0.58057384 0.41813858 1 0.4682 0 0.298379 0.262683 0 0.959951 0
49
+ H H15 1 0.82784862 0.59258213 0.44922482 1 0.139868 0 0.113249 0.106867 0 1.034033 0
50
+ H H16 1 0.77946012 0.56390776 0.35429181 1 0.083905 0 0.107764 0.095027 0 0.997545 0
51
+ H H17 1 0.15099326 0.12764474 0.03818666 1 0.117177 0 0.131989 0.096353 0 1.008568 0
52
+ H H18 1 0.91638213 0.51604861 0.26737334 1 0.062443 0 0.111885 0.095168 0 0.962733 0
53
+ H H19 1 0.06378740 0.52885975 0.30009550 1 0.107812 0 0.119759 0.113138 0 0.967179 0
54
+ H H20 1 0.84494026 0.74643589 0.37489955 1 0.091508 0 0.12466 0.112335 0 0.951368 0
55
+ H H21 1 0.99103032 0.75073936 0.40642808 1 0.092319 0 0.121856 0.105495 0 0.942705 0
56
+ H H22 1 0.12478451 0.70895781 0.31195816 1 0.088905 0 0.118659 0.10087 0 0.975048 0
57
+ H H23 1 0.06856330 0.67580014 0.21927181 1 0.08371 0 0.124285 0.11383 0 0.9473 0
58
+ H H24 1 0.99989128 0.79406913 0.27137847 1 0.521666 0 0.315437 0.289439 0 0.946003 0
59
+ H H25 1 0.87935070 0.69579850 0.25617071 1 0.505599 0 0.315268 0.282728 0 0.919364 0
60
+ H H26 1 0.54079803 0.51612164 0.73723446 1 0.586659 0 0.282236 0.373154 0 0.945502 0
61
+ H H27 1 0.69848080 0.24483972 0.74621211 1 0.131826 0 0.126321 0.083699 0 1.025102 0
62
+ H H28 1 0.48226916 0.91941820 0.91813481 1 0.4682 0 0.298335 0.262579 0 0.960058 0
63
+ H H29 1 0.67215106 0.90742232 0.94922472 1 0.139619 0 0.113226 0.106882 0 1.033923 0
64
+ H H30 1 0.72053890 0.93609679 0.85428974 1 0.083884 0 0.107775 0.095048 0 0.997439 0
65
+ H H31 1 0.34900617 0.37234809 0.53818508 1 0.117277 0 0.132064 0.096423 0 1.008537 0
66
+ H H32 1 0.58362553 0.98395217 0.76737204 1 0.062322 0 0.11185 0.095087 0 0.962726 0
67
+ H H33 1 0.43621718 0.97114101 0.80009017 1 0.10798 0 0.119747 0.113136 0 0.967269 0
68
+ H H34 1 0.65506164 0.75356757 0.87489861 1 0.091477 0 0.124687 0.112374 0 0.951412 0
69
+ H H35 1 0.50897085 0.74926058 0.90642839 1 0.092338 0 0.121874 0.105557 0 0.942663 0
70
+ H H36 1 0.37521743 0.79104275 0.81195506 1 0.089014 0 0.118657 0.10086 0 0.974986 0
71
+ H H37 1 0.43144186 0.82419974 0.71926726 1 0.083637 0 0.124269 0.113785 0 0.947265 0
72
+ H H38 1 0.50011106 0.70593308 0.77137862 1 0.521694 0 0.315472 0.289503 0 0.94594 0
73
+ H H39 1 0.62065185 0.80420022 0.75617102 1 0.505581 0 0.31529 0.282724 0 0.91939 0
74
+ H H40 1 0.04079629 0.01612449 0.76276510 1 0.586617 0 0.282221 0.373165 0 0.945484 0
75
+ H H41 1 0.19846743 0.74483636 0.75379536 1 0.131898 0 0.126304 0.083686 0 1.025028 0
76
+ H H42 1 0.98226592 0.41941983 0.58186305 1 0.468163 0 0.29835 0.2626 0 0.959982 0
77
+ H H43 1 0.17214440 0.40741901 0.55077121 1 0.139759 0 0.113298 0.106907 0 1.033931 0
78
+ H H44 1 0.22053760 0.43609638 0.64570478 1 0.084984 0 0.107778 0.095066 0 0.99745 0
79
+ H H45 1 0.84900744 0.87235267 0.96181441 1 0.117234 0 0.132029 0.096381 0 1.008514 0
80
+ H H46 1 0.08362613 0.48395255 0.73262717 1 0.06236 0 0.111873 0.09507 0 0.962667 0
81
+ H H47 1 0.93621565 0.47113916 0.69991117 1 0.108006 0 0.119717 0.113048 0 0.967195 0
82
+ H H48 1 0.15506305 0.25356751 0.62509872 1 0.0915 0 0.124642 0.112295 0 0.951399 0
83
+ H H49 1 0.00896935 0.24925955 0.59357355 1 0.092322 0 0.121823 0.105433 0 0.942744 0
84
+ H H50 1 0.87521672 0.29103885 0.68804796 1 0.088762 0 0.118654 0.100872 0 0.974961 0
85
+ H H51 1 0.93144633 0.32420027 0.78073262 1 0.083592 0 0.124254 0.113771 0 0.947326 0
86
+ H H52 1 0.00011463 0.20593053 0.72862092 1 0.521668 0 0.315466 0.289499 0 0.945923 0
87
+ H H53 1 0.12065744 0.30420041 0.74382812 1 0.505369 0 0.315314 0.282901 0 0.919223 0
88
+ H H54 1 0.45920671 0.48387727 0.26276886 1 0.586694 0 0.282225 0.373164 0 0.945486 0
89
+ H H55 1 0.30151952 0.75516068 0.25378560 1 0.131861 0 0.126305 0.083623 0 1.025202 0
90
+ H H56 1 0.51773246 0.08058519 0.08186122 1 0.468122 0 0.298342 0.262679 0 0.959956 0
91
+ H H57 1 0.32784906 0.09257958 0.05077523 1 0.139903 0 0.113227 0.106845 0 1.034004 0
92
+ H H58 1 0.27946526 0.06390661 0.14570909 1 0.083891 0 0.107765 0.095054 0 0.99742 0
93
+ H H59 1 0.65098972 0.62765380 0.46181431 1 0.11702 0 0.132055 0.096426 0 1.008496 0
94
+ H H60 1 0.41638436 0.01605272 0.23262679 1 0.062504 0 0.111884 0.095127 0 0.962633 0
95
+ H H61 1 0.56379199 0.02886613 0.19990474 1 0.107927 0 0.119676 0.113056 0 0.967168 0
96
+ H H62 1 0.34493425 0.24643433 0.12509966 1 0.091437 0 0.124622 0.112298 0 0.951415 0
97
+ H H63 1 0.49102908 0.25074282 0.09356764 1 0.092261 0 0.12183 0.105528 0 0.942657 0
98
+ H H64 1 0.62478328 0.20896438 0.18803705 1 0.089105 0 0.118652 0.100824 0 0.975208 0
99
+ H H65 1 0.56856660 0.17580964 0.28072541 1 0.083743 0 0.124323 0.113868 0 0.947286 0
100
+ H H66 1 0.49988750 0.29407106 0.22861797 1 0.521121 0 0.315462 0.289494 0 0.946057 0
101
+ H H67 1 0.37935049 0.19580093 0.24382501 1 0.505564 0 0.315222 0.282648 0 0.919581 0
102
+ C C68 1 0.06709895 0.25097721 0.28471371 1 0.392399 0 0.0693 -0.011689 0 3.955078 0
103
+ C C69 1 0.88944000 0.26390506 0.26942952 1 1.009722 0 0.137099 0.183088 0 3.985943 0
104
+ C C70 1 0.11333626 0.36487229 0.40915969 1 1.580236 0 0.209484 0.570483 0 4.238514 0
105
+ C C71 1 0.04875438 0.31203932 0.34146660 1 0.394119 0 0.06761 -0.021879 0 3.996953 0
106
+ C C72 1 0.88233044 0.13410062 0.85933061 1 1.574606 0 0.206633 0.573575 0 4.252038 0
107
+ C C73 1 0.92671640 0.13187749 0.93690637 1 0.405558 0 0.068726 -0.016992 0 3.977446 0
108
+ C C74 1 0.85793772 0.60053498 0.39077179 1 0.221455 0 -0.077685 -0.082642 0 3.887199 0
109
+ C C75 1 0.16236113 0.21046246 0.26297636 1 1.586845 0 0.207249 0.572003 0 4.226297 0
110
+ C C76 1 0.06604931 0.12881592 0.01631023 1 1.055012 0 0.141892 0.19198 0 3.969782 0
111
+ C C77 1 0.99192293 0.56018491 0.30373283 1 0.255513 0 -0.068553 -0.066074 0 3.903458 0
112
+ C C78 1 0.91290582 0.71100069 0.37054143 1 0.214155 0 -0.051263 -0.04171 0 3.786294 0
113
+ C C79 1 0.04356004 0.66848597 0.27874563 1 0.22554 0 -0.053906 -0.05107 0 3.798513 0
114
+ C C80 1 0.76801991 0.12833415 0.04761675 1 1.539869 0 0.213551 0.579198 0 4.211777 0
115
+ C C81 1 0.88059062 0.12774422 0.01012023 1 0.404837 0 0.071477 -0.015835 0 3.955046 0
116
+ C C82 1 0.43290999 0.24902270 0.78471881 1 0.392808 0 0.069253 -0.011748 0 3.954967 0
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