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qmof_database/relaxed_structures/qmof-005d71c.cif

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+# generated using pymatgen
+data_MnH24C22S2(NO2)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.09893377
+_cell_length_b   10.81311506
+_cell_length_c   11.37384376
+_cell_angle_alpha   84.59488329
+_cell_angle_beta   79.74758590
+_cell_angle_gamma   71.39384524
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH24C22S2(NO2)3
+_chemical_formula_sum   'Mn2 H48 C44 S4 N6 O12'
+_cell_volume   1157.39128234
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Mn  Mn0  1  0.89447169  0.11709364  0.23689045  1  1.182635  4.812252  1.704084  4.673  1.016508  4.744143  2.19814  4.532  1.078354  4.785731  2.125194  4.594  0.604976  0.968046  4.701576  2.252155  4.472
+Mn  Mn1  1  0.10552439  0.88290540  0.76311836  1  1.182569  -4.812312  1.704073  -4.673  1.016475  -4.744152  2.198082  -4.532  1.07832  -4.785741  2.125148  -4.594  0.604999  0.968016  -4.701585  2.25209  -4.472
+H  H2  1  0.10842435  0.31488933  0.92549758  1  0.098676  -2.9e-05  0.962185  0.0  0.109123  -6e-06  1.024895  0.0  0.112431  -5.6e-05  1.022599  0.0  0.105791  0.106606  6.3e-05  1.026674  0.0
+H  H3  1  0.89157338  0.68510492  0.07450692  1  0.098661  2.3e-05  0.96231  0.0  0.109093  7e-06  1.025032  0.0  0.112399  5.7e-05  1.02274  0.0  0.105743  0.106573  -6.3e-05  1.02682  0.0
+H  H4  1  0.17385247  0.52144808  0.88064746  1  0.097153  0.000175  0.967264  0.0  0.107171  0.000149  1.028685  0.0  0.110154  0.000201  1.027376  0.0  0.103653  0.105085  0.000119  1.029427  0.0
+H  H5  1  0.82614757  0.47854822  0.11935389  1  0.097165  -0.000174  0.967327  0.0  0.107246  -0.00015  1.028661  0.0  0.11021  -0.000201  1.027374  0.0  0.103681  0.105158  -0.000118  1.029403  0.0
+H  H6  1  0.31010940  0.55542320  0.68400913  1  0.093402  0.000359  0.967673  0.0  0.103723  0.000323  1.028569  0.0  0.10661  0.000351  1.026907  0.0  0.101857  0.101722  0.000245  1.029559  0.0
+H  H7  1  0.68989635  0.44456825  0.31599254  1  0.09344  -0.000363  0.967649  0.0  0.103695  -0.000323  1.028602  0.0  0.106611  -0.000352  1.026908  0.0  0.101831  0.101695  -0.000245  1.029601  0.0
+H  H8  1  0.37892601  0.38758668  0.53016238  1  0.080858  3e-06  1.007134  0.0  0.08828  1.8e-05  1.075851  0.0  0.091569  1.7e-05  1.074719  0.0  0.087731  0.085854  2e-05  1.076915  0.0
+H  H9  1  0.62107846  0.61239977  0.46984337  1  0.080826  -8e-06  1.007102  0.0  0.088228  -1.8e-05  1.075838  0.0  0.091511  -1.7e-05  1.07472  0.0  0.087673  0.085802  -2e-05  1.076902  0.0
+H  H10  1  0.17899906  0.28132254  0.39627012  1  0.08149  -6.7e-05  1.021188  0.0  0.087028  -0.000126  1.095064  0.0  0.089969  -0.000123  1.094663  0.0  0.089471  0.084522  -0.000124  1.096338  0.0
+H  H11  1  0.82099177  0.71869438  0.60372415  1  0.081447  7.5e-05  1.021287  0.0  0.08702  0.000126  1.095159  0.0  0.089956  0.000123  1.094765  0.0  0.089455  0.084516  0.000124  1.096431  0.0
+H  H12  1  0.03662040  0.41957799  0.25020431  1  0.085117  -3.9e-05  0.970234  0.0  0.096173  9.1e-05  1.031438  0.0  0.098378  2.9e-05  1.030654  0.0  0.098535  0.094812  0.000107  1.031553  0.0
+H  H13  1  0.96339336  0.58045111  0.74977925  1  0.085298  4.4e-05  0.970047  0.0  0.096324  -9.2e-05  1.031275  0.0  0.09853  -2.9e-05  1.03049  0.0  0.098653  0.094945  -0.000107  1.031422  0.0
+H  H14  1  0.15497640  0.51016374  0.06587479  1  0.087743  1.6e-05  0.968442  0.0  0.099581  -0.000124  1.02846  0.0  0.102257  -5.8e-05  1.027523  0.0  0.098634  0.097415  -0.000182  1.029579  0.0
+H  H15  1  0.84504982  0.48986434  0.93411652  1  0.087786  -1.4e-05  0.968525  0.0  0.099584  0.000123  1.028605  0.0  0.102271  5.8e-05  1.027641  0.0  0.098667  0.097435  0.000182  1.02972  0.0
+H  H16  1  0.41804151  0.44542557  0.02432237  1  0.102597  -5.7e-05  0.962026  0.0  0.10908  -2.5e-05  1.029396  0.0  0.112586  -1.9e-05  1.026671  0.0  0.103794  0.106439  -1.6e-05  1.031562  0.0
+H  H17  1  0.58198427  0.55458068  0.97568292  1  0.102277  3.9e-05  0.962008  0.0  0.108738  2.6e-05  1.029424  0.0  0.112238  1.9e-05  1.026714  0.0  0.103708  0.106106  1.6e-05  1.031587  0.0
+H  H18  1  0.13582345  0.05290747  0.41716591  1  0.105126  -0.000187  0.968895  0.0  0.111353  -4.8e-05  1.034172  0.0  0.1144  -8.3e-05  1.032255  0.0  0.11537  0.109013  1.1e-05  1.035869  0.0
+H  H19  1  0.86417485  0.94710250  0.58283647  1  0.105201  0.000191  0.968924  0.0  0.111397  4.9e-05  1.034208  0.0  0.114444  8.2e-05  1.032292  0.0  0.115351  0.109057  -1.1e-05  1.035906  0.0
+H  H20  1  0.42265325  0.92829135  0.34098240  1  0.103191  0.000236  0.9908  0.0  0.103119  0.000292  1.072835  0.0  0.10582  0.000232  1.071664  0.0  0.107841  0.10109  0.000364  1.073927  0.0
+H  H21  1  0.57734626  0.07172088  0.65900643  1  0.103303  -0.000238  0.990602  0.0  0.103222  -0.000292  1.072647  0.0  0.105928  -0.000232  1.071464  0.0  0.107891  0.101191  -0.000364  1.073743  0.0
+H  H22  1  0.19089284  0.93913978  0.06233182  1  0.106714  -7e-06  0.94202  0.0  0.113992  0.000339  1.009044  0.0  0.116882  0.000296  1.005283  0.0  0.140238  0.111782  0.000366  1.011942  0.0
+H  H23  1  0.80909419  0.06085630  0.93767426  1  0.106743  -1e-05  0.941915  0.0  0.114019  -0.000338  1.008935  0.0  0.1169  -0.000296  1.005186  0.0  0.140204  0.111807  -0.000366  1.011836  0.0
+H  H24  1  0.45071485  0.79575126  0.03817900  1  0.082757  -1.9e-05  0.966736  0.0  0.094809  1e-06  1.034903  0.0  0.095586  -0.0  1.034914  0.0  0.108911  0.094119  -1.6e-05  1.034997  0.0
+H  H25  1  0.54927277  0.20425178  0.96182208  1  0.082718  6e-06  0.966645  0.0  0.094805  -1e-06  1.034852  0.0  0.095584  -0.0  1.034862  0.0  0.108943  0.094114  1.6e-05  1.034943  0.0
+H  H26  1  0.54629483  0.78008552  0.15789670  1  0.071148  5.1e-05  0.948283  0.0  0.086626  0.000111  1.013176  0.0  0.085851  8.7e-05  1.01584  0.0  0.104939  0.087076  0.00012  1.011405  0.0
+H  H27  1  0.45369243  0.21991272  0.84209951  1  0.07119  -7.6e-05  0.948295  0.0  0.086686  -0.000111  1.013225  0.0  0.085907  -8.7e-05  1.015894  0.0  0.104924  0.087137  -0.00012  1.011454  0.0
+H  H28  1  0.57023342  0.00267786  0.10901169  1  0.075087  -0.000102  0.921676  0.0  0.095061  -0.000113  0.978645  0.0  0.095245  -0.000118  0.98006  0.0  0.092919  0.094817  -9.7e-05  0.977817  0.0
+H  H29  1  0.42977521  0.99731098  0.89097563  1  0.075173  0.000101  0.921531  0.0  0.095108  0.000113  0.978524  0.0  0.095292  0.000119  0.979941  0.0  0.092936  0.094867  9.7e-05  0.977696  0.0
+H  H30  1  0.64715532  0.89599300  0.99002780  1  0.08009  1e-05  0.929624  0.0  0.10013  4.7e-05  0.985885  0.0  0.10025  3.1e-05  0.987577  0.0  0.097278  0.099932  7.2e-05  0.984878  0.0
+H  H31  1  0.35284235  0.10399268  0.00996503  1  0.080008  -7e-06  0.929731  0.0  0.10008  -4.7e-05  0.985934  0.0  0.100205  -3.1e-05  0.987618  0.0  0.097246  0.099877  -7.2e-05  0.984937  0.0
+H  H32  1  0.69699909  0.34543964  0.74650583  1  0.113907  8.4e-05  0.921816  0.0  0.134546  0.000174  0.978493  0.0  0.13542  0.000132  0.978613  0.0  0.109948  0.133846  0.000225  0.978556  0.0
+H  H33  1  0.30296950  0.65456896  0.25350229  1  0.113858  -8.1e-05  0.921903  0.0  0.134512  -0.000174  0.978571  0.0  0.135431  -0.000133  0.978637  0.0  0.109947  0.133801  -0.000225  0.978646  0.0
+H  H34  1  0.58783000  0.33626275  0.64225686  1  0.094774  -3e-06  0.972837  0.0  0.111836  1.5e-05  1.043993  0.0  0.111947  4e-06  1.045035  0.0  0.10202  0.111307  2.5e-05  1.04407  0.0
+H  H35  1  0.41215496  0.66373635  0.35774405  1  0.094662  1e-05  0.972748  0.0  0.111724  -1.6e-05  1.043958  0.0  0.111834  -4e-06  1.045006  0.0  0.101978  0.111197  -2.5e-05  1.044028  0.0
+H  H36  1  0.63799189  0.47999851  0.64577440  1  0.094045  0.000108  0.966775  0.0  0.111849  0.000261  1.033321  0.0  0.111134  0.000193  1.035654  0.0  0.096629  0.112357  0.000326  1.031602  0.0
+H  H37  1  0.36198173  0.52000430  0.35423157  1  0.094012  -0.000115  0.966815  0.0  0.111841  -0.000261  1.03337  0.0  0.111128  -0.000193  1.035705  0.0  0.0966  0.112349  -0.000326  1.031649  0.0
+H  H38  1  0.92408924  0.36850115  0.66949557  1  0.101561  2.8e-05  0.956515  0.0  0.122688  6.4e-05  1.018226  0.0  0.122324  5.9e-05  1.020185  0.0  0.106341  0.122912  6.1e-05  1.016936  0.0
+H  H39  1  0.07589707  0.63151154  0.33051205  1  0.10162  -4.5e-05  0.956558  0.0  0.122716  -6.4e-05  1.018274  0.0  0.122352  -5.9e-05  1.020234  0.0  0.106383  0.122938  -6e-05  1.016979  0.0
+H  H40  1  0.95384460  0.41143853  0.51386226  1  0.094381  5e-05  0.935208  0.0  0.117581  0.000147  0.996794  0.0  0.117267  9.5e-05  0.99769  0.0  0.102504  0.117547  0.000208  0.996891  0.0
+H  H41  1  0.04614041  0.58856918  0.48614857  1  0.094515  -6.6e-05  0.935027  0.0  0.117674  -0.000146  0.996668  0.0  0.11738  -9.6e-05  0.997544  0.0  0.102557  0.11762  -0.000208  0.996779  0.0
+H  H42  1  0.01774153  0.24461953  0.56448068  1  0.109948  0.00012  0.954364  0.0  0.123553  0.000219  1.026922  0.0  0.124809  0.000186  1.025955  0.0  0.105554  0.122587  0.000248  1.02784  0.0
+H  H43  1  0.98224419  0.75539200  0.43553503  1  0.109839  -0.000139  0.954292  0.0  0.123467  -0.000219  1.026862  0.0  0.124719  -0.000187  1.025903  0.0  0.105531  0.122501  -0.000248  1.027775  0.0
+H  H44  1  0.68664596  0.24292310  0.47348910  1  0.031266  0.000149  0.981687  0.0  0.035081  0.000424  1.064373  0.0  0.036774  0.000239  1.059872  0.0  0.114139  0.033524  0.000614  1.068125  0.0
+H  H45  1  0.31335283  0.75707394  0.52652294  1  0.031138  -0.000144  0.981737  0.0  0.03507  -0.000424  1.064354  0.0  0.03677  -0.00024  1.059842  0.0  0.114111  0.03351  -0.000615  1.068108  0.0
+H  H46  1  0.83132581  0.25964236  0.04866621  1  0.409076  0.000321  0.907017  0.001  0.375443  0.00122  0.976422  0.002  0.387852  0.000898  0.95853  0.001  0.283349  0.366749  0.001492  0.988829  0.002
+H  H47  1  0.16868360  0.74034430  0.95133170  1  0.409181  -0.00032  0.906896  -0.001  0.375449  -0.00122  0.976439  -0.002  0.387855  -0.000898  0.958551  -0.001  0.283351  0.366754  -0.001492  0.98885  -0.002
+H  H48  1  0.99563560  0.17436205  0.00042852  1  0.430184  0.0006  0.873589  0.001  0.399765  0.001391  0.936808  0.002  0.410882  0.001077  0.920807  0.002  0.289607  0.392053  0.001638  0.947875  0.003
+H  H49  1  0.00436413  0.82562352  0.99957102  1  0.430137  -0.000599  0.873647  -0.001  0.399749  -0.001391  0.936814  -0.002  0.410866  -0.001077  0.920809  -0.002  0.289582  0.392047  -0.001638  0.947862  -0.003
+C  C50  1  0.15844510  0.11764994  0.78184204  1  0.638535  -0.004366  3.918838  -0.003  0.586082  -0.008181  4.213165  -0.006  0.621109  -0.006641  4.206889  -0.005  0.207118  0.562271  -0.009824  4.215961  -0.007
+C  C51  1  0.84155490  0.88234351  0.21815512  1  0.638708  0.004375  3.918868  0.003  0.586243  0.008182  4.213185  0.006  0.621267  0.006638  4.206906  0.005  0.207133  0.562428  0.009823  4.215987  0.007
+C  C52  1  0.20338620  0.23722061  0.75292855  1  -0.12032  0.000901  3.742879  0.001  -0.101598  0.000783  3.977843  0.001  -0.109774  0.000992  3.998778  0.001  -0.025674  -0.096818  0.000576  3.964279  0.001
+C  C53  1  0.79661350  0.76277374  0.24707211  1  -0.120549  -0.000952  3.743199  -0.001  -0.101795  -0.000785  3.978118  -0.001  -0.109974  -0.000993  3.999056  -0.001  -0.025738  -0.097011  -0.000575  3.964542  -0.001
+C  C54  1  0.16686646  0.33269390  0.83870386  1  -0.064984  -0.000772  3.738174  -0.001  -0.087735  -0.001032  3.985351  -0.001  -0.086341  -0.000902  4.004521  -0.001  -0.08179  -0.088297  -0.001518  3.972486  -0.001
+C  C55  1  0.83313859  0.66729954  0.16129602  1  -0.06479  0.000834  3.738323  0.001  -0.087543  0.001033  3.985491  0.001  -0.08615  0.000904  4.004657  0.001  -0.081671  -0.088112  0.001518  3.972626  0.001
+C  C56  1  0.20417265  0.44683302  0.81455187  1  -0.084505  0.000302  3.763281  0.0  -0.098496  9.1e-05  4.01652  0.0  -0.101897  0.000254  4.036477  0.0  -0.09504  -0.09616  6.3e-05  4.00258  0.0
+C  C57  1  0.79582299  0.55316139  0.18544415  1  -0.084633  -0.00034  3.76321  0.0  -0.098679  -8.7e-05  4.016441  0.0  -0.102066  -0.000261  4.036412  0.0  -0.095134  -0.096339  -6.3e-05  4.002501  0.0
+C  C58  1  0.28025080  0.46635407  0.70297592  1  -0.041393  -0.000802  3.753487  -0.001  -0.055552  -0.001127  4.000481  -0.001  -0.053488  -0.000936  4.018272  -0.001  -0.08766  -0.056736  -0.001411  3.988119  -0.001
+C  C59  1  0.71976067  0.53363249  0.29702782  1  -0.041385  0.000823  3.753525  0.001  -0.055487  0.001124  4.000527  0.001  -0.053446  0.000943  4.018296  0.001  -0.087569  -0.05668  0.001411  3.988165  0.001
+C  C60  1  0.31828112  0.37271646  0.61674291  1  -0.146419  0.000458  3.804483  0.0  -0.162187  0.000236  4.051934  0.0  -0.167142  0.000359  4.073236  0.0  -0.109048  -0.158775  0.000319  4.038089  0.0
+C  C61  1  0.68172461  0.62727212  0.38325545  1  -0.146477  -0.000452  3.804702  0.0  -0.162235  -0.000235  4.052128  0.0  -0.167191  -0.000363  4.073447  0.0  -0.109085  -0.158828  -0.000319  4.038282  0.0
+C  C62  1  0.28185571  0.25699165  0.63986402  1  0.036824  -0.000736  3.731902  -0.001  0.050162  -0.001125  3.984737  -0.001  0.054319  -0.000972  4.006307  -0.001  -0.006531  0.047336  -0.001333  3.970472  -0.001
+C  C63  1  0.71814769  0.74299494  0.36013486  1  0.036988  0.000751  3.731939  0.001  0.050333  0.001125  3.984722  0.001  0.054493  0.000976  4.006287  0.001  -0.006486  0.047517  0.001333  3.970437  0.001
+C  C64  1  0.37919457  0.28591103  0.29534192  1  0.036955  0.001069  3.752992  0.001  0.050421  0.001284  4.007602  0.001  0.054716  0.001066  4.028882  0.001  -0.00918  0.047312  0.001588  3.993777  0.001
+C  C65  1  0.62082373  0.71409638  0.70465129  1  0.036623  -0.000936  3.753233  -0.001  0.050048  -0.001288  4.007953  -0.001  0.054342  -0.001059  4.02921  -0.001  -0.009323  0.046945  -0.001589  3.994131  -0.001
+C  C66  1  0.23144987  0.31850203  0.31523175  1  -0.134601  -0.000832  3.789823  -0.001  -0.154654  -0.000342  4.039374  0.0  -0.159863  -0.000524  4.061331  0.0  -0.105344  -0.151272  -0.000399  4.025607  0.0
+C  C67  1  0.76856676  0.68150149  0.68475937  1  -0.13428  0.000696  3.79006  0.001  -0.154346  0.000345  4.039557  0.0  -0.159558  0.000516  4.061513  0.0  -0.105317  -0.150962  0.000399  4.025785  0.0
+C  C68  1  0.15144478  0.39633704  0.23247360  1  -0.037183  0.00102  3.767811  0.001  -0.049022  0.001336  4.012939  0.001  -0.046396  0.001028  4.030754  0.001  -0.084839  -0.050469  0.002149  4.000164  0.002
+C  C69  1  0.84857044  0.60368505  0.76751815  1  -0.037444  -0.000934  3.767849  -0.001  -0.04926  -0.001337  4.012993  -0.001  -0.046641  -0.001022  4.030812  -0.001  -0.084905  -0.050695  -0.002149  4.000252  -0.002
+C  C70  1  0.21769595  0.44496099  0.12843054  1  -0.089243  -0.00076  3.772184  -0.001  -0.10529  -0.000535  4.025723  0.0  -0.109174  -0.000599  4.046191  -0.001  -0.099072  -0.102871  -0.000627  4.011908  -0.001
+C  C71  1  0.78232994  0.55505351  0.87155479  1  -0.089336  0.000654  3.772281  0.001  -0.105397  0.000534  4.025797  0.0  -0.109277  0.000592  4.046267  0.001  -0.099135  -0.102999  0.000626  4.011966  0.001
+C  C72  1  0.36465494  0.40948071  0.10560476  1  -0.055394  0.001292  3.738272  0.001  -0.078665  0.001434  3.988641  0.001  -0.076171  0.001186  4.007014  0.001  -0.082529  -0.080051  0.002201  3.97643  0.002
+C  C73  1  0.63536971  0.59053453  0.89439126  1  -0.054845  -0.001138  3.737734  -0.001  -0.07801  -0.001436  3.988047  -0.001  -0.075527  -0.001178  4.006415  -0.001  -0.082309  -0.079404  -0.002201  3.975856  -0.002
+C  C74  1  0.44771524  0.32938002  0.18699704  1  -0.128923  -0.000314  3.746571  0.0  -0.11068  -0.000105  3.981349  0.0  -0.119807  -0.000323  4.002435  0.0  -0.029391  -0.105079  6.1e-05  3.967561  0.0
+C  C75  1  0.55229838  0.67062346  0.81299457  1  -0.129001  0.000197  3.746466  0.0  -0.11081  0.000107  3.981282  0.0  -0.1199  0.000319  4.002316  0.0  -0.029444  -0.105221  -6.1e-05  3.967516  0.0
+C  C76  1  0.60534807  0.29272127  0.15698019  1  0.642326  0.003471  3.904009  0.004  0.589792  0.006721  4.197557  0.006  0.62521  0.004957  4.19085  0.005  0.207706  0.565717  0.008729  4.200885  0.008
+C  C77  1  0.39466100  0.70726930  0.84301837  1  0.642145  -0.003473  3.903929  -0.004  0.589668  -0.00672  4.197457  -0.006  0.625077  -0.004956  4.19075  -0.005  0.207622  0.56559  -0.008729  4.200792  -0.008
+C  C78  1  0.18938745  0.01027456  0.33252452  1  0.00591  0.002093  3.756065  0.003  -0.026106  0.003804  4.021686  0.004  -0.024049  0.0032  4.042375  0.004  -0.002589  -0.027403  0.004493  4.007764  0.005
+C  C79  1  0.81060985  0.98972668  0.66747338  1  0.005662  -0.002141  3.755987  -0.003  -0.026308  -0.003805  4.021648  -0.004  -0.024253  -0.003203  4.042337  -0.004  -0.002631  -0.027602  -0.004494  4.007727  -0.005
+C  C80  1  0.33079581  0.94814859  0.29679741  1  -0.077772  -0.000331  3.682671  0.0  -0.11561  0.00035  3.945909  0.0  -0.115677  -0.000182  3.966536  0.0  -0.007706  -0.115692  0.000873  3.932717  0.001
+C  C81  1  0.66920143  0.05185859  0.70319743  1  -0.077694  0.000377  3.682539  0.0  -0.115515  -0.00035  3.945746  0.0  -0.115582  0.000184  3.966383  0.0  -0.00768  -0.115595  -0.000873  3.932552  -0.001
+C  C82  1  0.21187977  0.95288841  0.14971094  1  0.169227  0.006027  3.635131  0.006  0.111498  0.008224  3.896061  0.007  0.12562  0.007188  3.908728  0.007  0.14845  0.10221  0.009183  3.88723  0.008
+C  C83  1  0.78811321  0.04711370  0.85029023  1  0.169117  -0.005921  3.63499  -0.006  0.111429  -0.00823  3.895912  -0.007  0.125559  -0.007183  3.908583  -0.007  0.148444  0.102144  -0.009183  3.887081  -0.008
+C  C84  1  0.47543732  0.85070982  0.10308049  1  -0.00811  0.000444  3.629137  0.0  -0.06968  0.000522  3.885974  0.0  -0.065433  0.000404  3.89754  0.0  -0.055901  -0.072286  0.000641  3.87797  0.0
+C  C85  1  0.52455231  0.14928742  0.89691805  1  -0.007941  -0.000365  3.628848  0.0  -0.069684  -0.000525  3.885866  0.0  -0.065432  -0.000401  3.897436  0.0  -0.055886  -0.072285  -0.000641  3.877858  0.0
+C  C86  1  0.54521975  0.95087612  0.04110337  1  -0.125125  6.1e-05  3.675979  0.0  -0.167611  0.00013  3.942101  0.0  -0.169136  7.8e-05  3.956463  0.0  -0.164082  -0.1664  0.000203  3.932177  0.0
+C  C87  1  0.45478265  0.04910756  0.95889412  1  -0.125232  -7.4e-05  3.675859  0.0  -0.167622  -0.000129  3.941989  0.0  -0.16915  -8e-05  3.956353  0.0  -0.164129  -0.166413  -0.000203  3.932066  0.0
+C  C88  1  0.67324715  0.37290098  0.65541874  1  -0.172279  0.00046  3.64744  0.0  -0.272268  0.00074  3.893226  0.0  -0.268917  0.000536  3.905319  0.0  -0.132692  -0.274157  0.000963  3.885152  0.001
+C  C89  1  0.32673448  0.62710193  0.34458594  1  -0.172174  -0.00047  3.647711  0.0  -0.272231  -0.000737  3.893402  0.0  -0.268919  -0.000537  3.905477  0.0  -0.132731  -0.274113  -0.000963  3.885329  -0.001
+C  C90  1  0.93146758  0.33647693  0.57958548  1  -0.16324  -0.000181  3.629265  0.0  -0.265995  -5e-05  3.877395  0.0  -0.261517  -0.00012  3.887325  0.0  -0.134174  -0.269132  1.7e-05  3.871165  0.0
+C  C91  1  0.06851543  0.66353366  0.42042721  1  -0.163426  0.000264  3.629176  0.0  -0.266194  4.9e-05  3.877289  0.0  -0.261734  0.000122  3.88721  0.0  -0.134321  -0.269307  -1.7e-05  3.871064  0.0
+C  C92  1  0.79115392  0.25317015  0.47635890  1  0.39612  0.002864  3.801673  0.003  0.318486  0.006055  4.088941  0.006  0.347339  0.004357  4.090116  0.004  0.180188  0.299284  0.00776  4.086748  0.007
+C  C93  1  0.20882621  0.74683724  0.52366505  1  0.39615  -0.002893  3.802173  -0.003  0.318355  -0.006052  4.089493  -0.006  0.347208  -0.004357  4.09067  -0.004  0.180262  0.299153  -0.007757  4.087303  -0.007
+S  S94  1  0.33568219  0.13394518  0.53208594  1  0.013394  0.000201  2.607012  0.0  0.01015  -0.00029  2.99292  0.0  0.010906  0.000206  2.990691  0.0  0.043589  0.009808  -0.000809  2.994142  0.0
+S  S95  1  0.66431306  0.86605905  0.46790855  1  0.013347  -0.000204  2.606696  0.0  0.010101  0.00029  2.992589  0.0  0.010858  -0.000207  2.99036  0.0  0.043579  0.009755  0.000809  2.99381  0.0
+S  S96  1  0.48163040  0.18850618  0.40223879  1  -0.00574  -0.001938  2.588462  -0.001  -0.015116  -0.002124  2.972397  -0.002  -0.014449  -0.001888  2.969438  -0.001  0.030731  -0.015631  -0.002284  2.974905  -0.002
+S  S97  1  0.51836129  0.81148515  0.59776250  1  -0.005658  0.001944  2.588264  0.001  -0.015027  0.002124  2.97224  0.002  -0.014365  0.001889  2.969278  0.001  0.030788  -0.015545  0.002284  2.974751  0.002
+N  N98  1  0.11621672  0.01325532  0.23990294  1  -0.402055  0.027826  3.236311  0.012  -0.331506  0.030524  3.530097  0.009  -0.354172  0.027261  3.544088  0.006  -0.353858  -0.315078  0.03354  3.519969  0.011
+N  N99  1  0.88377999  0.98674478  0.76010218  1  -0.401897  -0.02786  3.236067  -0.012  -0.331392  -0.030524  3.529888  -0.009  -0.354055  -0.027263  3.543872  -0.006  -0.3538  -0.314961  -0.033543  3.519761  -0.011
+N  N100  1  0.34304999  0.91178694  0.18106370  1  -0.064928  0.00148  3.578367  0.002  0.032068  0.002924  3.790905  0.003  0.017523  0.002299  3.817191  0.002  -0.245292  0.041653  0.003559  3.773227  0.004
+N  N101  1  0.65694327  0.08821725  0.81893199  1  -0.065097  -0.00154  3.578412  -0.002  0.031942  -0.002919  3.790992  -0.003  0.017393  -0.002304  3.817275  -0.002  -0.245315  0.04153  -0.003559  3.773314  -0.004
+N  N102  1  0.79804430  0.31724018  0.56825582  1  -0.080531  0.003247  3.501151  0.004  0.024416  0.005712  3.73126  0.006  0.003742  0.004532  3.756598  0.005  -0.278151  0.038378  0.006987  3.713496  0.007
+N  N103  1  0.20194306  0.68276658  0.43175470  1  -0.080308  -0.00323  3.500848  -0.004  0.02475  -0.005709  3.730932  -0.006  0.004069  -0.00454  3.756298  -0.005  -0.277994  0.038716  -0.006988  3.713155  -0.007
+O  O104  1  0.10434088  0.09028249  0.88653846  1  -0.648419  -0.009213  1.970411  -0.005  -0.593154  -0.016935  2.206511  -0.011  -0.619815  -0.014612  2.195238  -0.01  -0.307397  -0.574328  -0.01935  2.21383  -0.013
+O  O105  1  0.89566049  0.90970415  0.11345722  1  -0.64846  0.009198  1.970452  0.005  -0.593201  0.016929  2.206537  0.011  -0.619861  0.014605  2.195265  0.01  -0.307393  -0.574383  0.019343  2.213852  0.013
+O  O106  1  0.17839365  0.04320791  0.69429178  1  -0.624949  -0.033252  2.080001  -0.022  -0.55387  -0.036112  2.347562  -0.02  -0.587004  -0.032425  2.336799  -0.017  -0.299996  -0.529157  -0.039852  2.353296  -0.023
+O  O107  1  0.82160469  0.95678746  0.30570639  1  -0.625027  0.033255  2.0801  0.022  -0.553942  0.036114  2.347682  0.02  -0.587073  0.03243  2.336913  0.017  -0.300007  -0.529227  0.039855  2.353418  0.023
+O  O108  1  0.67549760  0.23900699  0.24246433  1  -0.650368  0.027733  2.088673  0.016  -0.571761  0.03202  2.352595  0.017  -0.60566  0.029562  2.342079  0.015  -0.305238  -0.546994  0.034475  2.358635  0.019
+O  O109  1  0.32450942  0.76097784  0.75752706  1  -0.650285  -0.027733  2.088557  -0.016  -0.571735  -0.032015  2.3525  -0.017  -0.605624  -0.029561  2.341974  -0.015  -0.305206  -0.54695  -0.034468  2.358523  -0.019
+O  O110  1  0.66156369  0.31410608  0.05127309  1  -0.617506  0.000994  1.959308  0.001  -0.563309  0.002806  2.181579  0.003  -0.588296  0.001828  2.172028  0.002  -0.313572  -0.545858  0.004011  2.187447  0.005
+O  O111  1  0.33844576  0.68588342  0.94872988  1  -0.617402  -0.000996  1.959255  -0.001  -0.563208  -0.002807  2.181541  -0.003  -0.588198  -0.001826  2.172002  -0.002  -0.313493  -0.545752  -0.004011  2.187407  -0.005
+O  O112  1  0.89567550  0.20823384  0.39664061  1  -0.540633  0.031736  2.08057  0.02  -0.470674  0.039404  2.35177  0.024  -0.498859  0.035174  2.340379  0.02  -0.291019  -0.449667  0.043381  2.358821  0.027
+O  O113  1  0.10431694  0.79176410  0.60337238  1  -0.540529  -0.031725  2.081465  -0.02  -0.47056  -0.039405  2.352705  -0.024  -0.498743  -0.035157  2.341326  -0.02  -0.291058  -0.449558  -0.043374  2.359755  -0.027
+O  O114  1  0.92998805  0.22115650  0.07031037  1  -0.867595  0.035049  1.882461  0.021  -0.806634  0.04534  2.098179  0.026  -0.832204  0.040151  2.058085  0.022  -0.58204  -0.786864  0.049732  2.125338  0.029
+O  O115  1  0.07001807  0.77882809  0.92969173  1  -0.867644  -0.035054  1.882352  -0.021  -0.80661  -0.045338  2.09816  -0.026  -0.832178  -0.040148  2.058081  -0.022  -0.582012  -0.786852  -0.04973  2.125314  -0.029

qmof_database/relaxed_structures/qmof-019b84f.cif

@@ -0,0 +1,233 @@
+# generated using pymatgen
+data_Ca2H17C21NO9
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.00279141
+_cell_length_b   10.93573865
+_cell_length_c   22.63665507
+_cell_angle_alpha   95.31606223
+_cell_angle_beta   89.99997413
+_cell_angle_gamma   90.00002016
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ca2H17C21NO9
+_chemical_formula_sum   'Ca8 H68 C84 N4 O36'
+_cell_volume   2465.52582678
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Ca  Ca0  1  0.98118578  0.05075327  0.66217979  1  1.625747  0  0.937929  1.362009  0  1.510196  0
+Ca  Ca1  1  0.98118477  0.44924864  0.83782078  1  1.625755  0  0.937944  1.362012  0  1.510209  0
+Ca  Ca2  1  0.01881376  0.94924751  0.33782055  1  1.625735  0  0.93792  1.361997  0  1.510222  0
+Ca  Ca3  1  0.01881777  0.55075398  0.16217964  1  1.625748  0  0.937938  1.362028  0  1.510163  0
+Ca  Ca4  1  0.99999860  0.99999942  0.49999979  1  1.648269  0  0.941334  1.430068  0  1.567013  0
+Ca  Ca5  1  0.00000258  0.49999959  0.99999943  1  1.648303  0  0.94133  1.430053  0  1.567012  0
+Ca  Ca6  1  0.19538812  0.24999900  0.75000006  1  1.634218  0  0.926822  1.36566  0  1.597617  0
+Ca  Ca7  1  0.80460842  0.74999994  0.25000020  1  1.634244  0  0.926806  1.365686  0  1.597592  0
+H  H8  1  0.26531872  0.16557333  0.49868648  1  0.129539  0  0.113667  0.10729  0  1.041529  0
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+C  C146  1  0.69140491  0.53319399  0.38808089  1  -0.060426  0  -0.152436  -0.284867  0  3.914131  0
+C  C147  1  0.69140413  0.96680401  0.11191725  1  -0.060425  0  -0.152384  -0.284755  0  3.913883  0
+C  C148  1  0.41502096  0.50714114  0.56877578  1  0.001279  0  -0.159023  -0.157404  0  3.907008  0
+C  C149  1  0.41501987  0.99285993  0.93122414  1  0.001446  0  -0.159062  -0.157556  0  3.907108  0
+C  C150  1  0.58498058  0.49285964  0.43122457  1  0.001177  0  -0.159087  -0.157542  0  3.907048  0
+C  C151  1  0.58497967  0.00713992  0.06877440  1  0.001354  0  -0.159071  -0.157487  0  3.907042  0
+C  C152  1  0.55139787  0.48554517  0.59837679  1  0.287227  0  -0.057334  -0.058469  0  3.869694  0
+C  C153  1  0.55139662  0.01445386  0.90162418  1  0.287421  0  -0.057306  -0.058398  0  3.869703  0
+C  C154  1  0.44860267  0.51445470  0.40162439  1  0.287296  0  -0.057266  -0.058378  0  3.869626  0
+C  C155  1  0.44860092  0.98554415  0.09837516  1  0.287288  0  -0.057287  -0.058468  0  3.869662  0
+C  C156  1  0.61963776  0.40403343  0.69565131  1  0.249377  0  -0.124027  -0.2592  0  3.894166  0
+C  C157  1  0.61963964  0.09596561  0.80434877  1  0.249391  0  -0.124028  -0.259206  0  3.894103  0
+C  C158  1  0.38035979  0.59596460  0.30434935  1  0.24938  0  -0.124053  -0.259253  0  3.894093  0
+C  C159  1  0.38035890  0.90403423  0.19564977  1  0.249431  0  -0.124032  -0.259197  0  3.894086  0
+N  N160  1  0.51781321  0.43771252  0.65452558  1  -1.178322  0  -0.271735  -0.049085  0  3.642869  0
+N  N161  1  0.51781404  0.06228833  0.84547504  1  -1.178329  0  -0.271691  -0.049116  0  3.642976  0
+N  N162  1  0.48218533  0.56228551  0.34547509  1  -1.178315  0  -0.271757  -0.049133  0  3.642873  0
+N  N163  1  0.48218450  0.93771152  0.15452438  1  -1.178319  0  -0.271716  -0.049126  0  3.642999  0
+O  O164  1  0.14019758  0.05572129  0.57893520  1  -1.246051  0  -0.404067  -0.677162  0  2.277941  0
+O  O165  1  0.14019948  0.44427853  0.92106457  1  -1.246018  0  -0.404038  -0.677127  0  2.277931  0
+O  O166  1  0.85979996  0.94427948  0.42106470  1  -1.246002  0  -0.404039  -0.677161  0  2.277884  0
+O  O167  1  0.85980506  0.55572041  0.07893525  1  -1.245949  0  -0.404012  -0.67718  0  2.277946  0
+O  O168  1  0.23606178  0.10418234  0.66661661  1  -1.180228  0  -0.363205  -0.635252  0  2.230394  0
+O  O169  1  0.23606176  0.39581751  0.83338314  1  -1.180233  0  -0.363198  -0.635257  0  2.230376  0
+O  O170  1  0.76393576  0.89581477  0.33338357  1  -1.180372  0  -0.363178  -0.635273  0  2.230408  0
+O  O171  1  0.76394078  0.60418142  0.16661536  1  -1.180154  0  -0.36321  -0.635293  0  2.23042  0
+O  O172  1  0.84494187  0.08585496  0.57020258  1  -1.240021  0  -0.396418  -0.686805  0  2.274218  0
+O  O173  1  0.84494375  0.41414598  0.92979754  1  -1.24005  0  -0.396437  -0.686813  0  2.274219  0
+O  O174  1  0.15505567  0.91414765  0.42979784  1  -1.240066  0  -0.396465  -0.686807  0  2.274195  0
+O  O175  1  0.15505979  0.58585572  0.07020284  1  -1.240087  0  -0.396414  -0.686759  0  2.274188  0
+O  O176  1  0.74462982  0.08671589  0.65860261  1  -1.172692  0  -0.357015  -0.592899  0  2.105475  0
+O  O177  1  0.74463079  0.41328502  0.84139620  1  -1.172647  0  -0.357065  -0.592955  0  2.105407  0
+O  O178  1  0.25536772  0.91328488  0.34139684  1  -1.172703  0  -0.357064  -0.592949  0  2.10543  0
+O  O179  1  0.25537175  0.58671667  0.15860286  1  -1.172692  0  -0.357024  -0.592885  0  2.105427  0
+O  O180  1  0.01226628  0.26568562  0.67666535  1  -1.245262  0  -0.39125  -0.681332  0  2.302439  0
+O  O181  1  0.01226620  0.23431600  0.82333496  1  -1.245291  0  -0.391245  -0.681309  0  2.302536  0
+O  O182  1  0.98773126  0.73431608  0.32333547  1  -1.245296  0  -0.391249  -0.681326  0  2.302503  0
+O  O183  1  0.98773334  0.76568478  0.17666582  1  -1.245282  0  -0.391263  -0.681291  0  2.302507  0
+O  O184  1  0.01922234  0.43964359  0.73653018  1  -1.233084  0  -0.372519  -0.64183  0  2.203846  0
+O  O185  1  0.01922525  0.06035712  0.76347053  1  -1.233021  0  -0.37256  -0.641867  0  2.203765  0
+O  O186  1  0.98077820  0.56035811  0.26347064  1  -1.233008  0  -0.37254  -0.64183  0  2.203754  0
+O  O187  1  0.98077229  0.93964367  0.23653070  1  -1.232976  0  -0.372508  -0.641808  0  2.203756  0
+O  O188  1  0.95038059  0.82190275  0.54261179  1  -1.227555  0  -0.382892  -0.655376  0  2.221053  0
+O  O189  1  0.95038435  0.67809940  0.95738939  1  -1.227509  0  -0.382849  -0.655304  0  2.221169  0
+O  O190  1  0.04961795  0.17809895  0.45738859  1  -1.227568  0  -0.382817  -0.655302  0  2.221172  0
+O  O191  1  0.04962119  0.32190138  0.04261139  1  -1.227567  0  -0.38283  -0.655285  0  2.220939  0
+O  O192  1  0.96582423  0.84000375  0.64270037  1  -1.21437  0  -0.382267  -0.629707  0  2.142605  0
+O  O193  1  0.96582609  0.65999840  0.85730036  1  -1.214537  0  -0.382215  -0.629646  0  2.142644  0
+O  O194  1  0.03417531  0.15999795  0.35730001  1  -1.214503  0  -0.382216  -0.629682  0  2.142617  0
+O  O195  1  0.03417945  0.34000330  0.14270046  1  -1.214293  0  -0.382244  -0.629695  0  2.14262  0
+O  O196  1  0.33693466  0.37635214  0.70656714  1  -1.218383  0  -0.36834  -0.578534  0  2.280017  0
+O  O197  1  0.33693457  0.12365048  0.79343139  1  -1.218332  0  -0.368342  -0.578574  0  2.27985  0
+O  O198  1  0.66306188  0.62364403  0.29343124  1  -1.218444  0  -0.368276  -0.578459  0  2.280029  0
+O  O199  1  0.66306498  0.87635029  0.20656807  1  -1.218281  0  -0.368362  -0.578619  0  2.279769  0

qmof_database/relaxed_structures/qmof-019cf08.cif

@@ -0,0 +1,162 @@
+# generated using pymatgen
+data_SrCd2H16(C12O7)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.59173769
+_cell_length_b   14.32387959
+_cell_length_c   14.74890000
+_cell_angle_alpha   87.82718133
+_cell_angle_beta   68.98215421
+_cell_angle_gamma   68.29879014
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   SrCd2H16(C12O7)2
+_chemical_formula_sum   'Sr2 Cd4 H32 C48 O28'
+_cell_volume   1929.10819812
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Sr  Sr0  1  0.45904589  0.25001570  0.75011162  1  0  1.667628  0  1.140497  0  0  1.536206  0  1.506214  0  0  1.574512  0  1.458226  0  1.700999  0  1.023639  1.507884  0  1.540264  0
+Sr  Sr1  1  0.54095439  0.74998511  0.24988957  1  0  1.667629  0  1.140479  0  0  1.536214  0  1.506188  0  0  1.574519  0  1.458201  0  1.701058  0  1.023656  1.507893  0  1.540236  0
+Cd  Cd2  1  0.53984436  0.46002713  0.61082800  1  0  1.252935  0  1.579309  0  0  1.077112  0  2.018434  0  0  1.139633  0  1.955926  0  1.339959  0  0.79637  1.032103  0  2.061416  0
+Cd  Cd3  1  0.61074545  0.04004433  0.88924405  1  0  1.25226  0  1.577241  0  0  1.076488  0  2.015947  0  0  1.139115  0  1.953455  0  1.334958  0  0.79611  1.031352  0  2.059012  0
+Cd  Cd4  1  0.46015677  0.53997216  0.38917234  1  0  1.252912  0  1.579323  0  0  1.077089  0  2.018446  0  0  1.139611  0  1.955938  0  1.339974  0  0.796357  1.032075  0  2.061435  0
+Cd  Cd5  1  0.38925585  0.95995648  0.11075619  1  0  1.252265  0  1.577262  0  0  1.076498  0  2.01598  0  0  1.139125  0  1.953488  0  1.334951  0  0.796128  1.031362  0  2.059046  0
+H  H6  1  0.61659318  0.10460282  0.51323877  1  0  0.098131  0  0.957993  0  0  0.105768  0  1.0241  0  0  0.10916  0  1.022301  0  0.072562  0  0.109645  0.103319  0  1.025478  0
+H  H7  1  0.23415554  0.39552458  0.98690663  1  0  0.097162  0  0.958395  0  0  0.104724  0  1.024806  0  0  0.108131  0  1.022967  0  0.105012  0  0.109345  0.102241  0  1.026233  0
+H  H8  1  0.38340854  0.89539723  0.48676140  1  0  0.098167  0  0.957974  0  0  0.105818  0  1.024062  0  0  0.109211  0  1.022263  0  0.072547  0  0.109657  0.103368  0  1.025442  0
+H  H9  1  0.76584272  0.60447622  0.01309372  1  0  0.097167  0  0.958382  0  0  0.104726  0  1.024796  0  0  0.108134  0  1.022955  0  0.10505  0  0.109334  0.10224  0  1.026227  0
+H  H10  1  0.62815080  0.97161034  0.40241336  1  0  0.103904  0  0.941953  0  0  0.11306  0  1.000785  0  0  0.116769  0  0.998838  0  0.109124  0  0.108371  0.110369  0  1.002308  0
+H  H11  1  0.00193954  0.52844302  0.09767775  1  0  0.104284  0  0.941494  0  0  0.113423  0  1.000248  0  0  0.117199  0  0.998217  0  0.104661  0  0.108463  0.110694  0  1.001798  0
+H  H12  1  0.37185176  0.02838820  0.59758732  1  0  0.103888  0  0.941997  0  0  0.113053  0  1.000818  0  0  0.116762  0  0.998872  0  0.109147  0  0.108391  0.110378  0  1.002324  0
+H  H13  1  0.99806075  0.47155778  0.90232207  1  0  0.104279  0  0.941468  0  0  0.113427  0  1.00022  0  0  0.117207  0  0.998187  0  0.104677  0  0.108446  0.110697  0  1.00177  0
+H  H14  1  0.45239912  0.19980589  0.23458961  1  0  0.098002  0  0.947324  0  0  0.106892  0  1.007623  0  0  0.110856  0  1.005016  0  0.08482  0  0.103294  0.104026  0  1.009601  0
+H  H15  1  0.88672115  0.30009700  0.26540573  1  0  0.098356  0  0.945327  0  0  0.106826  0  1.006294  0  0  0.110829  0  1.003632  0  0.074647  0  0.103203  0.103927  0  1.0083  0
+H  H16  1  0.54760367  0.80019038  0.76540974  1  0  0.098026  0  0.947317  0  0  0.106942  0  1.00758  0  0  0.110906  0  1.004973  0  0.084901  0  0.103294  0.104075  0  1.00956  0
+H  H17  1  0.11327711  0.69990381  0.73459394  1  0  0.098326  0  0.945369  0  0  0.106802  0  1.006332  0  0  0.110811  0  1.003663  0  0.074644  0  0.103189  0.103903  0  1.008339  0
+H  H18  1  0.44539683  0.33255955  0.34191799  1  0  0.11641  0  0.972306  0  0  0.123714  0  1.037106  0  0  0.127789  0  1.03359  0  0.130299  0  0.104796  0.120664  0  1.039854  0
+H  H19  1  0.11977494  0.16741515  0.15808760  1  0  0.116462  0  0.973011  0  0  0.123452  0  1.038185  0  0  0.127567  0  1.034594  0  0.143916  0  0.104975  0.1205  0  1.040802  0
+H  H20  1  0.55460126  0.66743974  0.65808178  1  0  0.116378  0  0.97233  0  0  0.123684  0  1.037133  0  0  0.127759  0  1.033616  0  0.130284  0  0.1048  0.120634  0  1.03988  0
+H  H21  1  0.88022232  0.83258565  0.84191165  1  0  0.116424  0  0.97303  0  0  0.12342  0  1.038191  0  0  0.127536  0  1.034599  0  0.143929  0  0.10496  0.120465  0  1.040808  0
+H  H22  1  0.50953232  0.33819486  0.93670747  1  0  0.101103  0  0.983315  0  0  0.106847  0  1.052815  0  0  0.110826  0  1.049833  0  0.107877  0  0.106932  0.103958  0  1.055077  0
+H  H23  1  0.78435160  0.16179118  0.56318953  1  0  0.100779  0  0.982484  0  0  0.106623  0  1.052074  0  0  0.110597  0  1.049089  0  0.121622  0  0.106922  0.103749  0  1.054325  0
+H  H24  1  0.49046672  0.66180821  0.06329192  1  0  0.101091  0  0.983345  0  0  0.106851  0  1.052832  0  0  0.110823  0  1.04985  0  0.108176  0  0.10693  0.103963  0  1.055093  0
+H  H25  1  0.21564750  0.83820811  0.43680863  1  0  0.100778  0  0.982521  0  0  0.106636  0  1.052093  0  0  0.11061  0  1.049109  0  0.1216  0  0.106917  0.103762  0  1.054343  0
+H  H26  1  0.53900820  0.62818307  0.88608891  1  0  0.099601  0  0.944108  0  0  0.109351  0  1.003948  0  0  0.112989  0  1.001718  0  0.069801  0  0.103903  0.106751  0  1.005581  0
+H  H27  1  0.05331889  0.87178563  0.61390740  1  0  0.099767  0  0.94375  0  0  0.10949  0  1.00362  0  0  0.113119  0  1.001401  0  0.071968  0  0.103919  0.106889  0  1.00524  0
+H  H28  1  0.46099108  0.37181773  0.11391185  1  0  0.099626  0  0.94407  0  0  0.109374  0  1.003908  0  0  0.113013  0  1.001678  0  0.069788  0  0.103906  0.106774  0  1.005542  0
+H  H29  1  0.94668021  0.12821366  0.38609144  1  0  0.099764  0  0.943736  0  0  0.109479  0  1.003613  0  0  0.113123  0  1.001376  0  0.071825  0  0.103898  0.106878  0  1.005234  0
+H  H30  1  0.83989018  0.34544479  0.48072926  1  0  0.422276  0  0.822581  0  0  0.410257  0  0.868622  0  0  0.41769  0  0.860939  0  0.620143  0  0.326514  0.404894  0  0.87428  0
+H  H31  1  0.66602917  0.15458585  0.01937056  1  0  0.422494  0  0.821602  0  0  0.410345  0  0.867932  0  0  0.417795  0  0.860205  0  0.615745  0  0.326416  0.404983  0  0.873582  0
+H  H32  1  0.16010910  0.65455601  0.51927015  1  0  0.422268  0  0.822593  0  0  0.410249  0  0.868632  0  0  0.417683  0  0.860948  0  0.620135  0  0.32651  0.404887  0  0.874288  0
+H  H33  1  0.33396868  0.84541571  0.98062851  1  0  0.422386  0  0.821731  0  0  0.4103  0  0.867961  0  0  0.417751  0  0.860231  0  0.615761  0  0.326406  0.404938  0  0.87361  0
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+O  O105  1  0.24699230  0.40936680  0.77197522  1  0  -0.708503  0  1.944749  0  0  -0.652693  0  2.177785  0  0  -0.67821  0  2.165127  0  -1.224543  0  -0.386207  -0.63474  0  2.185996  0
+O  O106  1  0.55651338  0.53370113  0.74105922  1  0  -0.627189  0  1.950458  0  0  -0.564677  0  2.18045  0  0  -0.595081  0  2.169996  0  -1.136934  0  -0.316759  -0.543336  0  2.186822  0
+O  O107  1  0.83109787  0.96624943  0.75888416  1  0  -0.62712  0  1.949092  0  0  -0.564446  0  2.17923  0  0  -0.594867  0  2.16881  0  -1.143246  0  -0.316951  -0.543106  0  2.185589  0
+O  O108  1  0.44348757  0.46629665  0.25893920  1  0  -0.627215  0  1.950338  0  0  -0.564725  0  2.180314  0  0  -0.59513  0  2.16986  0  -1.136956  0  -0.316784  -0.543384  0  2.186686  0
+O  O109  1  0.16890730  0.03374987  0.24111447  1  0  -0.627144  0  1.94903  0  0  -0.564461  0  2.179168  0  0  -0.594883  0  2.168752  0  -1.143185  0  -0.316972  -0.543122  0  2.185528  0
+O  O110  1  0.55789816  0.37860127  0.76399922  1  0  -0.742105  0  2.010939  0  0  -0.673612  0  2.256445  0  0  -0.703606  0  2.24338  0  -1.202682  0  -0.391092  -0.652373  0  2.264633  0
+O  O111  1  0.70024473  0.12125551  0.73580515  1  0  -0.742563  0  2.011426  0  0  -0.673713  0  2.257136  0  0  -0.703734  0  2.244066  0  -1.219833  0  -0.391955  -0.652454  0  2.265323  0
+O  O112  1  0.44210196  0.62139802  0.23599935  1  0  -0.742097  0  2.01091  0  0  -0.673619  0  2.256392  0  0  -0.703611  0  2.243328  0  -1.20284  0  -0.391111  -0.652379  0  2.264578  0
+O  O113  1  0.29975336  0.87874378  0.26419462  1  0  -0.7426  0  2.01147  0  0  -0.673749  0  2.257179  0  0  -0.703769  0  2.244111  0  -1.219856  0  -0.391949  -0.652492  0  2.265367  0

qmof_database/relaxed_structures/qmof-08b5558.cif

@@ -0,0 +1,86 @@
+# generated using pymatgen
+data_ZnH4(CO3)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.10570778
+_cell_length_b   7.10552189
+_cell_length_c   9.73439337
+_cell_angle_alpha   89.97270673
+_cell_angle_beta   90.02737507
+_cell_angle_gamma   120.01380369
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH4(CO3)2
+_chemical_formula_sum   'Zn3 H12 C6 O18'
+_cell_volume   425.58112503
+_cell_formula_units_Z   3
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.62855142  0.00013480  0.33331106  1  0  1.208447  0  1.685656  0  0  1.042822  0  2.135974  0  0  1.087737  0  2.0782  0  0  0.686494  1.011102  0  2.175691  0
+Zn  Zn1  1  0.00012421  0.62853350  0.66668619  1  0  1.208399  0  1.685699  0  0  1.042794  0  2.136033  0  0  1.087701  0  2.078258  0  0  0.686505  1.011084  0  2.175748  0
+Zn  Zn2  1  0.37135806  0.37136460  0.00000714  1  0  1.208493  0  1.68562  0  0  1.043182  0  2.135737  0  0  1.088099  0  2.077982  0  0  0.686413  1.011481  0  2.175441  0
+H  H3  1  0.28315958  0.93241350  0.18207914  1  0  0.443123  0  0.85313  0  0  0.411155  0  0.916419  0  0  0.42233  0  0.900131  0  0  0.295752  0.403232  0  0.927967  0
+H  H4  1  0.06760042  0.35114888  0.51530460  1  0  0.442939  0  0.853436  0  0  0.411214  0  0.916378  0  0  0.422347  0  0.900134  0  0  0.295636  0.403313  0  0.927908  0
+H  H5  1  0.64902547  0.71615413  0.84848552  1  0  0.443288  0  0.852923  0  0  0.411559  0  0.915875  0  0  0.42268  0  0.899649  0  0  0.295829  0.403657  0  0.927411  0
+H  H6  1  0.35114800  0.06757551  0.48470135  1  0  0.44302  0  0.853329  0  0  0.411333  0  0.916197  0  0  0.422459  0  0.899968  0  0  0.295663  0.403431  0  0.92773  0
+H  H7  1  0.71614380  0.64902239  0.15151058  1  0  0.443299  0  0.852914  0  0  0.411596  0  0.915812  0  0  0.422718  0  0.899587  0  0  0.295837  0.403694  0  0.927349  0
+H  H8  1  0.93241714  0.28317760  0.81791657  1  0  0.443155  0  0.853051  0  0  0.411106  0  0.916465  0  0  0.422283  0  0.900173  0  0  0.295742  0.40318  0  0.928017  0
+H  H9  1  0.28645007  0.70763196  0.17488686  1  0  0.444228  0  0.849596  0  0  0.412936  0  0.911408  0  0  0.423903  0  0.895381  0  0  0.298362  0.40516  0  0.922776  0
+H  H10  1  0.29259690  0.57921560  0.50832840  1  0  0.444184  0  0.849626  0  0  0.412649  0  0.911858  0  0  0.423621  0  0.895829  0  0  0.298192  0.404872  0  0.923228  0
+H  H11  1  0.42115863  0.71332169  0.84147137  1  0  0.44412  0  0.849642  0  0  0.412746  0  0.911652  0  0  0.423699  0  0.895649  0  0  0.298104  0.404976  0  0.923012  0
+H  H12  1  0.57923270  0.29260444  0.49167668  1  0  0.444042  0  0.849826  0  0  0.412565  0  0.911958  0  0  0.423537  0  0.895932  0  0  0.298131  0.404793  0  0.92332  0
+H  H13  1  0.71332403  0.42115928  0.15853131  1  0  0.444124  0  0.849641  0  0  0.412744  0  0.911658  0  0  0.423702  0  0.895649  0  0  0.29809  0.404974  0  0.923019  0
+H  H14  1  0.70762587  0.28646422  0.82510313  1  0  0.444269  0  0.849555  0  0  0.413006  0  0.911315  0  0  0.423957  0  0.895309  0  0  0.298437  0.405228  0  0.922687  0
+C  C15  1  0.92798516  0.92796548  0.49999870  1  0  0.562758  0  3.903958  0  0  0.509157  0  4.206033  0  0  0.539485  0  4.199096  0  0  0.216661  0.488843  0  4.209733  0
+C  C16  1  0.07235074  0.99979084  0.83336256  1  0  0.563276  0  3.904737  0  0  0.509263  0  4.206696  0  0  0.539628  0  4.199761  0  0  0.216557  0.488902  0  4.210449  0
+C  C17  1  0.99978781  0.07235468  0.16661942  1  0  0.5634  0  3.904971  0  0  0.509412  0  4.206951  0  0  0.539773  0  4.200021  0  0  0.216553  0.489056  0  4.210691  0
+C  C18  1  0.70960199  0.70960284  0.49999607  1  0  0.573825  0  3.858517  0  0  0.519199  0  4.157298  0  0  0.549917  0  4.149311  0  0  0.22511  0.498276  0  4.162157  0
+C  C19  1  0.29068013  0.99992019  0.83348147  1  0  0.573867  0  3.859177  0  0  0.519803  0  4.157352  0  0  0.550401  0  4.149466  0  0  0.225604  0.498933  0  4.16218  0
+C  C20  1  0.99992160  0.29071348  0.16652471  1  0  0.573978  0  3.858965  0  0  0.519851  0  4.157254  0  0  0.550461  0  4.149367  0  0  0.225636  0.498992  0  4.162062  0
+O  O21  1  0.54810669  0.70889565  0.44406694  1  0  -0.591334  0  2.088479  0  0  -0.521198  0  2.326617  0  0  -0.547814  0  2.313762  0  0  -0.283068  -0.502771  0  2.33507  0
+O  O22  1  0.29144887  0.83930823  0.77745362  1  0  -0.591278  0  2.088633  0  0  -0.521669  0  2.326835  0  0  -0.54812  0  2.313922  0  0  -0.283282  -0.503308  0  2.335317  0
+O  O23  1  0.16066485  0.45203897  0.11045553  1  0  -0.591996  0  2.088459  0  0  -0.52212  0  2.326358  0  0  -0.548707  0  2.313527  0  0  -0.283533  -0.503732  0  2.334815  0
+O  O24  1  0.83929190  0.29143729  0.22255522  1  0  -0.591448  0  2.088838  0  0  -0.521745  0  2.327046  0  0  -0.548233  0  2.314146  0  0  -0.283343  -0.503375  0  2.335518  0
+O  O25  1  0.45204860  0.16066363  0.88952626  1  0  -0.592064  0  2.088327  0  0  -0.522173  0  2.326112  0  0  -0.548766  0  2.313294  0  0  -0.283594  -0.503762  0  2.334561  0
+O  O26  1  0.70890666  0.54810356  0.55592169  1  0  -0.591285  0  2.088504  0  0  -0.5212  0  2.326666  0  0  -0.547816  0  2.313812  0  0  -0.283024  -0.502802  0  2.335142  0
+O  O27  1  0.92027996  0.09480648  0.46349342  1  0  -0.605764  0  2.118086  0  0  -0.540597  0  2.355974  0  0  -0.56785  0  2.345649  0  0  -0.288229  -0.52182  0  2.362447  0
+O  O28  1  0.90548760  0.82521096  0.79694739  1  0  -0.60621  0  2.119085  0  0  -0.54069  0  2.356832  0  0  -0.567948  0  2.3465  0  0  -0.288321  -0.521901  0  2.363327  0
+O  O29  1  0.17426524  0.07991318  0.13028879  1  0  -0.605959  0  2.118486  0  0  -0.54069  0  2.356552  0  0  -0.567963  0  2.346221  0  0  -0.288327  -0.521902  0  2.363037  0
+O  O30  1  0.82520125  0.90550783  0.20304351  1  0  -0.606234  0  2.119241  0  0  -0.540719  0  2.356982  0  0  -0.567981  0  2.34665  0  0  -0.288184  -0.521929  0  2.363476  0
+O  O31  1  0.07993597  0.17429361  0.86970746  1  0  -0.605911  0  2.117996  0  0  -0.540558  0  2.356008  0  0  -0.567834  0  2.345678  0  0  -0.288215  -0.521764  0  2.362492  0
+O  O32  1  0.09483758  0.92027153  0.53649458  1  0  -0.605779  0  2.118019  0  0  -0.540671  0  2.355918  0  0  -0.567922  0  2.345598  0  0  -0.288331  -0.521891  0  2.362389  0
+O  O33  1  0.36477802  0.85874117  0.21029512  1  0  -0.862676  0  1.875856  0  0  -0.797672  0  2.088105  0  0  -0.818944  0  2.049353  0  0  -0.586793  -0.782668  0  2.115048  0
+O  O34  1  0.14130487  0.50647928  0.54343824  1  0  -0.862315  0  1.876011  0  0  -0.797407  0  2.088233  0  0  -0.81863  0  2.049535  0  0  -0.586486  -0.782453  0  2.115156  0
+O  O35  1  0.49362059  0.63437486  0.87641131  1  0  -0.862544  0  1.875368  0  0  -0.797958  0  2.087529  0  0  -0.819194  0  2.048914  0  0  -0.58666  -0.782994  0  2.11441  0
+O  O36  1  0.50648938  0.14128197  0.45659090  1  0  -0.862221  0  1.875932  0  0  -0.797354  0  2.088112  0  0  -0.81858  0  2.049424  0  0  -0.586423  -0.7824  0  2.115032  0
+O  O37  1  0.63435946  0.49360502  0.12359752  1  0  -0.862536  0  1.875336  0  0  -0.798009  0  2.087582  0  0  -0.819218  0  2.048909  0  0  -0.586653  -0.783047  0  2.114464  0
+O  O38  1  0.85874027  0.36479488  0.78970574  1  0  -0.862681  0  1.875937  0  0  -0.79766  0  2.088273  0  0  -0.818918  0  2.049543  0  0  -0.586843  -0.782656  0  2.115228  0

qmof_database/relaxed_structures/qmof-08e7dd3.cif

@@ -0,0 +1,129 @@
+# generated using pymatgen
+data_ZnH14C27(NO2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   14.70613279
+_cell_length_b   16.09938612
+_cell_length_c   17.30123413
+_cell_angle_alpha   88.92099056
+_cell_angle_beta   106.18695214
+_cell_angle_gamma   101.63041035
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH14C27(NO2)2
+_chemical_formula_sum   'Zn2 H28 C54 N4 O8'
+_cell_volume   3850.03893326
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.59845674  0.49080814  0.52695923  1  1.294358  0  0.674732  0.831434  0  2.41369  0
+Zn  Zn1  1  0.40158973  0.50497408  0.47116521  1  1.292978  0  0.674806  0.832081  0  2.402267  0
+H  H2  1  0.38749658  0.57634503  0.22679328  1  0.062497  0  0.101261  0.104007  0  1.005377  0
+H  H3  1  0.31307629  0.63851092  0.37254510  1  0.121223  0  0.128719  0.105419  0  0.971436  0
+H  H4  1  0.15719510  0.69058774  0.34544185  1  0.075392  0  0.113673  0.120649  0  0.982371  0
+H  H5  1  0.84023918  0.30170600  0.65116341  1  0.081263  0  0.114151  0.120065  0  0.982173  0
+H  H6  1  0.86925242  0.59919918  0.42737658  1  0.105943  0  0.112657  0.112982  0  0.999527  0
+H  H7  1  0.13041478  0.39553150  0.57241650  1  0.073961  0  0.111651  0.112155  0  0.99795  0
+H  H8  1  0.35139979  0.56140069  0.69463753  1  0.088921  0  0.102954  0.107326  0  1.003361  0
+H  H9  1  0.66221290  0.50196923  0.29924045  1  0.097247  0  0.103042  0.108198  0  1.002656  0
+H  H10  1  0.42664008  0.61155738  0.97302732  1  0.031071  0  0.099183  0.094647  0  1.00898  0
+H  H11  1  0.62934318  0.56978928  0.03174952  1  0.043593  0  0.098051  0.093777  0  1.015062  0
+H  H12  1  0.68536038  0.53591995  0.16387085  1  0.034917  0  0.097056  0.094241  0  1.003398  0
+H  H13  1  0.65010265  0.54487757  0.77857454  1  0.085451  0  0.103817  0.109778  0  0.999128  0
+H  H14  1  0.35327119  0.59856949  0.83450480  1  0.049824  0  0.097577  0.09603  0  1.002166  0
+H  H15  1  0.65413741  0.58234979  0.91789655  1  0.058223  0  0.098187  0.097134  0  1.008749  0
+H  H16  1  0.40990193  0.61242677  0.09256615  1  0.048145  0  0.09954  0.099169  0  1.007286  0
+H  H17  1  0.75511251  0.05149024  0.51181898  1  0.077147  0  0.105479  0.105987  0  0.988886  0
+H  H18  1  0.25286417  0.94585008  0.50677539  1  0.061071  0  0.104473  0.104596  0  0.990581  0
+H  H19  1  0.26470123  0.24250650  0.50427538  1  0.082102  0  0.109976  0.117258  0  0.989761  0
+H  H20  1  0.74208502  0.75620375  0.50041541  1  0.093763  0  0.108864  0.116733  0  0.995257  0
+H  H21  1  0.78935031  0.91514904  0.50103820  1  0.074015  0  0.106266  0.104323  0  0.989043  0
+H  H22  1  0.21761012  0.08443394  0.51078078  1  0.069735  0  0.105889  0.1039  0  0.988574  0
+H  H23  1  0.64508003  0.14418903  0.51508815  1  0.129167  0  0.104779  0.109747  0  1.050776  0
+H  H24  1  0.36192454  0.85255781  0.50381060  1  0.083494  0  0.104308  0.110674  0  1.058402  0
+H  H25  1  0.99210890  0.67323634  0.36584080  1  0.066954  0  0.110359  0.112601  0  0.982337  0
+H  H26  1  0.00683443  0.32038135  0.63261445  1  0.085781  0  0.110603  0.112459  0  0.982027  0
+H  H27  1  0.77372776  0.54364799  0.48227702  1  0.119689  0  0.125323  0.095655  0  1.006699  0
+H  H28  1  0.22728779  0.45285643  0.51919400  1  0.116455  0  0.125473  0.095763  0  1.001811  0
+H  H29  1  0.68404274  0.35303620  0.62275410  1  0.094971  0  0.127427  0.104078  0  0.971253  0
+C  C30  1  0.57844799  0.66200595  0.51210828  1  1.558195  0  0.212283  0.585513  0  4.189844  0
+C  C31  1  0.47056680  0.18815101  0.48607874  1  0.089414  0  0.013802  0.000219  0  3.980049  0
+C  C32  1  0.55608511  0.89737254  0.51394574  1  0.022948  0  0.012967  0.003252  0  3.859787  0
+C  C33  1  0.45027918  0.09834832  0.49817274  1  0.025911  0  0.010997  0.003692  0  3.86937  0
+C  C34  1  0.65126660  0.93465627  0.50895024  1  -0.077161  0  -0.005498  0.080245  0  4.038357  0
+C  C35  1  0.35534741  0.06234762  0.50424308  1  -0.004544  0  -0.00549  0.076694  0  4.041913  0
+C  C36  1  0.48787948  0.95294574  0.50890588  1  -0.017886  0  0.0007  0.040497  0  3.926319  0
+C  C37  1  0.51865579  0.04279020  0.50521836  1  -0.017435  0  0.000932  0.03833  0  3.928969  0
+C  C38  1  0.61788922  0.07622345  0.51115709  1  -0.08406  0  -0.090347  -0.122735  0  4.019213  0
+C  C39  1  0.38905288  0.92038979  0.50538153  1  0.015581  0  -0.093221  -0.129118  0  4.01805  0
+C  C40  1  0.68041158  0.02437472  0.51045732  1  -0.019063  0  -0.092564  -0.133487  0  4.025803  0
+C  C41  1  0.43073986  0.33420799  0.49080943  1  1.583714  0  0.217111  0.59243  0  4.181613  0
+C  C42  1  0.32690701  0.97276566  0.50602628  1  -0.081045  0  -0.089962  -0.127752  0  4.026035  0
+C  C43  1  0.16952726  0.63720120  0.38391093  1  -0.024851  0  -0.077953  -0.175589  0  3.966171  0
+C  C44  1  0.82865275  0.35577477  0.61344991  1  -0.047223  0  -0.078435  -0.176006  0  3.966149  0
+C  C45  1  0.50673271  0.51222531  0.35091239  1  1.553969  0  0.210429  0.588361  0  4.173286  0
+C  C46  1  0.49714920  0.51894517  0.64634223  1  1.545905  0  0.212882  0.59277  0  4.173057  0
+C  C47  1  0.25498099  0.60928100  0.39808156  1  0.458969  0  0.051304  0.09142  0  3.943793  0
+C  C48  1  0.74311785  0.38361979  0.59893852  1  0.484805  0  0.051828  0.096068  0  3.944706  0
+C  C49  1  0.20646687  0.50427444  0.48089068  1  0.566918  0  0.073447  0.078374  0  3.876446  0
+C  C50  1  0.79345446  0.49075639  0.51885149  1  0.50986  0  0.072377  0.076205  0  3.871789  0
+C  C51  1  0.11647123  0.52747245  0.47028396  1  -0.023732  0  0.004064  -0.012555  0  3.945022  0
+C  C52  1  0.60212789  0.75754618  0.51409739  1  0.038244  0  0.002265  -0.037683  0  3.904905  0
+C  C53  1  0.88309764  0.46700286  0.52910399  1  0.007352  0  0.004606  -0.009933  0  3.941925  0
+C  C54  1  0.09743007  0.59633537  0.41929641  1  0.021235  0  0.010333  0.111082  0  4.016851  0
+C  C55  1  0.90153479  0.39741165  0.57925032  1  0.064853  0  0.009881  0.109802  0  4.015295  0
+C  C56  1  0.04461550  0.48413964  0.50763296  1  -0.019659  0  0.006744  0.042257  0  3.962198  0
+C  C57  1  0.95511366  0.51054340  0.49204300  1  0.038141  0  0.005613  0.040073  0  3.96239  0
+C  C58  1  0.93829734  0.57930390  0.44009976  1  -0.058353  0  -0.074875  -0.108677  0  3.988543  0
+C  C59  1  0.06122553  0.41520943  0.55941071  1  -0.064442  0  -0.07515  -0.109846  0  3.989442  0
+C  C60  1  0.00663541  0.62093917  0.40530717  1  -0.038097  0  -0.081562  -0.128381  0  3.991364  0
+C  C61  1  0.99246802  0.37298253  0.59350276  1  -0.034342  0  -0.079375  -0.124754  0  3.988166  0
+C  C62  1  0.52264933  0.53573405  0.27095282  1  -0.012592  0  -0.021485  -0.035002  0  3.963873  0
+C  C63  1  0.40489394  0.23885441  0.49177913  1  -0.005926  0  0.004097  -0.033751  0  3.903075  0
+C  C64  1  0.49939585  0.54693995  0.72880791  1  -0.012948  0  -0.01952  -0.033191  0  3.960696  0
+C  C65  1  0.45267614  0.56805242  0.21223294  1  0.011228  0  -0.085186  -0.089288  0  4.000495  0
+C  C66  1  0.58527093  0.55584297  0.79201384  1  -0.028848  0  -0.086242  -0.091023  0  3.996796  0
+C  C67  1  0.46573965  0.58802336  0.13716576  1  -0.102216  0  -0.092451  -0.136052  0  3.972375  0
+C  C68  1  0.58686539  0.57696264  0.86975435  1  -0.032196  0  -0.092916  -0.136434  0  3.976798  0
+C  C69  1  0.54892774  0.57516377  0.11742902  1  0.03967  0  -0.010446  0.116819  0  4.047276  0
+C  C70  1  0.50238370  0.58972951  0.88731230  1  0.000614  0  -0.010458  0.114035  0  4.049647  0
+C  C71  1  0.62022132  0.54563242  0.17794522  1  -0.08463  0  -0.094714  -0.142913  0  3.986491  0
+C  C72  1  0.41849884  0.58632550  0.82238453  1  -0.051192  0  -0.092699  -0.140839  0  3.981596  0
+C  C73  1  0.60759137  0.52631559  0.25340256  1  -0.016576  0  -0.087454  -0.09126  0  3.9973  0
+C  C74  1  0.71780774  0.88376785  0.50495962  1  -0.050197  0  -0.080192  -0.117473  0  3.999191  0
+C  C75  1  0.41668484  0.56483073  0.74442055  1  -0.034186  0  -0.083602  -0.082678  0  3.989289  0
+C  C76  1  0.56159793  0.58400219  0.03702819  1  -0.040215  0  -0.094829  -0.136453  0  4.006223  0
+C  C77  1  0.49553901  0.59886995  0.96893933  1  -0.06054  0  -0.090794  -0.127871  0  3.99759  0
+C  C78  1  0.55174352  0.22829729  0.45899527  1  0.84686  0  0.178117  0.243542  0  4.043374  0
+C  C79  1  0.45414563  0.76408674  0.54752450  1  0.869592  0  0.17793  0.249981  0  4.038996  0
+C  C80  1  0.28911174  0.11450731  0.50576094  1  -0.000379  0  -0.079152  -0.114539  0  3.991872  0
+C  C81  1  0.69286383  0.79683321  0.50519286  1  -0.000605  0  -0.083065  -0.094439  0  4.019742  0
+C  C82  1  0.31411834  0.20122855  0.50165819  1  -0.011927  0  -0.084262  -0.100447  0  4.018665  0
+C  C83  1  0.53596805  0.80670142  0.52238869  1  0.064084  0  0.015253  -0.00083  0  3.975842  0
+N  N84  1  0.27223752  0.54291461  0.44567220  1  -1.245366  0  -0.319997  -0.192729  0  3.54436  0
+N  N85  1  0.72683041  0.45124453  0.55281705  1  -1.251083  0  -0.318921  -0.19248  0  3.54178  0
+N  N86  1  0.61424992  0.25882236  0.43137338  1  -1.132184  0  -0.322477  -0.367642  0  2.68704  0
+N  N87  1  0.39063403  0.73263770  0.57366214  1  -1.13455  0  -0.318352  -0.368075  0  2.701556  0
+O  O88  1  0.64882453  0.62382662  0.52777003  1  -1.152735  0  -0.318492  -0.539312  0  2.262631  0
+O  O89  1  0.36219003  0.37337618  0.46320641  1  -1.151952  0  -0.317563  -0.535997  0  2.265258  0
+O  O90  1  0.48924260  0.62757468  0.49221764  1  -1.158444  0  -0.303951  -0.550783  0  2.392695  0
+O  O91  1  0.51939733  0.36734279  0.52089391  1  -1.166634  0  -0.304337  -0.548964  0  2.384107  0
+O  O92  1  0.57791990  0.49387298  0.40495579  1  -1.167825  0  -0.316495  -0.552504  0  2.348443  0
+O  O93  1  0.41552496  0.50400229  0.59288751  1  -1.179524  0  -0.322006  -0.560698  0  2.337798  0
+O  O94  1  0.42342732  0.51268754  0.35958972  1  -1.162634  0  -0.320952  -0.54634  0  2.312141  0
+O  O95  1  0.57768078  0.51187781  0.63545831  1  -1.157421  0  -0.322794  -0.548002  0  2.330324  0

qmof_database/relaxed_structures/qmof-0a5db4d.cif

@@ -0,0 +1,90 @@
+# generated using pymatgen
+data_Cu3H12C18(NO6)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.68665077
+_cell_length_b   9.60997175
+_cell_length_c   10.03384071
+_cell_angle_alpha   66.20526687
+_cell_angle_beta   80.87250713
+_cell_angle_gamma   85.44851533
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu3H12C18(NO6)2
+_chemical_formula_sum   'Cu3 H12 C18 N2 O12'
+_cell_volume   495.30015958
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.52478807  0.83889391  0.12777458  1  1.068668  -0.626788  1.668525  -0.466  1.089296  -0.785931  2.049707  -0.645  1.173928  -0.886921  1.991062  -0.749  0.7006  1.021632  -0.626489  2.107058  -0.506
+Cu  Cu1  1  0.47684421  0.16065664  0.87245727  1  1.064782  0.650959  1.657447  0.499  1.086103  0.789023  2.036353  0.657  1.171699  0.869835  1.977407  0.752  0.698188  1.017093  0.675538  2.095553  0.55
+Cu  Cu2  1  0.99929939  0.00123171  0.99937450  1  1.042006  0.681175  1.700732  0.52  1.064961  0.793899  2.074528  0.659  1.151183  0.86677  2.012233  0.747  0.690516  0.995562  0.713457  2.134607  0.578
+H  H3  1  0.69638716  0.57037785  0.54327723  1  0.125304  0.000129  0.927317  0.0  0.135071  9.3e-05  0.985475  0.0  0.139345  5.6e-05  0.981768  0.0  0.116854  0.131782  9.9e-05  0.988328  0.0
+H  H4  1  0.30417687  0.42977466  0.45640107  1  0.125525  -0.000153  0.926859  0.0  0.135178  -7.6e-05  0.985026  0.0  0.139394  -4.7e-05  0.981413  0.0  0.116849  0.131942  -9.3e-05  0.987749  0.0
+H  H5  1  0.13495624  0.56015621  0.85997364  1  0.125798  -1.6e-05  0.959836  0.0  0.132766  -2.1e-05  1.023983  0.0  0.136649  -9e-06  1.020574  0.0  0.115704  0.129795  -1.9e-05  1.026987  0.0
+H  H6  1  0.86527846  0.43976608  0.13999994  1  0.125987  4.8e-05  0.959676  0.0  0.132877  3e-05  1.023804  0.0  0.136709  2.5e-05  1.020425  0.0  0.115824  0.129913  2.1e-05  1.026845  0.0
+H  H7  1  0.23831478  0.90635509  0.41600432  1  0.117575  0.00028  0.959023  0.0  0.118645  0.000251  1.035947  0.0  0.122578  0.000184  1.031807  0.0  0.109626  0.115893  0.000279  1.038633  0.0
+H  H8  1  0.76165975  0.09398726  0.58409371  1  0.118271  8.9e-05  0.95857  0.0  0.119432  6.8e-05  1.035208  0.0  0.123301  2.6e-05  1.031176  0.0  0.110042  0.116732  0.000112  1.037813  0.0
+H  H9  1  0.76891806  0.80281798  0.87060784  1  0.426008  5.4e-05  0.858513  0.0  0.403349  7.8e-05  0.915234  0.0  0.413889  6.5e-05  0.899708  0.0  0.296346  0.395568  9.5e-05  0.926738  0.0
+H  H10  1  0.23010785  0.19695709  0.12871734  1  0.426663  2e-05  0.856203  0.0  0.404128  -1.2e-05  0.913621  0.0  0.414656  -2e-06  0.898135  0.0  0.297217  0.396353  -3e-06  0.925093  0.0
+H  H11  1  0.94951479  0.71279240  0.98824340  1  0.427294  8.4e-05  0.881854  0.0  0.400674  7.5e-05  0.941218  0.0  0.411934  4e-05  0.924752  0.0  0.288378  0.392569  0.000113  0.953068  0.0
+H  H12  1  0.05029414  0.28785930  0.01089670  1  0.425783  -4.8e-05  0.884165  0.0  0.399116  -6.9e-05  0.943699  0.0  0.410388  -7.1e-05  0.927207  0.0  0.287696  0.390979  -4.1e-05  0.955608  0.0
+H  H13  1  0.35974421  0.89845993  0.89205776  1  0.40274  -0.000425  0.885289  -0.001  0.380636  0.000452  0.958789  0.0  0.392908  0.000325  0.941747  0.0  0.293083  0.371468  0.000571  0.969068  0.001
+H  H14  1  0.63679617  0.09986847  0.11066719  1  0.404362  -0.000439  0.886138  -0.002  0.38211  0.000211  0.95749  0.0  0.394284  -2e-06  0.940587  0.0  0.293377  0.373079  0.000363  0.969383  0.0
+C  C15  1  0.95903212  0.74564373  0.46475598  1  -0.060028  0.000382  3.737421  0.0  -0.035119  0.000194  3.970338  0.0  -0.049072  0.000294  3.995284  0.0  -0.009928  -0.026113  0.000276  3.953528  0.0
+C  C16  1  0.04110187  0.25464315  0.53524244  1  -0.059235  0.012828  3.736516  0.015  -0.034668  0.008465  3.969945  0.01  -0.04869  0.006146  3.994911  0.008  -0.009578  -0.025464  0.008891  3.952936  0.01
+C  C17  1  0.88489264  0.81560643  0.31442801  1  0.655583  -0.00032  3.865924  -0.001  0.620222  0.000159  4.155321  0.0  0.66172  5.1e-05  4.147781  0.0  0.217944  0.59069  0.000394  4.159266  0.0
+C  C18  1  0.11567583  0.18468390  0.68543477  1  0.656166  -0.004414  3.863695  -0.01  0.62037  0.001123  4.153807  -0.002  0.662094  0.000474  4.146201  -0.002  0.218882  0.590511  0.001633  4.157948  -0.002
+C  C19  1  0.83968940  0.61779538  0.57116065  1  -0.034696  -0.000471  3.658018  0.0  -0.072997  0.000351  3.904956  0.0  -0.065968  7.4e-05  3.92135  0.0  -0.059223  -0.077356  0.00052  3.893865  0.001
+C  C20  1  0.16068525  0.38237978  0.42863946  1  -0.034879  0.000929  3.657159  0.001  -0.073158  0.000639  3.904177  0.001  -0.066208  0.000287  3.920675  0.0  -0.058769  -0.077376  0.000927  3.892857  0.001
+C  C21  1  0.90115408  0.55050991  0.71341606  1  -0.063745  0.009732  3.733655  0.011  -0.038556  0.005609  3.970395  0.007  -0.051482  0.003969  3.995495  0.005  -0.011306  -0.030539  0.006188  3.954543  0.007
+C  C22  1  0.09921924  0.44954127  0.28640824  1  -0.062368  -0.008445  3.731708  -0.009  -0.037458  -0.004794  3.968669  -0.006  -0.050401  -0.003349  3.993868  -0.004  -0.010918  -0.029647  -0.005039  3.953043  -0.006
+C  C23  1  0.76710661  0.41427672  0.82757228  1  0.656584  -0.002916  3.878735  -0.006  0.612732  0.000382  4.176766  -0.002  0.6507  9.5e-05  4.170399  -0.002  0.214542  0.586847  0.000678  4.179377  -0.002
+C  C24  1  0.23356545  0.58550301  0.17188040  1  0.656448  0.002523  3.877616  0.006  0.612839  -0.000461  4.176223  0.002  0.650744  -0.000226  4.170072  0.002  0.214878  0.586838  -0.000561  4.178777  0.002
+C  C25  1  0.08514385  0.61061055  0.74956695  1  -0.052015  -0.000678  3.622984  0.0  -0.089808  0.000182  3.865173  0.0  -0.085867  -4.7e-05  3.882785  0.0  -0.056142  -0.093462  0.000164  3.855268  0.0
+C  C26  1  0.91500155  0.38942594  0.25039089  1  -0.051524  -6.9e-05  3.62314  0.0  -0.089512  -0.000283  3.865753  -0.001  -0.085582  -0.000306  3.883453  0.0  -0.055872  -0.093162  -0.000574  3.855919  -0.001
+C  C27  1  0.20497165  0.73938379  0.64197501  1  0.013111  0.000657  3.847522  0.001  0.038613  0.00013  4.081297  0.0  0.03211  0.000195  4.103743  0.0  0.006789  0.042592  0.00015  4.066763  0.0
+C  C28  1  0.79510857  0.26079418  0.35807808  1  0.012997  -0.00022  3.846899  0.0  0.038224  -0.000112  4.081123  0.0  0.03162  -5.2e-05  4.103689  0.0  0.006894  0.042276  -0.000118  4.066504  0.0
+C  C29  1  0.38641953  0.80312155  0.68167970  1  0.324825  -0.000246  3.688497  0.0  0.308929  -8.8e-05  3.947377  0.0  0.321617  -9.1e-05  3.966095  0.0  0.218496  0.30032  -3.7e-05  3.935475  0.0
+C  C30  1  0.61370698  0.19695050  0.31849719  1  0.324852  0.000141  3.688314  0.0  0.309069  0.000304  3.947218  0.0  0.321825  0.000198  3.966061  0.0  0.218614  0.300413  0.000311  3.935259  0.0
+C  C31  1  0.14400140  0.80723602  0.49883661  1  -0.047302  -0.002536  3.626198  -0.003  -0.085323  -0.001307  3.873305  -0.002  -0.08015  -0.001059  3.889979  -0.001  -0.055495  -0.087939  -0.001019  3.860877  -0.001
+C  C32  1  0.85606968  0.19304448  0.50130614  1  -0.04726  0.000245  3.625356  0.0  -0.085374  0.000669  3.872584  0.001  -0.080182  0.000352  3.889338  0.0  -0.055552  -0.087982  0.000837  3.860036  0.001
+N  N33  1  0.53169282  0.85463916  0.71797300  1  -0.429233  0.00025  2.656478  0.0  -0.392561  0.000146  2.885263  0.0  -0.406569  0.000116  2.895436  0.0  -0.296595  -0.383619  0.000171  2.879083  0.0
+N  N34  1  0.46850347  0.14531198  0.28222588  1  -0.428095  0.000418  2.657102  0.0  -0.391503  0.000434  2.885401  0.0  -0.405769  0.000296  2.895784  0.0  -0.295965  -0.38239  0.000561  2.87915  0.0
+O  O35  1  0.68401332  0.77476175  0.30297609  1  -0.588665  -0.060476  2.094998  -0.082  -0.566813  -0.042617  2.376872  -0.063  -0.605969  -0.034169  2.364535  -0.053  -0.310855  -0.536852  -0.041587  2.384114  -0.06
+O  O36  1  0.31709881  0.22430412  0.69698890  1  -0.589543  0.055766  2.097462  0.079  -0.565764  0.040505  2.378202  0.062  -0.604692  0.031287  2.365574  0.051  -0.310722  -0.536427  0.041434  2.386333  0.061
+O  O37  1  0.02840302  0.90834286  0.21216815  1  -0.609881  0.072023  2.130678  0.1  -0.591537  0.049163  2.421901  0.073  -0.632025  0.038042  2.408356  0.059  -0.316304  -0.561816  0.054429  2.430862  0.078
+O  O38  1  0.97120273  0.09263848  0.78799769  1  -0.608708  0.069158  2.135744  0.099  -0.592357  0.044805  2.429914  0.07  -0.634393  0.033443  2.416958  0.055  -0.31614  -0.560947  0.050792  2.438201  0.075
+O  O39  1  0.63150623  0.35514811  0.77425129  1  -0.595861  0.079816  2.091772  0.112  -0.578456  0.050822  2.382381  0.077  -0.622188  0.038105  2.373747  0.061  -0.322089  -0.546411  0.053429  2.387148  0.078
+O  O40  1  0.37052488  0.64424459  0.22474624  1  -0.59433  -0.081606  2.089267  -0.11  -0.579186  -0.050581  2.380875  -0.075  -0.622895  -0.038598  2.372225  -0.06  -0.322147  -0.546427  -0.051845  2.385134  -0.075
+O  O41  1  0.79532633  0.36874655  0.96050122  1  -0.616196  -0.001968  1.992428  -0.002  -0.569305  -0.001309  2.218453  -0.001  -0.596172  -0.001278  2.208866  -0.001  -0.315348  -0.550299  -0.001119  2.224214  -0.001
+O  O42  1  0.20444126  0.63102862  0.03911720  1  -0.615137  0.002002  1.992858  0.002  -0.568638  0.001323  2.218868  0.001  -0.595659  0.001114  2.209428  0.001  -0.314785  -0.549645  0.001586  2.224732  0.002
+O  O43  1  0.81078735  0.78477882  0.96719358  1  -0.884704  0.00145  1.921325  0.002  -0.856984  0.001114  2.12517  0.001  -0.874638  0.000778  2.083407  0.001  -0.599228  -0.840603  0.00145  2.155526  0.002
+O  O44  1  0.18968704  0.21629476  0.03151980  1  -0.882639  -0.001745  1.921704  0.0  -0.855051  -0.001812  2.126354  -0.001  -0.873032  -0.002263  2.084796  -0.001  -0.598129  -0.838028  -0.000752  2.156579  0.0
+O  O45  1  0.33812204  0.94910009  0.96131113  1  -0.880271  0.084521  2.086198  0.117  -0.894136  0.054777  2.429726  0.081  -0.961479  0.041745  2.398822  0.065  -0.570356  -0.839887  0.062921  2.447917  0.089
+O  O46  1  0.65904415  0.04957324  0.04120862  1  -0.891018  0.068296  2.09445  0.096  -0.901078  0.043995  2.437379  0.065  -0.966193  0.034106  2.405647  0.053  -0.575894  -0.848457  0.050908  2.457322  0.073

qmof_database/relaxed_structures/qmof-0c7f9b0.cif

@@ -0,0 +1,99 @@
+# generated using pymatgen
+data_Tl2H2C4S(NO)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.92756027
+_cell_length_b   12.82822263
+_cell_length_c   15.10207817
+_cell_angle_alpha   90.00033685
+_cell_angle_beta   96.06419649
+_cell_angle_gamma   89.99917637
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Tl2H2C4S(NO)2
+_chemical_formula_sum   'Tl8 H8 C16 S4 N8 O8'
+_cell_volume   756.63946629
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Tl  Tl0  1  0.50638678  0.67152927  0.93797207  1  0  0.707063  0  1.029303  0  0  0.595329  0  1.345698  0  0  0.627412  0  1.324559  0  0  0.320503  0.571647  0  1.360895  0
+Tl  Tl1  1  0.99361650  0.17152855  0.56202536  1  0  0.706984  0  1.029412  0  0  0.595275  0  1.345781  0  0  0.627342  0  1.324665  0  0  0.320459  0.571594  0  1.360982  0
+Tl  Tl2  1  0.49361409  0.32847330  0.06202862  1  0  0.707031  0  1.029339  0  0  0.595334  0  1.345695  0  0  0.627387  0  1.324605  0  0  0.320492  0.571648  0  1.360895  0
+Tl  Tl3  1  0.00637929  0.82847324  0.43797385  1  0  0.706977  0  1.029426  0  0  0.595288  0  1.345773  0  0  0.627338  0  1.324681  0  0  0.320471  0.571607  0  1.360971  0
+Tl  Tl4  1  0.30135143  0.09808538  0.89876843  1  0  0.730541  0  1.036198  0  0  0.604349  0  1.356034  0  0  0.63659  0  1.335158  0  0  0.336912  0.580697  0  1.370944  0
+Tl  Tl5  1  0.19864677  0.59808682  0.60122789  1  0  0.730508  0  1.036242  0  0  0.604312  0  1.356056  0  0  0.636538  0  1.335204  0  0  0.336894  0.580657  0  1.370963  0
+Tl  Tl6  1  0.69865467  0.90191485  0.10122911  1  0  0.73054  0  1.036207  0  0  0.604347  0  1.356013  0  0  0.63658  0  1.335166  0  0  0.336896  0.580695  0  1.370925  0
+Tl  Tl7  1  0.80133614  0.40191497  0.39877359  1  0  0.730545  0  1.036233  0  0  0.604297  0  1.356108  0  0  0.63658  0  1.335178  0  0  0.336885  0.58064  0  1.371022  0
+H  H8  1  0.61890685  0.24438656  0.74523628  1  0  0.323259  0  0.908783  0  0  0.300273  0  0.979576  0  0  0.31034  0  0.970494  0  0  0.304285  0.293182  0  0.986007  0
+H  H9  1  0.88109580  0.74438279  0.75475951  1  0  0.32322  0  0.908804  0  0  0.300221  0  0.979617  0  0  0.310289  0  0.970536  0  0  0.304258  0.293127  0  0.986057  0
+H  H10  1  0.38109661  0.75561523  0.25476382  1  0  0.323214  0  0.908852  0  0  0.300221  0  0.979664  0  0  0.31029  0  0.970576  0  0  0.304254  0.29313  0  0.986098  0
+H  H11  1  0.11889995  0.25561588  0.24524103  1  0  0.323212  0  0.908825  0  0  0.300218  0  0.979627  0  0  0.310286  0  0.970543  0  0  0.304251  0.293126  0  0.986066  0
+H  H12  1  0.05269825  0.46908132  0.92839025  1  0  0.095638  0  1.04455  0  0  0.10635  0  1.115713  0  0  0.109049  0  1.117517  0  0  0.088153  0.104513  0  1.114641  0
+H  H13  1  0.44731675  0.96908144  0.57160449  1  0  0.095612  0  1.044496  0  0  0.106294  0  1.115732  0  0  0.108995  0  1.117537  0  0  0.088131  0.104458  0  1.114658  0
+H  H14  1  0.94731540  0.53091814  0.07161148  1  0  0.095722  0  1.044451  0  0  0.106403  0  1.115678  0  0  0.109105  0  1.117479  0  0  0.088198  0.104566  0  1.114606  0
+H  H15  1  0.55267649  0.03091489  0.42839464  1  0  0.095644  0  1.044496  0  0  0.106315  0  1.115744  0  0  0.109018  0  1.117542  0  0  0.088135  0.104476  0  1.114672  0
+C  C16  1  0.64319409  0.39526461  0.69536824  1  0  0.493264  0  3.804824  0  0  0.449673  0  4.093717  0  0  0.477417  0  4.101394  0  0  0.239002  0.43106  0  4.087778  0
+C  C17  1  0.85680697  0.89525817  0.80462695  1  0  0.493312  0  3.804636  0  0  0.449688  0  4.093582  0  0  0.477427  0  4.101264  0  0  0.239107  0.431075  0  4.087643  0
+C  C18  1  0.35679647  0.60473563  0.30463413  1  0  0.493289  0  3.804762  0  0  0.449661  0  4.093709  0  0  0.477401  0  4.101393  0  0  0.239005  0.431051  0  4.087767  0
+C  C19  1  0.14319400  0.10473973  0.19537109  1  0  0.493355  0  3.80466  0  0  0.449683  0  4.09368  0  0  0.477424  0  4.101352  0  0  0.239075  0.43107  0  4.087746  0
+C  C20  1  0.89103883  0.52274971  0.79385524  1  0  0.584563  0  3.92627  0  0  0.548598  0  4.194535  0  0  0.578256  0  4.19956  0  0  0.191105  0.528777  0  4.190076  0
+C  C21  1  0.60899432  0.02274156  0.70613767  1  0  0.584389  0  3.926206  0  0  0.548494  0  4.19435  0  0  0.578148  0  4.19939  0  0  0.19112  0.528675  0  4.189877  0
+C  C22  1  0.10895948  0.47725286  0.20614537  1  0  0.584717  0  3.925993  0  0  0.548735  0  4.194278  0  0  0.578392  0  4.199306  0  0  0.191226  0.528913  0  4.189819  0
+C  C23  1  0.39101695  0.97725477  0.29385869  1  0  0.584428  0  3.926286  0  0  0.548531  0  4.19444  0  0  0.578186  0  4.19947  0  0  0.191167  0.528709  0  4.189969  0
+C  C24  1  0.82261501  0.34460378  0.84757441  1  0  0.59884  0  3.894736  0  0  0.556772  0  4.165451  0  0  0.587207  0  4.169241  0  0  0.203027  0.536449  0  4.161887  0
+C  C25  1  0.67739079  0.84460177  0.65242331  1  0  0.598695  0  3.894596  0  0  0.556628  0  4.165324  0  0  0.587065  0  4.169115  0  0  0.203062  0.536305  0  4.161763  0
+C  C26  1  0.17738840  0.65539724  0.15242701  1  0  0.598766  0  3.894649  0  0  0.556718  0  4.165333  0  0  0.587151  0  4.169121  0  0  0.20303  0.536395  0  4.161772  0
+C  C27  1  0.32260496  0.15539535  0.34757723  1  0  0.598743  0  3.89472  0  0  0.556694  0  4.165412  0  0  0.587129  0  4.169197  0  0  0.20305  0.536369  0  4.161859  0
+C  C28  1  0.92869265  0.44827735  0.86291579  1  0  -0.516789  0  3.752962  0  0  -0.528253  0  4.012768  0  0  -0.553637  0  4.034707  0  0  -0.156221  -0.511446  0  3.997746  0
+C  C29  1  0.57131868  0.94827882  0.63708461  1  0  -0.516652  0  3.753273  0  0  -0.528114  0  4.01303  0  0  -0.553491  0  4.034955  0  0  -0.156194  -0.511314  0  3.998014  0
+C  C30  1  0.07131584  0.55172445  0.13708711  1  0  -0.516823  0  3.752951  0  0  -0.528283  0  4.012783  0  0  -0.553659  0  4.034708  0  0  -0.156255  -0.511477  0  3.997765  0
+C  C31  1  0.42867449  0.05171907  0.36291651  1  0  -0.516599  0  3.753193  0  0  -0.528062  0  4.012919  0  0  -0.553441  0  4.034852  0  0  -0.156115  -0.511256  0  3.997905  0
+S  S32  1  0.46708303  0.36043128  0.58979465  1  0  -0.602699  0  2.17335  0  0  -0.527676  0  2.51472  0  0  -0.556448  0  2.515239  0  0  -0.162674  -0.506921  0  2.514164  0
+S  S33  1  0.03291361  0.86043247  0.91020429  1  0  -0.60279  0  2.173176  0  0  -0.527785  0  2.514607  0  0  -0.556552  0  2.515126  0  0  -0.162738  -0.507032  0  2.51405  0
+S  S34  1  0.53291016  0.63957129  0.41020581  1  0  -0.602718  0  2.173363  0  0  -0.52772  0  2.514821  0  0  -0.55649  0  2.515344  0  0  -0.162704  -0.506968  0  2.514262  0
+S  S35  1  0.96709759  0.13957088  0.08979406  1  0  -0.602758  0  2.173201  0  0  -0.52776  0  2.514698  0  0  -0.556521  0  2.515215  0  0  -0.162717  -0.507008  0  2.514134  0
+N  N36  1  0.68493065  0.32125059  0.76061940  1  0  -0.449507  0  3.25858  0  0  -0.380763  0  3.491129  0  0  -0.404253  0  3.495312  0  0  -0.378535  -0.365086  0  3.488105  0
+N  N37  1  0.81506593  0.82125246  0.73937859  1  0  -0.449354  0  3.258876  0  0  -0.380598  0  3.491468  0  0  -0.404085  0  3.495653  0  0  -0.378466  -0.364921  0  3.488444  0
+N  N38  1  0.31506762  0.67875121  0.23938253  1  0  -0.449404  0  3.258563  0  0  -0.380659  0  3.49114  0  0  -0.404142  0  3.495319  0  0  -0.378462  -0.364979  0  3.488108  0
+N  N39  1  0.18493238  0.17874699  0.26062202  1  0  -0.449365  0  3.258736  0  0  -0.380611  0  3.491349  0  0  -0.404106  0  3.49555  0  0  -0.378433  -0.364915  0  3.488283  0
+N  N40  1  0.73672175  0.49372314  0.71084911  1  0  -0.587482  0  3.105458  0  0  -0.510582  0  3.365466  0  0  -0.539271  0  3.376771  0  0  -0.347386  -0.490989  0  3.35709  0
+N  N41  1  0.76328766  0.99372559  0.78914816  1  0  -0.587404  0  3.10524  0  0  -0.51051  0  3.365237  0  0  -0.539201  0  3.37655  0  0  -0.347415  -0.490917  0  3.356857  0
+N  N42  1  0.26326619  0.50627787  0.28915517  1  0  -0.587578  0  3.105348  0  0  -0.510639  0  3.365356  0  0  -0.53934  0  3.37668  0  0  -0.347454  -0.491047  0  3.356978  0
+N  N43  1  0.23672357  0.00627465  0.21084953  1  0  -0.587481  0  3.105285  0  0  -0.510572  0  3.365306  0  0  -0.539257  0  3.376608  0  0  -0.347433  -0.49098  0  3.356927  0
+O  O44  1  0.99290531  0.61826547  0.80349913  1  0  -0.679259  0  2.004133  0  0  -0.601134  0  2.233435  0  0  -0.62987  0  2.22806  0  0  -0.319379  -0.580449  0  2.236096  0
+O  O45  1  0.50711592  0.11827253  0.69649259  1  0  -0.679223  0  2.003331  0  0  -0.601158  0  2.232664  0  0  -0.629889  0  2.227282  0  0  -0.319425  -0.580481  0  2.235347  0
+O  O46  1  0.00708528  0.38173476  0.19650257  1  0  -0.679351  0  2.003944  0  0  -0.60122  0  2.233254  0  0  -0.629955  0  2.227884  0  0  -0.319435  -0.580538  0  2.235915  0
+O  O47  1  0.49289800  0.88172771  0.30350120  1  0  -0.679264  0  2.003697  0  0  -0.60118  0  2.232985  0  0  -0.629908  0  2.227603  0  0  -0.31946  -0.580507  0  2.235673  0
+O  O48  1  0.84294589  0.27154938  0.90537082  1  0  -0.697403  0  2.035348  0  0  -0.612873  0  2.265231  0  0  -0.642716  0  2.26225  0  0  -0.318779  -0.591366  0  2.26614  0
+O  O49  1  0.65705308  0.77154628  0.59462235  1  0  -0.697328  0  2.035256  0  0  -0.612805  0  2.265162  0  0  -0.642638  0  2.262163  0  0  -0.318809  -0.591289  0  2.266051  0
+O  O50  1  0.15706271  0.72845085  0.09462877  1  0  -0.697404  0  2.035288  0  0  -0.612858  0  2.265116  0  0  -0.64272  0  2.262176  0  0  -0.31881  -0.591351  0  2.266025  0
+O  O51  1  0.34294012  0.22844849  0.40537811  1  0  -0.697438  0  2.035375  0  0  -0.612883  0  2.265198  0  0  -0.642754  0  2.262265  0  0  -0.318855  -0.591375  0  2.266103  0

qmof_database/relaxed_structures/qmof-0e43c3e.cif

@@ -0,0 +1,145 @@
+# generated using pymatgen
+data_La2H24(CO)15
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.93506992
+_cell_length_b   9.86473458
+_cell_length_c   16.32792626
+_cell_angle_alpha   104.05443397
+_cell_angle_beta   103.67059347
+_cell_angle_gamma   98.31284109
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   La2H24(CO)15
+_chemical_formula_sum   'La4 H48 C30 O30'
+_cell_volume   1325.03805060
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+La  La0  1  0.68951200  0.45596316  0.59112512  1  2.247705  0  1.396329  1.884254  0  2.335212  0
+La  La1  1  0.85456151  0.42425271  0.86411487  1  2.257435  0  1.409232  1.905257  0  2.379111  0
+La  La2  1  0.31048864  0.54403725  0.40887571  1  2.247719  0  1.396302  1.884168  0  2.33528  0
+La  La3  1  0.14543723  0.57574450  0.13588525  1  2.257491  0  1.409221  1.905251  0  2.37905  0
+H  H4  1  0.98098269  0.74386855  0.87476708  1  0.603185  0  0.336638  0.413827  0  0.865952  0
+H  H5  1  0.10933011  0.71960471  0.95423265  1  0.66052  0  0.301039  0.401025  0  0.935854  0
+H  H6  1  0.84477064  0.18756038  0.59113162  1  0.622933  0  0.336861  0.410533  0  0.872757  0
+H  H7  1  0.85602188  0.23603820  0.50811693  1  0.635723  0  0.335519  0.414346  0  0.870894  0
+H  H8  1  0.37036073  0.03159324  0.59952632  1  0.032867  0  0.09606  0.111383  0  1.002847  0
+H  H9  1  0.39096278  0.06693422  0.71379503  1  0.056917  0  0.105141  0.121678  0  0.979642  0
+H  H10  1  0.60647064  0.93491596  0.73238275  1  0.073562  0  0.095305  0.089635  0  0.979668  0
+H  H11  1  0.43578754  0.82520316  0.64974297  1  0.034014  0  0.093611  0.083088  0  1.020699  0
+H  H12  1  0.56292429  0.90379379  0.53619426  1  0.042212  0  0.10589  0.122179  0  0.994078  0
+H  H13  1  0.73997364  0.97709993  0.62590216  1  0.070383  0  0.10147  0.116888  0  0.982496  0
+H  H14  1  0.52915229  0.12303261  0.99317456  1  0.019228  0  0.098186  0.110034  0  0.992124  0
+H  H15  1  0.51547980  0.03209347  0.88427582  1  0.056652  0  0.101558  0.113952  0  0.983925  0
+H  H16  1  0.31104439  0.17455891  0.83155970  1  0.049922  0  0.094158  0.087616  0  1.003218  0
+H  H17  1  0.24680083  0.05109635  0.88430574  1  0.04036  0  0.090126  0.083266  0  0.974919  0
+H  H18  1  0.28546962  0.24396597  0.02077614  1  0.045537  0  0.105664  0.112366  0  0.99383  0
+H  H19  1  0.39237925  0.36767763  0.98331761  1  0.072913  0  0.110161  0.129076  0  0.985038  0
+H  H20  1  0.52579010  0.77183888  0.85124315  1  0.037181  0  0.103004  0.111716  0  0.988408  0
+H  H21  1  0.47787964  0.60573149  0.87131338  1  0.088062  0  0.108297  0.126544  0  0.986897  0
+H  H22  1  0.28148693  0.69791271  0.72010573  1  0.035754  0  0.093874  0.082991  0  1.012852  0
+H  H23  1  0.23830755  0.70555921  0.82100504  1  0.058412  0  0.091159  0.088805  0  1.0127  0
+H  H24  1  0.26059560  0.42890346  0.69398538  1  0.068951  0  0.109131  0.128711  0  0.971999  0
+H  H25  1  0.20408954  0.44322078  0.79242813  1  0.074218  0  0.108104  0.12583  0  0.995139  0
+H  H26  1  0.66023465  0.42216879  0.39636980  1  0.647862  0  0.299913  0.386616  0  0.961282  0
+H  H27  1  0.84869876  0.45772748  0.42992570  1  0.662217  0  0.296714  0.398799  0  0.934465  0
+H  H28  1  0.01901721  0.25612864  0.12523136  1  0.602964  0  0.336612  0.413836  0  0.865901  0
+H  H29  1  0.89066747  0.28039249  0.04576793  1  0.660515  0  0.301027  0.40099  0  0.935903  0
+H  H30  1  0.15523458  0.81244007  0.40887411  1  0.622265  0  0.336822  0.410643  0  0.872715  0
+H  H31  1  0.14398143  0.76395904  0.49188809  1  0.635637  0  0.335536  0.414329  0  0.870826  0
+H  H32  1  0.62963685  0.96840397  0.40047487  1  0.032876  0  0.096077  0.111428  0  1.002811  0
+H  H33  1  0.60904963  0.93306727  0.28620874  1  0.05669  0  0.10513  0.121616  0  0.979732  0
+H  H34  1  0.39354002  0.06508762  0.26761497  1  0.073695  0  0.095325  0.089694  0  0.97963  0
+H  H35  1  0.56422705  0.17480259  0.35025925  1  0.034829  0  0.09361  0.083092  0  1.020654  0
+H  H36  1  0.43708535  0.09620553  0.46380455  1  0.042143  0  0.105901  0.122207  0  0.994086  0
+H  H37  1  0.26003575  0.02289831  0.37409584  1  0.07047  0  0.101496  0.116963  0  0.982477  0
+H  H38  1  0.47084309  0.87696996  0.00682772  1  0.019433  0  0.098168  0.110044  0  0.99216  0
+H  H39  1  0.48451865  0.96790269  0.11572840  1  0.056747  0  0.101593  0.114069  0  0.983883  0
+H  H40  1  0.68895512  0.82544149  0.16843915  1  0.049932  0  0.094184  0.087644  0  1.003229  0
+H  H41  1  0.75319866  0.94890406  0.11569494  1  0.04034  0  0.09012  0.083259  0  0.974909  0
+H  H42  1  0.71452668  0.75603550  0.97922366  1  0.045578  0  0.105653  0.112376  0  0.993809  0
+H  H43  1  0.60762114  0.63232172  0.01668427  1  0.072751  0  0.110178  0.12909  0  0.985041  0
+H  H44  1  0.47420560  0.22816469  0.14875197  1  0.037185  0  0.10299  0.111686  0  0.988467  0
+H  H45  1  0.52211471  0.39427641  0.12868831  1  0.087922  0  0.108345  0.126637  0  0.986876  0
+H  H46  1  0.71850940  0.30208874  0.27989040  1  0.035848  0  0.093882  0.082971  0  1.012922  0
+H  H47  1  0.76168557  0.29444333  0.17899265  1  0.058478  0  0.091143  0.08879  0  1.012668  0
+H  H48  1  0.73940184  0.57109803  0.30601580  1  0.068933  0  0.109118  0.128646  0  0.972023  0
+H  H49  1  0.79590881  0.55677963  0.20757179  1  0.074207  0  0.108098  0.125805  0  0.995118  0
+H  H50  1  0.33975986  0.57782521  0.60363052  1  0.647599  0  0.299919  0.386626  0  0.96128  0
+H  H51  1  0.15129451  0.54226115  0.57007063  1  0.662135  0  0.296689  0.398769  0  0.934518  0
+C  C52  1  0.57663756  0.18714011  0.68396929  1  1.562241  0  0.230329  0.678405  0  4.130295  0
+C  C53  1  0.45575422  0.04968761  0.66373851  1  -0.019747  0  -0.163427  -0.30153  0  3.913796  0
+C  C54  1  0.53027107  0.92012476  0.66590234  1  -0.034655  0  -0.158335  -0.09603  0  3.911203  0
+C  C55  1  0.62932038  0.89610434  0.60013127  1  -0.028449  0  -0.158565  -0.299321  0  3.887519  0
+C  C56  1  0.66657573  0.74990327  0.58702404  1  1.526738  0  0.21546  0.666563  0  4.114232  0
+C  C57  1  0.62545880  0.25008317  0.92154604  1  1.543869  0  0.203722  0.635036  0  4.139052  0
+C  C58  1  0.49953142  0.13235142  0.92558058  1  -0.01983  0  -0.160047  -0.292434  0  3.927226  0
+C  C59  1  0.33060219  0.15155724  0.89530665  1  -0.018652  0  -0.166242  -0.101285  0  3.968046  0
+C  C60  1  0.29522392  0.27271565  0.96088385  1  -0.049686  0  -0.160473  -0.304613  0  3.930133  0
+C  C61  1  0.14829445  0.32360909  0.92653862  1  1.541544  0  0.216104  0.654639  0  4.122038  0
+C  C62  1  0.56138675  0.59696423  0.75958902  1  1.572405  0  0.237987  0.678599  0  4.102592  0
+C  C63  1  0.46555165  0.65879360  0.81892441  1  -0.049906  0  -0.15763  -0.304771  0  3.928016  0
+C  C64  1  0.29250231  0.64738088  0.77358048  1  -0.016047  0  -0.164079  -0.103595  0  3.935549  0
+C  C65  1  0.20239983  0.49037225  0.73804443  1  -0.06994  0  -0.161301  -0.301765  0  3.889928  0
+C  C66  1  0.03376315  0.47455280  0.68677735  1  1.538112  0  0.224775  0.658435  0  4.109347  0
+C  C67  1  0.42336057  0.81286880  0.31602508  1  1.562522  0  0.230236  0.678338  0  4.130643  0
+C  C68  1  0.54425437  0.95031706  0.33626154  1  -0.019356  0  -0.163432  -0.301522  0  3.914015  0
+C  C69  1  0.46973844  0.07987882  0.33409583  1  -0.036058  0  -0.158331  -0.096083  0  3.911167  0
+C  C70  1  0.37068862  0.10389711  0.39986653  1  -0.028338  0  -0.158592  -0.299454  0  3.887507  0
+C  C71  1  0.33343208  0.25009821  0.41297729  1  1.526582  0  0.21554  0.666727  0  4.114385  0
+C  C72  1  0.37453827  0.74991190  0.07845478  1  1.544007  0  0.203798  0.635108  0  4.139088  0
+C  C73  1  0.50046459  0.86764902  0.07442271  1  -0.020152  0  -0.160067  -0.292593  0  3.927395  0
+C  C74  1  0.66939667  0.84844531  0.10469303  1  -0.018622  0  -0.166289  -0.10129  0  3.968082  0
+C  C75  1  0.70477469  0.72728582  0.03911625  1  -0.049562  0  -0.160473  -0.30465  0  3.930101  0
+C  C76  1  0.85170530  0.67639239  0.07346102  1  1.541517  0  0.216149  0.654741  0  4.121894  0
+C  C77  1  0.43860825  0.40303192  0.24041290  1  1.571614  0  0.238021  0.678603  0  4.10256  0
+C  C78  1  0.53444581  0.34120786  0.18107370  1  -0.049956  0  -0.157686  -0.304853  0  3.928049  0
+C  C79  1  0.70749514  0.35262059  0.22641885  1  -0.016  0  -0.164044  -0.103522  0  3.935621  0
+C  C80  1  0.79759649  0.50962921  0.26195353  1  -0.069975  0  -0.161272  -0.301663  0  3.889952  0
+C  C81  1  0.96623430  0.52544867  0.31322260  1  1.538145  0  0.224775  0.658393  0  4.109327  0
+O  O82  1  0.03700097  0.67401764  0.89313873  1  -1.249456  0  -0.599835  -0.796278  0  2.021335  0
+O  O83  1  0.70242694  0.20977245  0.74606460  1  -1.208659  0  -0.393239  -0.636429  0  2.248778  0
+O  O84  1  0.78211387  0.20598110  0.53899915  1  -1.2275  0  -0.576001  -0.761438  0  2.011352  0
+O  O85  1  0.54640727  0.27227884  0.63790653  1  -1.202699  0  -0.397566  -0.645755  0  2.258318  0
+O  O86  1  0.78780656  0.72778464  0.63598955  1  -1.182849  0  -0.370665  -0.598006  0  2.079831  0
+O  O87  1  0.75117184  0.42222677  0.44543141  1  -1.317066  0  -0.640082  -0.839529  0  2.070413  0
+O  O88  1  0.56583731  0.64372081  0.52695830  1  -1.219728  0  -0.435274  -0.677528  0  2.315149  0
+O  O89  1  0.77084628  0.24095384  0.94598602  1  -1.211041  0  -0.372285  -0.643285  0  2.203128  0
+O  O90  1  0.58663848  0.35044885  0.89069565  1  -1.185935  0  -0.364782  -0.592332  0  2.153568  0
+O  O91  1  0.11359725  0.42679306  0.97987170  1  -1.222283  0  -0.428983  -0.703686  0  2.329231  0
+O  O92  1  0.06224635  0.27072225  0.84813075  1  -1.188061  0  -0.352703  -0.574181  0  2.123172  0
+O  O93  1  0.69584443  0.57556029  0.79510214  1  -1.238097  0  -0.388843  -0.675658  0  2.257164  0
+O  O94  1  0.50807007  0.57051013  0.67650149  1  -1.20104  0  -0.342596  -0.599952  0  2.299658  0
+O  O95  1  0.92074423  0.44049280  0.71894975  1  -1.22214  0  -0.399675  -0.683706  0  2.33367  0
+O  O96  1  0.00150321  0.49368456  0.61033331  1  -1.196207  0  -0.338862  -0.598905  0  2.184817  0
+O  O97  1  0.96299661  0.32597956  0.10686123  1  -1.249231  0  -0.599811  -0.796271  0  2.021278  0
+O  O98  1  0.29759091  0.79024178  0.25393070  1  -1.20887  0  -0.393188  -0.636358  0  2.249178  0
+O  O99  1  0.21789453  0.79401829  0.46100869  1  -1.226711  0  -0.575979  -0.761552  0  2.011306  0
+O  O100  1  0.45357404  0.72772265  0.36209251  1  -1.202667  0  -0.397555  -0.645723  0  2.258056  0
+O  O101  1  0.21219456  0.27220834  0.36401702  1  -1.182993  0  -0.370683  -0.598039  0  2.079954  0
+O  O102  1  0.24882282  0.57776294  0.55456710  1  -1.316668  0  -0.640092  -0.839512  0  2.070413  0
+O  O103  1  0.43417451  0.35628277  0.47303957  1  -1.219492  0  -0.435333  -0.677664  0  2.315295  0
+O  O104  1  0.22915069  0.75903587  0.05401218  1  -1.211074  0  -0.372369  -0.643313  0  2.203142  0
+O  O105  1  0.41336113  0.64954730  0.10930689  1  -1.18608  0  -0.364757  -0.592353  0  2.153573  0
+O  O106  1  0.88640225  0.57320735  0.02012898  1  -1.222228  0  -0.429017  -0.70377  0  2.32925  0
+O  O107  1  0.93775634  0.72928670  0.15186912  1  -1.188069  0  -0.352707  -0.574227  0  2.123107  0
+O  O108  1  0.30413999  0.42442516  0.20489624  1  -1.237012  0  -0.388892  -0.675716  0  2.257088  0
+O  O109  1  0.49192574  0.42948920  0.32349671  1  -1.201355  0  -0.342585  -0.599908  0  2.29973  0
+O  O110  1  0.07925244  0.55951509  0.28105041  1  -1.222107  0  -0.399697  -0.683697  0  2.333547  0
+O  O111  1  0.99849504  0.50631048  0.38966399  1  -1.196152  0  -0.338842  -0.598884  0  2.184855  0

qmof_database/relaxed_structures/qmof-10741df.cif

@@ -0,0 +1,155 @@
+# generated using pymatgen
+data_CuBH10(C3N2)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.98687082
+_cell_length_b   9.21564390
+_cell_length_c   15.69681075
+_cell_angle_alpha   103.54512212
+_cell_angle_beta   90.93182409
+_cell_angle_gamma   116.04828120
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuBH10(C3N2)3
+_chemical_formula_sum   'Cu4 B4 H40 C36 N24'
+_cell_volume   1124.86405709
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.30222069  0.94309778  0.98178569  1  0  0.400012  0  1.898539  0  0  0.259792  0  2.393435  0  0  0.271227  0  2.341423  0  0  0.504933  0.254541  0  2.426921  0
+Cu  Cu1  1  0.69778003  0.05690042  0.01821336  1  0  0.39996  0  1.898608  0  0  0.259759  0  2.393485  0  0  0.271206  0  2.341542  0  0  0.504932  0.254505  0  2.426993  0
+Cu  Cu2  1  0.87037521  0.75881390  0.42719453  1  0  0.402159  0  1.856566  0  0  0.267689  0  2.327729  0  0  0.278144  0  2.279932  0  0  0.508081  0.263472  0  2.358455  0
+Cu  Cu3  1  0.12962553  0.24118682  0.57280360  1  0  0.402219  0  1.856511  0  0  0.26774  0  2.327721  0  0  0.278199  0  2.279876  0  0  0.508109  0.263513  0  2.358427  0
+B  B4  1  0.41971989  0.87454138  0.63754276  1  0  0.545374  0  3.164336  0  0  0.371021  0  3.481356  0  0  0.390911  0  3.482242  0  0  -0.058111  0.357178  0  3.481676  0
+B  B5  1  0.58027917  0.12545808  0.36245517  1  0  0.545357  0  3.164279  0  0  0.370982  0  3.481313  0  0  0.390836  0  3.48225  0  0  -0.058128  0.357134  0  3.481643  0
+B  B6  1  0.31787145  0.53336432  0.18634237  1  0  0.545427  0  3.159854  0  0  0.370065  0  3.47736  0  0  0.389982  0  3.477988  0  0  -0.05648  0.357114  0  3.476914  0
+B  B7  1  0.68212816  0.46663638  0.81365765  1  0  0.545377  0  3.159973  0  0  0.370091  0  3.477447  0  0  0.390014  0  3.478052  0  0  -0.056486  0.357138  0  3.477001  0
+H  H8  1  0.48819182  0.61176367  0.35893692  1  0  0.075537  0  0.96618  0  0  0.080677  0  1.042129  0  0  0.082784  0  1.039971  0  0  0.12742  0.079288  0  1.043464  0
+H  H9  1  0.51181115  0.38823955  0.64106285  1  0  0.075552  0  0.96626  0  0  0.080692  0  1.042179  0  0  0.0828  0  1.04002  0  0  0.127431  0.079302  0  1.043516  0
+H  H10  1  0.42652371  0.05795655  0.81136390  1  0  0.08194  0  0.976481  0  0  0.088393  0  1.046301  0  0  0.090297  0  1.04472  0  0  0.127391  0.08721  0  1.046994  0
+H  H11  1  0.57347703  0.94204416  0.18863486  1  0  0.081933  0  0.976504  0  0  0.088396  0  1.046308  0  0  0.0903  0  1.044725  0  0  0.127392  0.087215  0  1.047003  0
+H  H12  1  0.16055376  0.94420887  0.58317390  1  0  0.080901  0  0.955155  0  0  0.086994  0  1.029469  0  0  0.090987  0  1.02392  0  0  0.127092  0.084033  0  1.033307  0
+H  H13  1  0.83944303  0.05578805  0.41682621  1  0  0.080895  0  0.955114  0  0  0.086945  0  1.029462  0  0  0.090937  0  1.023918  0  0  0.127084  0.083987  0  1.033297  0
+H  H14  1  0.05041456  0.51897556  0.37109658  1  0  0.092682  0  0.971401  0  0  0.101977  0  1.036316  0  0  0.104303  0  1.035729  0  0  0.108963  0.100251  0  1.037002  0
+H  H15  1  0.94958672  0.48102390  0.62890265  1  0  0.092681  0  0.97142  0  0  0.101993  0  1.036313  0  0  0.104318  0  1.035726  0  0  0.10897  0.100264  0  1.037001  0
+H  H16  1  0.59646680  0.88715496  0.48806538  1  0  0.08038  0  0.953912  0  0  0.090285  0  1.019193  0  0  0.092184  0  1.017357  0  0  0.130849  0.088857  0  1.020562  0
+H  H17  1  0.40352834  0.11284072  0.51193198  1  0  0.080384  0  0.953981  0  0  0.090291  0  1.019256  0  0  0.092187  0  1.017424  0  0  0.130855  0.088864  0  1.020625  0
+H  H18  1  0.06467026  0.07875389  0.92789236  1  0  0.097445  0  0.957756  0  0  0.110258  0  1.012172  0  0  0.112765  0  1.011364  0  0  0.113396  0.108452  0  1.013011  0
+H  H19  1  0.93532760  0.92124049  0.07211186  1  0  0.097424  0  0.957724  0  0  0.110219  0  1.012168  0  0  0.112725  0  1.011363  0  0  0.113388  0.108433  0  1.012983  0
+H  H20  1  0.35649069  0.64846919  0.02531515  1  0  0.08012  0  0.948577  0  0  0.088826  0  1.016932  0  0  0.091436  0  1.013674  0  0  0.128322  0.086927  0  1.01923  0
+H  H21  1  0.64350556  0.35152898  0.97468448  1  0  0.080116  0  0.948579  0  0  0.088823  0  1.01693  0  0  0.091431  0  1.013673  0  0  0.128328  0.086929  0  1.019222  0
+H  H22  1  0.05686013  0.35897386  0.03607715  1  0  0.105844  0  0.963877  0  0  0.115015  0  1.025441  0  0  0.11814  0  1.023678  0  0  0.117453  0.112624  0  1.027201  0
+H  H23  1  0.94313663  0.64102053  0.96392578  1  0  0.105806  0  0.9639  0  0  0.115067  0  1.025355  0  0  0.118194  0  1.023585  0  0  0.117433  0.112674  0  1.027116  0
+H  H24  1  0.47005133  0.30972373  0.13266603  1  0  0.079075  0  0.978125  0  0  0.084305  0  1.052053  0  0  0.086731  0  1.049969  0  0  0.123571  0.082837  0  1.053018  0
+H  H25  1  0.52995106  0.69027823  0.86733483  1  0  0.079104  0  0.978106  0  0  0.084334  0  1.05203  0  0  0.08676  0  1.049945  0  0  0.123595  0.082867  0  1.052993  0
+H  H26  1  0.24172641  0.54643392  0.67505255  1  0  0.091307  0  0.995869  0  0  0.095204  0  1.07576  0  0  0.100618  0  1.06973  0  0  0.106393  0.090994  0  1.080727  0
+H  H27  1  0.75827207  0.45356427  0.32494647  1  0  0.091351  0  0.995848  0  0  0.095247  0  1.075731  0  0  0.100662  0  1.0697  0  0  0.106405  0.091032  0  1.080705  0
+H  H28  1  0.62889098  0.67080334  0.10907943  1  0  0.100424  0  0.981475  0  0  0.10983  0  1.045859  0  0  0.111572  0  1.04651  0  0  0.115024  0.108281  0  1.045961  0
+H  H29  1  0.37110642  0.32919736  0.89091866  1  0  0.100455  0  0.981485  0  0  0.109865  0  1.045856  0  0  0.111607  0  1.046506  0  0  0.115022  0.108315  0  1.045959  0
+H  H30  1  0.17044025  0.96283896  0.17130935  1  0  0.091221  0  0.965914  0  0  0.103892  0  1.023427  0  0  0.106015  0  1.02335  0  0  0.111648  0.102125  0  1.024317  0
+H  H31  1  0.82956439  0.03716551  0.82869189  1  0  0.091215  0  0.965914  0  0  0.103878  0  1.02343  0  0  0.106002  0  1.02335  0  0  0.111635  0.102112  0  1.024317  0
+H  H32  1  0.31893821  0.57444079  0.48613426  1  0  0.098669  0  0.973586  0  0  0.108566  0  1.037859  0  0  0.111351  0  1.036352  0  0  0.115715  0.106449  0  1.03905  0
+H  H33  1  0.68106251  0.42555991  0.51386578  1  0  0.098672  0  0.973576  0  0  0.108567  0  1.03785  0  0  0.111352  0  1.036342  0  0  0.115719  0.10645  0  1.039042  0
+H  H34  1  0.61786069  0.75587598  0.72623222  1  0  0.100059  0  0.97845  0  0  0.10767  0  1.04665  0  0  0.110131  0  1.045837  0  0  0.116084  0.105561  0  1.047871  0
+H  H35  1  0.38214340  0.24412726  0.27376693  1  0  0.100062  0  0.978502  0  0  0.107665  0  1.046695  0  0  0.110133  0  1.045875  0  0  0.116105  0.105558  0  1.04791  0
+H  H36  1  0.18278526  0.75204803  0.26976885  1  0  0.11093  0  0.949708  0  0  0.121441  0  1.010865  0  0  0.12468  0  1.008608  0  0  0.123025  0.119247  0  1.012189  0
+H  H37  1  0.81721435  0.24795516  0.73023215  1  0  0.110941  0  0.949703  0  0  0.121449  0  1.010862  0  0  0.124687  0  1.008606  0  0  0.123032  0.119253  0  1.012183  0
+H  H38  1  0.86328154  0.72151066  0.63069003  1  0  0.096722  0  0.96282  0  0  0.109234  0  1.018729  0  0  0.111478  0  1.018656  0  0  0.111418  0.107619  0  1.018909  0
+H  H39  1  0.13672312  0.27849134  0.36930832  1  0  0.096722  0  0.962802  0  0  0.109233  0  1.018712  0  0  0.111478  0  1.018639  0  0  0.111442  0.107618  0  1.018893  0
+H  H40  1  0.17482303  0.57315804  0.84810743  1  0  0.092597  0  0.961018  0  0  0.102931  0  1.02115  0  0  0.105043  0  1.021322  0  0  0.108925  0.10123  0  1.021386  0
+H  H41  1  0.82517381  0.42684390  0.15189146  1  0  0.092634  0  0.961021  0  0  0.102964  0  1.021144  0  0  0.105082  0  1.02131  0  0  0.108953  0.101262  0  1.02138  0
+H  H42  1  0.91312418  0.80412838  0.23025071  1  0  0.090368  0  0.984239  0  0  0.099872  0  1.048067  0  0  0.102273  0  1.047277  0  0  0.109274  0.097862  0  1.049162  0
+H  H43  1  0.08687546  0.19587235  0.76974613  1  0  0.090411  0  0.984195  0  0  0.099911  0  1.048014  0  0  0.102312  0  1.047226  0  0  0.109285  0.097901  0  1.049109  0
+H  H44  1  0.46520012  0.02441396  0.65376801  1  0  -0.219929  0  0.912085  0  0  -0.184098  0  1.009445  0  0  -0.189032  0  1.009681  0  0  0.049197  -0.180516  0  1.00896  0
+H  H45  1  0.53480004  0.97558549  0.34623121  1  0  -0.219919  0  0.912109  0  0  -0.184079  0  1.009451  0  0  -0.189011  0  1.009697  0  0  0.049211  -0.180492  0  1.008962  0
+H  H46  1  0.23698073  0.49253691  0.24533755  1  0  -0.218197  0  0.906181  0  0  -0.17869  0  0.996111  0  0  -0.183172  0  0.995752  0  0  0.04968  -0.176667  0  0.996737  0
+H  H47  1  0.76301885  0.50746376  0.75466438  1  0  -0.218174  0  0.906189  0  0  -0.178693  0  0.996128  0  0  -0.183176  0  0.995768  0  0  0.049677  -0.17667  0  0.996753  0
+C  C48  1  0.56739018  0.64738872  0.30860869  1  0  0.189986  0  3.682298  0  0  0.133934  0  3.943937  0  0  0.147305  0  3.957259  0  0  0.139539  0.125411  0  3.934679  0
+C  C49  1  0.43261166  0.35260950  0.69138974  1  0  0.189936  0  3.682336  0  0  0.133908  0  3.943991  0  0  0.147278  0  3.957315  0  0  0.139567  0.125385  0  3.934729  0
+C  C50  1  0.36789531  0.92305337  0.79943551  1  0  0.200883  0  3.677595  0  0  0.147373  0  3.931186  0  0  0.160629  0  3.944976  0  0  0.141181  0.139097  0  3.920682  0
+C  C51  1  0.63210710  0.07694611  0.20056309  1  0  0.200866  0  3.67758  0  0  0.147322  0  3.931152  0  0  0.160582  0  3.944935  0  0  0.141178  0.139044  0  3.920655  0
+C  C52  1  0.16502632  0.83520456  0.54064114  1  0  0.184011  0  3.676329  0  0  0.131415  0  3.932193  0  0  0.143956  0  3.944553  0  0  0.1362  0.123291  0  3.923735  0
+C  C53  1  0.83497272  0.16479488  0.45935870  1  0  0.184052  0  3.676391  0  0  0.131479  0  3.93226  0  0  0.144021  0  3.944616  0  0  0.136201  0.123354  0  3.923805  0
+C  C54  1  0.11342078  0.61648753  0.43204666  1  0  -0.020978  0  3.774879  0  0  -0.051142  0  4.037701  0  0  -0.050767  0  4.059029  0  0  -0.016804  -0.051491  0  4.023641  0
+C  C55  1  0.88658050  0.38351192  0.56795321  1  0  -0.021015  0  3.774916  0  0  -0.051203  0  4.03775  0  0  -0.050829  0  4.059081  0  0  -0.01683  -0.05155  0  4.023687  0
+C  C56  1  0.63713207  0.84603364  0.53917255  1  0  0.182295  0  3.692318  0  0  0.129619  0  3.946476  0  0  0.141832  0  3.959757  0  0  0.135092  0.121534  0  3.937655  0
+C  C57  1  0.36286586  0.15396330  0.46082565  1  0  0.182292  0  3.692422  0  0  0.129634  0  3.946579  0  0  0.141834  0  3.959849  0  0  0.13509  0.121551  0  3.937755  0
+C  C58  1  0.14851960  0.16883941  0.98646631  1  0  -0.026688  0  3.790901  0  0  -0.053484  0  4.051377  0  0  -0.052666  0  4.070645  0  0  -0.016828  -0.054511  0  4.038796  0
+C  C59  1  0.85147713  0.83115246  0.01353754  1  0  -0.026525  0  3.790728  0  0  -0.053305  0  4.051196  0  0  -0.052488  0  4.070475  0  0  -0.016791  -0.054348  0  4.038608  0
+C  C60  1  0.30603569  0.70510119  0.07780280  1  0  0.168962  0  3.696253  0  0  0.113836  0  3.958775  0  0  0.126825  0  3.969787  0  0  0.131312  0.105597  0  3.951246  0
+C  C61  1  0.69396673  0.29490328  0.92219714  1  0  0.168965  0  3.696369  0  0  0.11384  0  3.95889  0  0  0.126832  0  3.969903  0  0  0.131297  0.105596  0  3.95136  0
+C  C62  1  0.14424299  0.30818426  0.03966504  1  0  -0.041018  0  3.719709  0  0  -0.077615  0  3.972489  0  0  -0.076008  0  3.99118  0  0  -0.002458  -0.079123  0  3.960779  0
+C  C63  1  0.85575209  0.69180887  0.96033706  1  0  -0.041148  0  3.719658  0  0  -0.077779  0  3.972453  0  0  -0.076171  0  3.99114  0  0  -0.002446  -0.079285  0  3.960748  0
+C  C64  1  0.35842564  0.28349360  0.09135086  1  0  0.166585  0  3.675498  0  0  0.114894  0  3.930976  0  0  0.1279  0  3.942848  0  0  0.125647  0.107688  0  3.922054  0
+C  C65  1  0.64157619  0.71650710  0.90865046  1  0  0.166575  0  3.675511  0  0  0.114924  0  3.931007  0  0  0.127932  0  3.94288  0  0  0.12566  0.107719  0  3.922087  0
+C  C66  1  0.27027840  0.65646977  0.72927449  1  0  -0.029529  0  3.702697  0  0  -0.063497  0  3.952627  0  0  -0.063349  0  3.972837  0  0  -0.003548  -0.064174  0  3.940096  0
+C  C67  1  0.72972178  0.34352968  0.27072409  1  0  -0.029639  0  3.702792  0  0  -0.063642  0  3.952707  0  0  -0.063491  0  3.972909  0  0  -0.003582  -0.064317  0  3.940185  0
+C  C68  1  0.64202439  0.67814189  0.17889657  1  0  -0.041459  0  3.724878  0  0  -0.079094  0  3.981174  0  0  -0.078776  0  4.003695  0  0  -0.002149  -0.07885  0  3.965265  0
+C  C69  1  0.35797468  0.32186006  0.82110234  1  0  -0.041507  0  3.724935  0  0  -0.079128  0  3.981238  0  0  -0.078809  0  4.003761  0  0  -0.00214  -0.078885  0  3.96533  0
+C  C70  1  0.20900873  0.86461256  0.15494371  1  0  -0.026501  0  3.773813  0  0  -0.057569  0  4.036473  0  0  -0.058381  0  4.058424  0  0  -0.015508  -0.057528  0  4.022092  0
+C  C71  1  0.79098864  0.13538811  0.84505692  1  0  -0.026483  0  3.773733  0  0  -0.057531  0  4.036395  0  0  -0.058341  0  4.058345  0  0  -0.015478  -0.057492  0  4.02201  0
+C  C72  1  0.24753087  0.64387961  0.48834446  1  0  -0.041548  0  3.722035  0  0  -0.079536  0  3.978937  0  0  -0.078704  0  3.999892  0  0  -0.00407  -0.08009  0  3.965069  0
+C  C73  1  0.75247152  0.35612234  0.51165704  1  0  -0.041447  0  3.721869  0  0  -0.079431  0  3.978758  0  0  -0.078599  0  3.999712  0  0  -0.004023  -0.079986  0  3.964891  0
+C  C74  1  0.65052346  0.77792843  0.66278487  1  0  -0.041525  0  3.730845  0  0  -0.076962  0  3.980957  0  0  -0.075718  0  4.002345  0  0  -0.002314  -0.077485  0  3.966268  0
+C  C75  1  0.34947895  0.22207354  0.33721409  1  0  -0.041562  0  3.730872  0  0  -0.076968  0  3.980981  0  0  -0.075743  0  4.002354  0  0  -0.002335  -0.077491  0  3.966296  0
+C  C76  1  0.21457256  0.76132640  0.20426387  1  0  -0.020896  0  3.694117  0  0  -0.056272  0  3.945067  0  0  -0.05432  0  3.964513  0  0  0.008429  -0.056892  0  3.930909  0
+C  C77  1  0.78543040  0.23867681  0.79573717  1  0  -0.020905  0  3.694176  0  0  -0.056286  0  3.945132  0  0  -0.054337  0  3.964583  0  0  0.008425  -0.056903  0  3.930969  0
+C  C78  1  0.77169282  0.76134569  0.61474944  1  0  -0.03539  0  3.791281  0  0  -0.060345  0  4.045171  0  0  -0.061022  0  4.066552  0  0  -0.020561  -0.05967  0  4.03057  0
+C  C79  1  0.22830959  0.23865627  0.38525015  1  0  -0.035302  0  3.791204  0  0  -0.060252  0  4.045074  0  0  -0.060933  0  4.066459  0  0  -0.020563  -0.059579  0  4.030476  0
+C  C80  1  0.23843243  0.67103453  0.81548981  1  0  -0.02813  0  3.776548  0  0  -0.053142  0  4.028697  0  0  -0.053074  0  4.050502  0  0  -0.017584  -0.053171  0  4.014245  0
+C  C81  1  0.76156273  0.32896615  0.18450825  1  0  -0.028137  0  3.776586  0  0  -0.053151  0  4.02876  0  0  -0.053085  0  4.05056  0  0  -0.017606  -0.053176  0  4.014303  0
+C  C82  1  0.78279076  0.74571880  0.23963301  1  0  -0.023445  0  3.774202  0  0  -0.050449  0  4.029384  0  0  -0.049709  0  4.049732  0  0  -0.014151  -0.050313  0  4.014736  0
+C  C83  1  0.21721000  0.25428443  0.76036483  1  0  -0.023555  0  3.774206  0  0  -0.050546  0  4.029392  0  0  -0.04981  0  4.049743  0  0  -0.014212  -0.050411  0  4.014739  0
+N  N84  1  0.50563718  0.61536223  0.22328822  1  0  -0.272965  0  3.526782  0  0  -0.167736  0  3.752084  0  0  -0.186106  0  3.776666  0  0  -0.234259  -0.156243  0  3.735581  0
+N  N85  1  0.49436299  0.38463972  0.77671198  1  0  -0.272908  0  3.526816  0  0  -0.167726  0  3.752139  0  0  -0.186099  0  3.776726  0  0  -0.234254  -0.156232  0  3.735634  0
+N  N86  1  0.06189994  0.73734419  0.46559041  1  0  -0.360786  0  3.452796  0  0  -0.28537  0  3.776246  0  0  -0.298389  0  3.781845  0  0  -0.408375  -0.277211  0  3.772267  0
+N  N87  1  0.93809798  0.26265274  0.53440907  1  0  -0.360848  0  3.452831  0  0  -0.285421  0  3.776279  0  0  -0.298436  0  3.781866  0  0  -0.408402  -0.277259  0  3.772287  0
+N  N88  1  0.35283742  0.81764456  0.71982975  1  0  -0.271764  0  3.521232  0  0  -0.165363  0  3.741946  0  0  -0.183444  0  3.765786  0  0  -0.234435  -0.153302  0  3.725476  0
+N  N89  1  0.64716331  0.18235615  0.28016964  1  0  -0.271679  0  3.521274  0  0  -0.165173  0  3.74185  0  0  -0.183249  0  3.765692  0  0  -0.234383  -0.153108  0  3.725381  0
+N  N90  1  0.26681171  0.82842513  0.07546478  1  0  -0.360109  0  3.438697  0  0  -0.283594  0  3.758197  0  0  -0.29613  0  3.763228  0  0  -0.400701  -0.275593  0  3.754366  0
+N  N91  1  0.73318790  0.17158054  0.92453785  1  0  -0.360066  0  3.438647  0  0  -0.283557  0  3.75815  0  0  -0.296105  0  3.763206  0  0  -0.400687  -0.27556  0  3.754337  0
+N  N92  1  0.56510321  0.83155024  0.61399559  1  0  -0.265615  0  3.509089  0  0  -0.155629  0  3.72574  0  0  -0.17325  0  3.748786  0  0  -0.231619  -0.143742  0  3.709838  0
+N  N93  1  0.43489697  0.16844922  0.38600299  1  0  -0.265601  0  3.509109  0  0  -0.155684  0  3.725822  0  0  -0.173254  0  3.748815  0  0  -0.231625  -0.143793  0  3.709916  0
+N  N94  1  0.27891433  0.38151994  0.10583001  1  0  -0.269761  0  3.511684  0  0  -0.162069  0  3.731803  0  0  -0.179451  0  3.754682  0  0  -0.233788  -0.150614  0  3.71594  0
+N  N95  1  0.72108469  0.61847698  0.89417139  1  0  -0.269699  0  3.511602  0  0  -0.162171  0  3.731907  0  0  -0.179552  0  3.754781  0  0  -0.233828  -0.150715  0  3.716047  0
+N  N96  1  0.28052872  0.78424615  0.55668624  1  0  -0.271913  0  3.51729  0  0  -0.165362  0  3.738747  0  0  -0.183246  0  3.76293  0  0  -0.234239  -0.153384  0  3.722323  0
+N  N97  1  0.71947033  0.21575329  0.44331360  1  0  -0.272004  0  3.517185  0  0  -0.165435  0  3.738622  0  0  -0.183318  0  3.762809  0  0  -0.234268  -0.153461  0  3.722205  0
+N  N98  1  0.73505393  0.72569421  0.32139831  1  0  -0.367721  0  3.451486  0  0  -0.289715  0  3.768997  0  0  -0.303353  0  3.774139  0  0  -0.408343  -0.281366  0  3.764803  0
+N  N99  1  0.26494905  0.27430653  0.67859921  1  0  -0.367634  0  3.451408  0  0  -0.28964  0  3.768924  0  0  -0.303274  0  3.774059  0  0  -0.408352  -0.281285  0  3.764711  0
+N  N100  1  0.76197893  0.80411568  0.53667035  1  0  -0.370546  0  3.361936  0  0  -0.299958  0  3.676484  0  0  -0.311907  0  3.681625  0  0  -0.391558  -0.292696  0  3.673355  0
+N  N101  1  0.23802069  0.19588253  0.46332742  1  0  -0.370637  0  3.362021  0  0  -0.300059  0  3.676591  0  0  -0.312004  0  3.681727  0  0  -0.39158  -0.292793  0  3.673457  0
+N  N102  1  0.27610178  0.65999947  0.15472917  1  0  -0.273861  0  3.520879  0  0  -0.166614  0  3.742913  0  0  -0.18434  0  3.76609  0  0  -0.233701  -0.154731  0  3.726342  0
+N  N103  1  0.72389838  0.33999997  0.84527068  1  0  -0.273903  0  3.520963  0  0  -0.166637  0  3.742948  0  0  -0.184364  0  3.766125  0  0  -0.23372  -0.154755  0  3.726379  0
+N  N104  1  0.30109551  0.83982994  0.85939177  1  0  -0.369728  0  3.443829  0  0  -0.292934  0  3.766771  0  0  -0.30606  0  3.769946  0  0  -0.408718  -0.284645  0  3.764402  0
+N  N105  1  0.69890412  0.16017078  0.14060634  1  0  -0.369708  0  3.443765  0  0  -0.292923  0  3.766726  0  0  -0.306061  0  3.769928  0  0  -0.408726  -0.284633  0  3.764369  0
+N  N106  1  0.28292923  0.15319033  0.01961924  1  0  -0.361918  0  3.396937  0  0  -0.288788  0  3.717992  0  0  -0.301138  0  3.722131  0  0  -0.400954  -0.28078  0  3.714369  0
+N  N107  1  0.71706922  0.84680782  0.98038360  1  0  -0.361942  0  3.396975  0  0  -0.288781  0  3.71799  0  0  -0.301143  0  3.722155  0  0  -0.400973  -0.280772  0  3.714385  0

qmof_database/relaxed_structures/qmof-1242490.cif

@@ -0,0 +1,139 @@
+# generated using pymatgen
+data_Zn4H6C24Br6O13
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   18.11875876
+_cell_length_b   18.20044897
+_cell_length_c   18.23255685
+_cell_angle_alpha   61.70084826
+_cell_angle_beta   61.65410618
+_cell_angle_gamma   61.53606190
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn4H6C24Br6O13
+_chemical_formula_sum   'Zn8 H12 C48 Br12 O26'
+_cell_volume   4406.94023159
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.85884224  0.04962771  0.05992611  1  1.295444  0  0.674355  0.972498  0  2.345059  0
+Zn  Zn1  1  0.03506514  0.04798205  0.06675280  1  1.316128  0  0.674958  0.977781  0  2.313035  0
+Zn  Zn2  1  0.03159857  0.05096375  0.88964062  1  1.314636  0  0.672463  0.967704  0  2.358152  0
+Zn  Zn3  1  0.03112840  0.87677111  0.05820092  1  1.299546  0  0.674439  0.972944  0  2.347434  0
+Zn  Zn4  1  0.61960520  0.46476841  0.47491033  1  1.29896  0  0.674608  0.97375  0  2.344278  0
+Zn  Zn5  1  0.44407609  0.45707864  0.47747096  1  1.314132  0  0.674863  0.976182  0  2.318992  0
+Zn  Zn6  1  0.44592467  0.63581779  0.47482842  1  1.312968  0  0.674451  0.972092  0  2.346538  0
+Zn  Zn7  1  0.44679859  0.46801435  0.64765414  1  1.301475  0  0.672902  0.968477  0  2.354845  0
+H  H8  1  0.78926657  0.31872435  0.11002841  1  0.10847  0  0.113449  0.129582  0  0.975884  0
+H  H9  1  0.68795198  0.18435791  0.43564974  1  0.094358  0  0.113491  0.129844  0  0.976269  0
+H  H10  1  0.78625414  0.09728256  0.80932540  1  0.07134  0  0.114675  0.131631  0  0.974019  0
+H  H11  1  0.69391636  0.42390631  0.72453080  1  0.077136  0  0.114838  0.131954  0  0.973712  0
+H  H12  1  0.78726907  0.81484447  0.33012970  1  0.098343  0  0.112179  0.128886  0  0.980831  0
+H  H13  1  0.68825051  0.70093591  0.20411672  1  0.095597  0  0.112576  0.129053  0  0.978602  0
+H  H14  1  0.07139307  0.32489636  0.82413416  1  0.069953  0  0.113578  0.129587  0  0.976809  0
+H  H15  1  0.40024053  0.19446473  0.72603977  1  0.112695  0  0.113826  0.129587  0  0.976777  0
+H  H16  1  0.30906802  0.80249843  0.10570848  1  0.099974  0  0.113905  0.130592  0  0.973631  0
+H  H17  1  0.17135296  0.69409897  0.43049457  1  0.096043  0  0.113988  0.130825  0  0.975125  0
+H  H18  1  0.30311465  0.82510397  0.80669580  1  0.096  0  0.113481  0.129906  0  0.976886  0
+H  H19  1  0.17702612  0.70046531  0.71906267  1  0.089213  0  0.113261  0.129372  0  0.977431  0
+C  C20  1  0.85390098  0.14116268  0.16031724  1  1.590986  0  0.229499  0.619764  0  4.186057  0
+C  C21  1  0.79532458  0.19755167  0.21938615  1  0.068538  0  -0.010356  -0.044625  0  3.948048  0
+C  C22  1  0.76769676  0.28928637  0.18132674  1  0.026108  0  -0.083751  -0.138339  0  3.951188  0
+C  C23  1  0.71236061  0.34262314  0.23476100  1  -0.038061  0  -0.01012  0.092036  0  3.955256  0
+C  C24  1  0.68323842  0.30570639  0.32636498  1  0.057024  0  -0.010686  -0.044884  0  3.947035  0
+C  C25  1  0.71029637  0.21393329  0.36438262  1  0.008298  0  -0.083617  -0.138621  0  3.949288  0
+C  C26  1  0.76615866  0.16055961  0.31093093  1  -0.093572  0  -0.009912  0.092167  0  3.954025  0
+C  C27  1  0.62503107  0.36286390  0.38472657  1  1.59866  0  0.229522  0.619098  0  4.187881  0
+C  C28  1  0.85063130  0.14597873  0.87950317  1  1.590397  0  0.229889  0.619724  0  4.187518  0
+C  C29  1  0.79331213  0.20600999  0.82139716  1  0.03642  0  -0.01059  -0.044283  0  3.948759  0
+C  C30  1  0.76602358  0.16873794  0.79084377  1  0.04956  0  -0.082364  -0.13813  0  3.951771  0
+C  C31  1  0.71302000  0.22331619  0.73693559  1  -0.109475  0  -0.009647  0.092087  0  3.956822  0
+C  C32  1  0.68678400  0.31510110  0.71266221  1  0.076793  0  -0.010711  -0.045053  0  3.952162  0
+C  C33  1  0.71417049  0.35241054  0.74306371  1  0.043766  0  -0.082489  -0.138112  0  3.948773  0
+C  C34  1  0.76711552  0.29781046  0.79713581  1  -0.04015  0  -0.009576  0.09212  0  3.956017  0
+C  C35  1  0.62892061  0.37414800  0.65509197  1  1.625982  0  0.229144  0.619226  0  4.190798  0
+C  C36  1  0.84946119  0.86915455  0.15278907  1  1.581029  0  0.230579  0.62082  0  4.187944  0
+C  C37  1  0.79135642  0.81180396  0.21124355  1  0.00843  0  -0.010687  -0.046195  0  3.951577  0
+C  C38  1  0.76560184  0.78995227  0.30247901  1  0.134711  0  -0.083296  -0.137865  0  3.949979  0
+C  C39  1  0.71244108  0.73625384  0.35766595  1  -0.159073  0  -0.009739  0.092377  0  3.956392  0
+C  C40  1  0.68420145  0.70395528  0.32295370  1  0.030633  0  -0.01015  -0.045193  0  3.951742  0
+C  C41  1  0.70985294  0.72589891  0.23174475  1  0.031662  0  -0.083346  -0.137399  0  3.951142  0
+C  C42  1  0.76306691  0.77950618  0.17658782  1  -0.052919  0  -0.010154  0.092363  0  3.956551  0
+C  C43  1  0.62682607  0.64585050  0.38096002  1  1.629317  0  0.229752  0.620119  0  4.186836  0
+C  C44  1  0.12577460  0.14668946  0.88857293  1  1.56269  0  0.228904  0.619331  0  4.190911  0
+C  C45  1  0.18327554  0.20476271  0.83159257  1  0.089969  0  -0.010073  -0.04428  0  3.949033  0
+C  C46  1  0.14341040  0.29629595  0.80332774  1  0.064022  0  -0.083549  -0.138074  0  3.949639  0
+C  C47  1  0.19599029  0.35055351  0.74786459  1  -0.049286  0  -0.009688  0.092358  0  3.954409  0
+C  C48  1  0.28844016  0.31465945  0.71951119  1  -0.004766  0  -0.010863  -0.045289  0  3.948567  0
+C  C49  1  0.32827296  0.22312978  0.74773083  1  0.073782  0  -0.082955  -0.137119  0  3.949759  0
+C  C50  1  0.27573064  0.16893592  0.80342882  1  -0.121226  0  -0.010193  0.091379  0  3.954957  0
+C  C51  1  0.34684039  0.37166836  0.65971201  1  1.565381  0  0.229262  0.619567  0  4.187522  0
+C  C52  1  0.13008240  0.86608483  0.15517183  1  1.568292  0  0.230485  0.619864  0  4.187842  0
+C  C53  1  0.18649279  0.80570641  0.21423602  1  0.072512  0  -0.011111  -0.045477  0  3.950589  0
+C  C54  1  0.27879107  0.77897956  0.17681107  1  0.0601  0  -0.083162  -0.138911  0  3.949987  0
+C  C55  1  0.33174294  0.72246486  0.23069312  1  -0.082361  0  -0.009847  0.092302  0  3.954819  0
+C  C56  1  0.29386492  0.69171706  0.32203567  1  0.022077  0  -0.010643  -0.044441  0  3.948337  0
+C  C57  1  0.20155650  0.71774981  0.35940712  1  0.018301  0  -0.083155  -0.139117  0  3.952216  0
+C  C58  1  0.14860132  0.77444873  0.30554739  1  -0.082671  0  -0.009735  0.092125  0  3.957263  0
+C  C59  1  0.35039028  0.63458880  0.38119468  1  1.590485  0  0.229858  0.619831  0  4.184615  0
+C  C60  1  0.12524827  0.87227944  0.87606687  1  1.572823  0  0.230111  0.621131  0  4.184924  0
+C  C61  1  0.18382928  0.81581419  0.81721983  1  0.062109  0  -0.010911  -0.045946  0  3.953123  0
+C  C62  1  0.27553109  0.79752548  0.78779708  1  0.040175  0  -0.083616  -0.138794  0  3.952031  0
+C  C63  1  0.33120982  0.74382144  0.73472534  1  -0.05651  0  -0.010112  0.091899  0  3.960211  0
+C  C64  1  0.29640590  0.70858755  0.70968402  1  0.001474  0  -0.010936  -0.045585  0  3.952848  0
+C  C65  1  0.20465117  0.72757452  0.73842390  1  0.040347  0  -0.083243  -0.137634  0  3.950407  0
+C  C66  1  0.14899787  0.78070713  0.79205000  1  -0.096815  0  -0.010209  0.091768  0  3.957229  0
+C  C67  1  0.35474182  0.64979472  0.65313105  1  1.627821  0  0.229765  0.620365  0  4.189815  0
+Br  Br68  1  0.67556323  0.46724740  0.18137430  1  -0.057974  0  0.016769  -0.0725  0  1.36551  0
+Br  Br69  1  0.80227218  0.03587552  0.36387328  1  -0.057944  0  0.016621  -0.072714  0  1.356973  0
+Br  Br70  1  0.67580168  0.17148291  0.69658244  1  -0.065703  0  0.017599  -0.071777  0  1.315546  0
+Br  Br71  1  0.80373145  0.34972869  0.83792269  1  -0.063084  0  0.017912  -0.070962  0  1.314395  0
+Br  Br72  1  0.67889177  0.70662576  0.48152627  1  -0.055595  0  0.016733  -0.071029  0  1.36167  0
+Br  Br73  1  0.79705987  0.80857784  0.05272517  1  -0.04745  0  0.016876  -0.071218  0  1.351069  0
+Br  Br74  1  0.14019323  0.47486744  0.70992943  1  -0.059985  0  0.016911  -0.071832  0  1.311235  0
+Br  Br75  1  0.33151934  0.04452772  0.83988204  1  -0.055761  0  0.01753  -0.071068  0  1.313177  0
+Br  Br76  1  0.45719247  0.68718430  0.17854903  1  -0.059965  0  0.016859  -0.072389  0  1.364292  0
+Br  Br77  1  0.02316240  0.80979007  0.35783669  1  -0.046045  0  0.017588  -0.071174  0  1.35677  0
+Br  Br78  1  0.45581003  0.71867620  0.69635105  1  -0.050256  0  0.016398  -0.072165  0  1.360902  0
+Br  Br79  1  0.02442684  0.80582567  0.83025038  1  -0.04591  0  0.016453  -0.072057  0  1.354062  0
+O  O80  1  0.98945163  0.00666334  0.01907156  1  -1.195859  0  -0.569654  -1.035698  0  2.509895  0
+O  O81  1  0.93702121  0.11863873  0.14243344  1  -1.167042  0  -0.305277  -0.531542  0  2.308785  0
+O  O82  1  0.81348390  0.12345989  0.13294126  1  -1.160128  0  -0.306181  -0.532351  0  2.323032  0
+O  O83  1  0.54199376  0.37866450  0.40959233  1  -1.166919  0  -0.305633  -0.530387  0  2.304688  0
+O  O84  1  0.66557027  0.38853331  0.40412694  1  -1.15711  0  -0.305466  -0.533116  0  2.327671  0
+O  O85  1  0.93368349  0.12295374  0.84016604  1  -1.159513  0  -0.305871  -0.53129  0  2.320107  0
+O  O86  1  0.81025924  0.12311191  0.96175359  1  -1.154127  0  -0.305081  -0.531162  0  2.315918  0
+O  O87  1  0.54597185  0.39604728  0.69514577  1  -1.166048  0  -0.305514  -0.530409  0  2.321314  0
+O  O88  1  0.66869807  0.39660815  0.57274563  1  -1.156364  0  -0.305434  -0.531376  0  2.319262  0
+O  O89  1  0.93247875  0.82891336  0.13197481  1  -1.162665  0  -0.304413  -0.530042  0  2.321241  0
+O  O90  1  0.80973578  0.95188386  0.13151945  1  -1.148626  0  -0.305508  -0.531412  0  2.317491  0
+O  O91  1  0.54365227  0.68516460  0.40228518  1  -1.150197  0  -0.304343  -0.530174  0  2.319913  0
+O  O92  1  0.66743123  0.56326763  0.40106473  1  -1.170222  0  -0.304632  -0.530607  0  2.317041  0
+O  O93  1  0.10223904  0.12651064  0.84696141  1  -1.145691  0  -0.306399  -0.532069  0  2.326896  0
+O  O94  1  0.10570854  0.12480732  0.97131250  1  -1.164155  0  -0.305505  -0.533037  0  2.308892  0
+O  O95  1  0.36772487  0.39877107  0.69760751  1  -1.141738  0  -0.306112  -0.532322  0  2.323248  0
+O  O96  1  0.37090860  0.38522309  0.57783474  1  -1.144315  0  -0.305664  -0.532483  0  2.308026  0
+O  O97  1  0.10928596  0.82794409  0.12824789  1  -1.161951  0  -0.307096  -0.532646  0  2.321014  0
+O  O98  1  0.11023941  0.94845108  0.13707692  1  -1.145902  0  -0.304851  -0.530846  0  2.308863  0
+O  O99  1  0.37118722  0.67648554  0.40383928  1  -1.1601  0  -0.307448  -0.53443  0  2.325573  0
+O  O100  1  0.37025216  0.55160700  0.40352005  1  -1.132226  0  -0.304461  -0.529508  0  2.30592  0
+O  O101  1  0.10620855  0.95514140  0.83796468  1  -1.148369  0  -0.305507  -0.5296  0  2.314638  0
+O  O102  1  0.10227188  0.83123203  0.95808286  1  -1.158841  0  -0.305681  -0.532929  0  2.322883  0
+O  O103  1  0.37980648  0.56769021  0.69400007  1  -1.162197  0  -0.305353  -0.530487  0  2.321176  0
+O  O104  1  0.37123235  0.68767138  0.57062496  1  -1.151742  0  -0.3051  -0.530234  0  2.313633  0
+O  O105  1  0.48900240  0.50585492  0.51822927  1  -1.198478  0  -0.569932  -1.035659  0  2.509979  0

qmof_database/relaxed_structures/qmof-15ff44b.cif

@@ -0,0 +1,166 @@
+# generated using pymatgen
+data_CdH21C23N3O11
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.46530704
+_cell_length_b   11.42862069
+_cell_length_c   12.49100000
+_cell_angle_alpha   109.21929719
+_cell_angle_beta   112.48793762
+_cell_angle_gamma   102.37271775
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH21C23N3O11
+_chemical_formula_sum   'Cd2 H42 C46 N6 O22'
+_cell_volume   1200.27631692
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cd  Cd0  1  0.63926222  0.94742571  0.23666525  1  0  1.203134  0  1.599618  0  0  1.020003  0  2.046587  0  0  1.076743  0  1.989657  0  1.293382  0  0.773028  0.97523  0  2.08905  0
+Cd  Cd1  1  0.36072513  0.05257237  0.76331899  1  0  1.203156  0  1.599504  0  0  1.020043  0  2.046454  0  0  1.07678  0  1.989522  0  1.2934  0  0.773026  0.975266  0  2.088922  0
+H  H2  1  0.62556096  0.34323588  0.28336422  1  0  0.109969  0  0.9479  0  0  0.119149  0  1.015095  0  0  0.121512  0  1.013195  0  0.140403  0  0.119445  0.117358  0  1.016517  0
+H  H3  1  0.37444202  0.65676723  0.71663455  1  0  0.110026  0  0.947874  0  0  0.119183  0  1.015098  0  0  0.121547  0  1.013198  0  0.140414  0  0.119444  0.117388  0  1.016524  0
+H  H4  1  0.66583345  0.44230468  0.44511385  1  0  0.108463  0  0.914673  0  0  0.121707  0  0.973577  0  0  0.123658  0  0.971964  0  0.105548  0  0.119288  0.120225  0  0.974815  0
+H  H5  1  0.33416464  0.55770146  0.55487946  1  0  0.108484  0  0.914692  0  0  0.121784  0  0.973498  0  0  0.123733  0  0.971889  0  0.106617  0  0.119311  0.120307  0  0.974723  0
+H  H6  1  0.23391250  0.72343867  0.11509071  1  0  0.135224  0  0.941244  0  0  0.137557  0  1.011454  0  0  0.141858  0  1.007415  0  0.155183  0  0.119266  0.13439  0  1.014345  0
+H  H7  1  0.76609823  0.27655137  0.88490260  1  0  0.135146  0  0.941245  0  0  0.137485  0  1.011462  0  0  0.141782  0  1.007437  0  0.155136  0  0.119218  0.1343  0  1.014372  0
+H  H8  1  0.97276326  0.21729223  0.21471780  1  0  0.136612  0  0.958793  0  0  0.140874  0  1.028126  0  0  0.145467  0  1.024055  0  0.153391  0  0.111499  0.137499  0  1.031132  0
+H  H9  1  0.02723323  0.78270787  0.78530040  1  0  0.136689  0  0.958763  0  0  0.141002  0  1.028018  0  0  0.145599  0  1.023945  0  0.15314  0  0.111551  0.137625  0  1.031025  0
+H  H10  1  0.18632017  0.93680840  0.24627063  1  0  0.121771  0  0.959144  0  0  0.126487  0  1.030784  0  0  0.130591  0  1.027082  0  0.131433  0  0.109166  0.123606  0  1.03359  0
+H  H11  1  0.81369845  0.06319975  0.75374347  1  0  0.121765  0  0.959142  0  0  0.12645  0  1.030803  0  0  0.130569  0  1.027085  0  0.131346  0  0.109136  0.123571  0  1.033608  0
+H  H12  1  0.92200798  0.58968926  0.60891990  1  0  0.09455  0  0.938417  0  0  0.100979  0  1.012795  0  0  0.103087  0  1.01126  0  0.117236  0  0.11632  0.099325  0  1.014074  0
+H  H13  1  0.07798566  0.41032090  0.39107800  1  0  0.094524  0  0.938449  0  0  0.101  0  1.012818  0  0  0.103113  0  1.011273  0  0.117243  0  0.116274  0.099346  0  1.014095  0
+H  H14  1  0.91811054  0.68617894  0.52097542  1  0  0.097631  0  0.917648  0  0  0.116248  0  0.968682  0  0  0.116538  0  0.970153  0  0.103748  0  0.121668  0.115923  0  0.967782  0
+H  H15  1  0.08189343  0.31383122  0.47902179  1  0  0.09761  0  0.917555  0  0  0.116222  0  0.968634  0  0  0.11651  0  0.970105  0  0.103877  0  0.121627  0.115896  0  0.967737  0
+H  H16  1  0.82072902  0.27382635  0.32862110  1  0  0.11437  0  0.912642  0  0  0.124764  0  0.978516  0  0  0.126531  0  0.977168  0  0.153075  0  0.125376  0.123215  0  0.98007  0
+H  H17  1  0.17926585  0.72617476  0.67137607  1  0  0.114422  0  0.912702  0  0  0.124829  0  0.978536  0  0  0.126581  0  0.977219  0  0.153106  0  0.125412  0.123297  0  0.980046  0
+H  H18  1  0.86125664  0.34293299  0.49442484  1  0  0.104098  0  0.922465  0  0  0.114305  0  0.987667  0  0  0.116125  0  0.986505  0  0.09216  0  0.11742  0.112929  0  0.988637  0
+H  H19  1  0.13874690  0.65707616  0.50558073  1  0  0.10416  0  0.922487  0  0  0.114414  0  0.987623  0  0  0.116192  0  0.986508  0  0.092045  0  0.117435  0.113034  0  0.988597  0
+H  H20  1  0.39366545  0.28436115  0.21566023  1  0  0.116266  0  0.965121  0  0  0.126968  0  1.028226  0  0  0.130233  0  1.026117  0  0.08714  0  0.109093  0.124612  0  1.029716  0
+H  H21  1  0.60632688  0.71564599  0.78434594  1  0  0.116175  0  0.965195  0  0  0.126869  0  1.028314  0  0  0.130136  0  1.026207  0  0.08712  0  0.109082  0.124541  0  1.029772  0
+H  H22  1  0.12217949  0.23928459  0.00235745  1  0  0.123636  0  0.949219  0  0  0.135048  0  1.002934  0  0  0.137834  0  1.003654  0  0.107193  0  0.111853  0.133034  0  1.002591  0
+H  H23  1  0.87780435  0.76070544  0.99764566  1  0  0.123649  0  0.949142  0  0  0.135114  0  1.002787  0  0  0.1379  0  1.003503  0  0.107188  0  0.111869  0.1331  0  1.002443  0
+H  H24  1  0.66073218  0.67378352  0.51041872  1  0  0.111655  0  0.956513  0  0  0.120548  0  1.01892  0  0  0.122691  0  1.020069  0  0.090832  0  0.108989  0.118906  0  1.018356  0
+H  H25  1  0.33925695  0.32621155  0.48956999  1  0  0.111649  0  0.95652  0  0  0.120547  0  1.018935  0  0  0.122685  0  1.020091  0  0.090867  0  0.10897  0.118906  0  1.01837  0
+H  H26  1  0.09002983  0.31476405  0.83259303  1  0  0.120512  0  0.945555  0  0  0.123663  0  1.015011  0  0  0.12801  0  1.010812  0  0.149353  0  0.109769  0.120459  0  1.018086  0
+H  H27  1  0.90997712  0.68521492  0.16740935  1  0  0.120484  0  0.945646  0  0  0.123613  0  1.015118  0  0  0.127956  0  1.010919  0  0.149431  0  0.109815  0.120412  0  1.018187  0
+H  H28  1  0.60349974  0.44624328  0.13078787  1  0  0.110038  0  0.972878  0  0  0.117998  0  1.038835  0  0  0.121132  0  1.03759  0  0.129606  0  0.108776  0.115611  0  1.040088  0
+H  H29  1  0.39650427  0.55375984  0.86920403  1  0  0.110011  0  0.972946  0  0  0.117976  0  1.038882  0  0  0.121109  0  1.037638  0  0.129688  0  0.108777  0.115597  0  1.040126  0
+H  H30  1  0.57990766  0.64237836  0.08581542  1  0  0.079237  0  0.949189  0  0  0.089411  0  1.012107  0  0  0.091315  0  1.010849  0  0.103173  0  0.116983  0.088082  0  1.012903  0
+H  H31  1  0.42009206  0.35762677  0.91418291  1  0  0.079199  0  0.949209  0  0  0.089476  0  1.012019  0  0  0.091381  0  1.010758  0  0.103255  0  0.116958  0.088135  0  1.01283  0
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+O  O104  1  0.51248325  0.11489062  0.19177198  1  0  -0.6681  0  1.955587  0  0  -0.604817  0  2.178283  0  0  -0.631758  0  2.166946  0  -1.193321  0  -0.32573  -0.584494  0  2.18646  0
+O  O105  1  0.48751058  0.88511049  0.80821685  1  0  -0.668145  0  1.955728  0  0  -0.604831  0  2.178413  0  0  -0.631759  0  2.167045  0  -1.193611  0  -0.325698  -0.584517  0  2.186618  0
+O  O106  1  0.96324168  0.92358581  0.30774498  1  0  -0.631342  0  1.909927  0  0  -0.580715  0  2.121499  0  0  -0.604827  0  2.111871  0  -1.170075  0  -0.325606  -0.562793  0  2.127028  0
+O  O107  1  0.03679576  0.07646561  0.69233062  1  0  -0.631528  0  1.909971  0  0  -0.580939  0  2.121552  0  0  -0.605051  0  2.111925  0  -1.170023  0  -0.325645  -0.563014  0  2.127083  0
+O  O108  1  0.19958216  0.69003402  0.88766839  1  0  -0.622221  0  1.930641  0  0  -0.566208  0  2.146552  0  0  -0.588579  0  2.135492  0  -1.19076  0  -0.324421  -0.550639  0  2.153782  0
+O  O109  1  0.80042567  0.30994696  0.11232367  1  0  -0.622227  0  1.93105  0  0  -0.566214  0  2.146925  0  0  -0.588581  0  2.135859  0  -1.190634  0  -0.324466  -0.550645  0  2.154159  0
+O  O110  1  0.82605254  0.02328242  0.20851152  1  0  -0.650219  0  2.019941  0  0  -0.57529  0  2.26994  0  0  -0.607014  0  2.258105  0  -1.144911  0  -0.338126  -0.551604  0  2.278073  0
+O  O111  1  0.17393284  0.97666837  0.79145544  1  0  -0.650196  0  2.01995  0  0  -0.575277  0  2.269965  0  0  -0.606987  0  2.258099  0  -1.145303  0  -0.338024  -0.551596  0  2.278104  0
+O  O112  1  0.80660492  0.08325301  0.47562230  1  0  -0.846686  0  1.819322  0  0  -0.789698  0  1.997364  0  0  -0.810038  0  1.962603  0  -1.259815  0  -0.588951  -0.775099  0  2.02251  0
+O  O113  1  0.19339942  0.91677225  0.52437076  1  0  -0.846533  0  1.819316  0  0  -0.789568  0  1.99743  0  0  -0.809891  0  1.962617  0  -1.260034  0  -0.588868  -0.774959  0  2.022606  0
+O  O114  1  0.32336789  0.65397177  0.40904031  1  0  -0.372918  0  1.758862  0  0  -0.363148  0  1.980449  0  0  -0.372451  0  1.974376  0  -0.472639  0  -0.136686  -0.35694  0  1.984509  0
+O  O115  1  0.67661698  0.34601826  0.59095272  1  0  -0.372862  0  1.758985  0  0  -0.363087  0  1.98055  0  0  -0.372392  0  1.974471  0  -0.472809  0  -0.136596  -0.356873  0  1.984607  0
+O  O116  1  0.24079549  0.77785154  0.32048578  1  0  -0.372954  0  1.814022  0  0  -0.336884  0  2.025383  0  0  -0.351347  0  2.018747  0  -0.487952  0  -0.111593  -0.327315  0  2.030082  0
+O  O117  1  0.75918966  0.22214152  0.67949464  1  0  -0.37295  0  1.813969  0  0  -0.336862  0  2.025277  0  0  -0.35131  0  2.018617  0  -0.487809  0  -0.111576  -0.3273  0  2.029989  0

qmof_database/relaxed_structures/qmof-20541f6.cif

@@ -0,0 +1,67 @@
+# generated using pymatgen
+data_NpH8C4Cl2O3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.31850133
+_cell_length_b   7.31388994
+_cell_length_c   8.66974041
+_cell_angle_alpha   75.16259764
+_cell_angle_beta   75.18472490
+_cell_angle_gamma   86.48990422
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   NpH8C4Cl2O3
+_chemical_formula_sum   'Np2 H16 C8 Cl4 O6'
+_cell_volume   433.67147036
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Np  Np0  1  0.44117157  0.55884143  0.75014695  1  1.80169  2.178636  1.179492  4.848192  1.155
+Np  Np1  1  0.55915076  0.44074432  0.25005164  1  1.803175  2.179005  1.177784  4.850433  1.154
+H  H2  1  0.35904155  0.03370430  0.60136871  1  0.11286  0.08338  -0.000872  1.020231  -0.001
+H  H3  1  0.96652374  0.64096506  0.89859523  1  0.112756  0.083034  -0.000872  1.020333  -0.001
+H  H4  1  0.64081739  0.96644164  0.39868462  1  0.113525  0.084237  -0.000883  1.019467  -0.001
+H  H5  1  0.03324242  0.35924304  0.10125700  1  0.113458  0.084133  -0.000886  1.019392  -0.001
+H  H6  1  0.28576652  0.02480501  0.81677721  1  0.108922  0.082258  -0.001292  0.994709  -0.001
+H  H7  1  0.97558138  0.71442035  0.68310282  1  0.108945  0.082149  -0.001294  0.994241  -0.001
+H  H8  1  0.71448806  0.97512152  0.18322243  1  0.109646  0.082063  -0.001283  0.993713  -0.001
+H  H9  1  0.02458239  0.28541673  0.31679684  1  0.109747  0.08199  -0.001284  0.993773  -0.001
+H  H10  1  0.04649928  0.11294543  0.56358690  1  0.094044  0.098914  -0.000157  0.99928  0.0
+H  H11  1  0.88755081  0.95392502  0.93614614  1  0.093958  0.099037  -0.000157  0.999227  0.0
+H  H12  1  0.95361052  0.88873559  0.43659658  1  0.094176  0.099825  -0.00016  0.998547  0.0
+H  H13  1  0.11086039  0.04604942  0.06353722  1  0.094047  0.099734  -0.00016  0.998993  0.0
+H  H14  1  0.04008670  0.22826782  0.72194212  1  0.103145  0.122369  -0.000224  0.987683  0.0
+H  H15  1  0.77227241  0.96031891  0.77774775  1  0.103029  0.122479  -0.000223  0.988003  0.0
+H  H16  1  0.95979906  0.77175309  0.27935135  1  0.103725  0.123592  -0.000229  0.987239  0.0
+H  H17  1  0.22771609  0.03991188  0.22087803  1  0.103524  0.123256  -0.000229  0.987272  0.0
+C  C18  1  0.24224161  0.99880986  0.71194470  1  -0.057884  0.034143  -0.000915  3.794626  0.0
+C  C19  1  0.00146000  0.75790769  0.78800101  1  -0.057744  0.034714  -0.000914  3.794007  0.0
+C  C20  1  0.75765429  0.00127408  0.28814742  1  -0.057371  0.035083  -0.000922  3.792206  0.0
+C  C21  1  0.99846196  0.24224116  0.21183064  1  -0.057492  0.034819  -0.000921  3.792127  0.0
+C  C22  1  0.05582368  0.09092249  0.69141045  1  -0.164105  -0.175721  -0.000554  3.898315  0.0
+C  C23  1  0.90951400  0.94454002  0.80835461  1  -0.163939  -0.176021  -0.000557  3.898849  0.0
+C  C24  1  0.94408408  0.90956178  0.30895134  1  -0.164808  -0.176253  -0.000589  3.899103  0.0
+C  C25  1  0.09002956  0.05557270  0.19117093  1  -0.164644  -0.176197  -0.000586  3.89901  0.0
+Cl  Cl26  1  0.66025638  0.34861790  0.94210099  1  -0.230991  -0.555077  -0.02731  1.238691  -0.024
+Cl  Cl27  1  0.65135809  0.33973762  0.55798039  1  -0.231052  -0.555364  -0.027239  1.237814  -0.024
+Cl  Cl28  1  0.34944229  0.66012169  0.05391969  1  -0.232115  -0.555593  -0.027205  1.233582  -0.024
+Cl  Cl29  1  0.33988029  0.65039552  0.44616450  1  -0.232209  -0.555678  -0.027242  1.232692  -0.024
+O  O30  1  0.61602099  0.74057770  0.66860918  1  -0.721495  -0.634018  -0.048745  1.969785  -0.045
+O  O31  1  0.25966656  0.38368447  0.83165308  1  -0.721328  -0.634166  -0.048795  1.969185  -0.045
+O  O32  1  0.38456798  0.25864948  0.32426617  1  -0.721587  -0.634459  -0.048712  1.967602  -0.045
+O  O33  1  0.74091659  0.61563110  0.17565163  1  -0.721663  -0.634314  -0.048692  1.968791  -0.045
+O  O34  1  0.20632743  0.79377610  0.75006096  1  -0.291464  -0.292775  -0.018492  2.609712  -0.018
+O  O35  1  0.79353863  0.20636285  0.24999120  1  -0.292485  -0.293214  -0.018681  2.61285  -0.018

qmof_database/relaxed_structures/qmof-20db4c0.cif

@@ -0,0 +1,163 @@
+# generated using pymatgen
+data_CaH12(C3O5)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.71867334
+_cell_length_b   11.43019081
+_cell_length_c   14.80273812
+_cell_angle_alpha   89.99971668
+_cell_angle_beta   89.99993946
+_cell_angle_gamma   90.00013887
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CaH12(C3O5)2
+_chemical_formula_sum   'Ca4 H48 C24 O40'
+_cell_volume   1136.78690703
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Ca  Ca0  1  0.00126216  0.99999302  0.25000249  1  0  1.503196  0  1.111495  0  0  1.364451  0  1.459333  0  0  1.407377  0  1.415184  0  0  0.84597  1.332275  0  1.490538  0
+Ca  Ca1  1  0.49873926  0.50000257  0.74999864  1  0  1.503107  0  1.111593  0  0  1.364383  0  1.459361  0  0  1.407304  0  1.415216  0  0  0.845981  1.332204  0  1.490573  0
+Ca  Ca2  1  0.99871731  0.00000320  0.75000149  1  0  1.503202  0  1.111501  0  0  1.364373  0  1.459488  0  0  1.407295  0  1.415348  0  0  0.845964  1.332191  0  1.490697  0
+Ca  Ca3  1  0.50126998  0.50000589  0.25000196  1  0  1.503096  0  1.111585  0  0  1.364331  0  1.45941  0  0  1.407253  0  1.415268  0  0  0.84599  1.33216  0  1.490628  0
+H  H4  1  0.34838552  0.99632139  0.48921152  1  0  0.077063  0  0.932311  0  0  0.080438  0  1.000258  0  0  0.083343  0  0.996992  0  0  0.11187  0.078317  0  1.002797  0
+H  H5  1  0.34838723  0.00367805  0.01078979  1  0  0.077126  0  0.932199  0  0  0.080573  0  1.000182  0  0  0.083484  0  0.996908  0  0  0.111885  0.078449  0  1.002728  0
+H  H6  1  0.15161886  0.49632873  0.51078760  1  0  0.077067  0  0.93218  0  0  0.080517  0  1.00019  0  0  0.083429  0  0.996929  0  0  0.111923  0.078395  0  1.002735  0
+H  H7  1  0.15159314  0.50368056  0.98920178  1  0  0.077116  0  0.932194  0  0  0.080493  0  1.0002  0  0  0.0834  0  0.996934  0  0  0.11189  0.078373  0  1.002744  0
+H  H8  1  0.65160437  0.00366257  0.51078841  1  0  0.077133  0  0.932132  0  0  0.080541  0  1.000215  0  0  0.083448  0  0.996949  0  0  0.111928  0.078422  0  1.002758  0
+H  H9  1  0.65159522  0.99632778  0.98921149  1  0  0.077045  0  0.932303  0  0  0.080497  0  1.000366  0  0  0.083405  0  0.997106  0  0  0.111876  0.078376  0  1.002913  0
+H  H10  1  0.84840676  0.50367885  0.48920895  1  0  0.077091  0  0.932062  0  0  0.080523  0  1.00012  0  0  0.083434  0  0.996854  0  0  0.111888  0.078402  0  1.002664  0
+H  H11  1  0.84838038  0.49632616  0.01078531  1  0  0.077155  0  0.932268  0  0  0.080526  0  1.000209  0  0  0.083435  0  0.996941  0  0  0.111919  0.078404  0  1.002754  0
+H  H12  1  0.05828972  0.12813974  0.51405598  1  0  0.06301  0  0.911554  0  0  0.071535  0  0.974853  0  0  0.072663  0  0.973461  0  0  0.1197  0.070616  0  0.976096  0
+H  H13  1  0.05828275  0.87185812  0.98594089  1  0  0.062952  0  0.911598  0  0  0.071471  0  0.974889  0  0  0.072608  0  0.973485  0  0  0.119663  0.070549  0  0.976131  0
+H  H14  1  0.44174206  0.62814560  0.48593983  1  0  0.063007  0  0.91129  0  0  0.071531  0  0.97462  0  0  0.07267  0  0.973206  0  0  0.119654  0.070605  0  0.975874  0
+H  H15  1  0.44170445  0.37186003  0.01405533  1  0  0.062978  0  0.911405  0  0  0.071507  0  0.974745  0  0  0.072646  0  0.973335  0  0  0.119705  0.070581  0  0.975989  0
+H  H16  1  0.94172250  0.87185297  0.48594732  1  0  0.062984  0  0.911573  0  0  0.0715  0  0.974864  0  0  0.072631  0  0.973472  0  0  0.119659  0.070578  0  0.976105  0
+H  H17  1  0.94170565  0.12814334  0.01405971  1  0  0.062957  0  0.911534  0  0  0.071482  0  0.974828  0  0  0.072619  0  0.97342  0  0  0.11966  0.070558  0  0.976075  0
+H  H18  1  0.55830291  0.37184974  0.51405604  1  0  0.062928  0  0.911287  0  0  0.071481  0  0.974644  0  0  0.072616  0  0.97322  0  0  0.119634  0.070548  0  0.975887  0
+H  H19  1  0.55828097  0.62815106  0.98594324  1  0  0.062948  0  0.911362  0  0  0.071473  0  0.974728  0  0  0.072613  0  0.973313  0  0  0.119628  0.070551  0  0.97597  0
+H  H20  1  0.33832091  0.91404066  0.33445044  1  0  0.385426  0  0.845391  0  0  0.367259  0  0.906657  0  0  0.376403  0  0.896063  0  0  0.331207  0.360685  0  0.91436  0
+H  H21  1  0.33830798  0.08595790  0.16554951  1  0  0.385376  0  0.845517  0  0  0.367195  0  0.906778  0  0  0.376336  0  0.896193  0  0  0.331178  0.36062  0  0.914483  0
+H  H22  1  0.16168889  0.41404878  0.66555237  1  0  0.385398  0  0.845456  0  0  0.367199  0  0.906733  0  0  0.376339  0  0.896148  0  0  0.331206  0.360627  0  0.914435  0
+H  H23  1  0.16167887  0.58595701  0.83444106  1  0  0.385443  0  0.845324  0  0  0.367301  0  0.906569  0  0  0.376446  0  0.895972  0  0  0.331215  0.360728  0  0.914273  0
+H  H24  1  0.66165856  0.08595205  0.66554138  1  0  0.385407  0  0.845371  0  0  0.367205  0  0.906681  0  0  0.376348  0  0.896086  0  0  0.331154  0.360634  0  0.91438  0
+H  H25  1  0.66165810  0.91404706  0.83445649  1  0  0.385369  0  0.845402  0  0  0.367231  0  0.90663  0  0  0.376375  0  0.89603  0  0  0.331133  0.360654  0  0.914341  0
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+O  O103  1  0.10448500  0.29219168  0.93386650  1  0  -0.583651  0  1.971727  0  0  -0.541054  0  2.199912  0  0  -0.564712  0  2.189457  0  0  -0.30897  -0.524681  0  2.206624  0
+O  O104  1  0.60453507  0.79219253  0.56614490  1  0  -0.583547  0  1.973394  0  0  -0.540923  0  2.201424  0  0  -0.564564  0  2.190958  0  0  -0.308869  -0.524577  0  2.208163  0
+O  O105  1  0.60450457  0.20780567  0.93386314  1  0  -0.583344  0  1.972902  0  0  -0.540759  0  2.200993  0  0  -0.564406  0  2.190521  0  0  -0.308782  -0.524404  0  2.207709  0
+O  O106  1  0.89550025  0.29219263  0.43386553  1  0  -0.583408  0  1.97226  0  0  -0.540854  0  2.200285  0  0  -0.564512  0  2.189819  0  0  -0.308883  -0.5245  0  2.207012  0
+O  O107  1  0.89550192  0.70780540  0.06613748  1  0  -0.583505  0  1.971951  0  0  -0.540851  0  2.200115  0  0  -0.564528  0  2.189654  0  0  -0.308858  -0.524468  0  2.206836  0
+O  O108  1  0.78836641  0.83983046  0.28912709  1  0  -0.869097  0  1.754838  0  0  -0.817416  0  1.934962  0  0  -0.837057  0  1.90188  0  0  -0.618857  -0.803274  0  1.958148  0
+O  O109  1  0.78840448  0.16017101  0.21087734  1  0  -0.869561  0  1.754367  0  0  -0.817832  0  1.934475  0  0  -0.837478  0  1.90139  0  0  -0.61901  -0.803674  0  1.957719  0
+O  O110  1  0.71161265  0.33982870  0.71087978  1  0  -0.869474  0  1.754531  0  0  -0.817748  0  1.934592  0  0  -0.837398  0  1.901506  0  0  -0.618992  -0.803593  0  1.957873  0
+O  O111  1  0.71162105  0.66017919  0.78912076  1  0  -0.869532  0  1.754377  0  0  -0.817792  0  1.934475  0  0  -0.837439  0  1.901391  0  0  -0.619062  -0.803638  0  1.957721  0
+O  O112  1  0.21159521  0.16017188  0.71087757  1  0  -0.869479  0  1.754365  0  0  -0.81773  0  1.934518  0  0  -0.837375  0  1.901436  0  0  -0.618956  -0.803577  0  1.957722  0
+O  O113  1  0.21160030  0.83984357  0.78912191  1  0  -0.86916  0  1.754585  0  0  -0.817418  0  1.934776  0  0  -0.837068  0  1.901699  0  0  -0.618814  -0.803262  0  1.957876  0
+O  O114  1  0.28838171  0.66017013  0.28912623  1  0  -0.869388  0  1.754384  0  0  -0.817671  0  1.934591  0  0  -0.83732  0  1.901512  0  0  -0.618923  -0.803519  0  1.957701  0
+O  O115  1  0.28841349  0.33983277  0.21087849  1  0  -0.869488  0  1.754396  0  0  -0.817745  0  1.934545  0  0  -0.837395  0  1.901459  0  0  -0.618959  -0.80359  0  1.95774  0

qmof_database/relaxed_structures/qmof-2168cb9.cif

@@ -0,0 +1,123 @@
+# generated using pymatgen
+data_TlH6C6(NCl)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.71369798
+_cell_length_b   11.65072907
+_cell_length_c   11.75656207
+_cell_angle_alpha   89.99996564
+_cell_angle_beta   89.99996152
+_cell_angle_gamma   92.82864935
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   TlH6C6(NCl)3
+_chemical_formula_sum   'Tl4 H24 C24 N12 Cl12'
+_cell_volume   1055.27731353
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Tl  Tl0  1  0.98172161  0.26089610  0.73767199  1  0  1.080349  0  2.436785  0  0  0.93718  0  2.922948  0  0  0.996641  0  2.894632  0  0  0.522757  0.890143  0  2.954567  0
+Tl  Tl1  1  0.51827761  0.23910383  0.23767219  1  0  1.080325  0  2.436808  0  0  0.937159  0  2.922976  0  0  0.996627  0  2.894653  0  0  0.522751  0.890132  0  2.954577  0
+Tl  Tl2  1  0.01827945  0.73910474  0.26232817  1  0  1.080331  0  2.436811  0  0  0.937152  0  2.922992  0  0  0.996619  0  2.894665  0  0  0.522742  0.890115  0  2.95461  0
+Tl  Tl3  1  0.48172209  0.76089615  0.76232797  1  0  1.080314  0  2.436846  0  0  0.937128  0  2.923026  0  0  0.996601  0  2.894698  0  0  0.522742  0.890098  0  2.954647  0
+H  H4  1  0.32686154  0.40512942  0.84356614  1  0  0.093868  0  0.980148  0  0  0.095041  0  1.055429  0  0  0.098071  0  1.052846  0  0  0.107321  0.092873  0  1.056952  0
+H  H5  1  0.17313859  0.09487035  0.34356721  1  0  0.093848  0  0.980167  0  0  0.095026  0  1.055445  0  0  0.09806  0  1.052857  0  0  0.107315  0.092861  0  1.056965  0
+H  H6  1  0.67313816  0.59487056  0.15643316  1  0  0.093858  0  0.980174  0  0  0.095041  0  1.055444  0  0  0.09807  0  1.052859  0  0  0.107315  0.092875  0  1.056961  0
+H  H7  1  0.82686364  0.90512877  0.65643295  1  0  0.093868  0  0.980167  0  0  0.095041  0  1.055453  0  0  0.098074  0  1.052868  0  0  0.107332  0.092875  0  1.056978  0
+H  H8  1  0.31452358  0.15440725  0.59079930  1  0  0.092621  0  0.973039  0  0  0.094383  0  1.047445  0  0  0.097268  0  1.045038  0  0  0.108918  0.092186  0  1.049281  0
+H  H9  1  0.18547546  0.34559183  0.09079936  1  0  0.09265  0  0.97303  0  0  0.094406  0  1.047438  0  0  0.097291  0  1.045031  0  0  0.108928  0.092209  0  1.04927  0
+H  H10  1  0.68547599  0.84559102  0.40920086  1  0  0.092665  0  0.97299  0  0  0.094418  0  1.047401  0  0  0.0973  0  1.044994  0  0  0.108934  0.092222  0  1.049241  0
+H  H11  1  0.81452288  0.65440730  0.90919995  1  0  0.092624  0  0.973017  0  0  0.094404  0  1.047412  0  0  0.097292  0  1.045006  0  0  0.108911  0.092204  0  1.049252  0
+H  H12  1  0.65589209  0.40417601  0.84754087  1  0  0.093664  0  0.976034  0  0  0.094295  0  1.051831  0  0  0.09727  0  1.049174  0  0  0.107591  0.092029  0  1.053862  0
+H  H13  1  0.84410830  0.09582385  0.34754186  1  0  0.093645  0  0.976033  0  0  0.094307  0  1.051801  0  0  0.097283  0  1.049143  0  0  0.10759  0.09204  0  1.053843  0
+H  H14  1  0.34410891  0.59582397  0.15245843  1  0  0.093657  0  0.97603  0  0  0.094325  0  1.051799  0  0  0.097301  0  1.049141  0  0  0.107586  0.092055  0  1.053839  0
+H  H15  1  0.15589263  0.90417527  0.65245829  1  0  0.093653  0  0.976044  0  0  0.0943  0  1.051822  0  0  0.097275  0  1.049166  0  0  0.107602  0.092036  0  1.053854  0
+H  H16  1  0.64395072  0.16192973  0.58686440  1  0  0.095834  0  0.977076  0  0  0.095786  0  1.05349  0  0  0.098818  0  1.050681  0  0  0.107373  0.093623  0  1.055209  0
+H  H17  1  0.85604866  0.33807030  0.08686524  1  0  0.095849  0  0.977039  0  0  0.095794  0  1.053473  0  0  0.098826  0  1.050663  0  0  0.107378  0.093632  0  1.05518  0
+H  H18  1  0.35604891  0.83806940  0.41313490  1  0  0.09586  0  0.977031  0  0  0.095808  0  1.05345  0  0  0.09884  0  1.050641  0  0  0.107374  0.093649  0  1.055165  0
+H  H19  1  0.14395098  0.66192882  0.91313492  1  0  0.095814  0  0.977094  0  0  0.09578  0  1.053499  0  0  0.098812  0  1.05069  0  0  0.10737  0.093619  0  1.055211  0
+H  H20  1  0.80322062  0.50988580  0.66108069  1  0  0.091954  0  0.950312  0  0  0.094938  0  1.02266  0  0  0.096914  0  1.021719  0  0  0.116371  0.0926  0  1.024252  0
+H  H21  1  0.69677735  0.99011439  0.16108066  1  0  0.091959  0  0.950313  0  0  0.094942  0  1.022657  0  0  0.096917  0  1.021719  0  0  0.116377  0.092605  0  1.024245  0
+H  H22  1  0.19677778  0.49011418  0.33891862  1  0  0.091938  0  0.950316  0  0  0.094923  0  1.022668  0  0  0.096899  0  1.021727  0  0  0.116369  0.092585  0  1.024256  0
+H  H23  1  0.30322112  0.00988645  0.83891865  1  0  0.091939  0  0.950328  0  0  0.09492  0  1.022676  0  0  0.096897  0  1.021736  0  0  0.116364  0.092584  0  1.02426  0
+H  H24  1  0.81307175  0.66191820  0.50949636  1  0  0.091423  0  0.95141  0  0  0.0945  0  1.024024  0  0  0.096365  0  1.023199  0  0  0.116224  0.092282  0  1.025451  0
+H  H25  1  0.68692639  0.83808209  0.00949642  1  0  0.091391  0  0.951445  0  0  0.094485  0  1.024045  0  0  0.096349  0  1.02322  0  0  0.116236  0.09227  0  1.025462  0
+H  H26  1  0.18692795  0.33808179  0.49050380  1  0  0.091387  0  0.951422  0  0  0.094483  0  1.024011  0  0  0.096347  0  1.023185  0  0  0.116222  0.092268  0  1.025427  0
+H  H27  1  0.31307202  0.16191789  0.99050373  1  0  0.091398  0  0.951422  0  0  0.09448  0  1.024037  0  0  0.096345  0  1.023212  0  0  0.11622  0.092266  0  1.025447  0
+C  C28  1  0.39829654  0.34945687  0.78784577  1  0  0.089675  0  3.663286  0  0  0.060138  0  3.917493  0  0  0.063226  0  3.934837  0  0  0.060894  0.058427  0  3.904095  0
+C  C29  1  0.10170371  0.15054380  0.28784599  1  0  0.089698  0  3.663256  0  0  0.060155  0  3.917458  0  0  0.063239  0  3.934799  0  0  0.060919  0.058439  0  3.904069  0
+C  C30  1  0.60170445  0.65054312  0.21215353  1  0  0.089666  0  3.663328  0  0  0.060114  0  3.917555  0  0  0.063201  0  3.9349  0  0  0.060897  0.058403  0  3.904151  0
+C  C31  1  0.89829729  0.84945618  0.71215332  1  0  0.089692  0  3.663308  0  0  0.060143  0  3.917513  0  0  0.063228  0  3.934856  0  0  0.060874  0.058432  0  3.904124  0
+C  C32  1  0.39155867  0.21163504  0.64654005  1  0  0.082934  0  3.666389  0  0  0.054686  0  3.919581  0  0  0.057656  0  3.93685  0  0  0.059994  0.052734  0  3.906892  0
+C  C33  1  0.10844037  0.28836486  0.14654018  1  0  0.08286  0  3.666485  0  0  0.054626  0  3.919653  0  0  0.057594  0  3.936923  0  0  0.059961  0.052671  0  3.906961  0
+C  C34  1  0.60843967  0.78836408  0.35346096  1  0  0.082875  0  3.666349  0  0  0.054637  0  3.919545  0  0  0.057609  0  3.936812  0  0  0.05998  0.052678  0  3.90687  0
+C  C35  1  0.89155933  0.71163513  0.85345998  1  0  0.082933  0  3.666411  0  0  0.054672  0  3.919568  0  0  0.057638  0  3.93684  0  0  0.059991  0.052723  0  3.906875  0
+C  C36  1  0.57894257  0.35020348  0.78885198  1  0  0.089201  0  3.66155  0  0  0.060487  0  3.915341  0  0  0.064009  0  3.932325  0  0  0.061491  0.058275  0  3.902707  0
+C  C37  1  0.92105529  0.14979642  0.28885205  1  0  0.089234  0  3.661492  0  0  0.060502  0  3.915264  0  0  0.064024  0  3.932248  0  0  0.061503  0.058292  0  3.902642  0
+C  C38  1  0.42105713  0.64979650  0.21114818  1  0  0.089225  0  3.661524  0  0  0.060482  0  3.915306  0  0  0.064003  0  3.932291  0  0  0.061508  0.058275  0  3.902673  0
+C  C39  1  0.07894434  0.85020270  0.71114810  1  0  0.089255  0  3.661478  0  0  0.060527  0  3.915271  0  0  0.064048  0  3.932258  0  0  0.061519  0.058315  0  3.902644  0
+C  C40  1  0.57245250  0.21483857  0.64519438  1  0  0.099497  0  3.656817  0  0  0.069902  0  3.910483  0  0  0.073939  0  3.926965  0  0  0.064178  0.067593  0  3.89781  0
+C  C41  1  0.92754805  0.28516056  0.14519522  1  0  0.099529  0  3.656752  0  0  0.06994  0  3.910396  0  0  0.073977  0  3.926879  0  0  0.064211  0.067634  0  3.897712  0
+C  C42  1  0.42754843  0.78516055  0.35480578  1  0  0.099473  0  3.656839  0  0  0.069886  0  3.910492  0  0  0.073922  0  3.926975  0  0  0.064173  0.06757  0  3.897829  0
+C  C43  1  0.07245288  0.71483856  0.85480494  1  0  0.099521  0  3.656829  0  0  0.069905  0  3.910489  0  0  0.073942  0  3.926972  0  0  0.0642  0.067599  0  3.897807  0
+C  C44  1  0.89198152  0.50540241  0.58933350  1  0  0.096403  0  3.657834  0  0  0.06797  0  3.911551  0  0  0.071241  0  3.92956  0  0  0.06377  0.065503  0  3.900529  0
+C  C45  1  0.60801783  0.99459783  0.08933351  1  0  0.096419  0  3.657793  0  0  0.068009  0  3.9115  0  0  0.071279  0  3.929512  0  0  0.063798  0.065541  0  3.900474  0
+C  C46  1  0.10801812  0.49459672  0.41066665  1  0  0.096465  0  3.657744  0  0  0.068027  0  3.911469  0  0  0.071297  0  3.929478  0  0  0.063797  0.065557  0  3.900442  0
+C  C47  1  0.39198070  0.00540387  0.91066665  1  0  0.096404  0  3.657711  0  0  0.067997  0  3.911418  0  0  0.071265  0  3.92943  0  0  0.063799  0.065528  0  3.900389  0
+C  C48  1  0.89738202  0.58980641  0.50516517  1  0  0.096477  0  3.658421  0  0  0.067475  0  3.912735  0  0  0.070765  0  3.930876  0  0  0.06386  0.064984  0  3.901616  0
+C  C49  1  0.60261612  0.91019388  0.00516437  1  0  0.096548  0  3.658425  0  0  0.067526  0  3.91276  0  0  0.070816  0  3.930902  0  0  0.063877  0.065027  0  3.901641  0
+C  C50  1  0.10261632  0.41019271  0.49483499  1  0  0.096549  0  3.658346  0  0  0.067538  0  3.912669  0  0  0.070829  0  3.930808  0  0  0.063886  0.065048  0  3.901538  0
+C  C51  1  0.39738235  0.08980696  0.99483493  1  0  0.096562  0  3.658395  0  0  0.06755  0  3.91273  0  0  0.070839  0  3.930873  0  0  0.063895  0.06505  0  3.901602  0
+N  N52  1  0.30653280  0.27826406  0.71840375  1  0  -0.267123  0  3.237066  0  0  -0.198396  0  3.489512  0  0  -0.215291  0  3.513792  0  0  -0.282568  -0.18554  0  3.471511  0
+N  N53  1  0.19346617  0.22173579  0.21840388  1  0  -0.267104  0  3.237099  0  0  -0.198381  0  3.48954  0  0  -0.215278  0  3.513823  0  0  -0.282572  -0.185527  0  3.471544  0
+N  N54  1  0.69346814  0.72173506  0.28159556  1  0  -0.267098  0  3.23703  0  0  -0.198364  0  3.489459  0  0  -0.215259  0  3.513739  0  0  -0.28257  -0.185501  0  3.471454  0
+N  N55  1  0.80653353  0.77826419  0.78159543  1  0  -0.267159  0  3.237164  0  0  -0.198409  0  3.489582  0  0  -0.215307  0  3.513867  0  0  -0.282557  -0.185552  0  3.471581  0
+N  N56  1  0.66372556  0.28229744  0.71810936  1  0  -0.262857  0  3.242488  0  0  -0.193281  0  3.493477  0  0  -0.210422  0  3.517247  0  0  -0.281025  -0.180394  0  3.475911  0
+N  N57  1  0.83627362  0.21770165  0.21811113  1  0  -0.262903  0  3.242423  0  0  -0.19334  0  3.493434  0  0  -0.210482  0  3.517203  0  0  -0.281072  -0.180458  0  3.47587  0
+N  N58  1  0.33627415  0.71770254  0.28189079  1  0  -0.262871  0  3.242506  0  0  -0.193299  0  3.493506  0  0  -0.21044  0  3.517277  0  0  -0.281031  -0.18041  0  3.47594  0
+N  N59  1  0.16372595  0.78229662  0.78188987  1  0  -0.262914  0  3.242496  0  0  -0.193333  0  3.493499  0  0  -0.210475  0  3.517267  0  0  -0.281073  -0.180449  0  3.475934  0
+N  N60  1  0.99462385  0.41628009  0.58345934  1  0  -0.26082  0  3.235338  0  0  -0.198564  0  3.493145  0  0  -0.215287  0  3.51657  0  0  -0.27807  -0.187483  0  3.476864  0
+N  N61  1  0.50537417  0.08371909  0.08345879  1  0  -0.260846  0  3.235378  0  0  -0.198611  0  3.493206  0  0  -0.215334  0  3.516631  0  0  -0.278112  -0.187527  0  3.476919  0
+N  N62  1  0.00537579  0.58371904  0.41653996  1  0  -0.260823  0  3.235327  0  0  -0.198561  0  3.493123  0  0  -0.215286  0  3.516549  0  0  -0.278065  -0.187479  0  3.476838  0
+N  N63  1  0.49462553  0.91628090  0.91654052  1  0  -0.260797  0  3.235245  0  0  -0.198561  0  3.49307  0  0  -0.215284  0  3.516498  0  0  -0.278099  -0.187476  0  3.476788  0
+Cl  Cl64  1  0.97852718  0.12424569  0.57269863  1  0  -0.452826  0  0.93829  0  0  -0.415508  0  1.203594  0  0  -0.429828  0  1.189158  0  0  -0.217589  -0.403406  0  1.21369  0
+Cl  Cl65  1  0.52147215  0.37575350  0.07269790  1  0  -0.452834  0  0.938299  0  0  -0.415508  0  1.2036  0  0  -0.42983  0  1.189162  0  0  -0.217594  -0.403401  0  1.213668  0
+Cl  Cl66  1  0.02147252  0.87575430  0.42730152  1  0  -0.452829  0  0.938302  0  0  -0.415504  0  1.203602  0  0  -0.429825  0  1.189165  0  0  -0.217586  -0.403389  0  1.213682  0
+Cl  Cl67  1  0.47852761  0.62424735  0.92730226  1  0  -0.45282  0  0.938302  0  0  -0.415496  0  1.203611  0  0  -0.42982  0  1.189174  0  0  -0.217583  -0.403386  0  1.213696  0
+Cl  Cl68  1  0.99541021  0.42797248  0.87268079  1  0  -0.453711  0  0.933251  0  0  -0.416428  0  1.196912  0  0  -0.430856  0  1.182797  0  0  -0.218342  -0.404245  0  1.20688  0
+Cl  Cl69  1  0.50459016  0.07202737  0.37268110  1  0  -0.453705  0  0.933264  0  0  -0.416424  0  1.196919  0  0  -0.430855  0  1.182802  0  0  -0.218339  -0.404243  0  1.206888  0
+Cl  Cl70  1  0.00459085  0.57202836  0.12731936  1  0  -0.4537  0  0.933263  0  0  -0.416421  0  1.196931  0  0  -0.430852  0  1.182817  0  0  -0.218331  -0.404237  0  1.206898  0
+Cl  Cl71  1  0.49541084  0.92797261  0.62731906  1  0  -0.453702  0  0.933269  0  0  -0.416419  0  1.196927  0  0  -0.430843  0  1.182797  0  0  -0.218332  -0.404232  0  1.206901  0
+Cl  Cl72  1  0.95967230  0.10769206  0.89016135  1  0  -0.496591  0  0.79918  0  0  -0.46464  0  1.028575  0  0  -0.480531  0  1.019181  0  0  -0.283176  -0.452231  0  1.036731  0
+Cl  Cl73  1  0.54032675  0.39230778  0.39016059  1  0  -0.496581  0  0.799188  0  0  -0.464633  0  1.028588  0  0  -0.480527  0  1.019193  0  0  -0.283169  -0.452229  0  1.036748  0
+Cl  Cl74  1  0.04032617  0.89230878  0.10983881  1  0  -0.496585  0  0.799179  0  0  -0.464629  0  1.02857  0  0  -0.480522  0  1.019176  0  0  -0.283165  -0.452222  0  1.036737  0
+Cl  Cl75  1  0.45967295  0.60769221  0.60983956  1  0  -0.496581  0  0.79919  0  0  -0.46463  0  1.028595  0  0  -0.480527  0  1.0192  0  0  -0.283164  -0.452217  0  1.03676  0

qmof_database/relaxed_structures/qmof-26f482f.cif

@@ -0,0 +1,169 @@
+# generated using pymatgen
+data_CuH13C13N2O5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.42004722
+_cell_length_b   12.81767201
+_cell_length_c   17.86181512
+_cell_angle_alpha   110.99456314
+_cell_angle_beta   94.22847825
+_cell_angle_gamma   90.00254319
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH13C13N2O5
+_chemical_formula_sum   'Cu4 H52 C52 N8 O20'
+_cell_volume   1794.14514978
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.58306181  0.06470224  0.56334862  1  1.057756  0.540326  0.672835  0.743633  0.69589  2.405412  0.538
+Cu  Cu1  1  0.91708578  0.50161617  0.43672740  1  1.05767  0.540499  0.672984  0.742823  0.696232  2.406069  0.538
+Cu  Cu2  1  0.41694143  0.93529673  0.43666697  1  1.057599  -0.540331  0.672824  0.743603  -0.695898  2.405423  -0.538
+Cu  Cu3  1  0.08290329  0.49839077  0.56326678  1  1.056688  -0.540466  0.672962  0.742752  -0.696207  2.406193  -0.538
+H  H4  1  0.41257449  0.69428058  0.57137412  1  0.086028  0.001869  0.100117  0.164301  0.000869  1.00925  0.001
+H  H5  1  0.08597656  0.12277500  0.42852136  1  0.089927  0.001869  0.099984  0.164164  0.000871  1.009995  0.001
+H  H6  1  0.58747567  0.30569757  0.42862543  1  0.082662  -0.001866  0.10005  0.164255  -0.000869  1.009123  -0.001
+H  H7  1  0.91400250  0.87723039  0.57149233  1  0.089742  -0.001871  0.100007  0.164165  -0.000872  1.010006  -0.001
+H  H8  1  0.62331007  0.70452548  0.57338060  1  0.083381  -9.1e-05  0.105318  0.171381  -5.4e-05  0.98269  0.0
+H  H9  1  0.87526750  0.13099971  0.42660082  1  0.094026  -8.4e-05  0.105704  0.171895  -5e-05  0.982701  0.0
+H  H10  1  0.37673650  0.29547855  0.42661898  1  0.083135  8.9e-05  0.105266  0.171206  5.3e-05  0.98263  0.0
+H  H11  1  0.12472074  0.86901492  0.57341545  1  0.094327  8.4e-05  0.105707  0.171869  5.1e-05  0.982673  0.0
+H  H12  1  0.52616450  0.78625049  0.65980003  1  0.007158  -0.002026  0.096617  0.148243  -0.000984  0.985596  -0.001
+H  H13  1  0.97228705  0.12662112  0.34018637  1  0.06217  -0.002036  0.096644  0.14839  -0.000991  0.98528  -0.001
+H  H14  1  0.47388015  0.21372099  0.34020376  1  0.007051  0.002027  0.096616  0.148186  0.000985  0.985694  0.001
+H  H15  1  0.02769256  0.87336950  0.65982337  1  0.062088  0.002035  0.096633  0.148403  0.00099  0.985448  0.001
+H  H16  1  0.99708327  0.06136353  0.58237026  1  0.12411  0.001724  0.099615  0.165467  0.000866  1.032464  0.001
+H  H17  1  0.50288292  0.47860288  0.41753881  1  0.108511  0.001756  0.099668  0.16612  0.000864  1.031106  0.001
+H  H18  1  0.00292013  0.93863399  0.41764808  1  0.123781  -0.001727  0.09971  0.16564  -0.000867  1.032387  -0.001
+H  H19  1  0.49708529  0.52134958  0.58243158  1  0.107257  -0.001756  0.099674  0.166028  -0.000865  1.03127  -0.001
+H  H20  1  0.11254293  0.14863417  0.67288236  1  0.023154  -0.001836  0.092406  0.148524  -0.000826  1.012527  -0.001
+H  H21  1  0.38749602  0.47524860  0.32694327  1  0.02939  -0.001793  0.092294  0.148686  -0.000816  1.01246  -0.001
+H  H22  1  0.88745952  0.85138226  0.32713402  1  0.023346  0.001834  0.092324  0.148501  0.000825  1.01259  0.001
+H  H23  1  0.61246020  0.52470895  0.67303227  1  0.029228  0.001794  0.092257  0.148686  0.000816  1.012744  0.001
+H  H24  1  0.06522071  0.19555464  0.59149424  1  0.077112  -0.000241  0.101109  0.158017  -0.000183  1.01499  0.0
+H  H25  1  0.43452423  0.60353800  0.40824199  1  0.063187  -0.000248  0.101622  0.15852  -0.000184  1.013932  0.0
+H  H26  1  0.93476808  0.80443772  0.40850712  1  0.077259  0.000244  0.101171  0.158185  0.000184  1.014921  0.0
+H  H27  1  0.56546170  0.39641494  0.59172464  1  0.06252  0.000247  0.10166  0.158557  0.000184  1.013914  0.0
+H  H28  1  0.74197556  0.05961379  0.72715260  1  0.125806  -1.2e-05  0.118652  0.093221  1.8e-05  0.988562  0.0
+H  H29  1  0.75831845  0.33322567  0.27308600  1  0.138668  -1e-05  0.118955  0.093143  1.9e-05  0.988354  0.0
+H  H30  1  0.25802834  0.94039778  0.27286475  1  0.125451  1.1e-05  0.118688  0.093309  -1.8e-05  0.988584  0.0
+H  H31  1  0.24167665  0.66677220  0.72689733  1  0.138646  1e-05  0.119008  0.093259  -1.9e-05  0.988106  0.0
+H  H32  1  0.94296145  0.17445501  0.83856829  1  0.09025  -2.5e-05  0.110204  0.116623  -5e-06  0.994233  0.0
+H  H33  1  0.55729577  0.33713757  0.16176746  1  0.079353  -2.5e-05  0.110473  0.117185  -5e-06  0.99455  0.0
+H  H34  1  0.05705501  0.82556856  0.16144938  1  0.090389  2.5e-05  0.110224  0.116563  5e-06  0.994391  0.0
+H  H35  1  0.44271819  0.66286526  0.83821664  1  0.079709  2.5e-05  0.110482  0.117219  5e-06  0.994538  0.0
+H  H36  1  0.92353800  0.42445409  0.72718083  1  0.128547  -0.000114  0.112949  0.127638  -0.000105  1.00998  0.0
+H  H37  1  0.57776608  0.69832424  0.27316783  1  0.124535  -0.000117  0.112617  0.127468  -0.000107  1.010764  0.0
+H  H38  1  0.07645018  0.57554887  0.27281692  1  0.128462  0.000114  0.112907  0.127635  0.000105  1.009907  0.0
+H  H39  1  0.42220219  0.30167336  0.72683296  1  0.123982  0.000117  0.112683  0.12757  0.000107  1.010848  0.0
+H  H40  1  0.73936160  0.29525489  0.61897944  1  0.122999  -4e-05  0.11923  0.093398  -2.1e-05  1.02333  0.0
+H  H41  1  0.76170740  0.67688166  0.38136047  1  0.113342  -4.2e-05  0.119221  0.093143  -2.2e-05  1.024789  0.0
+H  H42  1  0.26064626  0.70474085  0.38102699  1  0.1229  4e-05  0.119222  0.09342  2.1e-05  1.023199  0.0
+H  H43  1  0.23825879  0.32310976  0.61864082  1  0.112944  4.1e-05  0.119203  0.093149  2.2e-05  1.02453  0.0
+H  H44  1  0.93201416  0.51109803  0.87513558  1  0.515061  -1e-06  0.311916  0.287654  -0.0  0.970197  0.0
+H  H45  1  0.56877102  0.63668720  0.12466678  1  0.521236  -1e-06  0.311716  0.287431  -0.0  0.971931  0.0
+H  H46  1  0.06797961  0.48891354  0.12486327  1  0.515015  1e-06  0.311952  0.287675  0.0  0.970308  0.0
+H  H47  1  0.43122786  0.36331513  0.87532947  1  0.521252  1e-06  0.311733  0.287476  0.0  0.971867  0.0
+H  H48  1  0.25071879  0.45740672  0.00018316  1  0.131206  -2e-06  0.11226  0.141846  -1e-06  1.022409  0.0
+H  H49  1  0.74926828  0.54259278  0.99981195  1  0.131084  2e-06  0.112188  0.141638  1e-06  1.022603  0.0
+H  H50  1  0.24961732  0.84436727  0.99945179  1  0.066964  1e-06  0.103848  0.099893  0.0  0.988624  0.0
+H  H51  1  0.75040664  0.15563749  0.00054940  1  0.067269  -1e-06  0.103886  0.099946  -0.0  0.988491  0.0
+H  H52  1  0.06019528  0.69955890  0.90425123  1  0.070552  3e-06  0.110175  0.123078  2e-06  0.981782  0.0
+H  H53  1  0.43943104  0.79584623  0.09508871  1  0.072869  3e-06  0.109817  0.123048  2e-06  0.982199  0.0
+H  H54  1  0.93981266  0.30045780  0.09575109  1  0.061131  -3e-06  0.110221  0.123192  -2e-06  0.981644  0.0
+H  H55  1  0.56059075  0.20415095  0.90490820  1  0.073216  -3e-06  0.109838  0.123089  -2e-06  0.982153  0.0
+C  C56  1  0.50706971  0.84466678  0.56054035  1  1.544417  -0.000245  0.214073  0.682639  -0.000161  4.108914  0.0
+C  C57  1  0.99172775  0.28407366  0.43951678  1  1.511393  -0.000253  0.213951  0.681385  -0.00016  4.110497  0.0
+C  C58  1  0.49296235  0.15532789  0.43947592  1  1.545127  0.000243  0.214193  0.68231  0.000158  4.108943  0.0
+C  C59  1  0.00826280  0.71592994  0.56048161  1  1.512095  0.000254  0.213976  0.68146  0.000161  4.110167  0.0
+C  C60  1  0.51589757  0.75179890  0.59392307  1  -0.034825  0.00037  -0.240077  -0.505496  0.000268  3.849053  0.0
+C  C61  1  0.98262634  0.15786218  0.40605728  1  -0.07083  0.000385  -0.240786  -0.506322  0.000274  3.848646  0.0
+C  C62  1  0.48414174  0.24818508  0.40608070  1  -0.031934  -0.000373  -0.239956  -0.505106  -0.000269  3.848613  0.0
+C  C63  1  0.01735852  0.84214378  0.59395277  1  -0.071002  -0.000377  -0.240806  -0.50633  -0.000269  3.848667  0.0
+C  C64  1  0.24763158  0.07700981  0.57021765  1  1.53143  -0.000444  0.212871  0.67843  -0.000428  4.109848  -0.001
+C  C65  1  0.25227451  0.50625424  0.42956259  1  1.519295  -0.000501  0.212771  0.679618  -0.000439  4.10866  -0.001
+C  C66  1  0.75236549  0.92299052  0.42979342  1  1.532868  0.000445  0.213212  0.679081  0.000427  4.109413  0.001
+C  C67  1  0.74769908  0.49374404  0.57041951  1  1.519479  0.000508  0.212863  0.679646  0.000439  4.108709  0.001
+C  C68  1  0.09579982  0.12224260  0.60732470  1  -0.076854  0.000263  -0.25075  -0.527283  0.000184  3.869671  0.0
+C  C69  1  0.40414597  0.51441647  0.39249369  1  -0.059259  0.000236  -0.251099  -0.5288  0.000197  3.868767  0.0
+C  C70  1  0.90420077  0.87776230  0.39269100  1  -0.077027  -0.000259  -0.250854  -0.527795  -0.000183  3.869829  0.0
+C  C71  1  0.59582666  0.48554450  0.60747853  1  -0.057282  -0.000235  -0.251059  -0.528643  -0.000192  3.869053  0.0
+C  C72  1  0.78670888  0.14116232  0.73035145  1  0.472455  -0.000598  0.049217  0.092469  -0.000392  3.947016  0.0
+C  C73  1  0.71369780  0.41165622  0.26991074  1  0.473876  -0.000603  0.049454  0.093171  -0.000396  3.945457  0.0
+C  C74  1  0.21329575  0.85885364  0.26965771  1  0.473411  0.000598  0.049208  0.09242  0.000392  3.947425  0.0
+C  C75  1  0.28629651  0.58833578  0.73007679  1  0.473739  0.000603  0.04946  0.093184  0.000397  3.944828  0.0
+C  C76  1  0.89652208  0.20492085  0.79185129  1  -0.034658  0.000106  -0.07788  -0.150374  6.2e-05  3.967898  0.0
+C  C77  1  0.60390459  0.41419501  0.20846274  1  0.023833  0.000106  -0.078206  -0.151714  6.1e-05  3.969534  0.0
+C  C78  1  0.10349406  0.79510457  0.20815898  1  -0.035687  -0.000106  -0.077853  -0.150225  -6.2e-05  3.968572  0.0
+C  C79  1  0.39610412  0.58579569  0.79152596  1  0.023525  -0.000106  -0.078302  -0.151868  -6.1e-05  3.96922  0.0
+C  C80  1  0.94706230  0.30941497  0.79268544  1  -0.001765  -0.000782  0.004435  0.008084  -0.000521  3.984054  0.0
+C  C81  1  0.55356018  0.51790926  0.20768647  1  -0.127098  -0.000791  0.00364  0.007761  -0.000523  3.983093  0.0
+C  C82  1  0.05294035  0.69060659  0.20730747  1  -0.001929  0.000782  0.004381  0.00814  0.000521  3.984304  0.0
+C  C83  1  0.44644401  0.48207745  0.79230410  1  -0.126615  0.000791  0.003771  0.007733  0.000524  3.983187  0.0
+C  C84  1  0.88677178  0.34520727  0.73118434  1  -0.05764  -6.5e-05  -0.077809  -0.151323  -7.5e-05  3.928344  0.0
+C  C85  1  0.61419931  0.61504549  0.26914943  1  -0.033387  -6.8e-05  -0.076992  -0.150091  -7.6e-05  3.926776  0.0
+C  C86  1  0.11322189  0.65480130  0.26880728  1  -0.057484  6.5e-05  -0.077826  -0.151486  7.5e-05  3.928292  0.0
+C  C87  1  0.38578216  0.38494596  0.73084513  1  -0.033117  6.7e-05  -0.07706  -0.1501  7.6e-05  3.927089  0.0
+C  C88  1  0.78227928  0.27370791  0.67041704  1  0.491153  -0.000564  0.054422  0.108906  -0.000379  3.917713  0.0
+C  C89  1  0.71856498  0.60407311  0.32990541  1  0.527089  -0.000568  0.053617  0.107076  -0.000384  3.918446  0.0
+C  C90  1  0.21772317  0.72629886  0.32958537  1  0.491528  0.000565  0.054258  0.108644  0.00038  3.91754  0.0
+C  C91  1  0.28141047  0.39592199  0.67009285  1  0.527444  0.000568  0.053547  0.107095  0.000384  3.917958  0.0
+C  C92  1  0.07416134  0.37616092  0.85447572  1  1.418496  -3e-05  0.246974  0.484249  -1.6e-05  4.106138  0.0
+C  C93  1  0.42630583  0.52304532  0.14602122  1  1.39561  -3e-05  0.24783  0.486957  -1.6e-05  4.103809  0.0
+C  C94  1  0.92584363  0.62384616  0.14553121  1  1.419083  3.1e-05  0.247227  0.484743  1.6e-05  4.105974  0.0
+C  C95  1  0.57369082  0.47695442  0.85397579  1  1.396136  3e-05  0.247679  0.48683  1.6e-05  4.104048  0.0
+C  C96  1  0.14634476  0.56913552  0.94560390  1  0.326388  4e-06  0.093773  0.257298  1e-06  4.032656  0.0
+C  C97  1  0.35415898  0.62396661  0.05430434  1  0.325343  4e-06  0.093682  0.257418  1e-06  4.031546  0.0
+C  C98  1  0.85366410  0.43088350  0.05439319  1  0.325325  -4e-06  0.093667  0.257293  -1e-06  4.032448  0.0
+C  C99  1  0.64585257  0.37604530  0.94569230  1  0.324843  -4e-06  0.093788  0.257524  -1e-06  4.031535  0.0
+C  C100  1  0.25043265  0.54183259  0.00004956  1  0.019972  -1.9e-05  -0.09891  -0.27112  -1.1e-05  3.921  0.0
+C  C101  1  0.74957073  0.45817970  0.99995253  1  0.020783  1.8e-05  -0.098846  -0.270892  1.1e-05  3.921045  0.0
+C  C102  1  0.14306380  0.67891284  0.94640621  1  -0.040586  -1.5e-05  -0.098819  -0.196946  -1.1e-05  3.985628  0.0
+C  C103  1  0.35681846  0.73273999  0.05310639  1  -0.061866  -1.5e-05  -0.09793  -0.196285  -1.1e-05  3.984005  0.0
+C  C104  1  0.85694516  0.32110647  0.05359453  1  -0.030468  1.5e-05  -0.098814  -0.197076  1.1e-05  3.985592  0.0
+C  C105  1  0.64319313  0.26727129  0.94689046  1  -0.061845  1.5e-05  -0.097963  -0.196361  1.1e-05  3.983953  0.0
+C  C106  1  0.24982225  0.75939012  0.99963037  1  0.007625  6e-06  -0.094674  -0.06778  4e-06  4.085329  0.0
+C  C107  1  0.75019400  0.24062322  0.00036602  1  0.007023  -6e-06  -0.094784  -0.06793  -4e-06  4.085492  0.0
+N  N108  1  0.73172963  0.17414522  0.66992878  1  -1.217412  -0.001444  -0.327468  -0.234546  -0.00066  3.48198  0.0
+N  N109  1  0.76882502  0.50493158  0.33033370  1  -1.204082  -0.001446  -0.328136  -0.233836  -0.000658  3.482537  0.0
+N  N110  1  0.26828349  0.82586585  0.33007797  1  -1.217633  0.001445  -0.32735  -0.23444  0.00066  3.48182  0.0
+N  N111  1  0.23115511  0.49505856  0.66965448  1  -1.204233  0.001445  -0.328112  -0.233928  0.000658  3.482217  0.0
+N  N112  1  0.04337339  0.48684930  0.88895887  1  -1.288152  -5.6e-05  -0.391048  -0.38256  -3e-05  3.562941  0.0
+N  N113  1  0.45725233  0.59885799  0.11117689  1  -1.260148  -5.5e-05  -0.391586  -0.384071  -3e-05  3.56344  0.0
+N  N114  1  0.95663563  0.51316716  0.11103984  1  -1.288018  5.5e-05  -0.391122  -0.382705  3e-05  3.563358  0.0
+N  N115  1  0.54275258  0.40114332  0.88882001  1  -1.259852  5.5e-05  -0.391511  -0.384007  3e-05  3.563577  0.0
+O  O116  1  0.57758172  0.93719140  0.60317323  1  -1.127478  0.087606  -0.320791  -0.542157  0.05722  2.323088  0.079
+O  O117  1  0.92146556  0.33419489  0.39692325  1  -1.123403  0.087687  -0.32055  -0.541188  0.05727  2.323438  0.079
+O  O118  1  0.42249343  0.06278939  0.39682894  1  -1.127069  -0.08761  -0.320834  -0.542062  -0.057225  2.323063  -0.079
+O  O119  1  0.07855951  0.66580581  0.60306963  1  -1.123354  -0.087689  -0.320534  -0.541155  -0.057272  2.323177  -0.079
+O  O120  1  0.43240300  0.82255216  0.49149246  1  -1.125107  -0.08265  -0.31784  -0.541171  -0.054162  2.323349  -0.075
+O  O121  1  0.06617057  0.33078418  0.50862625  1  -1.128757  -0.082649  -0.317334  -0.540289  -0.054344  2.323228  -0.075
+O  O122  1  0.56754264  0.17747090  0.50854502  1  -1.125406  0.082647  -0.317921  -0.541035  0.054161  2.323396  0.075
+O  O123  1  0.93381033  0.66922578  0.49137774  1  -1.129388  0.082635  -0.317321  -0.54036  0.054336  2.323356  0.075
+O  O124  1  0.37830649  0.11699658  0.61143867  1  -1.116526  0.085563  -0.321194  -0.534711  0.055972  2.329978  0.078
+O  O125  1  0.12164856  0.50518826  0.38835083  1  -1.114761  0.085771  -0.321077  -0.534449  0.056002  2.328961  0.078
+O  O126  1  0.62168731  0.88296061  0.38859287  1  -1.117546  -0.085559  -0.321321  -0.534901  -0.055964  2.330068  -0.078
+O  O127  1  0.87832368  0.49482538  0.61164847  1  -1.114561  -0.085783  -0.321219  -0.534588  -0.056011  2.328567  -0.078
+O  O128  1  0.23335083  0.00334961  0.49932318  1  -1.13173  -0.081932  -0.315524  -0.539689  -0.053563  2.378799  -0.074
+O  O129  1  0.26644546  0.50314275  0.50040183  1  -1.115497  -0.081884  -0.315895  -0.540947  -0.053533  2.378637  -0.074
+O  O130  1  0.76664871  0.99668967  0.50067331  1  -1.131916  0.081942  -0.315663  -0.539877  0.053569  2.378688  0.074
+O  O131  1  0.73353612  0.49683661  0.49957885  1  -1.115826  0.081863  -0.315928  -0.540972  0.053524  2.378948  0.074
+O  O132  1  0.19739318  0.33052802  0.86876699  1  -1.153098  -7.8e-05  -0.298588  -0.498131  -5.1e-05  2.119764  0.0
+O  O133  1  0.30277231  0.46353948  0.13213681  1  -1.147821  -7.8e-05  -0.298704  -0.49914  -5.1e-05  2.119013  0.0
+O  O134  1  0.80262093  0.66948302  0.13123382  1  -1.15363  7.8e-05  -0.298659  -0.498325  5.1e-05  2.119508  0.0
+O  O135  1  0.69721836  0.53645579  0.86785317  1  -1.148319  7.8e-05  -0.298696  -0.499083  5.1e-05  2.119202  0.0

qmof_database/relaxed_structures/qmof-2d358d1.cif

@@ -0,0 +1,134 @@
+# generated using pymatgen
+data_Zn3H26C40(NO8)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.94052214
+_cell_length_b   10.12140987
+_cell_length_c   10.98956850
+_cell_angle_alpha   100.51392645
+_cell_angle_beta   89.02997377
+_cell_angle_gamma   105.88668382
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn3H26C40(NO8)2
+_chemical_formula_sum   'Zn3 H26 C40 N2 O16'
+_cell_volume   939.83836228
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.49128774  0.95297845  0.06172027  1  0  1.080935  0  1.794297  0  0  0.894911  0  2.269307  0  0  0.944487  0  2.208968  0  0  0.706419  0.859702  0  2.311104  0
+Zn  Zn1  1  0.60328286  0.75552432  0.23117380  1  0  1.247677  0  1.692702  0  0  1.095088  0  2.147939  0  0  1.142011  0  2.084847  0  0  0.69276  1.061587  0  2.19156  0
+Zn  Zn2  1  0.28740697  0.77231378  0.58113808  1  0  1.084117  0  1.745655  0  0  0.895908  0  2.22064  0  0  0.948392  0  2.158768  0  0  0.684464  0.858664  0  2.263981  0
+H  H3  1  0.86930396  0.42025139  0.30675371  1  0  0.095464  0  0.973723  0  0  0.104188  0  1.038714  0  0  0.107267  0  1.036823  0  0  0.101138  0.10172  0  1.04053  0
+H  H4  1  0.69483152  0.37117070  0.12372488  1  0  0.119445  0  0.963025  0  0  0.127568  0  1.027848  0  0  0.130878  0  1.026353  0  0  0.108262  0.125083  0  1.029125  0
+H  H5  1  0.02960534  0.67696566  0.96086491  1  0  0.116977  0  0.970787  0  0  0.125025  0  1.038171  0  0  0.128256  0  1.03673  0  0  0.108495  0.122629  0  1.039436  0
+H  H6  1  0.69692280  0.83333282  0.74135386  1  0  0.093936  0  0.965487  0  0  0.103286  0  1.030856  0  0  0.106222  0  1.028896  0  0  0.101316  0.101098  0  1.032366  0
+H  H7  1  0.82043162  0.74180391  0.55015611  1  0  0.095882  0  0.956294  0  0  0.106053  0  1.01828  0  0  0.109039  0  1.017345  0  0  0.099358  0.103542  0  1.019632  0
+H  H8  1  0.91371774  0.52984021  0.54377632  1  0  0.088907  0  0.952633  0  0  0.100177  0  1.011799  0  0  0.102131  0  1.011481  0  0  0.101231  0.098488  0  1.012512  0
+H  H9  1  0.88038483  0.41145098  0.72693386  1  0  0.112758  0  0.963714  0  0  0.119121  0  1.031247  0  0  0.122574  0  1.029915  0  0  0.102498  0.116591  0  1.031955  0
+H  H10  1  0.77047147  0.02283829  0.68431362  1  0  0.111984  0  0.977015  0  0  0.119416  0  1.045433  0  0  0.122695  0  1.044295  0  0  0.105542  0.117138  0  1.046066  0
+H  H11  1  0.11889664  0.31577151  0.51878886  1  0  0.124352  0  0.93867  0  0  0.133835  0  0.99787  0  0  0.137349  0  0.996582  0  0  0.109744  0.131345  0  0.998743  0
+H  H12  1  0.95203181  0.25575133  0.32892039  1  0  0.096329  0  0.962909  0  0  0.107612  0  1.023417  0  0  0.110106  0  1.022476  0  0  0.104164  0.105575  0  1.024594  0
+H  H13  1  0.90383904  0.29420017  0.91501325  1  0  0.10669  0  0.980383  0  0  0.113209  0  1.048902  0  0  0.116603  0  1.047638  0  0  0.098986  0.111017  0  1.049093  0
+H  H14  1  0.87107589  0.18910791  0.10509156  1  0  0.083167  0  0.979222  0  0  0.093519  0  1.04258  0  0  0.094993  0  1.04293  0  0  0.09584  0.092142  0  1.043026  0
+H  H15  1  0.97373864  0.98257591  0.11237095  1  0  0.094082  0  0.941907  0  0  0.105757  0  0.9993  0  0  0.109073  0  0.997872  0  0  0.098892  0.103392  0  1.000395  0
+H  H16  1  0.09807010  0.88400088  0.92761903  1  0  0.099689  0  0.978651  0  0  0.106463  0  1.047855  0  0  0.110174  0  1.044427  0  0  0.099297  0.103726  0  1.05048  0
+H  H17  1  0.51879293  0.00411101  0.80983368  1  0  0.095519  0  0.949021  0  0  0.102314  0  1.015548  0  0  0.105534  0  1.011983  0  0  0.122437  0.099925  0  1.017758  0
+H  H18  1  0.46821630  0.17046058  0.69098747  1  0  0.121314  0  0.943327  0  0  0.130527  0  1.00237  0  0  0.133789  0  1.001469  0  0  0.115278  0.127939  0  1.0036  0
+H  H19  1  0.36146183  0.40598308  0.03738422  1  0  0.122462  0  0.939522  0  0  0.13427  0  0.994837  0  0  0.137505  0  0.99386  0  0  0.116066  0.132037  0  0.995441  0
+H  H20  1  0.41028697  0.22442466  0.14093481  1  0  0.092461  0  0.926292  0  0  0.103818  0  0.982091  0  0  0.106699  0  0.979093  0  0  0.125215  0.10145  0  0.984771  0
+H  H21  1  0.21494652  0.68138648  0.81540906  1  0  0.089453  0  0.962586  0  0  0.0961  0  1.029982  0  0  0.099092  0  1.0271  0  0  0.118358  0.094468  0  1.030588  0
+H  H22  1  0.24917146  0.50103881  0.93060351  1  0  0.106778  0  0.959538  0  0  0.116988  0  1.021261  0  0  0.119208  0  1.021936  0  0  0.108842  0.115163  0  1.021357  0
+H  H23  1  0.50423798  0.35581011  0.62004163  1  0  0.1119  0  0.939368  0  0  0.12623  0  0.990435  0  0  0.129077  0  0.990316  0  0  0.114832  0.124674  0  0.989549  0
+H  H24  1  0.44921199  0.53667330  0.51635535  1  0  0.077448  0  0.954313  0  0  0.086161  0  1.019117  0  0  0.089074  0  1.015906  0  0  0.117758  0.083852  0  1.021874  0
+H  H25  1  0.91308442  0.73512140  0.27820226  1  0  0.426191  0  0.852494  0  0  0.397019  0  0.924267  0  0  0.404169  0  0.914262  0  0  0.306084  0.391856  0  0.931629  0
+H  H26  1  0.89278266  0.86924779  0.36576597  1  0  0.443193  0  0.802681  0  0  0.423094  0  0.861078  0  0  0.430439  0  0.852752  0  0  0.328789  0.417701  0  0.867502  0
+H  H27  1  0.41931194  0.52915072  0.29539214  1  0  0.439622  0  0.856862  0  0  0.407672  0  0.922345  0  0  0.418341  0  0.906635  0  0  0.297385  0.399964  0  0.933696  0
+H  H28  1  0.58863178  0.51053034  0.31245513  1  0  0.422098  0  0.817577  0  0  0.407911  0  0.867093  0  0  0.414982  0  0.859663  0  0  0.324152  0.403227  0  0.871845  0
+C  C29  1  0.25905452  0.73677822  0.13369451  1  0  0.676254  0  3.887186  0  0  0.623594  0  4.177161  0  0  0.658275  0  4.168839  0  0  0.217227  0.599963  0  4.18234  0
+C  C30  1  0.16375223  0.59528439  0.34746886  1  0  0.686043  0  3.893212  0  0  0.628333  0  4.203158  0  0  0.662973  0  4.194146  0  0  0.211907  0.604882  0  4.208511  0
+C  C31  1  0.09860812  0.64213838  0.13687825  1  0  -0.071973  0  3.772588  0  0  -0.054138  0  4.003779  0  0  -0.058212  0  4.02274  0  0  -0.018649  -0.051746  0  3.992004  0
+C  C32  1  0.05651590  0.56935402  0.23548611  1  0  -0.088474  0  3.739764  0  0  -0.073977  0  3.971977  0  0  -0.077834  0  3.99052  0  0  -0.020377  -0.072272  0  3.960374  0
+C  C33  1  0.90828537  0.47475019  0.23023575  1  0  -0.090124  0  3.773289  0  0  -0.108293  0  4.021262  0  0  -0.108999  0  4.04042  0  0  -0.092613  -0.107611  0  4.008653  0
+C  C34  1  0.80774614  0.44750743  0.12786483  1  0  -0.146125  0  3.703503  0  0  -0.171017  0  3.961258  0  0  -0.173403  0  3.977437  0  0  -0.095113  -0.169267  0  3.950323  0
+C  C35  1  0.85248794  0.51902808  0.03006323  1  0  0.295741  0  3.806717  0  0  0.284237  0  4.071375  0  0  0.296499  0  4.082837  0  0  0.08732  0.275834  0  4.063839  0
+C  C36  1  0.99592931  0.61865496  0.03553718  1  0  -0.200995  0  3.730377  0  0  -0.234511  0  3.985945  0  0  -0.23766  0  4.003393  0  0  -0.102103  -0.232849  0  3.974996  0
+C  C37  1  0.77787229  0.56012623  0.83565960  1  0  0.261575  0  3.757888  0  0  0.246273  0  4.017409  0  0  0.257185  0  4.033597  0  0  0.088662  0.239167  0  4.005762  0
+C  C38  1  0.72701679  0.68109927  0.84259366  1  0  -0.168457  0  3.719496  0  0  -0.150626  0  3.956714  0  0  -0.161789  0  3.979399  0  0  -0.021519  -0.143752  0  3.941617  0
+C  C39  1  0.74116712  0.74259270  0.73681975  1  0  -0.041231  0  3.730606  0  0  -0.06788  0  3.983492  0  0  -0.066684  0  4.005372  0  0  -0.080332  -0.068763  0  3.968685  0
+C  C40  1  0.80769003  0.69014562  0.62996706  1  0  -0.079336  0  3.752274  0  0  -0.095657  0  4.007841  0  0  -0.10015  0  4.029792  0  0  -0.094951  -0.092087  0  3.992874  0
+C  C41  1  0.85972286  0.57136549  0.62617117  1  0  -0.026216  0  3.756583  0  0  -0.040379  0  4.00738  0  0  -0.038979  0  4.027762  0  0  -0.080608  -0.041392  0  3.992104  0
+C  C42  1  0.84322703  0.50567623  0.72859885  1  0  -0.18116  0  3.745074  0  0  -0.204231  0  4.003882  0  0  -0.210227  0  4.024109  0  0  -0.098323  -0.199233  0  3.987246  0
+C  C43  1  0.65823594  0.74661982  0.95537827  1  0  0.701254  0  3.850618  0  0  0.644151  0  4.147483  0  0  0.680577  0  4.138708  0  0  0.22389  0.619458  0  4.152555  0
+C  C44  1  0.66637519  0.08859621  0.28422112  1  0  0.677632  0  3.873643  0  0  0.62844  0  4.167089  0  0  0.66247  0  4.158492  0  0  0.21588  0.605295  0  4.172438  0
+C  C45  1  0.57197409  0.91582115  0.49448412  1  0  0.67478  0  3.860936  0  0  0.625186  0  4.146171  0  0  0.659641  0  4.138529  0  0  0.219961  0.601805  0  4.150498  0
+C  C46  1  0.76751892  0.10127325  0.39545940  1  0  -0.111861  0  3.762755  0  0  -0.099141  0  4.000342  0  0  -0.105717  0  4.021937  0  0  -0.02904  -0.095187  0  3.985877  0
+C  C47  1  0.71926918  0.03161912  0.49534975  1  0  -0.057864  0  3.752158  0  0  -0.041144  0  3.985122  0  0  -0.04377  0  4.004968  0  0  -0.016656  -0.039545  0  3.972174  0
+C  C48  1  0.81094528  0.07187775  0.60515169  1  0  -0.206412  0  3.724307  0  0  -0.239292  0  3.980117  0  0  -0.244207  0  3.998658  0  0  -0.102312  -0.236661  0  3.968453  0
+C  C49  1  0.95309791  0.17381355  0.61370257  1  0  0.312708  0  3.809328  0  0  0.299356  0  4.075386  0  0  0.312929  0  4.086013  0  0  0.093827  0.289772  0  4.068887  0
+C  C50  1  0.00600881  0.23850483  0.51288182  1  0  -0.150025  0  3.704259  0  0  -0.174343  0  3.960001  0  0  -0.177224  0  3.974884  0  0  -0.092311  -0.172083  0  3.949854  0
+C  C51  1  0.91187867  0.20343303  0.40649467  1  0  -0.0658  0  3.770065  0  0  -0.08668  0  4.018621  0  0  -0.086127  0  4.038267  0  0  -0.085848  -0.086769  0  4.005284  0
+C  C52  1  0.01453270  0.14621076  0.81672755  1  0  0.249533  0  3.765242  0  0  0.235807  0  4.023337  0  0  0.245955  0  4.040082  0  0  0.082582  0.229336  0  4.011161  0
+C  C53  1  0.94409934  0.20298644  0.91960710  1  0  -0.185503  0  3.75876  0  0  -0.207973  0  4.013928  0  0  -0.213896  0  4.03455  0  0  -0.107061  -0.20298  0  3.996812  0
+C  C54  1  0.92719499  0.14389446  0.02589396  1  0  -0.041492  0  3.777466  0  0  -0.054037  0  4.025707  0  0  -0.053452  0  4.047722  0  0  -0.091233  -0.054502  0  4.009749  0
+C  C55  1  0.98350518  0.02889751  0.02949464  1  0  -0.077487  0  3.764309  0  0  -0.093261  0  4.017785  0  0  -0.097581  0  4.039411  0  0  -0.09651  -0.089963  0  4.003006  0
+C  C56  1  0.05174084  0.97220521  0.92545676  1  0  -0.049376  0  3.737631  0  0  -0.07598  0  3.992449  0  0  -0.074678  0  4.013163  0  0  -0.087724  -0.077203  0  3.978423  0
+C  C57  1  0.06655104  0.02687695  0.81589962  1  0  -0.162514  0  3.731253  0  0  -0.144347  0  3.965945  0  0  -0.154563  0  3.989125  0  0  -0.023888  -0.137867  0  3.949843  0
+C  C58  1  0.13696858  0.95710353  0.70551369  1  0  0.64354  0  3.942671  0  0  0.595673  0  4.236242  0  0  0.628999  0  4.230927  0  0  0.193291  0.57327  0  4.238937  0
+C  C59  1  0.48433555  0.09491019  0.85681465  1  0  0.144224  0  3.668078  0  0  0.109813  0  3.92261  0  0  0.117681  0  3.940263  0  0  0.052357  0.105574  0  3.90745  0
+C  C60  1  0.45680147  0.19089594  0.79085721  1  0  -0.128073  0  3.649447  0  0  -0.151291  0  3.90503  0  0  -0.158413  0  3.924364  0  0  -0.069828  -0.146602  0  3.891745  0
+C  C61  1  0.40979632  0.30593789  0.85286864  1  0  0.111644  0  3.711452  0  0  0.117839  0  3.952703  0  0  0.123293  0  3.970907  0  0  0.023374  0.114137  0  3.940192  0
+C  C62  1  0.39207122  0.31740093  0.98138289  1  0  -0.128414  0  3.654075  0  0  -0.151459  0  3.907634  0  0  -0.158281  0  3.927405  0  0  -0.066498  -0.14682  0  3.893659  0
+C  C63  1  0.42045395  0.21694459  0.04118050  1  0  0.139087  0  3.693492  0  0  0.106287  0  3.946075  0  0  0.113528  0  3.964187  0  0  0.056077  0.101748  0  3.933559  0
+C  C64  1  0.27665163  0.60536298  0.77616835  1  0  0.14072  0  3.680333  0  0  0.108564  0  3.933225  0  0  0.115931  0  3.951337  0  0  0.050745  0.104388  0  3.918081  0
+C  C65  1  0.29881722  0.50556845  0.83989480  1  0  -0.133207  0  3.667069  0  0  -0.157413  0  3.923282  0  0  -0.164343  0  3.943131  0  0  -0.074741  -0.152406  0  3.909248  0
+C  C66  1  0.38155903  0.41155230  0.78626572  1  0  0.110974  0  3.718178  0  0  0.117665  0  3.958558  0  0  0.123307  0  3.976654  0  0  0.021595  0.114072  0  3.945624  0
+C  C67  1  0.43696594  0.42341227  0.66727188  1  0  -0.142898  0  3.683306  0  0  -0.163032  0  3.930946  0  0  -0.170755  0  3.95232  0  0  -0.071995  -0.157483  0  3.914945  0
+C  C68  1  0.40920721  0.52537214  0.60886438  1  0  0.138997  0  3.718984  0  0  0.107195  0  3.97317  0  0  0.114404  0  3.991629  0  0  0.05229  0.102092  0  3.961108  0
+N  N69  1  0.46689100  0.10730529  0.98012339  1  0  -0.348482  0  3.320875  0  0  -0.259301  0  3.605533  0  0  -0.280511  0  3.62005  0  0  -0.334094  -0.244551  0  3.593227  0
+N  N70  1  0.33024477  0.61547632  0.66191112  1  0  -0.336406  0  3.281012  0  0  -0.253444  0  3.560787  0  0  -0.273251  0  3.574736  0  0  -0.323581  -0.240071  0  3.550384  0
+O  O71  1  0.27439824  0.84658640  0.08654609  1  0  -0.630798  0  2.027349  0  0  -0.55561  0  2.289876  0  0  -0.583913  0  2.274132  0  0  -0.317238  -0.535724  0  2.300394  0
+O  O72  1  0.36776296  0.69701365  0.17323253  1  0  -0.639669  0  2.104275  0  0  -0.571886  0  2.363551  0  0  -0.599158  0  2.35144  0  0  -0.301696  -0.55271  0  2.370788  0
+O  O73  1  0.16107137  0.70570385  0.42633019  1  0  -0.644495  0  2.039833  0  0  -0.573401  0  2.319635  0  0  -0.602475  0  2.301146  0  0  -0.323815  -0.552637  0  2.332202  0
+O  O74  1  0.23911810  0.50994585  0.35876736  1  0  -0.634337  0  1.934782  0  0  -0.585923  0  2.156979  0  0  -0.60948  0  2.146057  0  0  -0.32184  -0.569217  0  2.164113  0
+O  O75  1  0.75093779  0.48167269  0.92947621  1  0  -0.305464  0  2.393719  0  0  -0.234574  0  2.619695  0  0  -0.25303  0  2.624126  0  0  -0.152629  -0.222103  0  2.616629  0
+O  O76  1  0.68121930  0.71406159  0.05822424  1  0  -0.645021  0  2.106656  0  0  -0.5769  0  2.375938  0  0  -0.605632  0  2.363798  0  0  -0.303656  -0.557088  0  2.383537  0
+O  O77  1  0.58276710  0.83261721  0.93725355  1  0  -0.651413  0  2.072794  0  0  -0.57673  0  2.351683  0  0  -0.605812  0  2.336696  0  0  -0.321583  -0.556361  0  2.361231  0
+O  O78  1  0.62159440  0.96643633  0.21020811  1  0  -0.719028  0  2.21848  0  0  -0.630245  0  2.518924  0  0  -0.661932  0  2.497684  0  0  -0.326768  -0.607965  0  2.532853  0
+O  O79  1  0.63254411  0.19347627  0.26279106  1  0  -0.588849  0  1.885661  0  0  -0.549161  0  2.103555  0  0  -0.571068  0  2.094409  0  0  -0.30915  -0.533699  0  2.1093  0
+O  O80  1  0.53394461  0.81258984  0.40586101  1  0  -0.653091  0  2.110833  0  0  -0.588462  0  2.379147  0  0  -0.617158  0  2.366077  0  0  -0.31197  -0.56835  0  2.387628  0
+O  O81  1  0.49071727  0.92349373  0.59114680  1  0  -0.619939  0  2.048626  0  0  -0.544587  0  2.312477  0  0  -0.57341  0  2.297963  0  0  -0.302798  -0.524674  0  2.322139  0
+O  O82  1  0.04323774  0.22129139  0.72027379  1  0  -0.303699  0  2.403026  0  0  -0.233031  0  2.630331  0  0  -0.251349  0  2.634118  0  0  -0.149961  -0.22036  0  2.627533  0
+O  O83  1  0.14667869  0.99753748  0.60434969  1  0  -0.599491  0  1.892936  0  0  -0.557823  0  2.105365  0  0  -0.579342  0  2.098243  0  0  -0.328972  -0.543136  0  2.109845  0
+O  O84  1  0.18507963  0.85224632  0.72591098  1  0  -0.679945  0  2.065474  0  0  -0.603806  0  2.340727  0  0  -0.635049  0  2.328304  0  0  -0.342513  -0.582495  0  2.348237  0
+O  O85  1  0.83562660  0.78218769  0.31312238  1  0  -0.823246  0  1.885323  0  0  -0.773289  0  2.094618  0  0  -0.790532  0  2.067626  0  0  -0.556129  -0.761183  0  2.114363  0
+O  O86  1  0.52488883  0.54176735  0.25917599  1  0  -0.807151  0  1.8811  0  0  -0.753384  0  2.078659  0  0  -0.773761  0  2.051267  0  0  -0.555963  -0.739122  0  2.097411  0

qmof_database/relaxed_structures/qmof-2e97dc7.cif

@@ -0,0 +1,151 @@
+# generated using pymatgen
+data_SmH8C9O8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.80020883
+_cell_length_b   8.27359611
+_cell_length_c   19.09073686
+_cell_angle_alpha   89.99999094
+_cell_angle_beta   89.99997535
+_cell_angle_gamma   106.11499525
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   SmH8C9O8
+_chemical_formula_sum   'Sm4 H32 C36 O32'
+_cell_volume   1183.62461065
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Sm  Sm0  1  0.75798215  0.25300507  0.51785264  1  0  2.327985  0  1.633598  0  0  2.235071  0  1.992241  0  0  2.27813  0  1.947633  0  0  1.500311  2.141297  0  2.140765  0
+Sm  Sm1  1  0.74201907  0.74699392  0.01785516  1  0  2.327976  0  1.633555  0  0  2.235059  0  1.992185  0  0  2.278113  0  1.947582  0  0  1.50035  2.141293  0  2.14069  0
+Sm  Sm2  1  0.24202008  0.74699339  0.48214583  1  0  2.327953  0  1.633553  0  0  2.235031  0  1.992187  0  0  2.278087  0  1.947581  0  0  1.500329  2.14125  0  2.140713  0
+Sm  Sm3  1  0.25798226  0.25300581  0.98214750  1  0  2.327951  0  1.633634  0  0  2.235035  0  1.992277  0  0  2.278088  0  1.947673  0  0  1.500317  2.141238  0  2.14084  0
+H  H4  1  0.51308820  0.24592517  0.63960333  1  0  0.437187  0  0.808373  0  0  0.422818  0  0.857707  0  0  0.430502  0  0.849135  0  0  0.333486  0.41715  0  0.86324  0
+H  H5  1  0.98691218  0.75408003  0.13960476  1  0  0.437209  0  0.808291  0  0  0.422843  0  0.857625  0  0  0.430528  0  0.849049  0  0  0.333498  0.417175  0  0.863157  0
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+O  O83  1  0.14382729  0.59993461  0.37495092  1  0  -0.719835  0  1.992845  0  0  -0.678371  0  2.234959  0  0  -0.70227  0  2.221891  0  0  -0.394757  -0.653993  0  2.245596  0
+O  O84  1  0.43012960  0.39316675  0.07535115  1  0  -0.78981  0  2.077994  0  0  -0.751709  0  2.351094  0  0  -0.775499  0  2.335305  0  0  -0.415433  -0.723056  0  2.361045  0
+O  O85  1  0.06987472  0.60683779  0.57535283  1  0  -0.789871  0  2.078037  0  0  -0.751761  0  2.351102  0  0  -0.775553  0  2.335311  0  0  -0.415456  -0.72311  0  2.361052  0
+O  O86  1  0.56987247  0.60683550  0.92464889  1  0  -0.789834  0  2.077956  0  0  -0.751737  0  2.351049  0  0  -0.77554  0  2.335286  0  0  -0.415462  -0.723087  0  2.361  0
+O  O87  1  0.93012772  0.39316572  0.42464878  1  0  -0.78988  0  2.077954  0  0  -0.751777  0  2.351036  0  0  -0.775574  0  2.335252  0  0  -0.415462  -0.723129  0  2.36099  0
+O  O88  1  0.05447136  0.20465663  0.53511134  1  0  -0.658173  0  2.090022  0  0  -0.608931  0  2.321764  0  0  -0.632074  0  2.310853  0  0  -0.346995  -0.586241  0  2.330559  0
+O  O89  1  0.44552383  0.79534292  0.03511592  1  0  -0.657925  0  2.090531  0  0  -0.608734  0  2.32219  0  0  -0.631868  0  2.311279  0  0  -0.346875  -0.586047  0  2.330982  0
+O  O90  1  0.94552522  0.79534437  0.46488346  1  0  -0.657914  0  2.090664  0  0  -0.608731  0  2.322325  0  0  -0.63187  0  2.311417  0  0  -0.346856  -0.586045  0  2.331119  0
+O  O91  1  0.55447108  0.20465683  0.96488674  1  0  -0.658061  0  2.090056  0  0  -0.608823  0  2.321768  0  0  -0.631963  0  2.310855  0  0  -0.346927  -0.586129  0  2.330559  0
+O  O92  1  0.20009354  0.00477180  0.54399470  1  0  -0.65708  0  2.101758  0  0  -0.608822  0  2.336866  0  0  -0.633038  0  2.326665  0  0  -0.327525  -0.585447  0  2.344476  0
+O  O93  1  0.29989870  0.99522650  0.04399877  1  0  -0.657146  0  2.101342  0  0  -0.608943  0  2.33637  0  0  -0.633162  0  2.326169  0  0  -0.327605  -0.585564  0  2.343984  0
+O  O94  1  0.79989807  0.99522544  0.45599906  1  0  -0.657255  0  2.101164  0  0  -0.60905  0  2.33617  0  0  -0.63327  0  2.325968  0  0  -0.327658  -0.585674  0  2.34379  0
+O  O95  1  0.70009125  0.00476949  0.95600442  1  0  -0.657171  0  2.101627  0  0  -0.608927  0  2.336711  0  0  -0.633142  0  2.326508  0  0  -0.327607  -0.585555  0  2.344326  0
+O  O96  1  0.48827929  0.25050181  0.58985094  1  0  -0.878987  0  1.856559  0  0  -0.838436  0  2.042491  0  0  -0.855873  0  2.014317  0  0  -0.619061  -0.819484  0  2.066032  0
+O  O97  1  0.01172224  0.74949769  0.08985298  1  0  -0.878982  0  1.856504  0  0  -0.838415  0  2.042463  0  0  -0.855848  0  2.014291  0  0  -0.619061  -0.819459  0  2.06599  0
+O  O98  1  0.51172278  0.74950044  0.41014753  1  0  -0.879031  0  1.856449  0  0  -0.838476  0  2.042412  0  0  -0.85591  0  2.014241  0  0  -0.619061  -0.819521  0  2.065946  0
+O  O99  1  0.98827909  0.25050204  0.91014916  1  0  -0.878998  0  1.856506  0  0  -0.83845  0  2.042438  0  0  -0.855884  0  2.014264  0  0  -0.619072  -0.819494  0  2.06598  0
+O  O100  1  0.68596687  0.52106035  0.50169507  1  0  -0.913622  0  1.884305  0  0  -0.871371  0  2.087612  0  0  -0.889192  0  2.056357  0  0  -0.632883  -0.851266  0  2.111808  0
+O  O101  1  0.81403452  0.47893488  0.00169602  1  0  -0.913735  0  1.884202  0  0  -0.871544  0  2.087399  0  0  -0.88937  0  2.056175  0  0  -0.632935  -0.851441  0  2.111602  0
+O  O102  1  0.31403552  0.47893435  0.49830445  1  0  -0.913718  0  1.884225  0  0  -0.871513  0  2.087455  0  0  -0.889333  0  2.056188  0  0  -0.632948  -0.851409  0  2.111658  0
+O  O103  1  0.18596696  0.52106107  0.99830507  1  0  -0.91367  0  1.884287  0  0  -0.871441  0  2.087528  0  0  -0.889277  0  2.056302  0  0  -0.632926  -0.851335  0  2.111729  0

qmof_database/relaxed_structures/qmof-3433e2e.cif

@@ -0,0 +1,79 @@
+# generated using pymatgen
+data_AlH6C9SO6
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.69428282
+_cell_length_b   11.10056449
+_cell_length_c   12.98941290
+_cell_angle_alpha   75.10206245
+_cell_angle_beta   71.90657971
+_cell_angle_gamma   73.12189277
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AlH6C9SO6
+_chemical_formula_sum   'Al2 H12 C18 S2 O12'
+_cell_volume   863.08330595
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Al  Al0  1  0.50000044  0.49999726  0.50000353  1  2.507965  0  0.39714  1.642623  0  2.59494  0
+Al  Al1  1  0.00000072  0.49999811  0.49999900  1  2.500721  0  0.401766  1.636263  0  2.568984  0
+H  H2  1  0.29012736  0.58212657  0.36622626  1  0.638626  0  0.349719  0.4266  0  0.862606  0
+H  H3  1  0.70987952  0.41787607  0.63377557  1  0.638706  0  0.349748  0.426696  0  0.862527  0
+H  H4  1  0.67796617  0.11042195  0.57503979  1  0.078255  0  0.10434  0.109721  0  1.01819  0
+H  H5  1  0.32204865  0.88957774  0.42495357  1  0.078214  0  0.104319  0.109719  0  1.018233  0
+H  H6  1  0.91421728  0.92698068  0.62695435  1  0.029989  0  0.088243  0.122849  0  1.003071  0
+H  H7  1  0.82704312  0.78094244  0.66174184  1  0.025244  0  0.089603  0.127207  0  1.001535  0
+H  H8  1  0.00937330  0.81639212  0.53450688  1  0.059492  0  0.100704  0.150295  0  1.002891  0
+H  H9  1  0.99064318  0.18360308  0.46549387  1  0.059249  0  0.100687  0.150235  0  1.002899  0
+H  H10  1  0.17296136  0.21906216  0.33825928  1  0.025227  0  0.089621  0.127185  0  1.001446  0
+H  H11  1  0.08578875  0.07302387  0.37304731  1  0.030114  0  0.088299  0.122884  0  1.003109  0
+H  H12  1  0.46368477  0.56695081  0.87368623  1  0.602601  0  0.304679  0.319424  0  0.973198  0
+H  H13  1  0.53631583  0.43304120  0.12631739  1  0.602676  0  0.304678  0.319426  0  0.97313  0
+C  C14  1  0.86590830  0.50065833  0.30362003  1  1.645102  0  0.258159  0.662751  0  4.146576  0
+C  C15  1  0.64403260  0.72900951  0.49478060  1  1.569597  0  0.266651  0.647085  0  4.085985  0
+C  C16  1  0.13409715  0.49934066  0.69638025  1  1.645327  0  0.25827  0.662969  0  4.146464  0
+C  C17  1  0.35597424  0.27098292  0.50521893  1  1.569505  0  0.266768  0.647306  0  4.085908  0
+C  C18  1  0.57518491  0.86835179  0.50015221  1  -0.102536  0  -0.015717  -0.096194  0  3.938622  0
+C  C19  1  0.42481955  0.13164289  0.49984347  1  -0.102051  0  -0.015732  -0.096312  0  3.938691  0
+C  C20  1  0.68151839  0.92846538  0.54407732  1  -0.004113  0  6.9e-05  0.157551  0  3.950297  0
+C  C21  1  0.31848480  0.07153186  0.45592125  1  -0.004148  0  -3e-06  0.157565  0  3.950497  0
+C  C22  1  0.60129203  0.05981467  0.54215532  1  0.051279  0  -0.087271  -0.16308  0  3.969674  0
+C  C23  1  0.39872011  0.94018431  0.45783546  1  0.05175  0  -0.087245  -0.163155  0  3.96984  0
+C  C24  1  0.20132489  0.52838760  0.87112890  1  0.621859  0  0.09238  0.287947  0  4.074561  0
+C  C25  1  0.79866431  0.47161989  0.12887097  1  0.621612  0  0.092335  0.287695  0  4.074695  0
+C  C26  1  0.07654934  0.50317421  0.81412195  1  -0.132967  0  -0.03363  -0.236833  0  3.900125  0
+C  C27  1  0.92344456  0.49683389  0.18587172  1  -0.132622  0  -0.033636  -0.23661  0  3.900046  0
+C  C28  1  0.90099071  0.48296088  0.01417257  1  -0.20189  0  -0.037965  -0.130797  0  4.132234  0
+C  C29  1  0.09899156  0.51705476  0.98583096  1  -0.132497  0  -0.037999  -0.130975  0  4.13218  0
+C  C30  1  0.86820143  0.85998473  0.59427946  1  -0.02941  0  -0.241138  -0.409689  0  3.962139  0
+C  C31  1  0.13180996  0.14001149  0.40572036  1  -0.029182  0  -0.241149  -0.409585  0  3.962058  0
+S  S32  1  0.83740088  0.46447168  0.90113157  1  0.199449  0  0.074097  0.105198  0  2.879731  0
+S  S33  1  0.16258338  0.53554311  0.09887102  1  0.198991  0  0.074164  0.105227  0  2.879918  0
+O  O34  1  0.66992594  0.50060798  0.35360054  1  -1.259109  0  -0.225899  -0.571649  0  2.371472  0
+O  O35  1  0.84072783  0.67351243  0.49245534  1  -1.26904  0  -0.235546  -0.595405  0  2.380015  0
+O  O36  1  0.98838400  0.49491598  0.65401185  1  -1.251968  0  -0.239542  -0.590687  0  2.300677  0
+O  O37  1  0.49786976  0.32379870  0.50978545  1  -1.254449  0  -0.238539  -0.595988  0  2.34808  0
+O  O38  1  0.33008036  0.49938910  0.64639990  1  -1.259213  0  -0.225938  -0.571696  0  2.3714  0
+O  O39  1  0.15928484  0.32648123  0.50754158  1  -1.268941  0  -0.235627  -0.595476  0  2.380142  0
+O  O40  1  0.01161818  0.50508613  0.34599540  1  -1.251785  0  -0.239435  -0.59058  0  2.300742  0
+O  O41  1  0.50213016  0.67620181  0.49021852  1  -1.254431  0  -0.238517  -0.595883  0  2.348156  0
+O  O42  1  0.25387775  0.55867858  0.44594568  1  -1.445116  0  -0.448685  -0.984884  0  2.180732  0
+O  O43  1  0.74612273  0.44131742  0.55405581  1  -1.445228  0  -0.448713  -0.985  0  2.180755  0
+O  O44  1  0.39274086  0.56023153  0.82056962  1  -1.110533  0  -0.324257  -0.381012  0  2.355965  0
+O  O45  1  0.60726702  0.43974033  0.17943676  1  -1.110322  0  -0.324253  -0.380936  0  2.355735  0

qmof_database/relaxed_structures/qmof-363bce5.cif

@@ -0,0 +1,71 @@
+# generated using pymatgen
+data_KBHC4N3O2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.24255624
+_cell_length_b   7.11048252
+_cell_length_c   9.27725683
+_cell_angle_alpha   110.71691028
+_cell_angle_beta   107.67513754
+_cell_angle_gamma   94.98615003
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   KBHC4N3O2
+_chemical_formula_sum   'K2 B2 H2 C8 N6 O4'
+_cell_volume   358.15538209
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+K  K0  1  0.48150951  0.44035838  0.82477429  1  0  0.918501  0  0.454696  0  0  0.861193  0  0.650269  0  0  0.874302  0  0.631021  0  0  0.820588  0.851494  0  0.663967  0
+K  K1  1  0.15683761  0.61570389  0.17524628  1  0  0.918168  0  0.454958  0  0  0.860794  0  0.650562  0  0  0.873909  0  0.631331  0  0  0.8204  0.851144  0  0.664166  0
+B  B2  1  0.66724418  0.17470891  0.27891291  1  0  0.094441  0  3.51309  0  0  0.018401  0  3.73701  0  0  0.024177  0  3.734247  0  0  -0.203602  0.014388  0  3.739382  0
+B  B3  1  0.88845457  0.89581646  0.72117787  1  0  0.094725  0  3.512031  0  0  0.018628  0  3.735422  0  0  0.024735  0  3.731945  0  0  -0.203943  0.014254  0  3.73876  0
+H  H4  1  0.26705374  0.05373379  0.42890277  1  0  0.380655  0  0.907429  0  0  0.347785  0  0.996398  0  0  0.359646  0  0.982957  0  0  0.305557  0.339453  0  1.005744  0
+H  H5  1  0.33812965  0.62468451  0.57091057  1  0  0.381508  0  0.90913  0  0  0.348778  0  0.997468  0  0  0.360629  0  0.984115  0  0  0.305676  0.340409  0  1.006816  0
+C  C6  1  0.50515512  0.24054986  0.14674438  1  0  0.18402  0  3.570238  0  0  0.191168  0  3.838798  0  0  0.199174  0  3.852421  0  0  0.229239  0.185629  0  3.829806  0
+C  C7  1  0.85834791  0.09381826  0.85308489  1  0  0.18264  0  3.573562  0  0  0.18989  0  3.842319  0  0  0.197851  0  3.855935  0  0  0.229033  0.1844  0  3.833346  0
+C  C8  1  0.71223248  0.95556906  0.19028175  1  0  0.181707  0  3.559606  0  0  0.188809  0  3.829805  0  0  0.196245  0  3.843347  0  0  0.230638  0.183609  0  3.820958  0
+C  C9  1  0.02240019  0.76565475  0.81014528  1  0  0.182658  0  3.56114  0  0  0.189923  0  3.831275  0  0  0.197341  0  3.844778  0  0  0.231905  0.184764  0  3.822454  0
+C  C10  1  0.90352962  0.33929988  0.37145708  1  0  0.202411  0  3.526839  0  0  0.204919  0  3.794232  0  0  0.212494  0  3.808957  0  0  0.248536  0.199836  0  3.784349  0
+C  C11  1  0.03211787  0.96781258  0.62861855  1  0  0.20238  0  3.527056  0  0  0.204942  0  3.794912  0  0  0.212472  0  3.809614  0  0  0.247948  0.199915  0  3.785056  0
+C  C12  1  0.54356849  0.17324501  0.41223260  1  0  0.505158  0  3.758058  0  0  0.485354  0  4.054476  0  0  0.511166  0  4.05007  0  0  0.254358  0.467716  0  4.056907  0
+C  C13  1  0.63149468  0.76069052  0.58769902  1  0  0.505119  0  3.758084  0  0  0.485537  0  4.054578  0  0  0.511286  0  4.050178  0  0  0.253988  0.467951  0  4.056987  0
+N  N14  1  0.38759311  0.29697444  0.05361292  1  0  -0.467648  0  2.74435  0  0  -0.44405  0  2.996364  0  0  -0.455857  0  3.008278  0  0  -0.445398  -0.435951  0  2.988468  0
+N  N15  1  0.83381651  0.24333964  0.94607690  1  0  -0.466517  0  2.747195  0  0  -0.442878  0  2.999166  0  0  -0.454709  0  3.011143  0  0  -0.445192  -0.434767  0  2.991203  0
+N  N16  1  0.74597697  0.79402917  0.12474035  1  0  -0.459594  0  2.697056  0  0  -0.4377  0  2.943986  0  0  -0.447847  0  2.954632  0  0  -0.418573  -0.430776  0  2.937035  0
+N  N17  1  0.12181072  0.66962068  0.87568767  1  0  -0.460538  0  2.699421  0  0  -0.43876  0  2.946432  0  0  -0.448963  0  2.957106  0  0  -0.420364  -0.431797  0  2.939428  0
+N  N18  1  0.07588361  0.46227694  0.43889959  1  0  -0.419608  0  2.780222  0  0  -0.386731  0  3.021038  0  0  -0.399525  0  3.032892  0  0  -0.319042  -0.378044  0  3.013116  0
+N  N19  1  0.13672528  0.02326467  0.56099637  1  0  -0.419762  0  2.780235  0  0  -0.386757  0  3.021316  0  0  -0.399591  0  3.033201  0  0  -0.318481  -0.378061  0  3.013337  0
+O  O20  1  0.33335457  0.04696602  0.34062897  1  0  -0.566952  0  2.162181  0  0  -0.515859  0  2.385999  0  0  -0.538832  0  2.374463  0  0  -0.37152  -0.49949  0  2.39338  0
+O  O21  1  0.49272932  0.70637704  0.65928749  1  0  -0.568505  0  2.163291  0  0  -0.517582  0  2.387031  0  0  -0.540582  0  2.375484  0  0  -0.3718  -0.501138  0  2.394478  0
+O  O22  1  0.62785180  0.27856868  0.56146547  1  0  -0.552698  0  2.001108  0  0  -0.513179  0  2.224946  0  0  -0.535002  0  2.222099  0  0  -0.330196  -0.497745  0  2.226341  0
+O  O23  1  0.56670851  0.71636427  0.43840637  1  0  -0.55227  0  2.00245  0  0  -0.512625  0  2.225727  0  0  -0.534519  0  2.223031  0  0  -0.329756  -0.497191  0  2.227096  0

qmof_database/relaxed_structures/qmof-369bb4b.cif

@@ -0,0 +1,124 @@
+# generated using pymatgen
+data_Cu2H20C17S(IN2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.89577809
+_cell_length_b   9.89578320
+_cell_length_c   11.10815467
+_cell_angle_alpha   76.63383916
+_cell_angle_beta   76.63389466
+_cell_angle_gamma   85.21296468
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu2H20C17S(IN2)2
+_chemical_formula_sum   'Cu4 H40 C34 S2 I4 N8'
+_cell_volume   1029.13269671
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.15231960  0.37128557  0.32022704  1  0  0.283504  0.164372  0  2.792761  0
+Cu  Cu1  1  0.37128736  0.15232143  0.82022619  1  0  0.283518  0.164403  0  2.792783  0
+Cu  Cu2  1  0.27019501  0.17389670  0.22756014  1  0  0.276793  0.133393  0  2.767352  0
+Cu  Cu3  1  0.17389613  0.27019586  0.72756162  1  0  0.276791  0.13339  0  2.767338  0
+H  H4  1  0.19466099  0.69508303  0.96632119  1  0  0.08434  0.09659  0  1.027146  0
+H  H5  1  0.69508368  0.19466166  0.46632047  1  0  0.084334  0.096563  0  1.027125  0
+H  H6  1  0.17820504  0.51715844  0.96489940  1  0  0.087006  0.110029  0  1.036629  0
+H  H7  1  0.51715885  0.17820387  0.46489993  1  0  0.086974  0.109968  0  1.036663  0
+H  H8  1  0.22820162  0.55825531  0.09565708  1  0  0.089963  0.107178  0  1.072561  0
+H  H9  1  0.55825483  0.22820163  0.59565712  1  0  0.089967  0.107151  0  1.072563  0
+H  H10  1  0.90360177  0.57980905  0.95813700  1  0  0.1016  0.084868  0  1.005286  0
+H  H11  1  0.57981067  0.90360086  0.45813782  1  0  0.10158  0.084857  0  1.005306  0
+H  H12  1  0.93551253  0.75317903  0.96242820  1  0  0.098456  0.076567  0  1.013667  0
+H  H13  1  0.75317903  0.93551264  0.46242921  1  0  0.098457  0.076569  0  1.013666  0
+H  H14  1  0.71490946  0.74425100  0.10860170  1  0  0.101252  0.083654  0  1.017061  0
+H  H15  1  0.74425185  0.71490966  0.60860219  1  0  0.10124  0.08362  0  1.017075  0
+H  H16  1  0.71612473  0.55853461  0.14122955  1  0  0.095002  0.073452  0  1.006627  0
+H  H17  1  0.55853466  0.71612423  0.64123116  1  0  0.094995  0.073416  0  1.006635  0
+H  H18  1  0.70577820  0.49098036  0.37211760  1  0  0.093828  0.104081  0  0.999626  0
+H  H19  1  0.49097754  0.70577892  0.87211772  1  0  0.093842  0.104097  0  0.999619  0
+H  H20  1  0.65058529  0.66809792  0.36775997  1  0  0.102219  0.119667  0  1.001532  0
+H  H21  1  0.66809681  0.65058549  0.86775995  1  0  0.102216  0.119675  0  1.001529  0
+H  H22  1  0.79231842  0.59840991  0.43858750  1  0  0.10386  0.117562  0  1.035644  0
+H  H23  1  0.59840855  0.79231857  0.93858655  1  0  0.103856  0.11757  0  1.035646  0
+H  H24  1  0.98842920  0.83394350  0.30649889  1  0  0.095648  0.10365  0  1.021203  0
+H  H25  1  0.83394191  0.98842771  0.80649924  1  0  0.095653  0.103664  0  1.021198  0
+H  H26  1  0.97796901  0.94101398  0.48698886  1  0  0.087887  0.085442  0  1.03585  0
+H  H27  1  0.94101316  0.97796761  0.98698999  1  0  0.087847  0.085363  0  1.03581  0
+H  H28  1  0.01306695  0.79573835  0.69536277  1  0  0.086419  0.095127  0  1.035612  0
+H  H29  1  0.79573624  0.01306628  0.19536393  1  0  0.086405  0.095095  0  1.035579  0
+H  H30  1  0.07358870  0.54308800  0.71224088  1  0  0.087256  0.095339  0  1.059469  0
+H  H31  1  0.54308614  0.07358740  0.21224107  1  0  0.087258  0.095347  0  1.059484  0
+H  H32  1  0.86418136  0.33558479  0.53710580  1  0  0.100904  0.124681  0  0.997527  0
+H  H33  1  0.33558410  0.86418059  0.03710427  1  0  0.100901  0.124644  0  0.997559  0
+H  H34  1  0.95235019  0.18174990  0.60369449  1  0  0.103565  0.133693  0  0.978422  0
+H  H35  1  0.18174752  0.95234796  0.10369439  1  0  0.103558  0.133659  0  0.978444  0
+H  H36  1  0.58187518  0.39151757  0.93463650  1  0  0.092899  0.093007  0  1.032386  0
+H  H37  1  0.39151747  0.58187462  0.43463496  1  0  0.092901  0.092995  0  1.032401  0
+H  H38  1  0.75205209  0.35029266  0.07796825  1  0  0.095127  0.102035  0  1.032484  0
+H  H39  1  0.35029312  0.75205341  0.57796747  1  0  0.095131  0.102059  0  1.032466  0
+H  H40  1  0.00088050  0.29895530  0.98776859  1  0  0.098779  0.075482  0  1.039632  0
+H  H41  1  0.29895459  0.00088047  0.48776730  1  0  0.098793  0.07549  0  1.039639  0
+H  H42  1  0.66766193  0.36729829  0.71053949  1  0  0.089917  0.107723  0  1.044396  0
+H  H43  1  0.36729630  0.66766253  0.21053895  1  0  0.089911  0.107699  0  1.044408  0
+C  C44  1  0.97427310  0.60213305  0.21596737  1  0  0.344258  0.399732  0  4.097855  0
+C  C45  1  0.60213319  0.97427417  0.71596763  1  0  0.344217  0.399705  0  4.097801  0
+C  C46  1  0.16282744  0.59229764  0.02623188  1  0  -0.143656  -0.257442  0  3.926738  0
+C  C47  1  0.59229768  0.16282706  0.52623194  1  0  -0.143609  -0.257251  0  3.926651  0
+C  C48  1  0.91100391  0.64838825  0.02110302  1  0  -0.052164  -0.069265  0  3.860981  0
+C  C49  1  0.64838843  0.91100243  0.52110385  1  0  -0.052166  -0.069279  0  3.861111  0
+C  C50  1  0.78014614  0.64964834  0.12640397  1  0  -0.055446  -0.073987  0  3.872559  0
+C  C51  1  0.64964907  0.78014556  0.62640366  1  0  -0.055394  -0.073848  0  3.872556  0
+C  C52  1  0.74172623  0.59673758  0.36128607  1  0  -0.134546  -0.246476  0  3.911442  0
+C  C53  1  0.59673636  0.74172638  0.86128511  1  0  -0.134554  -0.246513  0  3.911451  0
+C  C54  1  0.03596283  0.62569411  0.40401894  1  0  0.089442  0.210229  0  4.075398  0
+C  C55  1  0.62569302  0.03596412  0.90401987  1  0  0.089435  0.210215  0  4.075385  0
+C  C56  1  0.00407556  0.76901238  0.39634687  1  0  -0.106796  -0.192465  0  3.972033  0
+C  C57  1  0.76901114  0.00407615  0.89634805  1  0  -0.106771  -0.192478  0  3.971979  0
+C  C58  1  0.99670691  0.82882386  0.49933724  1  0  -0.093493  -0.056994  0  4.036593  0
+C  C59  1  0.82882231  0.99670686  0.99933908  1  0  -0.093528  -0.056977  0  4.036525  0
+C  C60  1  0.01737854  0.74803028  0.61534275  1  0  -0.11143  -0.112901  0  4.029921  0
+C  C61  1  0.74802836  0.01737722  0.11534398  1  0  -0.111363  -0.112775  0  4.029883  0
+C  C62  1  0.05088006  0.60708839  0.62494981  1  0  -0.100728  -0.107504  0  4.02253  0
+C  C63  1  0.60708625  0.05088005  0.12494983  1  0  -0.100743  -0.107565  0  4.022676  0
+C  C64  1  0.06133841  0.54636119  0.52100365  1  0  -0.031308  -0.046166  0  3.916265  0
+C  C65  1  0.54635999  0.06133875  0.02100517  1  0  -0.031289  -0.046164  0  3.916462  0
+C  C66  1  0.93411715  0.29367302  0.60122568  1  0  -0.147391  -0.264803  0  3.88315  0
+C  C67  1  0.29367276  0.93411674  0.10122482  1  0  -0.14731  -0.264554  0  3.883058  0
+C  C68  1  0.87878799  0.31878525  0.73205617  1  0  0.107063  0.2518  0  3.947464  0
+C  C69  1  0.31878493  0.87878726  0.23205453  1  0  0.106966  0.251511  0  3.94759  0
+C  C70  1  0.69137311  0.36709424  0.89919182  1  0  -0.07294  -0.027486  0  3.975706  0
+C  C71  1  0.36709417  0.69137254  0.39919201  1  0  -0.072942  -0.027477  0  3.975671  0
+C  C72  1  0.78527394  0.34571205  0.97833777  1  0  -0.088693  -0.132762  0  3.992472  0
+C  C73  1  0.34571240  0.78527495  0.47833659  1  0  -0.088694  -0.132786  0  3.992492  0
+C  C74  1  0.92415142  0.31528905  0.92879619  1  0  0.040184  0.094129  0  3.933626  0
+C  C75  1  0.31528830  0.92415051  0.42879556  1  0  0.040191  0.09413  0  3.933642  0
+C  C76  1  0.73947502  0.35404733  0.77382826  1  0  -0.088908  -0.161936  0  3.923991  0
+C  C77  1  0.35404612  0.73947442  0.27382957  1  0  -0.088893  -0.161851  0  3.923985  0
+S  S78  1  0.10636118  0.36623273  0.53267890  1  0  -0.038149  0.095831  0  3.566316  0
+S  S79  1  0.36623143  0.10635936  0.03267808  1  0  -0.038196  0.095759  0  3.566332  0
+I  I80  1  0.42465463  0.36727818  0.24071764  1  0  -0.207186  -0.368273  0  1.836632  0
+I  I81  1  0.36727965  0.42465500  0.74071792  1  0  -0.207192  -0.368293  0  1.83665  0
+I  I82  1  0.99781506  0.20514839  0.26088298  1  0  -0.218357  -0.371649  0  1.765893  0
+I  I83  1  0.20514762  0.99781696  0.76088306  1  0  -0.218352  -0.371646  0  1.765885  0
+N  N84  1  0.05432189  0.56554100  0.29991655  1  0  -0.4094  -0.444926  0  3.625148  0
+N  N85  1  0.56554084  0.05432238  0.79991651  1  0  -0.409383  -0.444881  0  3.625106  0
+N  N86  1  0.01898837  0.59804433  0.09194847  1  0  -0.283584  -0.064971  0  3.648494  0
+N  N87  1  0.59804527  0.01898691  0.59194863  1  0  -0.283596  -0.065092  0  3.648584  0
+N  N88  1  0.83586106  0.64207015  0.23942523  1  0  -0.292608  -0.105524  0  3.593757  0
+N  N89  1  0.64206995  0.83586005  0.73942518  1  0  -0.292596  -0.105521  0  3.593703  0
+N  N90  1  0.97068547  0.30289312  0.80813963  1  0  -0.360391  -0.233781  0  3.606792  0
+N  N91  1  0.30289236  0.97068551  0.30813968  1  0  -0.360362  -0.233665  0  3.606696  0

qmof_database/relaxed_structures/qmof-425ee31.cif

@@ -0,0 +1,75 @@
+# generated using pymatgen
+data_CdH14C18S2(NO)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.85408897
+_cell_length_b   5.84484555
+_cell_length_c   16.90926114
+_cell_angle_alpha   74.76226298
+_cell_angle_beta   103.08891860
+_cell_angle_gamma   69.26996618
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH14C18S2(NO)4
+_chemical_formula_sum   'Cd1 H14 C18 S2 N4 O4'
+_cell_volume   488.27121890
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cd  Cd0  1  0.36160282  0.63850788  0.49934510  1  0  0.762273  0.797218  0  2.331572  0
+H  H1  1  0.36688347  0.11039820  0.61852492  1  0  0.105516  0.085381  0  1.052708  0
+H  H2  1  0.62863539  0.89380677  0.38134307  1  0  0.106301  0.085215  0  1.05214  0
+H  H3  1  0.46646349  0.86249313  0.77773752  1  0  0.104364  0.121229  0  1.022765  0
+H  H4  1  0.56114920  0.10946153  0.22269940  1  0  0.103773  0.121589  0  1.022414  0
+H  H5  1  0.86595320  0.44249776  0.67836498  1  0  0.110886  0.083671  0  1.043239  0
+H  H6  1  0.18262234  0.50867517  0.32243767  1  0  0.110773  0.08366  0  1.04501  0
+H  H7  1  0.76576784  0.93243392  0.89071329  1  0  0.106972  0.108593  0  1.019682  0
+H  H8  1  0.27018524  0.03149830  0.10990270  1  0  0.105761  0.108484  0  1.018948  0
+H  H9  1  0.03399367  0.14399613  0.92699918  1  0  0.107743  0.100297  0  0.995549  0
+H  H10  1  0.99429616  0.82796751  0.07329052  1  0  0.10849  0.100131  0  0.997189  0
+H  H11  1  0.12143299  0.49919706  0.77700167  1  0  0.097603  0.11652  0  1.062655  0
+H  H12  1  0.91042126  0.46879282  0.22331815  1  0  0.096389  0.114516  0  1.067506  0
+H  H13  1  0.42959348  0.36492047  0.03685271  1  0  0.300244  0.352434  0  0.993656  0
+H  H14  1  0.57116268  0.63433368  0.96246938  1  0  0.299927  0.352703  0  0.993318  0
+C  C15  1  0.50450595  0.12453855  0.67025346  1  0  0.044916  0.09567  0  3.932767  0
+C  C16  1  0.51254689  0.85815034  0.32998622  1  0  0.044447  0.095677  0  3.932619  0
+C  C17  1  0.55869466  0.98980966  0.75849557  1  0  -0.08483  -0.117553  0  3.952313  0
+C  C18  1  0.47271805  0.97838334  0.24202613  1  0  -0.08454  -0.118149  0  3.950316  0
+C  C19  1  0.78140314  0.31329214  0.70346031  1  0  0.057832  0.069408  0  3.876846  0
+C  C20  1  0.25990469  0.64507514  0.29720345  1  0  0.059103  0.070236  0  3.877821  0
+C  C21  1  0.72596805  0.02796540  0.82104745  1  0  -0.064624  -0.070565  0  3.909465  0
+C  C22  1  0.31188229  0.93383640  0.17958872  1  0  -0.063535  -0.069731  0  3.906251  0
+C  C23  1  0.84231709  0.19292655  0.79414548  1  0  -0.00775  0.051015  0  4.01364  0
+C  C24  1  0.19961489  0.76473894  0.20652226  1  0  -0.009042  0.049693  0  4.014678  0
+C  C25  1  0.01032000  0.24080357  0.85888373  1  0  -0.056769  -0.0222  0  3.928204  0
+C  C26  1  0.02384939  0.72490129  0.14155337  1  0  -0.057386  -0.02313  0  3.931002  0
+C  C27  1  0.13373245  0.39472999  0.84281271  1  0  -0.102411  -0.26448  0  3.939955  0
+C  C28  1  0.89346139  0.57807789  0.15738783  1  0  -0.101813  -0.262197  0  3.940744  0
+C  C29  1  0.29392298  0.43724679  0.91198624  1  0  0.228053  0.621738  0  4.125188  0
+C  C30  1  0.71956811  0.54936813  0.08781504  1  0  0.22968  0.623295  0  4.12281  0
+C  C31  1  0.83571343  0.81241238  0.56507353  1  0  0.150643  0.269864  0  4.328729  0
+C  C32  1  0.04657367  0.30615876  0.43374175  1  0  0.150917  0.268603  0  4.327375  0
+S  S33  1  0.11085634  0.79976331  0.61784603  1  0  -0.132747  -0.286275  0  2.493492  0
+S  S34  1  0.94546593  0.14548065  0.38084805  1  0  -0.130308  -0.282955  0  2.498963  0
+N  N35  1  0.61328589  0.28463760  0.64329327  1  0  -0.325071  -0.245106  0  3.534595  0
+N  N36  1  0.40771224  0.69411565  0.35698318  1  0  -0.325099  -0.244299  0  3.536918  0
+N  N37  1  0.63370351  0.82062332  0.52775591  1  0  -0.401353  -0.469789  0  3.205199  0
+N  N38  1  0.11863418  0.42726604  0.47111066  1  0  -0.400798  -0.46776  0  3.203905  0
+O  O39  1  0.40988075  0.57709132  0.89363647  1  0  -0.289303  -0.508819  0  2.195539  0
+O  O40  1  0.60600611  0.40708486  0.10636550  1  0  -0.290462  -0.510426  0  2.194557  0
+O  O41  1  0.30811397  0.32429526  0.99306909  1  0  -0.332538  -0.491323  0  2.331854  0
+O  O42  1  0.68945905  0.67827385  0.00610787  1  0  -0.332229  -0.492083  0  2.333393  0

qmof_database/relaxed_structures/qmof-44e9836.cif

@@ -0,0 +1,103 @@
+# generated using pymatgen
+data_ZnH4C3(NO)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.68166909
+_cell_length_b   8.58357951
+_cell_length_c   9.99841186
+_cell_angle_alpha   89.99993516
+_cell_angle_beta   102.74631042
+_cell_angle_gamma   89.99982291
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH4C3(NO)3
+_chemical_formula_sum   'Zn4 H16 C12 N12 O12'
+_cell_volume   643.01106735
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.21013404  0.53618852  0.13784317  1  0  0.957988  0  1.918678  0  0  0.771518  0  2.373654  0  0  0.814928  0  2.328138  0  0  0.695514  0.740192  0  2.405644  0
+Zn  Zn1  1  0.78986928  0.03619105  0.36215887  1  0  0.957955  0  1.918725  0  0  0.77151  0  2.373689  0  0  0.814912  0  2.328176  0  0  0.695533  0.740183  0  2.405678  0
+Zn  Zn2  1  0.78985614  0.46381883  0.86215443  1  0  0.957974  0  1.918769  0  0  0.771539  0  2.373764  0  0  0.814936  0  2.328253  0  0  0.695515  0.740215  0  2.405752  0
+Zn  Zn3  1  0.21014250  0.96381630  0.63785001  1  0  0.958067  0  1.918705  0  0  0.771598  0  2.37372  0  0  0.815002  0  2.328202  0  0  0.695523  0.740274  0  2.405711  0
+H  H4  1  0.92168972  0.81548596  0.13732115  1  0  0.106343  0  0.927191  0  0  0.115167  0  0.989868  0  0  0.117859  0  0.98646  0  0  0.13745  0.112944  0  0.992774  0
+H  H5  1  0.07831385  0.31548225  0.36268165  1  0  0.106361  0  0.927101  0  0  0.115129  0  0.989842  0  0  0.117823  0  0.986432  0  0  0.13745  0.112908  0  0.992747  0
+H  H6  1  0.07831943  0.18451789  0.86268834  1  0  0.106455  0  0.927015  0  0  0.115087  0  0.989887  0  0  0.117779  0  0.986476  0  0  0.137425  0.112863  0  0.992789  0
+H  H7  1  0.92167770  0.68452394  0.63731715  1  0  0.106385  0  0.927098  0  0  0.115114  0  0.989877  0  0  0.117811  0  0.986469  0  0  0.137418  0.112887  0  0.992782  0
+H  H8  1  0.32467734  0.65864870  0.46406228  1  0  0.098889  0  0.948952  0  0  0.107844  0  1.012366  0  0  0.110428  0  1.009125  0  0  0.133615  0.105824  0  1.01499  0
+H  H9  1  0.67532549  0.15864850  0.03593957  1  0  0.098897  0  0.948972  0  0  0.107848  0  1.012394  0  0  0.110432  0  1.009155  0  0  0.133639  0.105828  0  1.015018  0
+H  H10  1  0.67533326  0.34135748  0.53595143  1  0  0.098874  0  0.949012  0  0  0.10781  0  1.012441  0  0  0.110394  0  1.009203  0  0  0.133656  0.105791  0  1.015065  0
+H  H11  1  0.32466864  0.84135186  0.96405663  1  0  0.098853  0  0.948962  0  0  0.107797  0  1.012392  0  0  0.11038  0  1.009151  0  0  0.133605  0.105776  0  1.015015  0
+H  H12  1  0.50450414  0.48624032  0.29954009  1  0  0.415942  0  0.844726  0  0  0.395619  0  0.903757  0  0  0.404419  0  0.89391  0  0  0.306579  0.38938  0  0.910777  0
+H  H13  1  0.49549369  0.98624509  0.20047066  1  0  0.41581  0  0.844878  0  0  0.395521  0  0.903834  0  0  0.404316  0  0.894001  0  0  0.306523  0.389282  0  0.910856  0
+H  H14  1  0.49548639  0.51374839  0.70046856  1  0  0.41571  0  0.844962  0  0  0.395424  0  0.903913  0  0  0.404216  0  0.894085  0  0  0.306474  0.389184  0  0.910934  0
+H  H15  1  0.50451673  0.01374362  0.79953701  1  0  0.415722  0  0.845006  0  0  0.395445  0  0.903926  0  0  0.404236  0  0.894102  0  0  0.306486  0.389205  0  0.910947  0
+H  H16  1  0.42808131  0.32126028  0.32881417  1  0  0.424807  0  0.875353  0  0  0.390733  0  0.943978  0  0  0.402512  0  0.926828  0  0  0.286694  0.382376  0  0.956131  0
+H  H17  1  0.57191283  0.82126838  0.17118519  1  0  0.424761  0  0.875436  0  0  0.390659  0  0.944102  0  0  0.402445  0  0.92694  0  0  0.286658  0.382305  0  0.95625  0
+H  H18  1  0.57191052  0.67873076  0.67119368  1  0  0.424761  0  0.875428  0  0  0.390633  0  0.944141  0  0  0.402418  0  0.926981  0  0  0.286623  0.382273  0  0.9563  0
+H  H19  1  0.42809464  0.17872732  0.82881304  1  0  0.424794  0  0.875386  0  0  0.390666  0  0.944104  0  0  0.402449  0  0.926945  0  0  0.286658  0.382306  0  0.95626  0
+C  C20  1  0.00915050  0.80333601  0.23808978  1  0  0.212823  0  3.685977  0  0  0.154431  0  3.955983  0  0  0.167988  0  3.969089  0  0  0.14308  0.145423  0  3.947411  0
+C  C21  1  0.99085044  0.30333465  0.26191263  1  0  0.21286  0  3.685924  0  0  0.154523  0  3.955925  0  0  0.168074  0  3.96903  0  0  0.143086  0.145512  0  3.947356  0
+C  C22  1  0.99085610  0.19666901  0.76192332  1  0  0.212754  0  3.685986  0  0  0.15456  0  3.955988  0  0  0.168119  0  3.969084  0  0  0.143082  0.145559  0  3.947413  0
+C  C23  1  0.00913968  0.69667154  0.73808296  1  0  0.212764  0  3.686012  0  0  0.154475  0  3.956004  0  0  0.168021  0  3.969114  0  0  0.143075  0.145473  0  3.947427  0
+C  C24  1  0.21241506  0.72298453  0.40479546  1  0  0.207187  0  3.699616  0  0  0.153462  0  3.965691  0  0  0.165701  0  3.980531  0  0  0.136997  0.145412  0  3.955592  0
+C  C25  1  0.78758618  0.22298510  0.09520607  1  0  0.20726  0  3.69946  0  0  0.15355  0  3.965548  0  0  0.165784  0  3.980385  0  0  0.137036  0.145498  0  3.955451  0
+C  C26  1  0.78759402  0.27702399  0.59521201  1  0  0.207254  0  3.699251  0  0  0.153619  0  3.965313  0  0  0.165854  0  3.980146  0  0  0.136993  0.145568  0  3.955219  0
+C  C27  1  0.21240400  0.77701875  0.90479152  1  0  0.207341  0  3.699526  0  0  0.153659  0  3.96559  0  0  0.165896  0  3.980425  0  0  0.137065  0.145607  0  3.955495  0
+C  C28  1  0.55216111  0.57318552  0.03471935  1  0  0.52851  0  3.926558  0  0  0.481002  0  4.225029  0  0  0.509686  0  4.220324  0  0  0.202698  0.461481  0  4.227554  0
+C  C29  1  0.44784579  0.07318067  0.46527419  1  0  0.52849  0  3.926217  0  0  0.480957  0  4.224748  0  0  0.509646  0  4.220031  0  0  0.202739  0.461445  0  4.227263  0
+C  C30  1  0.44779106  0.42681251  0.96525145  1  0  0.527957  0  3.926373  0  0  0.480404  0  4.224963  0  0  0.509059  0  4.220289  0  0  0.202468  0.460922  0  4.227439  0
+C  C31  1  0.55221291  0.92681153  0.53474883  1  0  0.528027  0  3.926273  0  0  0.480451  0  4.22489  0  0  0.50911  0  4.220212  0  0  0.202494  0.460957  0  4.227384  0
+N  N32  1  0.14798053  0.70276936  0.26868170  1  0  -0.422211  0  3.262212  0  0  -0.343677  0  3.557218  0  0  -0.366101  0  3.569971  0  0  -0.358662  -0.328188  0  3.54848  0
+N  N33  1  0.85202355  0.20276609  0.23132329  1  0  -0.42226  0  3.262151  0  0  -0.343754  0  3.557176  0  0  -0.366162  0  3.569914  0  0  -0.358713  -0.328265  0  3.548441  0
+N  N34  1  0.85202756  0.29723099  0.73133663  1  0  -0.422149  0  3.26218  0  0  -0.343704  0  3.557192  0  0  -0.36611  0  3.569922  0  0  -0.35865  -0.328217  0  3.548458  0
+N  N35  1  0.14797455  0.79723078  0.76867251  1  0  -0.422262  0  3.262308  0  0  -0.34378  0  3.557324  0  0  -0.366189  0  3.570062  0  0  -0.358706  -0.328291  0  3.548588  0
+N  N36  1  0.98966118  0.88188110  0.34870885  1  0  -0.263612  0  3.216298  0  0  -0.195595  0  3.506732  0  0  -0.211577  0  3.521802  0  0  -0.251806  -0.184815  0  3.496372  0
+N  N37  1  0.01033948  0.38188369  0.15129444  1  0  -0.263707  0  3.216323  0  0  -0.195661  0  3.506723  0  0  -0.211646  0  3.521795  0  0  -0.251835  -0.18488  0  3.496365  0
+N  N38  1  0.01035451  0.11813207  0.65129763  1  0  -0.263779  0  3.216201  0  0  -0.195727  0  3.506563  0  0  -0.211712  0  3.521636  0  0  -0.251829  -0.184956  0  3.496214  0
+N  N39  1  0.98964415  0.61813182  0.84870616  1  0  -0.263703  0  3.216321  0  0  -0.195681  0  3.506718  0  0  -0.211665  0  3.521797  0  0  -0.251803  -0.184901  0  3.49636  0
+N  N40  1  0.12045678  0.83093142  0.45614344  1  0  -0.282756  0  3.185112  0  0  -0.221118  0  3.473349  0  0  -0.2369  0  3.489933  0  0  -0.248974  -0.209895  0  3.462166  0
+N  N41  1  0.87954129  0.33093648  0.04385551  1  0  -0.282742  0  3.185018  0  0  -0.221121  0  3.473264  0  0  -0.236902  0  3.489847  0  0  -0.248961  -0.209897  0  3.46208  0
+N  N42  1  0.87956139  0.16907826  0.54385742  1  0  -0.282701  0  3.18491  0  0  -0.221137  0  3.473194  0  0  -0.236922  0  3.48978  0  0  -0.248948  -0.20991  0  3.462015  0
+N  N43  1  0.12043958  0.66907669  0.95614167  1  0  -0.282703  0  3.185074  0  0  -0.221089  0  3.473331  0  0  -0.236873  0  3.489916  0  0  -0.248938  -0.209865  0  3.462148  0
+O  O44  1  0.68255413  0.62143029  0.98917557  1  0  -0.558234  0  2.071653  0  0  -0.505954  0  2.322455  0  0  -0.53003  0  2.313299  0  0  -0.304447  -0.488996  0  2.328403  0
+O  O45  1  0.31742016  0.12141477  0.51081350  1  0  -0.558289  0  2.071012  0  0  -0.505965  0  2.321809  0  0  -0.53005  0  2.312651  0  0  -0.304504  -0.489004  0  2.32775  0
+O  O46  1  0.31739102  0.37857589  0.01078316  1  0  -0.558125  0  2.071259  0  0  -0.505761  0  2.321977  0  0  -0.529828  0  2.312839  0  0  -0.304521  -0.488813  0  2.327899  0
+O  O47  1  0.68261905  0.87858326  0.48922356  1  0  -0.558112  0  2.071254  0  0  -0.505756  0  2.322005  0  0  -0.529824  0  2.312867  0  0  -0.304534  -0.488804  0  2.327932  0
+O  O48  1  0.49631044  0.63467852  0.13374033  1  0  -0.621026  0  2.081161  0  0  -0.55206  0  2.30739  0  0  -0.577984  0  2.297313  0  0  -0.303434  -0.533817  0  2.313978  0
+O  O49  1  0.50368048  0.13467249  0.36625973  1  0  -0.620965  0  2.081583  0  0  -0.552026  0  2.307834  0  0  -0.577936  0  2.297752  0  0  -0.30342  -0.533787  0  2.314419  0
+O  O50  1  0.50365113  0.36530670  0.86623391  1  0  -0.620867  0  2.08116  0  0  -0.551914  0  2.307408  0  0  -0.577808  0  2.297329  0  0  -0.303383  -0.533678  0  2.313977  0
+O  O51  1  0.49636122  0.86530923  0.63377171  1  0  -0.620954  0  2.081188  0  0  -0.551973  0  2.30741  0  0  -0.577881  0  2.297339  0  0  -0.303414  -0.533733  0  2.313989  0
+O  O52  1  0.40103694  0.43551452  0.32246853  1  0  -0.804521  0  1.870809  0  0  -0.751262  0  2.067419  0  0  -0.77082  0  2.037649  0  0  -0.575174  -0.737224  0  2.088392  0
+O  O53  1  0.59895811  0.93551904  0.17753185  1  0  -0.804357  0  1.870944  0  0  -0.751076  0  2.067563  0  0  -0.770634  0  2.037795  0  0  -0.575093  -0.737041  0  2.088529  0
+O  O54  1  0.59894776  0.56447303  0.67752323  1  0  -0.804235  0  1.870904  0  0  -0.75094  0  2.067534  0  0  -0.7705  0  2.037778  0  0  -0.575022  -0.736898  0  2.088502  0
+O  O55  1  0.40105367  0.06447083  0.82247704  1  0  -0.804305  0  1.87095  0  0  -0.751021  0  2.067589  0  0  -0.770581  0  2.037828  0  0  -0.575079  -0.736981  0  2.088558  0

qmof_database/relaxed_structures/qmof-4786fd0.cif

@@ -0,0 +1,123 @@
+# generated using pymatgen
+data_Cu3H4C8(N11O)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.63310931
+_cell_length_b   8.63618883
+_cell_length_c   12.72041218
+_cell_angle_alpha   90.57082004
+_cell_angle_beta   90.02015187
+_cell_angle_gamma   90.02906789
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu3H4C8(N11O)2
+_chemical_formula_sum   'Cu6 H8 C16 N44 O4'
+_cell_volume   948.35058468
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_charge
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.99992938  0.00026009  0.50001678  1  0.864868  0.727339  1.856903  0.552  1.170553  0.673314  0.835616  0.819986  2.251857  0.67  0.92052  0.881242  2.18666  0.75  0.784284  0.781571  0.767272  2.296499  0.61
+Cu  Cu1  1  0.49994844  0.99998294  0.99997546  1  0.86516  0.731462  1.85581  0.555  1.170486  0.67544  0.836336  0.823001  2.25049  0.672  0.920431  0.882269  2.186588  0.75  0.784801  0.783409  0.778311  2.29462  0.619
+Cu  Cu2  1  0.53927513  0.35872455  0.87812235  1  0.717834  0.702293  2.022357  0.531  1.111543  0.642231  0.667411  0.784237  2.42914  0.639  0.747987  0.848906  2.373023  0.72  0.811355  0.61841  0.735873  2.467881  0.583
+Cu  Cu3  1  0.03946156  0.64101627  0.62162685  1  0.717236  0.698715  2.023258  0.528  1.112332  0.639646  0.665883  0.781416  2.43082  0.636  0.746961  0.848123  2.374082  0.719  0.811161  0.617588  0.72432  2.468369  0.574
+Cu  Cu4  1  0.46078866  0.64134990  0.12187972  1  0.717648  0.699505  2.023569  0.529  1.111298  0.641552  0.667014  0.783491  2.430938  0.638  0.747946  0.848495  2.374159  0.719  0.811795  0.618277  0.733556  2.469243  0.581
+Cu  Cu5  1  0.96055702  0.35896060  0.37832766  1  0.716958  -0.78367  2.024032  -0.522  1.111262  -0.637668  0.665398  -0.858822  2.431875  -0.634  0.746274  -0.954668  2.375264  -0.718  0.811426  0.616864  -0.768684  2.469282  -0.563
+H  H6  1  0.22610675  0.11293072  0.39628790  1  0.399039  6.9e-05  0.908866  -0.001  0.656667  9e-05  0.359585  0.000674  0.991068  0.0  0.372571  0.000376  0.973088  0.0  0.286581  0.350469  0.000931  1.003702  0.0
+H  H7  1  0.72588530  0.88707307  0.10378176  1  0.398476  -4.5e-05  0.90822  -0.001  0.657097  -0.000104  0.359095  0.000528  0.991371  0.0  0.372129  0.000288  0.973334  0.0  0.286644  0.349922  0.000733  1.004049  0.0
+H  H8  1  0.77415852  0.88677136  0.60378194  1  0.398481  0.000124  0.908595  -0.001  0.659062  5.1e-05  0.359125  0.000732  0.991449  0.0  0.372123  0.000429  0.973469  0.0  0.286556  0.349987  0.000987  1.004083  0.0
+H  H9  1  0.27415301  0.11300142  0.89622738  1  0.398358  0.000114  0.908171  -0.001  0.657556  4.7e-05  0.359025  0.000723  0.991507  0.0  0.372043  0.000424  0.973498  0.0  0.286571  0.349869  0.000972  1.004153  0.0
+H  H10  1  0.21988034  0.22374714  0.50528227  1  0.398518  0.000514  0.906657  0.0  0.664328  0.000673  0.357399  0.001177  0.994082  0.001  0.370207  0.000851  0.976234  0.001  0.290097  0.348314  0.00141  1.00673  0.002
+H  H11  1  0.71948677  0.77653474  0.99465460  1  0.398192  0.000489  0.905899  0.0  0.656318  0.000621  0.35729  0.001166  0.993808  0.001  0.370118  0.000844  0.975929  0.001  0.29004  0.348192  0.001394  1.00643  0.002
+H  H12  1  0.78043364  0.77632378  0.49470094  1  0.397947  0.000524  0.906669  0.0  0.663941  0.000628  0.357077  0.001199  0.994307  0.001  0.369894  0.000863  0.976449  0.001  0.289888  0.347972  0.00145  1.006963  0.002
+H  H13  1  0.28050173  0.22349252  0.00539601  1  0.398153  -7.8e-05  0.906291  0.0  0.655695  0.000313  0.357346  0.00074  0.993859  0.001  0.370197  0.000577  0.975952  0.001  0.29008  0.348213  0.000818  1.006534  0.001
+C  C14  1  0.83527103  0.50698775  0.77073385  1  0.272656  -0.004227  3.844908  -0.002  1.062482  -0.001748  0.256616  -0.001157  4.111783  0.0  0.26973  -0.001851  4.127434  -0.001  0.219232  0.247963  -0.000623  4.101635  0.001
+C  C15  1  0.33520744  0.49300038  0.72930198  1  0.273442  -0.003369  3.845434  -0.002  1.063796  -0.000872  0.257123  -0.000512  4.112219  0.001  0.270178  -0.001249  4.127896  -0.001  0.219958  0.248545  1.2e-05  4.102047  0.001
+C  C16  1  0.16472549  0.49285674  0.22916356  1  0.27392  0.003198  3.843162  0.002  1.064962  0.001239  0.25786  0.00056  4.110099  0.0  0.27093  0.001205  4.12578  0.001  0.219784  0.249282  0.000103  4.099873  -0.001
+C  C17  1  0.66463397  0.50705740  0.27082027  1  0.274157  -0.002736  3.843954  -0.001  1.063723  -0.000218  0.257856  -6.4e-05  4.110874  0.001  0.270875  -0.000819  4.12657  0.0  0.219895  0.249318  0.00046  4.100725  0.002
+C  C18  1  0.83027269  0.39805301  0.68475660  1  0.058832  -0.00338  3.757044  -0.003  0.437885  -0.001571  0.044214  -0.001513  4.01949  -0.001  0.048332  -0.001581  4.034656  -0.002  0.104174  0.041409  -0.001324  4.00964  -0.001
+C  C19  1  0.33030086  0.60182619  0.81529649  1  0.058549  0.002105  3.758573  0.004  0.502638  0.001655  0.044636  0.001456  4.019888  0.003  0.049035  1.5e-05  4.034979  0.001  0.103647  0.041495  0.002762  4.010081  0.004
+C  C20  1  0.16968213  0.60179375  0.31513452  1  0.058266  0.004259  3.757294  0.004  0.507447  0.001109  0.043721  0.000784  4.019569  0.001  0.047849  0.000608  4.034753  0.001  0.104015  0.040881  0.000899  4.009672  0.001
+C  C21  1  0.66965754  0.39825453  0.18478577  1  0.059018  0.001658  3.758107  0.003  0.502912  0.001909  0.044407  0.001653  4.020308  0.003  0.048805  0.000421  4.035445  0.001  0.10367  0.041313  0.002782  4.010464  0.004
+C  C22  1  0.78494823  0.24522970  0.66418820  1  0.061513  -0.000266  3.773282  -0.001  0.574079  -0.00101  0.050778  -0.000983  4.048336  -0.002  0.052662  -0.000521  4.062677  -0.001  0.108538  0.04966  -0.00121  4.038538  -0.002
+C  C23  1  0.28519087  0.75468836  0.83557903  1  0.059556  0.005967  3.775183  0.007  0.504438  0.003222  0.048901  0.002574  4.049884  0.004  0.050729  0.001694  4.064033  0.003  0.107794  0.047677  0.003579  4.040384  0.005
+C  C24  1  0.21504251  0.75460232  0.33575004  1  0.060653  0.002983  3.773968  0.004  0.501325  0.001013  0.049996  0.000685  4.049411  0.002  0.051825  0.000281  4.063795  0.001  0.108322  0.048854  0.001124  4.039653  0.002
+C  C25  1  0.71490306  0.24544067  0.16444683  1  0.059493  0.005518  3.77439  0.007  0.50324  0.003311  0.049246  0.002765  4.049098  0.004  0.051068  0.001744  4.063324  0.002  0.107658  0.04793  0.003796  4.039635  0.005
+C  C26  1  0.71087078  0.13244981  0.73060265  1  0.289173  0.003679  3.773435  0.006  1.017374  0.00379  0.261006  0.003369  4.049035  0.005  0.275025  0.001815  4.06149  0.003  0.234082  0.251556  0.004644  4.040988  0.006
+C  C27  1  0.21120807  0.86741767  0.76913796  1  0.291219  0.004514  3.771675  0.006  1.015807  0.004713  0.262566  0.003972  4.047795  0.006  0.276685  0.002363  4.060075  0.004  0.234477  0.253013  0.005203  4.040086  0.007
+C  C28  1  0.28900876  0.86741807  0.26933493  1  0.289616  0.004142  3.773118  0.006  1.018996  0.00426  0.260338  0.003689  4.050332  0.005  0.274416  0.002115  4.062751  0.003  0.23381  0.250861  0.004992  4.042289  0.007
+C  C29  1  0.78898315  0.13271245  0.23087377  1  0.289483  -0.000128  3.770927  0.0  1.015062  -0.000438  0.260907  -0.000759  4.04735  -0.001  0.274862  -0.000387  4.059707  0.0  0.234234  0.251571  -0.000951  4.039518  -0.001
+N  N30  1  0.83004202  0.21050789  0.56395756  1  -0.241499  0.008964  3.00172  0.013  -0.614655  0.005051  -0.239251  0.003021  3.309426  0.006  -0.248007  0.001602  3.323789  0.004  -0.212886  -0.2325  0.005111  3.30009  0.008
+N  N31  1  0.33003805  0.78950738  0.93584442  1  -0.239167  0.011482  3.008946  0.016  -0.612982  0.013106  -0.23692  0.007631  3.316532  0.011  -0.245561  0.002978  3.330916  0.005  -0.211737  -0.229766  0.013488  3.307  0.018
+N  N32  1  0.17001125  0.78928014  0.43598051  1  -0.240463  -0.012859  3.000954  -0.013  -0.616313  -0.006737  -0.238027  -0.004804  3.308514  -0.005  -0.246704  -0.003931  3.322955  -0.004  -0.212294  -0.231254  -0.0058  3.299106  -0.006
+N  N33  1  0.67004429  0.21064239  0.06416501  1  -0.239495  0.011786  3.007564  0.017  -0.612238  0.013255  -0.237431  0.007732  3.314966  0.011  -0.246055  0.003222  3.329292  0.006  -0.21205  -0.230267  0.013466  3.305461  0.018
+N  N34  1  0.89887132  0.33572537  0.52653365  1  -0.025091  -0.072745  3.313795  -0.083  -0.190867  -0.071317  0.001101  -0.052646  3.65204  -0.066  -0.015395  -0.045283  3.67536  -0.058  -0.141097  0.010255  -0.055216  3.638628  -0.067
+N  N35  1  0.39845617  0.66468660  0.97371243  1  -0.0257  0.065299  3.304495  0.085  -0.177089  0.074209  -2e-06  0.049725  3.643297  0.067  -0.016327  0.040588  3.666537  0.058  -0.141681  0.008556  0.054858  3.630032  0.072
+N  N36  1  0.10112868  0.66409262  0.47338331  1  -0.025501  0.066223  3.314004  0.086  -0.18542  0.070044  0.000557  0.046846  3.652405  0.065  -0.016046  0.039067  3.675856  0.057  -0.141337  0.009477  0.050398  3.639088  0.067
+N  N37  1  0.60154278  0.33545066  0.02633782  1  -0.026407  0.064943  3.304789  0.084  -0.191899  0.074768  -0.00017  0.050046  3.642637  0.068  -0.016379  0.040904  3.665859  0.058  -0.141634  0.008332  0.055128  3.629456  0.072
+N  N38  1  0.90125706  0.44969641  0.59648779  1  -0.215284  0.066189  3.207764  0.086  -0.667434  0.071554  -0.196023  0.047747  3.525882  0.065  -0.216548  0.03894  3.546137  0.057  -0.236107  -0.183683  0.052123  3.514335  0.068
+N  N39  1  0.40112752  0.55010925  0.90362607  1  -0.216679  0.068815  3.191079  0.09  -0.680684  0.078584  -0.197846  0.051425  3.509021  0.07  -0.218408  0.040382  3.529453  0.058  -0.236694  -0.185294  0.058345  3.49716  0.077
+N  N40  1  0.09864100  0.55015944  0.40337741  1  -0.214753  -0.074832  3.209278  -0.086  -0.669922  -0.071104  -0.195379  -0.052251  3.52739  -0.065  -0.216008  -0.043855  3.54777  -0.056  -0.235827  -0.182605  -0.055274  3.515554  -0.067
+N  N41  1  0.59881003  0.44997726  0.09645700  1  -0.216887  0.068686  3.192687  0.09  -0.66429  0.07833  -0.197577  0.051267  3.51031  0.07  -0.21821  0.040251  3.530681  0.058  -0.23669  -0.185022  0.058156  3.498366  0.076
+N  N42  1  0.93649065  0.62551138  0.76188500  1  -0.291075  0.085146  3.253092  0.111  -0.749196  0.085131  -0.263465  0.055606  3.574818  0.076  -0.295127  0.044739  3.595332  0.064  -0.255249  -0.244385  0.061096  3.562205  0.08
+N  N43  1  0.43621507  0.37442629  0.73814741  1  -0.291  0.084986  3.254926  0.111  -0.748606  0.085125  -0.263519  0.055601  3.577228  0.076  -0.295131  0.04457  3.59768  0.064  -0.25565  -0.244418  0.061714  3.56481  0.081
+N  N44  1  0.06355914  0.37426611  0.23803417  1  -0.291583  -0.094543  3.25295  -0.109  -0.748258  -0.084567  -0.264541  -0.060952  3.575314  -0.075  -0.296139  -0.050537  3.59582  -0.064  -0.255382  -0.245288  -0.065084  3.56249  -0.079
+N  N45  1  0.56361010  0.62561479  0.26189617  1  -0.291192  0.08425  3.256151  0.11  -0.748226  0.084855  -0.26342  0.055416  3.578161  0.076  -0.29508  0.044462  3.598587  0.064  -0.255927  -0.244395  0.061452  3.565793  0.081
+N  N46  1  0.91757377  0.71594870  0.84691275  1  -0.041808  -0.000327  2.920281  0.0  -0.067996  0.00227  -0.044934  0.001459  3.215007  0.002  -0.038277  0.000702  3.226205  0.001  -0.085531  -0.04871  0.002118  3.207334  0.003
+N  N47  1  0.41729508  0.28417884  0.65298927  1  -0.041604  -0.000233  2.918081  0.001  -0.07137  0.002139  -0.044982  0.001378  3.212866  0.002  -0.03829  0.000585  3.224012  0.001  -0.085642  -0.048781  0.002137  3.205126  0.003
+N  N48  1  0.08247488  0.28383361  0.15303631  1  -0.041236  -1.4e-05  2.919796  0.0  -0.068476  -0.002602  -0.044345  -0.002122  3.214688  -0.002  -0.037708  -0.001437  3.225909  -0.001  -0.085287  -0.048124  -0.002433  3.206919  -0.003
+N  N49  1  0.58244554  0.71592445  0.34700894  1  -0.042423  -0.000424  2.91994  0.0  -0.071349  0.002373  -0.04543  0.001536  3.214476  0.002  -0.038744  0.000779  3.225645  0.001  -0.085641  -0.049296  0.002218  3.206873  0.003
+N  N50  1  0.80863425  0.65363000  0.90499372  1  -0.069651  0.011247  3.005277  0.015  -0.152836  0.009783  -0.0379  0.006001  3.297433  0.008  -0.041122  0.003267  3.307212  0.005  -0.076657  -0.035347  0.008448  3.290464  0.011
+N  N51  1  0.30855525  0.34675813  0.59488630  1  -0.069299  0.012503  3.004586  0.016  -0.147372  0.010549  -0.037233  0.006433  3.29623  0.009  -0.040535  0.00354  3.306069  0.005  -0.076391  -0.034434  0.009144  3.289183  0.012
+N  N52  1  0.19138892  0.34621931  0.09493201  1  -0.070276  -0.007823  3.006072  -0.009  -0.15397  -0.006176  -0.038815  -0.004127  3.298358  -0.005  -0.042095  -0.00255  3.308166  -0.003  -0.077428  -0.036053  -0.005198  3.291334  -0.006
+N  N53  1  0.69118425  0.65341621  0.40517742  1  -0.069067  0.012442  3.0054  0.016  -0.148855  0.011054  -0.037492  0.006627  3.297263  0.009  -0.040794  0.003741  3.307028  0.006  -0.076752  -0.034757  0.009285  3.290439  0.012
+N  N54  1  0.75369552  0.52176869  0.85895081  1  -0.297255  0.005924  3.043986  0.009  -0.750691  0.001767  -0.287027  0.001309  3.350384  0.003  -0.304049  0.000375  3.363587  0.002  -0.228673  -0.27557  0.003033  3.341647  0.005
+N  N55  1  0.25375367  0.47853165  0.64098173  1  -0.297211  0.00584  3.044119  0.009  -0.753364  0.001749  -0.286791  0.001284  3.350309  0.003  -0.303739  0.000227  3.363351  0.001  -0.229133  -0.27578  0.003146  3.341852  0.005
+N  N56  1  0.24627668  0.47808964  0.14093721  1  -0.2971  -0.006128  3.04397  -0.005  -0.753028  -0.003834  -0.286581  -0.00257  3.350106  -0.002  -0.30359  -0.002383  3.363281  -0.002  -0.228165  -0.275374  -0.002463  3.341436  -0.001
+N  N57  1  0.74604492  0.52163162  0.35915979  1  -0.298218  0.006353  3.043963  0.007  -0.754284  0.003833  -0.287068  0.002299  3.349757  0.002  -0.303899  0.001787  3.362726  0.001  -0.229025  -0.276384  0.003146  3.341565  0.003
+N  N58  1  0.64532502  0.16231000  0.82482492  1  -0.265597  0.066217  3.159869  0.087  -0.729723  0.074815  -0.242474  0.048824  3.472885  0.067  -0.267069  0.039457  3.493215  0.057  -0.243114  -0.228119  0.054057  3.461572  0.071
+N  N59  1  0.14532612  0.83756848  0.67498328  1  -0.266524  0.065603  3.158404  0.086  -0.729606  0.074109  -0.243059  0.048402  3.47122  0.066  -0.267779  0.039153  3.491554  0.056  -0.242929  -0.228606  0.053064  3.45963  0.07
+N  N60  1  0.35464606  0.83760792  0.17514902  1  -0.265208  0.066678  3.160091  0.087  -0.730358  0.075118  -0.241853  0.04904  3.473591  0.067  -0.266562  0.039504  3.493912  0.057  -0.242918  -0.227498  0.054422  3.462254  0.071
+N  N61  1  0.85495082  0.16254661  0.32502762  1  -0.265267  -0.070766  3.162968  -0.082  -0.709246  -0.067958  -0.241863  -0.049824  3.476469  -0.062  -0.26659  -0.042478  3.496857  -0.055  -0.242775  -0.227119  -0.052102  3.464682  -0.063
+N  N62  1  0.59457409  0.02403700  0.85828442  1  -0.077565  0.063503  3.254359  0.083  -0.203247  0.069817  -0.05195  0.046534  3.589798  0.063  -0.071768  0.037705  3.612695  0.054  -0.131997  -0.040818  0.05136  3.577082  0.067
+N  N63  1  0.09448912  0.97588582  0.64163517  1  -0.077449  0.064032  3.255094  0.083  -0.203592  0.069979  -0.051628  0.046611  3.590167  0.063  -0.071698  0.037774  3.613204  0.054  -0.132398  -0.040084  0.051465  3.57697  0.067
+N  N64  1  0.40529739  0.97594460  0.14169290  1  -0.078276  0.064101  3.254087  0.083  -0.202734  0.070187  -0.05279  0.046769  3.589783  0.064  -0.072626  0.037877  3.612712  0.054  -0.132237  -0.041668  0.051638  3.577111  0.068
+N  N65  1  0.90566744  0.02449936  0.35842548  1  -0.075583  0.068958  3.256994  0.09  -0.223612  0.067925  -0.0497  0.045538  3.592406  0.063  -0.069774  0.037707  3.615424  0.055  -0.131546  -0.038102  0.049418  3.579202  0.065
+N  N66  1  0.62592174  0.91472689  0.78903835  1  -0.023149  0.005747  2.899565  0.008  -0.041793  0.00684  -0.032954  0.004168  3.196632  0.006  -0.027184  0.001313  3.209789  0.002  -0.077248  -0.036516  0.006577  3.188368  0.009
+N  N67  1  0.12608748  0.08511810  0.71087357  1  -0.023065  0.005774  2.899625  0.008  -0.041589  0.006699  -0.033103  0.004077  3.196909  0.006  -0.027293  0.001267  3.210147  0.002  -0.077176  -0.036636  0.006413  3.188442  0.008
+N  N68  1  0.37376787  0.08522211  0.21091681  1  -0.023145  0.005314  2.899272  0.008  -0.041852  0.006397  -0.033023  0.003934  3.196269  0.005  -0.027214  0.001177  3.209423  0.002  -0.07739  -0.036646  0.006248  3.188014  0.008
+N  N69  1  0.87400532  0.91505909  0.28925940  1  -0.024662  -0.014263  2.897474  -0.015  -0.035154  -0.007311  -0.034522  -0.005091  3.194847  -0.005  -0.0288  -0.004339  3.208096  -0.005  -0.077371  -0.037904  -0.005664  3.186295  -0.006
+N  N70  1  0.69903928  0.97981513  0.70815132  1  -0.261239  0.010775  2.988255  0.014  -0.667998  0.010832  -0.218075  0.006474  3.256237  0.009  -0.231261  0.004161  3.264967  0.006  -0.185611  -0.209395  0.00852  3.250643  0.011
+N  N71  1  0.19949535  0.02003525  0.79166265  1  -0.261229  0.010359  2.987597  0.013  -0.664842  0.010277  -0.218324  0.006106  3.256174  0.008  -0.23155  0.003823  3.264855  0.005  -0.185668  -0.209681  0.00814  3.250664  0.01
+N  N72  1  0.30064798  0.02006997  0.29177057  1  -0.26068  0.010426  2.988307  0.014  -0.665354  0.010249  -0.217048  0.006061  3.256223  0.008  -0.230323  0.003781  3.265001  0.005  -0.185182  -0.208193  0.008112  3.250494  0.01
+N  N73  1  0.80062060  0.98006538  0.20844880  1  -0.260259  0.003771  2.988438  0.006  -0.669202  0.002069  -0.217369  0.000902  3.257137  0.002  -0.230482  -0.000156  3.265804  0.001  -0.185697  -0.208811  0.002038  3.251592  0.004
+O  O74  1  0.15738890  0.16054712  0.45303544  1  -0.822367  0.075581  2.109567  0.103  -1.274548  0.083165  -0.802221  0.051524  2.379729  0.075  -0.841218  0.038841  2.343382  0.059  -0.572939  -0.775635  0.060398  2.405138  0.084
+O  O75  1  0.65694707  0.83950265  0.04702651  1  -0.819649  0.074844  2.109828  0.105  -1.265915  0.082026  -0.80027  0.05066  2.38117  0.075  -0.839503  0.037199  2.344948  0.059  -0.571272  -0.772579  0.061159  2.406267  0.087
+O  O76  1  0.84307332  0.83932177  0.54703822  1  -0.819199  0.076095  2.108938  0.106  -1.276108  0.082507  -0.800604  0.051055  2.38028  0.076  -0.83995  0.037489  2.344086  0.059  -0.571456  -0.773038  0.061531  2.405289  0.087
+O  O77  1  0.34309588  0.16058351  0.95299682  1  -0.81938  0.074825  2.109967  0.105  -1.266158  0.081871  -0.80043  0.050551  2.381039  0.075  -0.839792  0.037142  2.344923  0.059  -0.57108  -0.772467  0.06107  2.406026  0.087

qmof_database/relaxed_structures/qmof-5169fc5.cif

@@ -0,0 +1,125 @@
+# generated using pymatgen
+data_YH15C11(NO3)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.50887188
+_cell_length_b   8.99441959
+_cell_length_c   13.02564315
+_cell_angle_alpha   92.25191938
+_cell_angle_beta   94.34492902
+_cell_angle_gamma   112.10127212
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   YH15C11(NO3)3
+_chemical_formula_sum   'Y2 H30 C22 N6 O18'
+_cell_volume   810.54923693
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Y  Y0  1  0.74728120  0.49936146  0.64964797  1  0  2.007194  0  1.95119  0  0  1.808649  0  2.464144  0  0  1.883949  0  2.394013  0  0  1.303162  1.754403  0  2.512255  0
+Y  Y1  1  0.25271603  0.50063705  0.35035281  1  0  2.007205  0  1.951193  0  0  1.808642  0  2.464199  0  0  1.884012  0  2.393942  0  0  1.30319  1.754401  0  2.512327  0
+H  H2  1  0.71765373  0.06016150  0.54369415  1  0  0.109189  0  0.950357  0  0  0.117664  0  1.015222  0  0  0.121489  0  1.012888  0  0  0.110346  0.11447  0  1.017571  0
+H  H3  1  0.28234119  0.93984065  0.45630355  1  0  0.109209  0  0.950253  0  0  0.117654  0  1.015141  0  0  0.121478  0  1.01281  0  0  0.110359  0.114447  0  1.017503  0
+H  H4  1  0.19681471  0.30904393  0.03161050  1  0  0.117768  0  0.962558  0  0  0.13208  0  1.030337  0  0  0.134139  0  1.028702  0  0  0.105173  0.130316  0  1.031937  0
+H  H5  1  0.80319034  0.69094252  0.96839029  1  0  0.117786  0  0.962478  0  0  0.132129  0  1.03023  0  0  0.134189  0  1.028597  0  0  0.105201  0.130363  0  1.031835  0
+H  H6  1  0.23655892  0.29936421  0.89802018  1  0  0.111707  0  0.955419  0  0  0.128277  0  1.022762  0  0  0.129561  0  1.022038  0  0  0.110418  0.127149  0  1.023477  0
+H  H7  1  0.76344666  0.70062343  0.10198220  1  0  0.111741  0  0.955383  0  0  0.128293  0  1.022753  0  0  0.129578  0  1.02203  0  0  0.110442  0.127167  0  1.02347  0
+H  H8  1  0.08577615  0.12320098  0.95565085  1  0  0.083119  0  0.943725  0  0  0.102464  0  1.009235  0  0  0.103091  0  1.008975  0  0  0.096971  0.102056  0  1.009235  0
+H  H9  1  0.91422069  0.87678792  0.04434732  1  0  0.083136  0  0.943712  0  0  0.102452  0  1.009277  0  0  0.10308  0  1.00902  0  0  0.096958  0.102041  0  1.009276  0
+H  H10  1  0.29820948  0.68117143  0.66447703  1  0  0.070963  0  0.921176  0  0  0.075923  0  0.99248  0  0  0.078333  0  0.98722  0  0  0.136925  0.073825  0  0.996578  0
+H  H11  1  0.70178337  0.31883196  0.33551678  1  0  0.07092  0  0.921292  0  0  0.075874  0  0.9926  0  0  0.078282  0  0.987343  0  0  0.136935  0.073785  0  0.996689  0
+H  H12  1  0.60277949  0.07494457  0.69601626  1  0  0.11025  0  0.951179  0  0  0.126784  0  1.019315  0  0  0.128034  0  1.018327  0  0  0.109931  0.12573  0  1.020139  0
+H  H13  1  0.39722491  0.92505509  0.30398949  1  0  0.110186  0  0.951179  0  0  0.126734  0  1.019299  0  0  0.127985  0  1.018312  0  0  0.109914  0.125695  0  1.020103  0
+H  H14  1  0.58883716  0.87209262  0.70719000  1  0  0.116298  0  0.963932  0  0  0.132309  0  1.031222  0  0  0.133228  0  1.031727  0  0  0.110937  0.131469  0  1.031048  0
+H  H15  1  0.41115383  0.12790106  0.29281265  1  0  0.116279  0  0.963961  0  0  0.132273  0  1.031265  0  0  0.133192  0  1.031771  0  0  0.1109  0.131432  0  1.031095  0
+H  H16  1  0.59464653  0.99402421  0.81937952  1  0  0.098373  0  0.927023  0  0  0.119977  0  0.986784  0  0  0.121146  0  0.986039  0  0  0.102845  0.118943  0  0.987496  0
+H  H17  1  0.40534067  0.00596706  0.18062441  1  0  0.098388  0  0.926947  0  0  0.119973  0  0.986733  0  0  0.121141  0  0.985989  0  0  0.10284  0.118946  0  0.987439  0
+H  H18  1  0.07027426  0.38103935  0.79077045  1  0  0.054936  0  0.937867  0  0  0.059113  0  1.012999  0  0  0.061435  0  1.007125  0  0  0.130569  0.057295  0  1.017132  0
+H  H19  1  0.92974386  0.61896394  0.20923144  1  0  0.054877  0  0.937942  0  0  0.059103  0  1.013018  0  0  0.061426  0  1.007139  0  0  0.130538  0.057286  0  1.017152  0
+H  H20  1  0.33918100  0.14088045  0.74885740  1  0  0.117886  0  0.945119  0  0  0.135821  0  1.011218  0  0  0.137099  0  1.01035  0  0  0.113445  0.134699  0  1.012067  0
+H  H21  1  0.66081717  0.85912292  0.25113742  1  0  0.117926  0  0.945034  0  0  0.135871  0  1.011116  0  0  0.137152  0  1.010243  0  0  0.113496  0.134745  0  1.011977  0
+H  H22  1  0.21741136  0.00496157  0.84112341  1  0  0.08378  0  0.951104  0  0  0.104482  0  1.017193  0  0  0.10482  0  1.017212  0  0  0.099717  0.104164  0  1.01715  0
+H  H23  1  0.78259753  0.99504777  0.15887669  1  0  0.083775  0  0.951088  0  0  0.104492  0  1.01716  0  0  0.104832  0  1.017181  0  0  0.099728  0.104173  0  1.01712  0
+H  H24  1  0.10380896  0.98830452  0.71377612  1  0  0.114299  0  0.936591  0  0  0.134613  0  0.996241  0  0  0.134859  0  0.997331  0  0  0.112624  0.13442  0  0.995488  0
+H  H25  1  0.89618646  0.01169880  0.28622548  1  0  0.114283  0  0.93661  0  0  0.134596  0  0.996265  0  0  0.134842  0  0.997354  0  0  0.112594  0.134402  0  0.99551  0
+H  H26  1  0.88128386  0.30948562  0.07510827  1  0  0.111502  0  0.930021  0  0  0.132696  0  0.990591  0  0  0.132883  0  0.991281  0  0  0.111805  0.132488  0  0.990119  0
+H  H27  1  0.11871419  0.69051170  0.92488943  1  0  0.111501  0  0.929997  0  0  0.132723  0  0.990565  0  0  0.132909  0  0.991257  0  0  0.111802  0.132516  0  0.990088  0
+H  H28  1  0.74292326  0.12626075  0.99991818  1  0  0.083884  0  0.933981  0  0  0.104499  0  0.999489  0  0  0.104915  0  0.999092  0  0  0.100636  0.104199  0  0.999654  0
+H  H29  1  0.25707936  0.87373779  0.00007748  1  0  0.083768  0  0.934025  0  0  0.104464  0  0.999463  0  0  0.104883  0  0.999065  0  0  0.100583  0.104162  0  0.999628  0
+H  H30  1  0.70865915  0.30767514  0.97172706  1  0  0.127021  0  0.931836  0  0  0.146702  0  0.989644  0  0  0.148982  0  0.987526  0  0  0.115646  0.144887  0  0.991366  0
+H  H31  1  0.29134940  0.69232462  0.02826660  1  0  0.127045  0  0.931854  0  0  0.146755  0  0.989655  0  0  0.14902  0  0.987555  0  0  0.115651  0.14494  0  0.991382  0
+C  C32  1  0.84095473  0.03205137  0.52475401  1  0  -0.084226  0  3.708563  0  0  -0.120057  0  3.965383  0  0  -0.119245  0  3.981668  0  0  -0.078793  -0.120612  0  3.955293  0
+C  C33  1  0.15903449  0.96794715  0.47524640  1  0  -0.084146  0  3.708478  0  0  -0.119904  0  3.965328  0  0  -0.119094  0  3.981616  0  0  -0.078759  -0.120449  0  3.955235  0
+C  C34  1  0.62343719  0.74228535  0.50419393  1  0  0.728673  0  3.847027  0  0  0.67395  0  4.145097  0  0  0.710568  0  4.133028  0  0  0.245978  0.648872  0  4.153158  0
+C  C35  1  0.37656226  0.25771798  0.49580556  1  0  0.728755  0  3.847045  0  0  0.674008  0  4.145159  0  0  0.710631  0  4.133091  0  0  0.24595  0.648916  0  4.15325  0
+C  C36  1  0.81926560  0.87323385  0.50080572  1  0  -0.061583  0  3.719184  0  0  -0.049925  0  3.960775  0  0  -0.052269  0  3.977046  0  0  -0.000869  -0.048674  0  3.950822  0
+C  C37  1  0.18072706  0.12676345  0.49919557  1  0  -0.061652  0  3.719121  0  0  -0.050062  0  3.960764  0  0  -0.052411  0  3.977044  0  0  -0.000881  -0.048806  0  3.950813  0
+C  C38  1  0.03356948  0.32695933  0.55409972  1  0  0.707259  0  3.859768  0  0  0.65496  0  4.153678  0  0  0.691317  0  4.142333  0  0  0.237335  0.631578  0  4.159089  0
+C  C39  1  0.96642807  0.67304279  0.44590117  1  0  0.707265  0  3.859747  0  0  0.655011  0  4.153633  0  0  0.691368  0  4.142286  0  0  0.237346  0.63163  0  4.159037  0
+C  C40  1  0.13093817  0.25459565  0.95429910  1  0  -0.18178  0  3.657063  0  0  -0.28113  0  3.903859  0  0  -0.278287  0  3.91398  0  0  -0.134778  -0.282608  0  3.897013  0
+C  C41  1  0.86906321  0.74539443  0.04570086  1  0  -0.181786  0  3.65702  0  0  -0.281173  0  3.903863  0  0  -0.278348  0  3.913957  0  0  -0.134819  -0.282648  0  3.897015  0
+C  C42  1  0.01965169  0.15935222  0.52485928  1  0  -0.074678  0  3.731064  0  0  -0.063347  0  3.970814  0  0  -0.067467  0  3.988562  0  0  -0.006677  -0.062006  0  3.959823  0
+C  C43  1  0.98034016  0.84064628  0.47514355  1  0  -0.074754  0  3.731205  0  0  -0.063537  0  3.971039  0  0  -0.067656  0  3.988782  0  0  -0.006751  -0.062196  0  3.960039  0
+C  C44  1  0.22230781  0.75592259  0.69298801  1  0  0.422135  0  3.74755  0  0  0.345035  0  4.036908  0  0  0.374192  0  4.036117  0  0  0.195069  0.325378  0  4.037289  0
+C  C45  1  0.77768402  0.24408441  0.30700586  1  0  0.422168  0  3.747537  0  0  0.345118  0  4.036816  0  0  0.374277  0  4.036025  0  0  0.19514  0.325456  0  4.037203  0
+C  C46  1  0.54195760  0.96548251  0.73704736  1  0  -0.179556  0  3.636634  0  0  -0.281067  0  3.885411  0  0  -0.278011  0  3.895693  0  0  -0.131315  -0.282717  0  3.878611  0
+C  C47  1  0.45804093  0.03451598  0.26295578  1  0  -0.179557  0  3.636537  0  0  -0.281041  0  3.885351  0  0  -0.277986  0  3.895632  0  0  -0.131286  -0.282712  0  3.878533  0
+C  C48  1  0.94753300  0.35928417  0.83726797  1  0  0.412673  0  3.783211  0  0  0.337796  0  4.070904  0  0  0.367073  0  4.07055  0  0  0.187276  0.31823  0  4.07051  0
+C  C49  1  0.05248491  0.64072154  0.16273244  1  0  0.412599  0  3.7833  0  0  0.337721  0  4.070901  0  0  0.366978  0  4.070544  0  0  0.187283  0.318152  0  4.070507  0
+C  C50  1  0.24290810  0.01723813  0.75928392  1  0  -0.169689  0  3.635076  0  0  -0.270878  0  3.8794  0  0  -0.267172  0  3.889409  0  0  -0.131353  -0.273015  0  3.872545  0
+C  C51  1  0.75709058  0.98276642  0.24071480  1  0  -0.169732  0  3.634944  0  0  -0.270929  0  3.879297  0  0  -0.267228  0  3.889296  0  0  -0.131399  -0.273068  0  3.872437  0
+C  C52  1  0.81513557  0.25762435  0.99724250  1  0  -0.167667  0  3.639116  0  0  -0.269124  0  3.886627  0  0  -0.265094  0  3.895902  0  0  -0.130955  -0.271448  0  3.880149  0
+C  C53  1  0.18487161  0.74237538  0.00275417  1  0  -0.167563  0  3.639102  0  0  -0.269155  0  3.886609  0  0  -0.265137  0  3.895884  0  0  -0.130914  -0.271477  0  3.880127  0
+N  N54  1  0.33202370  0.90760488  0.72512974  1  0  -0.076573  0  3.49481  0  0  0.028436  0  3.728671  0  0  0.007978  0  3.75452  0  0  -0.27214  0.042016  0  3.710923  0
+N  N55  1  0.66797443  0.09239847  0.27486891  1  0  -0.076469  0  3.494713  0  0  0.028523  0  3.728573  0  0  0.008068  0  3.75442  0  0  -0.272114  0.042109  0  3.710828  0
+N  N56  1  0.96377298  0.29438921  0.92611444  1  0  -0.080462  0  3.496994  0  0  0.024954  0  3.727568  0  0  0.0045  0  3.753424  0  0  -0.277249  0.038382  0  3.709602  0
+N  N57  1  0.03623684  0.70561050  0.07388389  1  0  -0.080512  0  3.497037  0  0  0.024928  0  3.727608  0  0  0.004539  0  3.75339  0  0  -0.277224  0.038361  0  3.709633  0
+N  N58  1  0.52844824  0.57469030  0.80693248  1  0  0.718923  0  4.109044  0  0  0.734378  0  4.4234  0  0  0.76398  0  4.427969  0  0  0.08726  0.714358  0  4.420007  0
+N  N59  1  0.47155140  0.42531059  0.19307078  1  0  0.718775  0  4.108905  0  0  0.734227  0  4.423297  0  0  0.763831  0  4.427871  0  0  0.087209  0.714201  0  4.419908  0
+O  O60  1  0.59445549  0.66030632  0.58275674  1  0  -0.698655  0  2.052913  0  0  -0.644828  0  2.315865  0  0  -0.675026  0  2.305184  0  0  -0.364411  -0.623945  0  2.323014  0
+O  O61  1  0.40553854  0.33969101  0.41724155  1  0  -0.698694  0  2.052995  0  0  -0.644841  0  2.315947  0  0  -0.675046  0  2.305253  0  0  -0.364413  -0.623964  0  2.323126  0
+O  O62  1  0.15709932  0.44485599  0.51599617  1  0  -0.676364  0  2.065647  0  0  -0.619978  0  2.321831  0  0  -0.647901  0  2.311172  0  0  -0.351682  -0.599997  0  2.327804  0
+O  O63  1  0.84289581  0.55514374  0.48400301  1  0  -0.676368  0  2.065639  0  0  -0.619988  0  2.32178  0  0  -0.64791  0  2.311141  0  0  -0.351697  -0.600013  0  2.327753  0
+O  O64  1  0.91763567  0.33862356  0.61742948  1  0  -0.702308  0  2.065245  0  0  -0.640895  0  2.321655  0  0  -0.670549  0  2.310484  0  0  -0.372222  -0.619633  0  2.327557  0
+O  O65  1  0.08236244  0.66137977  0.38257071  1  0  -0.702256  0  2.065168  0  0  -0.640844  0  2.321554  0  0  -0.670503  0  2.310379  0  0  -0.372168  -0.619583  0  2.327453  0
+O  O66  1  0.49612590  0.72715491  0.43029050  1  0  -0.668429  0  1.97394  0  0  -0.603406  0  2.219357  0  0  -0.632598  0  2.207211  0  0  -0.362497  -0.582784  0  2.227343  0
+O  O67  1  0.50386816  0.27284841  0.56971257  1  0  -0.668398  0  1.973899  0  0  -0.603376  0  2.219368  0  0  -0.632534  0  2.207165  0  0  -0.362417  -0.582751  0  2.22737  0
+O  O68  1  0.80540805  0.39413357  0.80768433  1  0  -0.601736  0  2.098564  0  0  -0.545454  0  2.3596  0  0  -0.573303  0  2.353241  0  0  -0.352042  -0.525955  0  2.363239  0
+O  O69  1  0.19460993  0.60587815  0.19231780  1  0  -0.601632  0  2.098577  0  0  -0.545384  0  2.359636  0  0  -0.573237  0  2.353271  0  0  -0.352032  -0.525893  0  2.363297  0
+O  O70  1  0.04128876  0.70138762  0.69310515  1  0  -0.616232  0  2.133357  0  0  -0.554254  0  2.407503  0  0  -0.582811  0  2.399305  0  0  -0.366662  -0.534249  0  2.412314  0
+O  O71  1  0.95870709  0.29861938  0.30688813  1  0  -0.616246  0  2.133163  0  0  -0.554309  0  2.407376  0  0  -0.582879  0  2.399173  0  0  -0.366732  -0.534303  0  2.412195  0
+O  O72  1  0.45476770  0.44492179  0.74728245  1  0  -0.517311  0  1.756677  0  0  -0.496727  0  1.988987  0  0  -0.516115  0  1.981799  0  0  -0.212099  -0.483113  0  1.993758  0
+O  O73  1  0.54523006  0.55507791  0.25271993  1  0  -0.517284  0  1.756658  0  0  -0.496662  0  1.988937  0  0  -0.516054  0  1.981748  0  0  -0.21207  -0.483046  0  1.993715  0
+O  O74  1  0.70340815  0.66579451  0.79621425  1  0  -0.517395  0  1.797774  0  0  -0.494745  0  2.027993  0  0  -0.513037  0  2.020296  0  0  -0.21046  -0.482001  0  2.033214  0
+O  O75  1  0.29658940  0.33420762  0.20378588  1  0  -0.517345  0  1.797647  0  0  -0.494744  0  2.027915  0  0  -0.51304  0  2.020213  0  0  -0.210491  -0.48199  0  2.033135  0
+O  O76  1  0.43456960  0.61077438  0.87128378  1  0  -0.43322  0  1.724012  0  0  -0.425732  0  1.935465  0  0  -0.438705  0  1.929529  0  0  -0.167899  -0.41655  0  1.939513  0
+O  O77  1  0.56543269  0.38922650  0.12872038  1  0  -0.433161  0  1.724055  0  0  -0.425628  0  1.935442  0  0  -0.438613  0  1.929524  0  0  -0.167853  -0.416446  0  1.939501  0

qmof_database/relaxed_structures/qmof-53f3394.cif

@@ -0,0 +1,123 @@
+# generated using pymatgen
+data_CuH8AuC6SN2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.83052919
+_cell_length_b   8.83052387
+_cell_length_c   12.41165363
+_cell_angle_alpha   103.49925092
+_cell_angle_beta   103.49922564
+_cell_angle_gamma   90.25959366
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH8AuC6SN2
+_chemical_formula_sum   'Cu4 H32 Au4 C24 S4 N8'
+_cell_volume   913.31556057
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.35864685  0.53775381  0.64291191  1  0  0.380298  0  2.286653  0  0  0.302996  0  2.786005  0  0  0.29024  0  2.749721  0  0  0.519343  0.315041  0  2.808038  0
+Cu  Cu1  1  0.53775453  0.35864772  0.14291097  1  0  0.380256  0  2.286663  0  0  0.302959  0  2.786027  0  0  0.290196  0  2.749734  0  0  0.51934  0.314991  0  2.808075  0
+Cu  Cu2  1  0.46372879  0.75963577  0.38112066  1  0  0.378652  0  2.260616  0  0  0.297345  0  2.7616  0  0  0.284682  0  2.724533  0  0  0.510693  0.309428  0  2.78396  0
+Cu  Cu3  1  0.75963476  0.46372894  0.88112086  1  0  0.378611  0  2.260631  0  0  0.297308  0  2.761589  0  0  0.284624  0  2.724529  0  0  0.510698  0.309392  0  2.783954  0
+H  H4  1  0.73928515  0.27060704  0.62984176  1  0  0.085138  0  0.975106  0  0  0.095179  0  1.048463  0  0  0.095567  0  1.049611  0  0  0.085308  0.094898  0  1.047725  0
+H  H5  1  0.27060620  0.73928650  0.12984070  1  0  0.085124  0  0.975113  0  0  0.095157  0  1.04849  0  0  0.095545  0  1.049637  0  0  0.085299  0.094875  0  1.047753  0
+H  H6  1  0.54820700  0.27760701  0.54200688  1  0  0.105813  0  0.921058  0  0  0.125848  0  0.969561  0  0  0.126667  0  0.970734  0  0  0.103789  0.125228  0  0.968809  0
+H  H7  1  0.27760670  0.54820613  0.04200633  1  0  0.105801  0  0.921047  0  0  0.125848  0  0.969544  0  0  0.126665  0  0.970721  0  0  0.103791  0.125229  0  0.968793  0
+H  H8  1  0.79891455  0.34645052  0.46847813  1  0  0.074338  0  0.963305  0  0  0.088972  0  1.032877  0  0  0.088741  0  1.034143  0  0  0.084931  0.089114  0  1.032011  0
+H  H9  1  0.34645077  0.79891450  0.96847699  1  0  0.074322  0  0.963328  0  0  0.088961  0  1.032895  0  0  0.08873  0  1.03416  0  0  0.084921  0.089105  0  1.032026  0
+H  H10  1  0.64309964  0.47198280  0.45647578  1  0  0.067805  0  0.942219  0  0  0.082224  0  1.011575  0  0  0.084405  0  1.009599  0  0  0.084086  0.080473  0  1.013187  0
+H  H11  1  0.47198324  0.64310011  0.95647634  1  0  0.067807  0  0.942224  0  0  0.082227  0  1.011575  0  0  0.084409  0  1.009598  0  0  0.084085  0.080476  0  1.013187  0
+H  H12  1  0.87977578  0.64407907  0.55789702  1  0  0.079935  0  0.952592  0  0  0.100461  0  1.010198  0  0  0.099735  0  1.012865  0  0  0.094569  0.100973  0  1.008341  0
+H  H13  1  0.64407882  0.87977647  0.05789673  1  0  0.07991  0  0.952613  0  0  0.100437  0  1.010219  0  0  0.099711  0  1.012886  0  0  0.094559  0.100949  0  1.008364  0
+H  H14  1  0.93705701  0.52239777  0.65422753  1  0  0.086474  0  0.920609  0  0  0.10574  0  0.973781  0  0  0.105818  0  0.975958  0  0  0.094064  0.105661  0  0.972325  0
+H  H15  1  0.52239725  0.93705638  0.15422700  1  0  0.086449  0  0.9206  0  0  0.10572  0  0.973772  0  0  0.105798  0  0.97595  0  0  0.094058  0.105641  0  0.972317  0
+H  H16  1  0.65538037  0.72587174  0.63152158  1  0  0.086163  0  0.965416  0  0  0.096884  0  1.036299  0  0  0.09821  0  1.036138  0  0  0.090805  0.095872  0  1.036517  0
+H  H17  1  0.72587196  0.65538056  0.13152206  1  0  0.086171  0  0.965392  0  0  0.096892  0  1.036272  0  0  0.098219  0  1.036109  0  0  0.09081  0.09588  0  1.03649  0
+H  H18  1  0.80125498  0.72383049  0.75897680  1  0  0.0927  0  0.962782  0  0  0.105781  0  1.029575  0  0  0.105976  0  1.030931  0  0  0.093351  0.105618  0  1.028681  0
+H  H19  1  0.72383017  0.80125601  0.25897735  1  0  0.092687  0  0.962786  0  0  0.105768  0  1.029574  0  0  0.105964  0  1.030929  0  0  0.093348  0.105606  0  1.028681  0
+H  H20  1  0.09546586  0.68676965  0.52144946  1  0  0.086065  0  0.984602  0  0  0.098757  0  1.051708  0  0  0.09921  0  1.053091  0  0  0.090643  0.098405  0  1.050819  0
+H  H21  1  0.68676904  0.09546579  0.02144971  1  0  0.086066  0  0.984599  0  0  0.098742  0  1.051714  0  0  0.099194  0  1.053098  0  0  0.090638  0.098391  0  1.050825  0
+H  H22  1  0.13763892  0.79383604  0.42594453  1  0  0.082972  0  0.995087  0  0  0.095199  0  1.064739  0  0  0.095314  0  1.066163  0  0  0.084003  0.095106  0  1.063799  0
+H  H23  1  0.79383723  0.13763922  0.92594590  1  0  0.082958  0  0.995118  0  0  0.095178  0  1.06478  0  0  0.095295  0  1.066204  0  0  0.083999  0.095089  0  1.063835  0
+H  H24  1  0.93286200  0.62058815  0.29331895  1  0  0.077714  0  0.936917  0  0  0.10088  0  0.989649  0  0  0.100851  0  0.991111  0  0  0.094289  0.100835  0  0.988689  0
+H  H25  1  0.62058866  0.93286153  0.79331937  1  0  0.077711  0  0.936911  0  0  0.100878  0  0.989645  0  0  0.100852  0  0.991106  0  0  0.094297  0.100832  0  0.988685  0
+H  H26  1  0.96623931  0.47494282  0.37123838  1  0  0.073144  0  0.946501  0  0  0.092419  0  1.004669  0  0  0.092226  0  1.00697  0  0  0.089144  0.092492  0  1.003148  0
+H  H27  1  0.47494285  0.96623696  0.87123843  1  0  0.073146  0  0.946467  0  0  0.09242  0  1.004645  0  0  0.092229  0  1.006947  0  0  0.089149  0.092495  0  1.003122  0
+H  H28  1  0.16512594  0.55271346  0.21709823  1  0  0.071518  0  0.945744  0  0  0.091658  0  1.003745  0  0  0.092081  0  1.005016  0  0  0.088595  0.091252  0  1.002966  0
+H  H29  1  0.55271234  0.16512540  0.71709829  1  0  0.071526  0  0.945772  0  0  0.091701  0  1.003724  0  0  0.092123  0  1.004996  0  0  0.088604  0.091293  0  1.002947  0
+H  H30  1  0.06416542  0.37163509  0.20128122  1  0  0.077951  0  0.946602  0  0  0.094253  0  1.01091  0  0  0.094291  0  1.011752  0  0  0.087721  0.094215  0  1.010314  0
+H  H31  1  0.37163573  0.06416479  0.70128237  1  0  0.077967  0  0.946625  0  0  0.09427  0  1.010928  0  0  0.094306  0  1.011771  0  0  0.087736  0.094233  0  1.010331  0
+H  H32  1  0.36486919  0.39347595  0.30724699  1  0  0.090522  0  0.967936  0  0  0.101627  0  1.039145  0  0  0.104429  0  1.037024  0  0  0.091605  0.099497  0  1.040792  0
+H  H33  1  0.39347502  0.36486917  0.80724641  1  0  0.090535  0  0.967958  0  0  0.101642  0  1.039153  0  0  0.104442  0  1.037034  0  0  0.09161  0.099511  0  1.040797  0
+H  H34  1  0.23342935  0.33628673  0.38282067  1  0  0.089351  0  0.965507  0  0  0.10276  0  1.031856  0  0  0.102902  0  1.033657  0  0  0.085603  0.10266  0  1.030628  0
+H  H35  1  0.33628707  0.23342858  0.88282097  1  0  0.08935  0  0.965521  0  0  0.10276  0  1.031858  0  0  0.102901  0  1.033661  0  0  0.085598  0.10266  0  1.030629  0
+Au  Au36  1  0.96608671  0.07893348  0.53427889  1  0  0.078656  0  2.594234  0  0  0.029852  0  3.108644  0  0  0.03912  0  3.070286  0  0  0.285184  0.023841  0  3.135108  0
+Au  Au37  1  0.07893244  0.96608685  0.03427926  1  0  0.078708  0  2.594259  0  0  0.029915  0  3.108667  0  0  0.039185  0  3.070309  0  0  0.28521  0.023906  0  3.135135  0
+Au  Au38  1  0.00568000  0.07827803  0.28246739  1  0  0.080959  0  2.572273  0  0  0.029946  0  3.084819  0  0  0.040459  0  3.045127  0  0  0.283737  0.022994  0  3.112208  0
+Au  Au39  1  0.07827811  0.00567870  0.78246676  1  0  0.08095  0  2.572267  0  0  0.029947  0  3.084799  0  0  0.040458  0  3.045108  0  0  0.283739  0.022995  0  3.112184  0
+C  C40  1  0.13661038  0.24288392  0.57514355  1  0  0.0625  0  3.586124  0  0  0.067319  0  3.926715  0  0  0.070573  0  3.934788  0  0  -0.002628  0.0649  0  3.921745  0
+C  C41  1  0.24288385  0.13660843  0.07514282  1  0  0.062464  0  3.586152  0  0  0.067274  0  3.926748  0  0  0.070528  0  3.934822  0  0  -0.002669  0.064854  0  3.921784  0
+C  C42  1  0.78371241  0.92927304  0.49055965  1  0  0.057933  0  3.594018  0  0  0.062937  0  3.934628  0  0  0.066916  0  3.940689  0  0  -0.006998  0.059981  0  3.931074  0
+C  C43  1  0.92926826  0.78371468  0.99055960  1  0  0.057795  0  3.594046  0  0  0.062788  0  3.934675  0  0  0.066766  0  3.940731  0  0  -0.007065  0.059831  0  3.931124  0
+C  C44  1  0.20191020  0.97367959  0.31766986  1  0  0.049536  0  3.61174  0  0  0.055246  0  3.95195  0  0  0.058492  0  3.958703  0  0  -0.010608  0.052782  0  3.947984  0
+C  C45  1  0.97367772  0.20190877  0.81766800  1  0  0.049547  0  3.611723  0  0  0.05526  0  3.951919  0  0  0.058505  0  3.958673  0  0  -0.010591  0.052796  0  3.947954  0
+C  C46  1  0.81663413  0.19147198  0.24577525  1  0  0.060532  0  3.610198  0  0  0.064171  0  3.958397  0  0  0.068379  0  3.963681  0  0  -0.001272  0.061095  0  3.955464  0
+C  C47  1  0.19147186  0.81663387  0.74577483  1  0  0.060564  0  3.610202  0  0  0.064201  0  3.958405  0  0  0.068411  0  3.963689  0  0  -0.001294  0.061125  0  3.955468  0
+C  C48  1  0.65768529  0.34549841  0.58889182  1  0  -0.132155  0  3.571755  0  0  -0.16904  0  3.833264  0  0  -0.170422  0  3.84507  0  0  -0.14945  -0.167915  0  3.824947  0
+C  C49  1  0.34549784  0.65768517  0.08889135  1  0  -0.132121  0  3.571774  0  0  -0.169026  0  3.833318  0  0  -0.170409  0  3.845124  0  0  -0.14946  -0.167902  0  3.825004  0
+C  C50  1  0.73273923  0.42854227  0.51780725  1  0  -0.097962  0  3.679381  0  0  -0.133141  0  3.927252  0  0  -0.134739  0  3.943681  0  0  -0.168017  -0.13179  0  3.915816  0
+C  C51  1  0.42854182  0.73273908  0.01780680  1  0  -0.097986  0  3.679411  0  0  -0.133157  0  3.927282  0  0  -0.134755  0  3.943713  0  0  -0.16802  -0.13181  0  3.915844  0
+C  C52  1  0.83615077  0.56508489  0.60168236  1  0  -0.105496  0  3.672421  0  0  -0.140608  0  3.91879  0  0  -0.142841  0  3.936653  0  0  -0.168123  -0.138915  0  3.906279  0
+C  C53  1  0.56508603  0.83615098  0.10168143  1  0  -0.10543  0  3.672392  0  0  -0.140541  0  3.918741  0  0  -0.142783  0  3.936619  0  0  -0.168088  -0.138847  0  3.90623  0
+C  C54  1  0.73490392  0.65330523  0.67636249  1  0  -0.128493  0  3.581428  0  0  -0.164812  0  3.839763  0  0  -0.166416  0  3.852404  0  0  -0.148438  -0.163586  0  3.831131  0
+C  C55  1  0.65330556  0.73490551  0.17636244  1  0  -0.128454  0  3.581374  0  0  -0.164777  0  3.83973  0  0  -0.166379  0  3.852369  0  0  -0.14843  -0.163551  0  3.831097  0
+C  C56  1  0.12963536  0.67726316  0.44110252  1  0  -0.132662  0  3.560806  0  0  -0.169072  0  3.812973  0  0  -0.170323  0  3.825483  0  0  -0.154988  -0.168135  0  3.804453  0
+C  C57  1  0.67726239  0.12963456  0.94110339  1  0  -0.132677  0  3.560805  0  0  -0.16906  0  3.812974  0  0  -0.170315  0  3.825492  0  0  -0.154994  -0.168126  0  3.804451  0
+C  C58  1  0.02440083  0.56018197  0.34008241  1  0  -0.090734  0  3.654115  0  0  -0.124581  0  3.898881  0  0  -0.126278  0  3.91562  0  0  -0.163239  -0.123236  0  3.887209  0
+C  C59  1  0.56018205  0.02440052  0.84008271  1  0  -0.090704  0  3.654098  0  0  -0.124571  0  3.898895  0  0  -0.126262  0  3.915619  0  0  -0.163233  -0.123226  0  3.887224  0
+C  C60  1  0.12630684  0.47499676  0.26409469  1  0  -0.10494  0  3.692262  0  0  -0.142187  0  3.94311  0  0  -0.143747  0  3.960026  0  0  -0.16812  -0.140927  0  3.931311  0
+C  C61  1  0.47499604  0.12630539  0.76409548  1  0  -0.104953  0  3.692386  0  0  -0.142212  0  3.943213  0  0  -0.14377  0  3.960129  0  0  -0.168135  -0.140954  0  3.931413  0
+C  C62  1  0.26621693  0.42870804  0.34513598  1  0  -0.138506  0  3.606524  0  0  -0.173416  0  3.864074  0  0  -0.176467  0  3.878339  0  0  -0.153551  -0.171166  0  3.854356  0
+C  C63  1  0.42870603  0.26621483  0.84513405  1  0  -0.13854  0  3.606538  0  0  -0.173512  0  3.864224  0  0  -0.176557  0  3.87848  0  0  -0.153565  -0.171259  0  3.854501  0
+S  S64  1  0.61533143  0.50143650  0.70373713  1  0  0.011112  0  2.964074  0  0  0.035913  0  3.46218  0  0  0.047759  0  3.432006  0  0  -0.050095  0.02666  0  3.482378  0
+S  S65  1  0.50143543  0.61533394  0.20373781  1  0  0.011102  0  2.964078  0  0  0.035906  0  3.462195  0  0  0.04775  0  3.432022  0  0  -0.050086  0.026655  0  3.482394  0
+S  S66  1  0.32765543  0.60563690  0.45934166  1  0  0.024103  0  2.857669  0  0  0.055832  0  3.321603  0  0  0.0656  0  3.295712  0  0  -0.033449  0.04801  0  3.339144  0
+S  S67  1  0.60563765  0.32765607  0.95934145  1  0  0.024139  0  2.857644  0  0  0.05588  0  3.321567  0  0  0.065655  0  3.295668  0  0  -0.03345  0.048059  0  3.33911  0
+N  N68  1  0.23159719  0.34607452  0.59846504  1  0  -0.394167  0  3.242032  0  0  -0.338047  0  3.557074  0  0  -0.345142  0  3.564465  0  0  -0.414171  -0.334294  0  3.55212  0
+N  N69  1  0.34607560  0.23159661  0.09846392  1  0  -0.394151  0  3.242029  0  0  -0.33803  0  3.55708  0  0  -0.345122  0  3.564469  0  0  -0.414152  -0.334274  0  3.552133  0
+N  N70  1  0.66834305  0.84868044  0.46175912  1  0  -0.396138  0  3.252183  0  0  -0.341321  0  3.571909  0  0  -0.346847  0  3.576153  0  0  -0.416512  -0.338645  0  3.568942  0
+N  N71  1  0.84867966  0.66834528  0.96175892  1  0  -0.395993  0  3.252152  0  0  -0.341164  0  3.571866  0  0  -0.346684  0  3.576102  0  0  -0.41645  -0.338488  0  3.568902  0
+N  N72  1  0.31735518  0.90998381  0.33962653  1  0  -0.391866  0  3.222498  0  0  -0.336423  0  3.530165  0  0  -0.342553  0  3.536418  0  0  -0.413421  -0.33333  0  3.525936  0
+N  N73  1  0.90998252  0.31735398  0.83962483  1  0  -0.391857  0  3.222517  0  0  -0.336418  0  3.530183  0  0  -0.342543  0  3.536428  0  0  -0.413433  -0.333327  0  3.525959  0
+N  N74  1  0.70969029  0.26537652  0.22115459  1  0  -0.398757  0  3.25617  0  0  -0.347538  0  3.580365  0  0  -0.352847  0  3.584123  0  0  -0.418386  -0.345072  0  3.577868  0
+N  N75  1  0.26537645  0.70968946  0.72115326  1  0  -0.398808  0  3.256163  0  0  -0.347585  0  3.580347  0  0  -0.352898  0  3.584109  0  0  -0.418374  -0.345123  0  3.577845  0

qmof_database/relaxed_structures/qmof-5ba9b76.cif

@@ -0,0 +1,143 @@
+# generated using pymatgen
+data_ZnH17C20SN3(ClO2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.07337780
+_cell_length_b   10.07213857
+_cell_length_c   12.62428269
+_cell_angle_alpha   99.24277081
+_cell_angle_beta   105.07457059
+_cell_angle_gamma   118.22874828
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH17C20SN3(ClO2)2
+_chemical_formula_sum   'Zn2 H34 C40 S2 N6 Cl4 O8'
+_cell_volume   1027.34953323
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.14300915  0.72022687  0.16934281  1  0  0.990922  0  1.894986  0  0  0.796471  0  2.376032  0  0  0.839615  0  2.326597  0  0  0.701874  0.765763  0  2.410427  0
+Zn  Zn1  1  0.55093014  0.97380457  0.83071248  1  0  0.991503  0  1.894134  0  0  0.796754  0  2.375013  0  0  0.839954  0  2.325486  0  0  0.702117  0.766044  0  2.409422  0
+H  H2  1  0.99030577  0.81120430  0.02250094  1  0  0.354207  0  0.900357  0  0  0.342464  0  0.9546  0  0  0.350391  0  0.947955  0  0  0.289403  0.336583  0  0.959868  0
+H  H3  1  0.78875933  0.96797849  0.97752953  1  0  0.353268  0  0.900853  0  0  0.341727  0  0.954974  0  0  0.349624  0  0.948374  0  0  0.288557  0.335907  0  0.960145  0
+H  H4  1  0.50430339  0.56291307  0.21726650  1  0  0.124405  0  0.946592  0  0  0.131384  0  1.011189  0  0  0.134995  0  1.010238  0  0  0.104507  0.129696  0  1.011052  0
+H  H5  1  0.34566045  0.28709135  0.78271102  1  0  0.123371  0  0.945104  0  0  0.130256  0  1.009986  0  0  0.133862  0  1.009045  0  0  0.104102  0.128559  0  1.009865  0
+H  H6  1  0.28620501  0.98734171  0.05228829  1  0  0.120874  0  0.956074  0  0  0.127191  0  1.022994  0  0  0.130825  0  1.02026  0  0  0.112399  0.125112  0  1.024013  0
+H  H7  1  0.93531576  0.23415443  0.94781176  1  0  0.119799  0  0.955342  0  0  0.126426  0  1.021869  0  0  0.13005  0  1.019143  0  0  0.112025  0.124355  0  1.022899  0
+H  H8  1  0.35854360  0.79271371  0.40679001  1  0  0.060776  0  0.97396  0  0  0.066724  0  1.047816  0  0  0.068562  0  1.046602  0  0  0.107442  0.065395  0  1.048769  0
+H  H9  1  0.38603624  0.95170952  0.59328898  1  0  0.062248  0  0.975196  0  0  0.068279  0  1.048734  0  0  0.070181  0  1.047483  0  0  0.108359  0.066908  0  1.04968  0
+H  H10  1  0.64890865  0.88296660  0.51491689  1  0  0.126671  0  0.963563  0  0  0.136362  0  1.024418  0  0  0.140053  0  1.022892  0  0  0.107651  0.133686  0  1.025665  0
+H  H11  1  0.36824658  0.13382666  0.48500291  1  0  0.127095  0  0.96409  0  0  0.13638  0  1.025379  0  0  0.140056  0  1.023898  0  0  0.107317  0.133713  0  1.026618  0
+H  H12  1  0.74017426  0.96815679  0.20870257  1  0  0.133346  0  0.942287  0  0  0.143316  0  0.998669  0  0  0.147129  0  0.997278  0  0  0.113128  0.140232  0  1.000553  0
+H  H13  1  0.75934537  0.53160560  0.79128960  1  0  0.131983  0  0.942284  0  0  0.142088  0  0.998683  0  0  0.145837  0  0.997323  0  0  0.112233  0.139027  0  1.000597  0
+H  H14  1  0.44630026  0.87820260  0.11421892  1  0  0.097208  0  0.959071  0  0  0.104805  0  1.022516  0  0  0.107365  0  1.020435  0  0  0.119759  0.102799  0  1.024275  0
+H  H15  1  0.76402716  0.33234494  0.88587071  1  0  0.096907  0  0.958831  0  0  0.104783  0  1.022255  0  0  0.107372  0  1.020114  0  0  0.119429  0.10278  0  1.024019  0
+H  H16  1  0.92771339  0.92686031  0.37163035  1  0  0.097877  0  0.942342  0  0  0.11336  0  1.004385  0  0  0.114629  0  1.004293  0  0  0.098637  0.112429  0  1.004484  0
+H  H17  1  0.55526588  0.55602034  0.62829106  1  0  0.098142  0  0.943721  0  0  0.112844  0  1.006178  0  0  0.114189  0  1.006088  0  0  0.098555  0.111847  0  1.006305  0
+H  H18  1  0.90505367  0.94725336  0.50774056  1  0  0.071592  0  0.963551  0  0  0.084039  0  1.03492  0  0  0.085498  0  1.034137  0  0  0.085236  0.082915  0  1.035547  0
+H  H19  1  0.43962451  0.39729019  0.49213736  1  0  0.072177  0  0.963885  0  0  0.084859  0  1.034412  0  0  0.086362  0  1.033654  0  0  0.086069  0.083739  0  1.034972  0
+H  H20  1  0.00818457  0.20117070  0.38912407  1  0  0.070117  0  0.941756  0  0  0.08457  0  1.009935  0  0  0.085398  0  1.010471  0  0  0.087942  0.08378  0  1.009842  0
+H  H21  1  0.81217328  0.61924934  0.61090792  1  0  0.070492  0  0.942248  0  0  0.084713  0  1.01035  0  0  0.085572  0  1.010816  0  0  0.087919  0.083906  0  1.010261  0
+H  H22  1  0.13559204  0.19360346  0.51015848  1  0  0.071806  0  0.927672  0  0  0.093108  0  0.984218  0  0  0.093457  0  0.985436  0  0  0.091327  0.092723  0  0.983424  0
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qmof_database/relaxed_structures/qmof-5e1817a.cif

@@ -0,0 +1,170 @@
+# generated using pymatgen
+data_SnH26C27S(NO2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.44420226
+_cell_length_b   10.48012322
+_cell_length_c   13.01270000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   106.48314245
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   SnH26C27S(NO2)2
+_chemical_formula_sum   'Sn2 H52 C54 S2 N4 O8'
+_cell_volume   1235.01968289
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Sn  Sn0  1  0.80752964  0.89757246  0.25952292  1  0  1.221456  0  2.933483  0  0  1.032224  0  3.402809  0  0  1.07605  0  3.389297  0  1.727305  0  0.54398  1.002433  0  3.412109  0
+Sn  Sn1  1  0.19246967  0.39757071  0.74047648  1  0  1.221355  0  2.933338  0  0  1.032087  0  3.402636  0  0  1.075903  0  3.38913  0  1.727039  0  0.543901  1.002297  0  3.411933  0
+H  H2  1  0.84418679  0.20673707  0.53582128  1  0  0.327683  0  0.856947  0  0  0.311016  0  0.914734  0  0  0.318009  0  0.910671  0  0.493653  0  0.327883  0.306059  0  0.917818  0
+H  H3  1  0.15580368  0.70673406  0.46417475  1  0  0.327808  0  0.856847  0  0  0.31111  0  0.914675  0  0  0.318104  0  0.910609  0  0.493722  0  0.327949  0.306156  0  0.917759  0
+H  H4  1  0.85518272  0.60933158  0.19528128  1  0  0.081503  0  1.000057  0  0  0.090559  0  1.068131  0  0  0.093036  0  1.066957  0  0.064468  0  0.093848  0.088837  0  1.068794  0
+H  H5  1  0.14482321  0.10933841  0.80472409  1  0  0.081516  0  1.000098  0  0  0.090572  0  1.068175  0  0  0.093055  0  1.066981  0  0.064501  0  0.093867  0.08885  0  1.068838  0
+H  H6  1  0.70128937  0.43896621  0.08398248  1  0  0.083621  0  0.954394  0  0  0.095534  0  1.013715  0  0  0.098178  0  1.013116  0  0.05919  0  0.095946  0.09352  0  1.014475  0
+H  H7  1  0.29871436  0.93897178  0.91602090  1  0  0.083684  0  0.954259  0  0  0.09557  0  1.0136  0  0  0.098215  0  1.012999  0  0.059157  0  0.095937  0.093555  0  1.014362  0
+H  H8  1  0.43726001  0.48199147  0.98874229  1  0  0.078477  0  0.991422  0  0  0.086302  0  1.062447  0  0  0.088305  0  1.06225  0  0.066308  0  0.093151  0.084693  0  1.063008  0
+H  H9  1  0.56274482  0.98199704  0.01126132  1  0  0.078524  0  0.991341  0  0  0.086331  0  1.062399  0  0  0.088333  0  1.062208  0  0.066262  0  0.093156  0.084724  0  1.062953  0
+H  H10  1  0.32696279  0.69211782  0.00752424  1  0  0.080632  0  0.987574  0  0  0.090957  0  1.051444  0  0  0.092285  0  1.053308  0  0.068203  0  0.092978  0.090242  0  1.049662  0
+H  H11  1  0.67303762  0.19212274  0.99247692  1  0  0.080694  0  0.987468  0  0  0.090971  0  1.051388  0  0  0.092328  0  1.053213  0  0.068393  0  0.092993  0.090256  0  1.049606  0
+H  H12  1  0.47699024  0.85801377  0.12562030  1  0  0.084333  0  0.970333  0  0  0.09835  0  1.029511  0  0  0.101038  0  1.027863  0  0.055378  0  0.09908  0.09616  0  1.031412  0
+H  H13  1  0.52301459  0.35801678  0.87437947  1  0  0.084266  0  0.970387  0  0  0.098295  0  1.029581  0  0  0.100975  0  1.027934  0  0.055316  0  0.09907  0.096139  0  1.031439  0
+H  H14  1  0.72894483  0.78630087  0.46347840  1  0  0.077311  0  0.962817  0  0  0.093809  0  1.019681  0  0  0.095691  0  1.019334  0  0.026145  0  0.097009  0.092714  0  1.019462  0
+H  H15  1  0.27107104  0.28630675  0.53651288  1  0  0.077268  0  0.962659  0  0  0.09375  0  1.019563  0  0  0.09563  0  1.019218  0  0.025394  0  0.096971  0.092649  0  1.019342  0
+H  H16  1  0.82929403  0.80368521  0.65990567  1  0  0.078059  0  0.976183  0  0  0.08993  0  1.038979  0  0  0.0919  0  1.039003  0  0.035185  0  0.095044  0.088498  0  1.039099  0
+H  H17  1  0.17070638  0.30367677  0.34008473  1  0  0.078049  0  0.976259  0  0  0.090027  0  1.038951  0  0  0.091996  0  1.038972  0  0.035217  0  0.095125  0.088593  0  1.039074  0
+H  H18  1  0.05757129  0.92955300  0.73981495  1  0  0.077076  0  0.97238  0  0  0.091551  0  1.031288  0  0  0.093553  0  1.030582  0  0.013466  0  0.098022  0.089863  0  1.032193  0
+H  H19  1  0.94241808  0.42953598  0.26017933  1  0  0.077067  0  0.972495  0  0  0.091528  0  1.031405  0  0  0.093563  0  1.030654  0  0.013371  0  0.098019  0.089848  0  1.032297  0
+H  H20  1  0.18504592  0.03886786  0.62149095  1  0  0.083655  0  0.955531  0  0  0.094506  0  1.018372  0  0  0.096934  0  1.017765  0  0.09238  0  0.098214  0.092804  0  1.018758  0
+H  H21  1  0.81495449  0.53886199  0.37850483  1  0  0.083634  0  0.955576  0  0  0.094492  0  1.018437  0  0  0.09692  0  1.017829  0  0.09229  0  0.098228  0.092789  0  1.018818  0
+H  H22  1  0.08586058  0.02337091  0.42505437  1  0  0.083412  0  0.945506  0  0  0.097752  0  1.003139  0  0  0.09988  0  1.002543  0  0.073057  0  0.099598  0.096176  0  1.003776  0
+H  H23  1  0.91415639  0.52337743  0.57494252  1  0  0.08344  0  0.945426  0  0  0.097771  0  1.003067  0  0  0.099899  0  1.002472  0  0.073311  0  0.099627  0.096177  0  1.003724  0
+H  H24  1  0.84098563  0.87569772  0.03081249  1  0  0.066807  0  1.006187  0  0  0.0737  0  1.08118  0  0  0.075894  0  1.080425  0  0.088534  0  0.089952  0.071921  0  1.082048  0
+H  H25  1  0.15900705  0.37569501  0.96918785  1  0  0.066771  0  1.006124  0  0  0.073672  0  1.081106  0  0  0.075868  0  1.080349  0  0.088699  0  0.089963  0.071902  0  1.081967  0
+H  H26  1  0.92310176  0.00837013  0.90166644  1  0  0.076243  0  0.964273  0  0  0.088419  0  1.025001  0  0  0.091197  0  1.023667  0  0.038187  0  0.093733  0.086207  0  1.026465  0
+H  H27  1  0.07689092  0.50836425  0.09833543  1  0  0.076227  0  0.964203  0  0  0.088403  0  1.024945  0  0  0.091158  0  1.023638  0  0.038267  0  0.093744  0.086187  0  1.026416  0
+H  H28  1  0.01046701  0.22929978  0.94883981  1  0  0.08815  0  0.984376  0  0  0.096797  0  1.051149  0  0  0.099639  0  1.049797  0  0.090454  0  0.096698  0.094958  0  1.051624  0
+H  H29  1  0.98952788  0.72929677  0.05116713  1  0  0.088168  0  0.984246  0  0  0.096786  0  1.051055  0  0  0.09963  0  1.0497  0  0.090363  0  0.09669  0.094942  0  1.051545  0
+H  H30  1  0.01088220  0.31966513  0.12603997  1  0  0.071023  0  0.985674  0  0  0.081101  0  1.052725  0  0  0.083429  0  1.0519  0  0.045749  0  0.091896  0.0792  0  1.053941  0
+H  H31  1  0.98910607  0.81966307  0.87396484  1  0  0.071073  0  0.985632  0  0  0.081117  0  1.05272  0  0  0.083444  0  1.051895  0  0.045806  0  0.091931  0.079212  0  1.053941  0
+H  H32  1  0.92253861  0.18850637  0.25539018  1  0  0.088347  0  0.992483  0  0  0.096019  0  1.061716  0  0  0.098728  0  1.06069  0  0.086141  0  0.095395  0.094154  0  1.062381  0
+H  H33  1  0.07744966  0.68851099  0.74460848  1  0  0.088388  0  0.992459  0  0  0.096087  0  1.06165  0  0  0.098792  0  1.060627  0  0.086143  0  0.095425  0.094221  0  1.062314  0
+H  H34  1  0.44208439  0.09171648  0.38515253  1  0  0.10085  0  0.931371  0  0  0.111941  0  0.988959  0  0  0.113959  0  0.987343  0  0.124661  0  0.122779  0.110248  0  0.990595  0
+H  H35  1  0.55791601  0.59171537  0.61484863  1  0  0.100848  0  0.931354  0  0  0.111951  0  0.988945  0  0  0.113969  0  0.987329  0  0.124669  0  0.122792  0.110258  0  0.990583  0
+H  H36  1  0.24201982  0.15864126  0.23593678  1  0  0.08953  0  0.960189  0  0  0.101262  0  1.027727  0  0  0.102556  0  1.027898  0  0.05718  0  0.09116  0.10057  0  1.027241  0
+H  H37  1  0.75798169  0.65864302  0.76406461  1  0  0.08958  0  0.960207  0  0  0.101356  0  1.02769  0  0  0.10265  0  1.027859  0  0.057148  0  0.091199  0.100662  0  1.027203  0
+H  H38  1  0.36127677  0.07843038  0.17210798  1  0  0.116086  0  0.933868  0  0  0.133028  0  0.990658  0  0  0.134626  0  0.990187  0  0.083231  0  0.107661  0.131781  0  0.991182  0
+H  H39  1  0.63872585  0.57843213  0.82789363  1  0  0.116083  0  0.933907  0  0  0.133026  0  0.990706  0  0  0.134623  0  0.990236  0  0.083236  0  0.107669  0.131774  0  0.99123  0
+H  H40  1  0.53537645  0.45035253  0.28717353  1  0  0.093087  0  0.927763  0  0  0.107623  0  0.989846  0  0  0.108298  0  0.989489  0  0.101204  0  0.111533  0.106976  0  0.990338  0
+H  H41  1  0.46461954  0.95035142  0.71282672  1  0  0.092997  0  0.927824  0  0  0.107593  0  0.989821  0  0  0.108269  0  0.989461  0  0.101185  0  0.111522  0.106948  0  0.99031  0
+H  H42  1  0.35292216  0.44385451  0.30181686  1  0  0.076102  0  0.933771  0  0  0.08966  0  0.998046  0  0  0.089975  0  0.997921  0  0.068023  0  0.102397  0.089583  0  0.997926  0
+H  H43  1  0.64707273  0.94385436  0.69818163  1  0  0.07613  0  0.933736  0  0  0.089586  0  0.99812  0  0  0.089894  0  0.998  0  0.068083  0  0.10239  0.089509  0  0.997998  0
+H  H44  1  0.58740561  0.12653382  0.52336963  1  0  0.070731  0  0.947341  0  0  0.076003  0  1.01299  0  0  0.078281  0  1.011409  0  0.089068  0  0.112629  0.074211  0  1.014374  0
+H  H45  1  0.41258928  0.62652889  0.47663116  1  0  0.070727  0  0.947284  0  0  0.075981  0  1.012988  0  0  0.07826  0  1.011407  0  0.089037  0  0.112611  0.074186  0  1.014379  0
+H  H46  1  0.50077869  0.32633300  0.64758456  1  0  0.086089  0  0.965568  0  0  0.095447  0  1.038907  0  0  0.097391  0  1.038361  0  0.055409  0  0.094912  0.094077  0  1.039143  0
+H  H47  1  0.49921841  0.82633284  0.35241822  1  0  0.086079  0  0.965552  0  0  0.095452  0  1.038864  0  0  0.0974  0  1.038311  0  0.055413  0  0.094922  0.094081  0  1.039102  0
+H  H48  1  0.52984426  0.16285018  0.68116368  1  0  0.082636  0  0.946468  0  0  0.097431  0  1.010192  0  0  0.098568  0  1.010648  0  0.065171  0  0.094818  0.096574  0  1.00999  0
+H  H49  1  0.47015505  0.66285099  0.31883955  1  0  0.082652  0  0.94645  0  0  0.097435  0  1.010186  0  0  0.098575  0  1.010645  0  0.065202  0  0.094786  0.096579  0  1.009989  0
+H  H50  1  0.73081761  0.38328557  0.76818982  1  0  0.115247  0  0.91461  0  0  0.133748  0  0.966301  0  0  0.136041  0  0.96563  0  0.064325  0  0.108422  0.13233  0  0.966547  0
+H  H51  1  0.26918059  0.88328637  0.23181242  1  0  0.115259  0  0.914576  0  0  0.133758  0  0.966273  0  0  0.136051  0  0.9656  0  0.064333  0  0.108418  0.132338  0  0.966522  0
+H  H52  1  0.74510967  0.22584276  0.81747917  1  0  0.109134  0  0.946808  0  0  0.122772  0  1.008208  0  0  0.124623  0  1.008756  0  0.062377  0  0.10299  0.121445  0  1.007821  0
+H  H53  1  0.25489516  0.72584547  0.18252367  1  0  0.109114  0  0.946857  0  0  0.122787  0  1.008214  0  0  0.124639  0  1.008759  0  0.062258  0  0.103006  0.121462  0  1.007825  0
+C  C54  1  0.67687371  0.74486147  0.16943093  1  0  -0.306114  0  3.683035  0  0  -0.251041  0  3.938346  0  0  -0.264267  0  3.969583  0  -0.317973  0  -0.105636  -0.242475  0  3.918127  0
+C  C55  1  0.32313442  0.24486353  0.83056875  1  0  -0.306077  0  3.683145  0  0  -0.251006  0  3.938465  0  0  -0.26423  0  3.9697  0  -0.317734  0  -0.105588  -0.242442  0  3.918251  0
+C  C56  1  0.73872500  0.62654321  0.15588330  1  0  -0.060995  0  3.830914  0  0  -0.081974  0  4.075059  0  0  -0.082059  0  4.099866  0  -0.015114  0  -0.100507  -0.081787  0  4.057595  0
+C  C57  1  0.26128093  0.12655099  0.84411823  1  0  -0.060948  0  3.831083  0  0  -0.081925  0  4.075205  0  0  -0.082009  0  4.100007  0  -0.015397  0  -0.100548  -0.081737  0  4.057738  0
+C  C58  1  0.65278602  0.53173230  0.09189235  1  0  -0.081743  0  3.770754  0  0  -0.08978  0  4.013185  0  0  -0.092997  0  4.034847  0  -0.114061  0  -0.098191  -0.086972  0  3.997785  0
+C  C59  1  0.34721881  0.03173818  0.90811049  1  0  -0.081923  0  3.770603  0  0  -0.089936  0  4.01303  0  0  -0.093153  0  4.034696  0  -0.113861  0  -0.098212  -0.087129  0  3.997631  0
+C  C60  1  0.50460043  0.55534080  0.03873174  1  0  -0.067785  0  3.780255  0  0  -0.082602  0  4.027195  0  0  -0.083062  0  4.048196  0  0.01617  0  -0.096873  -0.081787  0  4.012452  0
+C  C61  1  0.49540660  0.05534668  0.96127156  1  0  -0.067727  0  3.779999  0  0  -0.082525  0  4.026901  0  0  -0.082992  0  4.047917  0  0.016298  0  -0.096807  -0.081708  0  4.012158  0
+C  C62  1  0.44232512  0.67336613  0.05010101  1  0  -0.07884  0  3.766545  0  0  -0.08874  0  4.010829  0  0  -0.091672  0  4.033084  0  -0.105922  0  -0.096973  -0.086637  0  3.99502  0
+C  C63  1  0.55768192  0.17337296  0.94990151  1  0  -0.07887  0  3.76638  0  0  -0.088734  0  4.010666  0  0  -0.091685  0  4.03291  0  -0.106029  0  -0.096961  -0.086633  0  3.994867  0
+C  C64  1  0.52752979  0.76706350  0.11575129  1  0  -0.05289  0  3.816519  0  0  -0.07134  0  4.055959  0  0  -0.071224  0  4.079801  0  -0.105057  0  -0.09549  -0.071774  0  4.041107  0
+C  C65  1  0.47247283  0.26706938  0.88425263  1  0  -0.052898  0  3.816506  0  0  -0.071383  0  4.055989  0  0  -0.071256  0  4.079829  0  -0.105329  0  -0.095572  -0.071841  0  4.04113  0
+C  C66  1  0.89962802  0.90390922  0.42984729  1  0  -0.289904  0  3.720827  0  0  -0.240143  0  3.980306  0  0  -0.251593  0  4.009612  0  -0.281974  0  -0.100595  -0.232322  0  3.960697  0
+C  C67  1  0.10038895  0.40391605  0.57014575  1  0  -0.290046  0  3.721063  0  0  -0.240282  0  3.980529  0  0  -0.251726  0  4.009829  0  -0.346107  0  -0.100658  -0.23246  0  3.960909  0
+C  C68  1  0.82862707  0.84249964  0.49705959  1  0  -0.056552  0  3.822228  0  0  -0.076571  0  4.063763  0  0  -0.076971  0  4.088518  0  -0.009806  0  -0.097532  -0.076451  0  4.046398  0
+C  C69  1  0.17138879  0.34250838  0.50293246  1  0  -0.056219  0  3.821833  0  0  -0.07622  0  4.063366  0  0  -0.076621  0  4.08812  0  0.052982  0  -0.097428  -0.076092  0  4.045994  0
+C  C70  1  0.88487660  0.85248139  0.60829923  1  0  -0.078081  0  3.776735  0  0  -0.088161  0  4.023889  0  0  -0.090733  0  4.045995  0  -0.074736  0  -0.098778  -0.086489  0  4.0087  0
+C  C71  1  0.11512602  0.35247486  0.39169086  1  0  -0.07817  0  3.776415  0  0  -0.088343  0  4.023604  0  0  -0.090918  0  4.04572  0  -0.074294  0  -0.098925  -0.086673  0  4.008422  0
+C  C72  1  0.01251094  0.92332884  0.65304854  1  0  -0.064941  0  3.766898  0  0  -0.080326  0  4.012406  0  0  -0.081293  0  4.032954  0  -0.034325  0  -0.093568  -0.079302  0  3.998551  0
+C  C73  1  0.98748505  0.42331850  0.34694326  1  0  -0.064918  0  3.766592  0  0  -0.080288  0  4.012181  0  0  -0.081276  0  4.032725  0  -0.035204  0  -0.09342  -0.079263  0  3.998319  0
+C  C74  1  0.08444496  0.98437201  0.58670849  1  0  -0.058075  0  3.742158  0  0  -0.0704  0  3.991179  0  0  -0.071881  0  4.011207  0  -0.123871  0  -0.089693  -0.069475  0  3.977349  0
+C  C75  1  0.91555987  0.48436740  0.41328820  1  0  -0.057983  0  3.742003  0  0  -0.070348  0  3.991077  0  0  -0.071832  0  4.011115  0  -0.123512  0  -0.089785  -0.06942  0  3.977242  0
+C  C76  1  0.02816672  0.97473663  0.47554362  1  0  -0.045896  0  3.80561  0  0  -0.067979  0  4.053518  0  0  -0.067288  0  4.075932  0  -0.0319  0  -0.091792  -0.068809  0  4.038548  0
+C  C77  1  0.97184583  0.47473392  0.52445389  1  0  -0.046044  0  3.805568  0  0  -0.068099  0  4.053474  0  0  -0.067409  0  4.075882  0  -0.029704  0  -0.091826  -0.068915  0  4.038511  0
+C  C78  1  0.88175494  0.02122494  0.15406645  1  0  -0.293818  0  3.689651  0  0  -0.238941  0  3.941842  0  0  -0.251714  0  3.971805  0  -0.325418  0  -0.10251  -0.230673  0  3.921278  0
+C  C79  1  0.11823222  0.52122670  0.84593352  1  0  -0.293849  0  3.689643  0  0  -0.238977  0  3.941845  0  0  -0.251754  0  3.971828  0  -0.325217  0  -0.102493  -0.23071  0  3.921282  0
+C  C80  1  0.88130220  0.97196472  0.05383720  1  0  -0.056145  0  3.834346  0  0  -0.075409  0  4.076079  0  0  -0.075102  0  4.100529  0  -0.071407  0  -0.094561  -0.075085  0  4.05953  0
+C  C81  1  0.11869048  0.47196582  0.94616314  1  0  -0.055942  0  3.834236  0  0  -0.075224  0  4.07602  0  0  -0.074917  0  4.100457  0  -0.071859  0  -0.094522  -0.074908  0  4.059466  0
+C  C82  1  0.92718631  0.04676663  0.98042758  1  0  -0.077121  0  3.775039  0  0  -0.085937  0  4.017292  0  0  -0.089385  0  4.039489  0  -0.06714  0  -0.096286  -0.083927  0  4.002162  0
+C  C83  1  0.07280305  0.54675884  0.01957207  1  0  -0.07707  0  3.774939  0  0  -0.085894  0  4.017199  0  0  -0.089323  0  4.039398  0  -0.066838  0  -0.096234  -0.083885  0  4.00207  0
+C  C84  1  0.97521153  0.17156859  0.00667271  1  0  -0.074434  0  3.768993  0  0  -0.086249  0  4.010054  0  0  -0.087367  0  4.031468  0  -0.083364  0  -0.095079  -0.084736  0  3.994703  0
+C  C85  1  0.02477784  0.67156176  0.99332925  1  0  -0.074536  0  3.768945  0  0  -0.086333  0  4.010025  0  0  -0.087449  0  4.031427  0  -0.083657  0  -0.095168  -0.084818  0  3.994665  0
+C  C86  1  0.97400129  0.22187144  0.10586634  1  0  -0.083786  0  3.782833  0  0  -0.093649  0  4.028907  0  0  -0.096776  0  4.050544  0  -0.067325  0  -0.098879  -0.091732  0  4.014626  0
+C  C87  1  0.02598918  0.72186365  0.89413354  1  0  -0.083773  0  3.783096  0  0  -0.09361  0  4.029155  0  0  -0.096732  0  4.050784  0  -0.067391  0  -0.098877  -0.09169  0  4.014868  0
+C  C88  1  0.92688817  0.14762517  0.17930415  1  0  -0.060643  0  3.812644  0  0  -0.080672  0  4.055292  0  0  -0.080042  0  4.077829  0  -0.071191  0  -0.096129  -0.080973  0  4.039453  0
+C  C89  1  0.07310451  0.64762597  0.82069542  1  0  -0.06076  0  3.812822  0  0  -0.080806  0  4.055474  0  0  -0.080174  0  4.078006  0  -0.071066  0  -0.096193  -0.081105  0  4.039632  0
+C  C90  1  0.62232470  0.10565811  0.31588774  1  0  0.628915  0  3.855832  0  0  0.575036  0  4.166898  0  0  0.607286  0  4.160054  0  1.588682  0  0.216646  0.553348  0  4.170546  0
+C  C91  1  0.37767902  0.60565891  0.68411871  1  0  0.62892  0  3.855702  0  0  0.575043  0  4.166748  0  0  0.607296  0  4.159906  0  1.588693  0  0.216606  0.553368  0  4.170391  0
+C  C92  1  0.47456866  0.15637316  0.32899554  1  0  -0.010817  0  3.641587  0  0  -0.03382  0  3.886022  0  0  -0.033384  0  3.897501  0  0.29048  0  0.010329  -0.034249  0  3.87845  0
+C  C93  1  0.52543506  0.65637396  0.67100707  1  0  -0.010723  0  3.641651  0  0  -0.033751  0  3.886093  0  0  -0.033322  0  3.897582  0  0.290376  0  0.010335  -0.034183  0  3.878516  0
+C  C94  1  0.35219558  0.15899813  0.22338525  1  0  -0.177665  0  3.660525  0  0  -0.225721  0  3.93292  0  0  -0.224802  0  3.941248  0  -0.093448  0  -0.147498  -0.226248  0  3.926782  0
+C  C95  1  0.64780704  0.65899798  0.77661637  1  0  -0.177792  0  3.660676  0  0  -0.225878  0  3.933066  0  0  -0.224959  0  3.941398  0  -0.093382  0  -0.147574  -0.226412  0  3.926958  0
+C  C96  1  0.44266853  0.38681034  0.28659768  1  0  -0.02977  0  3.632298  0  0  -0.091943  0  3.911606  0  0  -0.085007  0  3.919337  0  0.206366  0  -0.049399  -0.096523  0  3.906137  0
+C  C97  1  0.55732856  0.88680923  0.71340510  1  0  -0.029694  0  3.632284  0  0  -0.091827  0  3.911578  0  0  -0.084884  0  3.919303  0  0.206361  0  -0.049377  -0.096407  0  3.906108  0
+C  C98  1  0.56506370  0.32565361  0.46941403  1  0  0.484477  0  3.77126  0  0  0.433776  0  4.073828  0  0  0.463135  0  4.072221  0  1.39881  0  0.240195  0.414432  0  4.072949  0
+C  C99  1  0.43492787  0.82564774  0.53058685  1  0  0.484466  0  3.77097  0  0  0.433784  0  4.073552  0  0  0.463144  0  4.071948  0  1.39874  0  0.24018  0.414441  0  4.072674  0
+C  C100  1  0.62440839  0.22178747  0.55421288  1  0  0.05774  0  3.578553  0  0  0.036287  0  3.822492  0  0  0.037273  0  3.833092  0  0.367408  0  0.019231  0.035568  0  3.815405  0
+C  C101  1  0.37559202  0.72178636  0.44578751  1  0  0.057846  0  3.57838  0  0  0.036342  0  3.822445  0  0  0.037324  0  3.833048  0  0.367418  0  0.01923  0.035623  0  3.815361  0
+C  C102  1  0.58075593  0.24834250  0.65873672  1  0  -0.133889  0  3.614069  0  0  -0.181136  0  3.873062  0  0  -0.181485  0  3.883523  0  -0.043959  0  -0.157829  -0.180504  0  3.865661  0
+C  C103  1  0.41924448  0.74834044  0.34126905  1  0  -0.133933  0  3.613939  0  0  -0.181137  0  3.872936  0  0  -0.181513  0  3.883429  0  -0.044086  0  -0.157825  -0.180509  0  3.865537  0
+C  C104  1  0.72489562  0.28251481  0.74383986  1  0  -0.244867  0  3.647378  0  0  -0.282513  0  3.897395  0  0  -0.287352  0  3.904376  0  -0.028319  0  -0.154925  -0.279436  0  3.892338  0
+C  C105  1  0.27510590  0.78251370  0.25615999  1  0  -0.244892  0  3.647281  0  0  -0.282555  0  3.897275  0  0  -0.287389  0  3.904245  0  -0.028168  0  -0.154943  -0.279479  0  3.892211  0
+C  C106  1  0.84585860  0.25802178  0.69145154  1  0  0.612016  0  3.775762  0  0  0.561949  0  4.072645  0  0  0.592285  0  4.069752  0  1.406302  0  0.255112  0.541789  0  4.073829  0
+C  C107  1  0.15413850  0.75801399  0.30854356  1  0  0.61196  0  3.775606  0  0  0.561936  0  4.07246  0  0  0.592262  0  4.069571  0  1.406084  0  0.255135  0.541789  0  4.073628  0
+S  S108  1  0.38523637  0.30468726  0.15886346  1  0  -0.004572  0  2.253711  0  0  0.004532  0  2.595448  0  0  -0.000205  0  2.596911  0  0.024798  0  0.000985  0.00806  0  2.594241  0
+S  S109  1  0.61476293  0.80468710  0.84113671  1  0  -0.004517  0  2.253794  0  0  0.004592  0  2.595524  0  0  -0.000146  0  2.596987  0  0.024785  0  0.001006  0.008122  0  2.594313  0
+N  N110  1  0.48877128  0.28770463  0.36926680  1  0  -0.220734  0  3.399955  0  0  -0.138944  0  3.63569  0  0  -0.160542  0  3.657262  0  -1.147016  0  -0.270428  -0.124424  0  3.620324  0
+N  N111  1  0.51122913  0.78770257  0.63073359  1  0  -0.220865  0  3.399962  0  0  -0.139053  0  3.635671  0  0  -0.160646  0  3.657239  0  -1.14702  0  -0.270453  -0.12453  0  3.620305  0
+N  N112  1  0.78535005  0.22506987  0.58889321  1  0  -0.417682  0  3.260704  0  0  -0.36372  0  3.504652  0  0  -0.384182  0  3.512663  0  -1.255029  0  -0.394863  -0.349702  0  3.498652  0
+N  N113  1  0.21464594  0.72506972  0.41110550  1  0  -0.417782  0  3.260498  0  0  -0.363794  0  3.504478  0  0  -0.384253  0  3.51249  0  -1.254947  0  -0.394844  -0.349783  0  3.498477  0
+O  O114  1  0.60655960  0.99871440  0.26270318  1  0  -0.614504  0  2.060273  0  0  -0.538198  0  2.308279  0  0  -0.565827  0  2.301565  0  -1.186205  0  -0.287627  -0.519439  0  2.312157  0
+O  O115  1  0.39344964  0.49871742  0.73730517  1  0  -0.61451  0  2.060221  0  0  -0.538119  0  2.308134  0  0  -0.565742  0  2.301413  0  -1.186178  0  -0.287578  -0.519366  0  2.311985  0
+O  O116  1  0.74027203  0.16174428  0.35704105  1  0  -0.575419  0  1.946558  0  0  -0.532105  0  2.168501  0  0  -0.554162  0  2.163864  0  -1.176833  0  -0.294912  -0.517096  0  2.17105  0
+O  O117  1  0.25972838  0.66174127  0.64296318  1  0  -0.575397  0  1.94649  0  0  -0.532112  0  2.168443  0  0  -0.554169  0  2.163806  0  -1.176813  0  -0.294889  -0.517105  0  2.170995  0
+O  O118  1  0.58456000  0.44070093  0.49351840  1  0  -0.547418  0  1.903519  0  0  -0.508323  0  2.12793  0  0  -0.528749  0  2.121925  0  -1.152422  0  -0.305968  -0.494098  0  2.130532  0
+O  O119  1  0.41543267  0.94069982  0.50648424  1  0  -0.547401  0  1.903317  0  0  -0.508332  0  2.127739  0  0  -0.528757  0  2.121734  0  -1.152353  0  -0.305966  -0.494107  0  2.130341  0
+O  O120  1  0.98140074  0.26534898  0.73853119  1  0  -0.60534  0  2.069676  0  0  -0.542678  0  2.320385  0  0  -0.566923  0  2.313563  0  -1.209574  0  -0.281682  -0.526301  0  2.324548  0
+O  O121  1  0.01859635  0.76533642  0.26145776  1  0  -0.605332  0  2.069598  0  0  -0.542703  0  2.320245  0  0  -0.566932  0  2.313421  0  -1.209489  0  -0.281759  -0.526331  0  2.324404  0

qmof_database/relaxed_structures/qmof-5edf8d7.cif

@@ -0,0 +1,103 @@
+# generated using pymatgen
+data_CuH24Pd(C5N3)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.23666627
+_cell_length_b   8.43469001
+_cell_length_c   9.82794599
+_cell_angle_alpha   72.04908332
+_cell_angle_beta   73.84794154
+_cell_angle_gamma   87.50836175
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH24Pd(C5N3)4
+_chemical_formula_sum   'Cu1 H24 Pd1 C20 N12'
+_cell_volume   623.23929612
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_charge
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.49999734  0.49999986  0.50000100  1  0.784228  -0.716789  1.973792  -0.548  1.11701  -0.645775  0.736551  -0.787805  2.366018  -0.642  0.81089  -0.843398  2.313923  -0.715  0.78696  0.691203  -0.749524  2.402013  -0.595
+H  H1  1  0.76483782  0.78163952  0.21764563  1  0.10217  -6.9e-05  0.984211  0.0  0.113815  -0.000755  0.109705  -0.000265  1.047716  -0.001  0.110285  -0.000163  1.048903  0.0  0.114017  0.109319  -0.000353  1.046891  -0.001
+H  H2  1  0.23515666  0.21835646  0.78235641  1  0.102203  -8.5e-05  0.984237  0.0  0.113793  -0.000754  0.109754  -0.000265  1.047698  -0.001  0.110333  -0.000162  1.048886  0.0  0.114028  0.10937  -0.000353  1.046876  -0.001
+H  H3  1  0.55077706  0.74952521  0.66887842  1  0.103459  -2.5e-05  0.934787  0.0  0.175273  -0.000481  0.113036  -0.000109  0.996872  0.0  0.114675  -6.2e-05  0.994706  0.0  0.138389  0.111788  -0.000135  0.998423  0.0
+H  H4  1  0.44922160  0.25047824  0.33112267  1  0.103455  -2.7e-05  0.934735  0.0  0.175297  -0.000481  0.113029  -0.000109  0.996832  0.0  0.114666  -6.2e-05  0.994668  0.0  0.138358  0.111779  -0.000135  0.998384  0.0
+H  H5  1  0.89512745  0.04693118  0.27250758  1  0.124506  -0.000639  0.970375  -0.001  0.159313  -0.001049  0.132986  -0.000508  1.030542  -0.001  0.134361  -0.000373  1.031572  0.0  0.121142  0.131955  -0.000621  1.029881  -0.001
+H  H6  1  0.10487587  0.95306475  0.72749138  1  0.124558  -0.000642  0.970324  -0.001  0.159639  -0.001048  0.133015  -0.000508  1.030521  -0.001  0.134406  -0.000373  1.031532  0.0  0.121147  0.131985  -0.000621  1.029856  -0.001
+H  H7  1  0.87947729  0.11562293  0.50786973  1  0.11217  -0.000211  0.930821  0.0  0.092603  -0.000253  0.134352  -0.000133  0.988708  0.0  0.134865  -9.1e-05  0.989394  0.0  0.111143  0.133908  -0.000176  0.988311  0.0
+H  H8  1  0.12052982  0.88437298  0.49212732  1  0.112199  -0.000205  0.930841  0.0  0.092783  -0.000253  0.13438  -0.000134  0.988716  0.0  0.134892  -9.1e-05  0.989403  0.0  0.111148  0.133938  -0.000176  0.988314  0.0
+H  H9  1  0.76593609  0.97448980  0.68323387  1  0.114661  8.3e-05  0.969546  0.0  0.133423  3.7e-05  0.129263  3.3e-05  1.040269  0.0  0.130677  3.2e-05  1.039458  0.0  0.103258  0.128178  3.3e-05  1.040953  0.0
+H  H10  1  0.23406989  0.02550862  0.31676582  1  0.114693  9.1e-05  0.969535  0.0  0.133386  3.6e-05  0.129287  3.3e-05  1.040247  0.0  0.130703  3.2e-05  1.039436  0.0  0.103253  0.128199  3.3e-05  1.040936  0.0
+H  H11  1  0.65877387  0.13364075  0.57519057  1  0.112822  0.00037  0.969173  0.0  0.104834  0.000206  0.12741  0.000214  1.038164  0.0  0.127691  0.000201  1.039616  0.0  0.10388  0.127063  0.000219  1.037364  0.0
+H  H12  1  0.34123231  0.86636141  0.42480808  1  0.112845  0.000371  0.96931  0.0  0.104784  0.000206  0.12743  0.000214  1.038286  0.0  0.127709  0.000201  1.039735  0.0  0.103907  0.12708  0.000219  1.037484  0.0
+H  H13  1  0.41573208  0.31797126  0.86569636  1  0.096177  0.0  0.984387  0.0  0.184638  -0.000446  0.102964  -7.9e-05  1.051816  0.0  0.103893  -3.1e-05  1.050875  0.0  0.129515  0.102261  -0.000122  1.05232  0.0
+H  H14  1  0.58426731  0.68202218  0.13430114  1  0.096169  1.5e-05  0.984403  0.0  0.184638  -0.000446  0.102946  -7.9e-05  1.051837  0.0  0.103874  -3.1e-05  1.050897  0.0  0.129506  0.102247  -0.000122  1.052341  0.0
+H  H15  1  0.87304278  0.44247479  0.52135055  1  0.108281  -0.000186  0.959969  0.0  0.135273  -0.000901  0.118506  -0.000358  1.017346  -0.001  0.120074  -0.000249  1.017296  0.0  0.118932  0.117212  -0.000448  1.017707  -0.001
+H  H16  1  0.12695488  0.55753365  0.47864842  1  0.108313  -0.000193  0.95997  0.0  0.135305  -0.0009  0.118463  -0.000358  1.017437  -0.001  0.120077  -0.000249  1.017332  0.0  0.118915  0.117175  -0.000448  1.017797  -0.001
+H  H17  1  0.94422654  0.27604483  0.79053734  1  0.112325  -0.000533  0.975931  -0.001  0.12303  -0.00091  0.1186  -0.000431  1.044791  -0.001  0.120621  -0.000316  1.044476  0.0  0.116867  0.117076  -0.000528  1.045284  -0.001
+H  H18  1  0.05577364  0.72396360  0.20946003  1  0.11232  -0.000537  0.975959  -0.001  0.123006  -0.00091  0.118603  -0.000432  1.044807  -0.001  0.120619  -0.000316  1.044504  0.0  0.116881  0.117075  -0.000528  1.045296  -0.001
+H  H19  1  0.50946829  0.14958613  0.07987565  1  0.116569  2.5e-05  0.940301  0.0  0.08241  -5.2e-05  0.135985  -1.6e-05  1.00183  0.0  0.137469  -8e-06  1.001231  0.0  0.110518  0.134819  -2e-05  1.002427  0.0
+H  H20  1  0.49053395  0.85041354  0.92012053  1  0.116538  3.1e-05  0.940308  0.0  0.082387  -5.3e-05  0.135957  -1.7e-05  1.001846  0.0  0.13744  -8e-06  1.001247  0.0  0.110504  0.13479  -2e-05  1.002445  0.0
+H  H21  1  0.69297841  0.25297142  0.08528489  1  0.099639  1.9e-05  0.964833  0.0  0.07139  -2.5e-05  0.112449  -1e-06  1.042371  0.0  0.113008  9e-06  1.041937  0.0  0.094281  0.111914  -1.4e-05  1.042765  0.0
+H  H22  1  0.30702503  0.74702700  0.91471133  1  0.09962  2.4e-05  0.964791  0.0  0.071365  -2.6e-05  0.112437  -1e-06  1.042337  0.0  0.112997  9e-06  1.041901  0.0  0.094251  0.11189  -1.4e-05  1.042728  0.0
+H  H23  1  0.71237698  0.06240905  0.03784562  1  0.115756  -9.3e-05  0.9556  0.0  0.117021  -0.000168  0.13157  -8e-05  1.023557  0.0  0.13276  -5.3e-05  1.0233  0.0  0.105639  0.130655  -9.6e-05  1.023845  0.0
+H  H24  1  0.28762525  0.93759061  0.96214751  1  0.115765  -9.7e-05  0.955586  0.0  0.117024  -0.000169  0.131586  -8e-05  1.023539  0.0  0.132777  -5.2e-05  1.023282  0.0  0.105653  0.13067  -9.6e-05  1.023822  0.0
+Pd  Pd25  1  0.99999904  0.49999894  0.00000671  1  0.154009  0.000795  3.558816  0.0  0.511533  0.000248  0.152379  0.000843  4.100073  0.0  0.155307  0.000634  4.064198  0.0  0.611531  0.152035  0.000947  4.124863  0.0
+C  C26  1  0.73798830  0.81458497  0.31959203  1  -0.018156  0.000754  3.756584  -0.001  0.416552  -0.000978  -0.044169  -0.00065  4.021839  -0.001  -0.041792  0.000412  4.044404  0.0  -0.007905  -0.045737  -0.001421  4.006729  -0.002
+C  C27  1  0.26200758  0.18541351  0.68041104  1  -0.018275  0.000838  3.756519  -0.001  0.41653  -0.00098  -0.044278  -0.000651  4.021758  -0.001  -0.041901  0.000411  4.044325  0.0  -0.007944  -0.045847  -0.001421  4.006658  -0.002
+C  C28  1  0.62575987  0.79291511  0.55363279  1  0.15787  0.009792  3.628069  0.005  0.994331  0.002668  0.09918  0.003265  3.895035  0.001  0.114781  0.004659  3.907389  0.002  0.142081  0.089189  0.002324  3.886517  0.001
+C  C29  1  0.37423740  0.20708586  0.44636929  1  0.157811  0.009812  3.627936  0.005  0.994411  0.002668  0.099134  0.003265  3.8949  0.001  0.11473  0.00466  3.90726  0.002  0.142091  0.089153  0.002324  3.88638  0.001
+C  C30  1  0.80342108  0.94680305  0.34483886  1  -0.068409  -0.004537  3.660435  -0.005  0.299894  -0.003961  -0.104812  -0.002427  3.905014  -0.003  -0.103975  -0.001998  3.925644  -0.002  0.001486  -0.105168  -0.00283  3.890964  -0.003
+C  C31  1  0.19657706  0.05319042  0.65516299  1  -0.068422  -0.004558  3.660285  -0.005  0.299499  -0.003961  -0.104808  -0.002427  3.904869  -0.003  -0.103984  -0.001999  3.925487  -0.002  0.001506  -0.105165  -0.002831  3.890817  -0.003
+C  C32  1  0.75967378  0.04490998  0.57063968  1  -0.186937  -0.000826  3.624345  -0.001  0.203128  -0.000886  -0.289706  -0.000592  3.871747  -0.001  -0.286824  -0.000417  3.880933  -0.001  -0.135552  -0.291486  -0.000744  3.865607  -0.001
+C  C33  1  0.24033206  0.95508594  0.42935869  1  -0.187097  -0.000846  3.624561  -0.001  0.202986  -0.000885  -0.289866  -0.000591  3.871961  -0.001  -0.286981  -0.000417  3.881143  -0.001  -0.135614  -0.291641  -0.000744  3.865817  -0.001
+C  C34  1  0.54879565  0.33061365  0.80537618  1  0.149244  0.008128  3.631664  0.004  0.977981  0.001685  0.094924  0.002003  3.889978  0.0  0.110012  0.003457  3.90433  0.001  0.139079  0.085455  0.001054  3.879821  0.0
+C  C35  1  0.45120407  0.66938604  0.19462160  1  0.149283  0.008009  3.631712  0.004  0.978299  0.00169  0.094959  0.002008  3.890028  0.0  0.11005  0.00345  3.904377  0.001  0.139083  0.08548  0.001053  3.879876  0.0
+C  C36  1  0.78983143  0.39446425  0.63317297  1  -0.007158  0.002393  3.74777  0.001  0.428131  0.000124  -0.037439  0.000481  4.01768  0.0  -0.033836  0.001513  4.038014  0.001  -0.003679  -0.039567  -0.000262  4.004258  -0.001
+C  C37  1  0.21016482  0.60554169  0.36682395  1  -0.007137  0.002415  3.747808  0.001  0.42826  0.000124  -0.037362  0.00048  4.017681  0.0  -0.033796  0.00151  4.037987  0.001  -0.003655  -0.039504  -0.000262  4.004273  -0.001
+C  C38  1  0.82584238  0.31143302  0.76479488  1  -0.06479  -0.004059  3.670958  -0.004  0.326645  -0.003336  -0.107212  -0.002052  3.930414  -0.002  -0.106299  -0.001737  3.949222  -0.002  -0.00078  -0.107839  -0.002329  3.917989  -0.003
+C  C39  1  0.17415894  0.68857291  0.23520390  1  -0.064844  -0.004051  3.671061  -0.004  0.326512  -0.003336  -0.107282  -0.002051  3.930525  -0.002  -0.106373  -0.001737  3.949341  -0.002  -0.000828  -0.107903  -0.002328  3.918098  -0.003
+C  C40  1  0.64549734  0.17868369  0.02910331  1  -0.184126  -0.001078  3.626439  -0.001  0.243131  -0.001123  -0.285613  -0.000787  3.870592  -0.001  -0.282727  -0.000586  3.879594  -0.001  -0.134125  -0.287251  -0.000957  3.864613  -0.001
+C  C41  1  0.35450491  0.82131599  0.97089489  1  -0.184081  -0.001084  3.626371  -0.001  0.243341  -0.001122  -0.28559  -0.000786  3.870532  -0.001  -0.282701  -0.000587  3.87953  -0.001  -0.134121  -0.287217  -0.000957  3.864551  -0.001
+C  C42  1  0.83344489  0.44140021  0.19939626  1  0.014159  0.00096  3.566775  0.001  0.813923  0.000888  0.000689  0.000937  3.919978  0.001  0.012205  0.000884  3.923245  0.001  -0.048299  -0.007263  0.001  3.91809  0.001
+C  C43  1  0.16655104  0.55859832  0.80061798  1  0.014112  0.000977  3.566629  0.001  0.813853  0.000889  0.000626  0.000938  3.919837  0.001  0.01214  0.000884  3.923112  0.001  -0.048336  -0.007328  0.001  3.917937  0.001
+C  C44  1  0.11377594  0.28695649  0.05670717  1  0.005635  3.9e-05  3.568806  0.0  0.813391  3.4e-05  -0.013145  3.3e-05  3.922474  0.0  -0.005398  2.4e-05  3.927409  0.0  -0.053296  -0.019046  1.8e-05  3.919342  0.0
+C  C45  1  0.88622247  0.71304198  0.94329531  1  0.005618  0.000128  3.568666  0.0  0.813493  3.2e-05  -0.013146  3e-05  3.92231  0.0  -0.0054  3.2e-05  3.927249  0.0  -0.053241  -0.019048  1.8e-05  3.919174  0.0
+N  N46  1  0.62740918  0.71987404  0.45068880  1  -0.33933  -0.076319  3.348259  -0.102  -1.250646  -0.082799  -0.300044  -0.052775  3.661351  -0.074  -0.329705  -0.042582  3.683361  -0.064  -0.369249  -0.281167  -0.059517  3.647166  -0.08
+N  N47  1  0.37258683  0.28012693  0.54931358  1  -0.339307  -0.076337  3.348169  -0.102  -1.250751  -0.082796  -0.300042  -0.052773  3.661285  -0.074  -0.329701  -0.042582  3.683292  -0.064  -0.369267  -0.281173  -0.059515  3.647116  -0.08
+N  N48  1  0.73146726  0.93066173  0.49343443  1  -0.012679  -0.000679  3.590545  -0.002  -1.285531  -0.001696  0.088393  -0.00067  3.806053  -0.001  0.074382  -0.000287  3.831769  -0.001  -0.24209  0.097664  -0.000966  3.788333  -0.002
+N  N49  1  0.26853234  0.06933547  0.50656709  1  -0.012538  -0.000676  3.590443  -0.002  -1.285503  -0.001696  0.088522  -0.00067  3.80595  -0.001  0.07451  -0.000287  3.831669  -0.001  -0.242027  0.097792  -0.000966  3.788228  -0.002
+N  N50  1  0.61672081  0.40469960  0.66014563  1  -0.344576  -0.076115  3.370139  -0.102  -1.262491  -0.082342  -0.305293  -0.052374  3.683996  -0.073  -0.335296  -0.042284  3.705989  -0.063  -0.374387  -0.286373  -0.059065  3.669936  -0.079
+N  N51  1  0.38327891  0.59530009  0.33985216  1  -0.344589  -0.076086  3.370161  -0.102  -1.262668  -0.082343  -0.305265  -0.052374  3.683948  -0.073  -0.335269  -0.042281  3.705952  -0.063  -0.374348  -0.286333  -0.059065  3.669879  -0.079
+N  N52  1  0.67210598  0.27174430  0.87221848  1  -0.006872  -0.001062  3.583797  -0.002  -1.276128  -0.002351  0.094896  -0.001039  3.79588  -0.002  0.080582  -0.000554  3.822315  -0.001  -0.242614  0.104339  -0.001437  3.77777  -0.002
+N  N53  1  0.32789520  0.72825913  0.12777898  1  -0.006902  -0.001037  3.58375  -0.002  -1.27638  -0.002353  0.094874  -0.001041  3.795836  -0.002  0.08056  -0.000552  3.82227  -0.001  -0.242605  0.104319  -0.001437  3.777724  -0.002
+N  N54  1  0.73192939  0.41147282  0.31567820  1  -0.439322  0.00191  2.901554  0.0  -1.368564  0.001721  -0.403614  0.001915  3.183028  0.0  -0.419426  0.002021  3.194764  0.0  -0.366845  -0.393467  0.001754  3.175654  0.0
+N  N55  1  0.26807163  0.58852690  0.68432842  1  -0.439313  0.001897  2.901384  0.0  -1.368347  0.001721  -0.403601  0.001915  3.182873  0.0  -0.419414  0.002021  3.194606  0.0  -0.36684  -0.39346  0.001754  3.175494  0.0
+N  N56  1  0.18470956  0.16221423  0.08505608  1  -0.442153  -7.2e-05  2.798982  0.0  -1.381084  -9.1e-05  -0.398269  -5.5e-05  3.047086  0.0  -0.410101  -3.9e-05  3.059958  0.0  -0.370612  -0.389983  -7.3e-05  3.038351  0.0
+N  N57  1  0.81528385  0.83778550  0.91494521  1  -0.442167  -0.000122  2.798937  0.0  -1.381171  -8.9e-05  -0.398288  -5.3e-05  3.047038  0.0  -0.41012  -4.3e-05  3.059912  0.0  -0.370691  -0.39001  -7.3e-05  3.038311  0.0

qmof_database/relaxed_structures/qmof-6519b6a.cif

@@ -0,0 +1,195 @@
+# generated using pymatgen
+data_GdAg3H6C14N2O11
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.03558691
+_cell_length_b   13.91609692
+_cell_length_c   14.61291800
+_cell_angle_alpha   90.00005533
+_cell_angle_beta   89.99996046
+_cell_angle_gamma   89.99997975
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   GdAg3H6C14N2O11
+_chemical_formula_sum   'Gd4 Ag12 H24 C56 N8 O44'
+_cell_volume   1634.07503434
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Gd  Gd0  1  0.96906883  0.75000056  0.25000020  1  0  2.080388  0  1.868234  0  0  1.945046  0  2.274839  0  0  2.004787  0  2.214971  0  0  1.445569  1.899351  0  2.321892  0
+Gd  Gd1  1  0.53093126  0.74999942  0.75000035  1  0  2.080399  0  1.868212  0  0  1.945048  0  2.274831  0  0  2.004798  0  2.214945  0  0  1.445559  1.899358  0  2.321876  0
+Gd  Gd2  1  0.03093185  0.25000007  0.75000021  1  0  2.080431  0  1.868194  0  0  1.945144  0  2.274712  0  0  2.004889  0  2.214836  0  0  1.44558  1.899452  0  2.321762  0
+Gd  Gd3  1  0.46906942  0.24999978  0.25000006  1  0  2.080436  0  1.868169  0  0  1.945096  0  2.274782  0  0  2.004836  0  2.214916  0  0  1.445593  1.899422  0  2.321802  0
+Ag  Ag4  1  0.55601512  0.82354265  0.01459626  1  0  0.672438  0  1.256361  0  0  0.559653  0  1.688566  0  0  0.599564  0  1.623721  0  0  0.447922  0.530679  0  1.734473  0
+Ag  Ag5  1  0.94398119  0.82354310  0.98540503  1  0  0.67242  0  1.256379  0  0  0.559636  0  1.68859  0  0  0.599545  0  1.623741  0  0  0.447916  0.530661  0  1.7345  0
+Ag  Ag6  1  0.94398402  0.67645708  0.51459688  1  0  0.672408  0  1.256378  0  0  0.559624  0  1.688589  0  0  0.599537  0  1.623747  0  0  0.447913  0.530649  0  1.734497  0
+Ag  Ag7  1  0.55601736  0.67645639  0.48540497  1  0  0.672415  0  1.256351  0  0  0.559636  0  1.688563  0  0  0.599546  0  1.623716  0  0  0.447924  0.53066  0  1.734471  0
+Ag  Ag8  1  0.44398182  0.17645654  0.98540414  1  0  0.672451  0  1.256339  0  0  0.559659  0  1.688544  0  0  0.599573  0  1.623701  0  0  0.447926  0.530686  0  1.734458  0
+Ag  Ag9  1  0.05601576  0.17645681  0.01459606  1  0  0.672423  0  1.256364  0  0  0.559636  0  1.688579  0  0  0.599546  0  1.623732  0  0  0.447919  0.53066  0  1.734484  0
+Ag  Ag10  1  0.05601417  0.32354283  0.48540285  1  0  0.672424  0  1.25637  0  0  0.559651  0  1.688579  0  0  0.599564  0  1.623733  0  0  0.447927  0.530677  0  1.734485  0
+Ag  Ag11  1  0.44398208  0.32354352  0.51459612  1  0  0.672431  0  1.256362  0  0  0.55965  0  1.688576  0  0  0.59956  0  1.623728  0  0  0.447914  0.530676  0  1.734486  0
+Ag  Ag12  1  0.24999887  0.94419001  0.00000039  1  0  0.650186  0  1.304494  0  0  0.540436  0  1.738823  0  0  0.576438  0  1.678919  0  0  0.43479  0.514543  0  1.781104  0
+Ag  Ag13  1  0.24999743  0.55580909  0.50000096  1  0  0.650184  0  1.304495  0  0  0.540419  0  1.738847  0  0  0.576427  0  1.678931  0  0  0.434777  0.514526  0  1.781129  0
+Ag  Ag14  1  0.75000181  0.05580918  0.99999934  1  0  0.650159  0  1.304532  0  0  0.54041  0  1.738863  0  0  0.576411  0  1.678957  0  0  0.434775  0.514517  0  1.781144  0
+Ag  Ag15  1  0.75000076  0.44419154  0.50000082  1  0  0.650156  0  1.30454  0  0  0.540394  0  1.738892  0  0  0.5764  0  1.67898  0  0  0.434773  0.514501  0  1.781174  0
+H  H16  1  0.27345050  0.76748557  0.55549100  1  0  0.439818  0  0.858238  0  0  0.40911  0  0.919963  0  0  0.420297  0  0.904047  0  0  0.294717  0.401167  0  0.931227  0
+H  H17  1  0.22655044  0.76748552  0.44450907  1  0  0.439826  0  0.858227  0  0  0.409114  0  0.919959  0  0  0.420301  0  0.904043  0  0  0.294723  0.401171  0  0.931224  0
+H  H18  1  0.22654946  0.73251431  0.05549092  1  0  0.439814  0  0.85824  0  0  0.409104  0  0.919971  0  0  0.42029  0  0.904055  0  0  0.29471  0.40116  0  0.931235  0
+H  H19  1  0.27344902  0.73251403  0.94450911  1  0  0.439827  0  0.858224  0  0  0.409112  0  0.919961  0  0  0.4203  0  0.904044  0  0  0.294721  0.401169  0  0.931225  0
+H  H20  1  0.72654894  0.23251434  0.44450941  1  0  0.439838  0  0.858205  0  0  0.409128  0  0.919935  0  0  0.420315  0  0.904018  0  0  0.294717  0.401185  0  0.931199  0
+H  H21  1  0.77344899  0.23251439  0.55549134  1  0  0.439826  0  0.858226  0  0  0.409112  0  0.919963  0  0  0.420299  0  0.904046  0  0  0.294716  0.401169  0  0.931227  0
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+C  C40  1  0.69329196  0.66109555  0.10532411  1  0  0.633327  0  3.901983  0  0  0.584144  0  4.186939  0  0  0.618147  0  4.18131  0  0  0.209473  0.560953  0  4.189698  0
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+O  O140  1  0.95723758  0.37639241  0.63898120  1  0  -0.69348  0  2.163916  0  0  -0.621473  0  2.427567  0  0  -0.653556  0  2.418352  0  0  -0.361015  -0.598511  0  2.43337  0
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+O  O145  1  0.24999892  0.77290994  0.00000031  1  0  -0.874199  0  2.037543  0  0  -0.785486  0  2.271918  0  0  -0.816765  0  2.232965  0  0  -0.579918  -0.763078  0  2.298772  0
+O  O146  1  0.74999957  0.27291075  0.50000005  1  0  -0.874218  0  2.037519  0  0  -0.785506  0  2.271906  0  0  -0.816784  0  2.232951  0  0  -0.57991  -0.763099  0  2.298761  0
+O  O147  1  0.74999991  0.22708946  0.99999996  1  0  -0.874217  0  2.037512  0  0  -0.785498  0  2.271888  0  0  -0.816778  0  2.232933  0  0  -0.579912  -0.763091  0  2.298743  0

qmof_database/relaxed_structures/qmof-6614087.cif

@@ -0,0 +1,159 @@
+# generated using pymatgen
+data_CdFeH22C24Br2(N2O)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.49044635
+_cell_length_b   9.81230089
+_cell_length_c   16.93612311
+_cell_angle_alpha   77.69218521
+_cell_angle_beta   89.55541636
+_cell_angle_gamma   79.60290723
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdFeH22C24Br2(N2O)2
+_chemical_formula_sum   'Cd2 Fe2 H44 C48 Br4 N8 O4'
+_cell_volume   1195.59075398
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cd  Cd0  1  0.76169498  0.92762587  0.04970076  1  0  0.870937  0  1.94537  0  0  0.698446  0  2.394678  0  0  0.748727  0  2.356513  0  0  0.550764  0.663624  0  2.420478  0
+Cd  Cd1  1  0.23830832  0.07237617  0.95030025  1  0  0.870924  0  1.945334  0  0  0.698419  0  2.394642  0  0  0.748706  0  2.356473  0  0  0.550794  0.663601  0  2.420435  0
+Fe  Fe2  1  0.27677212  0.21365835  0.37800433  1  0  0.080888  0  3.606057  0  0  0.183485  0  4.015636  0  0  0.188421  0  4.002218  0  0  0.529717  0.187153  0  4.018439  0
+Fe  Fe3  1  0.72322014  0.78633410  0.62199551  1  0  0.081156  0  3.605869  0  0  0.183523  0  4.015593  0  0  0.188445  0  4.002178  0  0  0.529779  0.187277  0  4.01838  0
+H  H4  1  0.19871474  0.01855180  0.29169837  1  0  0.109124  0  0.965979  0  0  0.119989  0  1.030826  0  0  0.123243  0  1.029029  0  0  0.100611  0.117736  0  1.032122  0
+H  H5  1  0.80126353  0.98145439  0.70829926  1  0  0.108867  0  0.966122  0  0  0.11983  0  1.030875  0  0  0.123083  0  1.02908  0  0  0.100584  0.117578  0  1.032166  0
+H  H6  1  0.38067128  0.91755005  0.43531347  1  0  0.113227  0  0.949257  0  0  0.128548  0  1.003996  0  0  0.131189  0  1.003316  0  0  0.109167  0.126713  0  1.004497  0
+H  H7  1  0.61930574  0.08243916  0.56468445  1  0  0.113271  0  0.949362  0  0  0.12857  0  1.004081  0  0  0.13121  0  1.003402  0  0  0.109222  0.126734  0  1.004583  0
+H  H8  1  0.23463161  0.07620842  0.54002848  1  0  0.104217  0  0.957168  0  0  0.121285  0  1.01087  0  0  0.123991  0  1.009973  0  0  0.106918  0.119311  0  1.011694  0
+H  H9  1  0.76534675  0.92378078  0.45997180  1  0  0.104331  0  0.957072  0  0  0.121333  0  1.01082  0  0  0.124035  0  1.009926  0  0  0.106993  0.119358  0  1.011644  0
+H  H10  1  0.95487976  0.27554159  0.46208589  1  0  0.135222  0  0.948337  0  0  0.145004  0  1.01023  0  0  0.149294  0  1.007105  0  0  0.113361  0.141745  0  1.013008  0
+H  H11  1  0.04511281  0.72445509  0.53791521  1  0  0.135279  0  0.948328  0  0  0.145052  0  1.010228  0  0  0.149343  0  1.007098  0  0  0.113365  0.141787  0  1.013003  0
+H  H12  1  0.20174591  0.44087633  0.24439990  1  0  0.111808  0  0.973727  0  0  0.124328  0  1.032919  0  0  0.126727  0  1.033529  0  0  0.103539  0.122651  0  1.032614  0
+H  H13  1  0.79826369  0.55911622  0.75559633  1  0  0.111792  0  0.973738  0  0  0.124385  0  1.032834  0  0  0.126785  0  1.033441  0  0  0.103553  0.122707  0  1.03253  0
+H  H14  1  0.46637737  0.21705772  0.23445766  1  0  0.117154  0  0.934111  0  0  0.132788  0  0.986705  0  0  0.135826  0  0.985434  0  0  0.107621  0.130645  0  0.987661  0
+H  H15  1  0.53363032  0.78293158  0.76554547  1  0  0.117193  0  0.934208  0  0  0.132846  0  0.98675  0  0  0.135875  0  0.985491  0  0  0.107647  0.130703  0  0.987706  0
+H  H16  1  0.65764676  0.13779515  0.37722094  1  0  0.106435  0  0.955682  0  0  0.123831  0  1.006953  0  0  0.126139  0  1.006779  0  0  0.106294  0.122225  0  1.007276  0
+H  H17  1  0.34235350  0.86219730  0.62278242  1  0  0.106426  0  0.955518  0  0  0.123782  0  1.006852  0  0  0.126089  0  1.006678  0  0  0.106269  0.122178  0  1.007174  0
+H  H18  1  0.51801822  0.31677075  0.47313673  1  0  0.126712  0  0.954841  0  0  0.138201  0  1.016826  0  0  0.141872  0  1.013915  0  0  0.111513  0.135556  0  1.019099  0
+H  H19  1  0.48197753  0.68322381  0.52686462  1  0  0.126712  0  0.954873  0  0  0.138201  0  1.01685  0  0  0.141872  0  1.013937  0  0  0.111486  0.135556  0  1.019126  0
+H  H20  1  0.66587589  0.38689070  0.16744859  1  0  0.076806  0  0.924363  0  0  0.093787  0  0.985663  0  0  0.094681  0  0.984602  0  0  0.109163  0.093227  0  0.986399  0
+H  H21  1  0.33412720  0.61311775  0.83254515  1  0  0.076768  0  0.92437  0  0  0.093802  0  0.98564  0  0  0.094722  0  0.984562  0  0  0.109184  0.093245  0  0.986374  0
+H  H22  1  0.77786173  0.27373543  0.10608340  1  0  0.073912  0  0.965131  0  0  0.087222  0  1.036878  0  0  0.087493  0  1.036433  0  0  0.094125  0.086385  0  1.038347  0
+H  H23  1  0.22215019  0.72627518  0.89391064  1  0  0.07392  0  0.965101  0  0  0.087216  0  1.036874  0  0  0.087491  0  1.036436  0  0  0.094133  0.086379  0  1.038345  0
+H  H24  1  0.69094319  0.62014521  0.11503089  1  0  0.076848  0  0.94964  0  0  0.084605  0  1.017922  0  0  0.087024  0  1.01577  0  0  0.107384  0.082519  0  1.019957  0
+H  H25  1  0.30907057  0.37986324  0.88496931  1  0  0.076908  0  0.949529  0  0  0.084664  0  1.017827  0  0  0.087084  0  1.015676  0  0  0.107442  0.082582  0  1.019857  0
+H  H26  1  0.17711843  0.74591679  0.04273238  1  0  0.062824  0  1.004636  0  0  0.06579  0  1.084107  0  0  0.067968  0  1.08194  0  0  0.088555  0.062829  0  1.088206  0
+H  H27  1  0.82289790  0.25408106  0.95726792  1  0  0.062799  0  1.004712  0  0  0.065788  0  1.084128  0  0  0.067968  0  1.081957  0  0  0.088552  0.062805  0  1.088252  0
+H  H28  1  0.33911138  0.49357401  0.06406144  1  0  0.103101  0  0.941924  0  0  0.114562  0  0.999157  0  0  0.117691  0  0.998316  0  0  0.101903  0.111205  0  1.0015  0
+H  H29  1  0.66089961  0.50642384  0.93593592  1  0  0.103142  0  0.941892  0  0  0.114614  0  0.999115  0  0  0.117727  0  0.998297  0  0  0.101892  0.111254  0  1.001463  0
+H  H30  1  0.16475856  0.29824278  0.11371000  1  0  0.102912  0  0.94741  0  0  0.110269  0  1.016207  0  0  0.113151  0  1.013951  0  0  0.09742  0.108152  0  1.017842  0
+H  H31  1  0.83524345  0.70176455  0.88629096  1  0  0.102749  0  0.947126  0  0  0.110131  0  1.015939  0  0  0.113015  0  1.013683  0  0  0.097322  0.108019  0  1.017563  0
+H  H32  1  0.97365824  0.76798029  0.39540405  1  0  0.075531  0  0.92475  0  0  0.093772  0  0.984525  0  0  0.093799  0  0.984747  0  0  0.110969  0.093121  0  0.985588  0
+H  H33  1  0.02634957  0.23201967  0.60459366  1  0  0.075465  0  0.924889  0  0  0.093709  0  0.984659  0  0  0.093734  0  0.984887  0  0  0.110939  0.093056  0  0.985724  0
+H  H34  1  0.83798477  0.64876954  0.44717660  1  0  0.074413  0  0.92464  0  0  0.090781  0  0.987204  0  0  0.09045  0  0.9878  0  0  0.10906  0.091178  0  0.986651  0
+H  H35  1  0.16202673  0.35122616  0.55282397  1  0  0.0745  0  0.924618  0  0  0.090836  0  0.987206  0  0  0.090505  0  0.987801  0  0  0.10912  0.091231  0  0.986656  0
+H  H36  1  0.92886289  0.82479903  0.23193602  1  0  0.074375  0  0.953072  0  0  0.079442  0  1.027766  0  0  0.082522  0  1.024361  0  0  0.101059  0.077334  0  1.029895  0
+H  H37  1  0.07113723  0.17520509  0.76806770  1  0  0.074346  0  0.953083  0  0  0.07939  0  1.027802  0  0  0.082466  0  1.024399  0  0  0.101061  0.077285  0  1.029924  0
+H  H38  1  0.39915385  0.87060039  0.14759622  1  0  0.065486  0  1.00574  0  0  0.067444  0  1.085921  0  0  0.070052  0  1.083337  0  0  0.087517  0.065312  0  1.088172  0
+H  H39  1  0.60084468  0.12940478  0.85240738  1  0  0.065466  0  1.005698  0  0  0.067438  0  1.085891  0  0  0.070047  0  1.083305  0  0  0.087477  0.065306  0  1.08814  0
+H  H40  1  0.30459210  0.74763117  0.28219915  1  0  0.103652  0  0.945224  0  0  0.115293  0  1.001171  0  0  0.118018  0  1.001094  0  0  0.107083  0.11332  0  1.001308  0
+H  H41  1  0.69540699  0.25237719  0.71780465  1  0  0.103642  0  0.945125  0  0  0.115259  0  1.001121  0  0  0.117987  0  1.001051  0  0  0.107067  0.11333  0  1.001206  0
+H  H42  1  0.53607170  0.65817066  0.39557690  1  0  0.113077  0  0.949328  0  0  0.121206  0  1.013683  0  0  0.124433  0  1.011178  0  0  0.113794  0.11888  0  1.015462  0
+H  H43  1  0.46392836  0.34182815  0.60442628  1  0  0.113148  0  0.94924  0  0  0.121253  0  1.013637  0  0  0.124481  0  1.011131  0  0  0.113793  0.118921  0  1.015424  0
+H  H44  1  0.94819144  0.13620803  0.21429272  1  0  0.274915  0  0.935419  0  0  0.259045  0  1.001849  0  0  0.26622  0  0.99659  0  0  0.286372  0.253896  0  1.005637  0
+H  H45  1  0.05180607  0.86380143  0.78570505  1  0  0.274911  0  0.935302  0  0  0.259054  0  1.001737  0  0  0.26623  0  0.996474  0  0  0.286325  0.253904  0  1.005525  0
+H  H46  1  0.97404576  0.49949850  0.34068884  1  0  0.296154  0  0.956782  0  0  0.276504  0  1.024755  0  0  0.285088  0  1.018214  0  0  0.296972  0.270442  0  1.029467  0
+H  H47  1  0.02595487  0.50050357  0.65930686  1  0  0.296282  0  0.95662  0  0  0.27654  0  1.024738  0  0  0.28514  0  1.018185  0  0  0.296929  0.270471  0  1.029455  0
+C  C48  1  0.02879079  0.17577539  0.35538604  1  0  -0.108362  0  3.774943  0  0  -0.098452  0  4.03468  0  0  -0.107702  0  4.053909  0  0  -0.086923  -0.092983  0  4.022448  0
+C  C49  1  0.97119707  0.82422978  0.64461228  1  0  -0.108302  0  3.77491  0  0  -0.098414  0  4.034671  0  0  -0.107662  0  4.053894  0  0  -0.086883  -0.092963  0  4.022465  0
+C  C50  1  0.16770319  0.05712006  0.34677429  1  0  -0.138566  0  3.705598  0  0  -0.173085  0  3.975675  0  0  -0.174453  0  3.99138  0  0  -0.157174  -0.17307  0  3.966425  0
+C  C51  1  0.83227763  0.94287554  0.65322344  1  0  -0.138404  0  3.705598  0  0  -0.172994  0  3.975662  0  0  -0.174358  0  3.991364  0  0  -0.157309  -0.172986  0  3.966425  0
+C  C52  1  0.26529735  0.00441198  0.42263914  1  0  -0.086741  0  3.699833  0  0  -0.113457  0  3.968285  0  0  -0.115684  0  3.984608  0  0  -0.145438  -0.112815  0  3.958075  0
+C  C53  1  0.73467788  0.99558466  0.57735848  1  0  -0.086862  0  3.699711  0  0  -0.113491  0  3.968106  0  0  -0.115715  0  3.984427  0  0  -0.14548  -0.11286  0  3.957914  0
+C  C54  1  0.18762508  0.08903160  0.47795932  1  0  -0.098773  0  3.721277  0  0  -0.127758  0  3.99567  0  0  -0.130854  0  4.012267  0  0  -0.147627  -0.126075  0  3.984597  0
+C  C55  1  0.81235676  0.91095975  0.52203951  1  0  -0.098952  0  3.721373  0  0  -0.127868  0  3.995741  0  0  -0.130962  0  4.012338  0  0  -0.147751  -0.126198  0  3.984685  0
+C  C56  1  0.04193803  0.19476743  0.43713327  1  0  -0.116873  0  3.667873  0  0  -0.155609  0  3.943452  0  0  -0.156021  0  3.957697  0  0  -0.146027  -0.155882  0  3.934369  0
+C  C57  1  0.95805536  0.80523139  0.56286639  1  0  -0.116843  0  3.667742  0  0  -0.155543  0  3.943297  0  0  -0.155952  0  3.957539  0  0  -0.145924  -0.155818  0  3.934224  0
+C  C58  1  0.31777692  0.41637528  0.36980196  1  0  -0.085161  0  3.749939  0  0  -0.076405  0  4.01207  0  0  -0.085253  0  4.032394  0  0  -0.074517  -0.071428  0  3.998979  0
+C  C59  1  0.68222042  0.58361826  0.63019655  1  0  -0.085309  0  3.750188  0  0  -0.076534  0  4.01223  0  0  -0.085437  0  4.032627  0  0  -0.074595  -0.071567  0  3.999156  0
+C  C60  1  0.30370306  0.38532183  0.29089914  1  0  -0.126654  0  3.698792  0  0  -0.163831  0  3.969735  0  0  -0.166796  0  3.988341  0  0  -0.151984  -0.162353  0  3.95749  0
+C  C61  1  0.69630012  0.61466961  0.70909961  1  0  -0.126618  0  3.698874  0  0  -0.163846  0  3.969774  0  0  -0.166793  0  3.988392  0  0  -0.151966  -0.162375  0  3.957541  0
+C  C62  1  0.44374949  0.26771791  0.28577852  1  0  -0.097776  0  3.703468  0  0  -0.127561  0  3.982171  0  0  -0.130671  0  3.998527  0  0  -0.151324  -0.125895  0  3.971241  0
+C  C63  1  0.55625370  0.73227349  0.71422495  1  0  -0.097943  0  3.703711  0  0  -0.127728  0  3.982396  0  0  -0.130826  0  3.998747  0  0  -0.151415  -0.126075  0  3.971483  0
+C  C64  1  0.54399586  0.22538675  0.36148304  1  0  -0.084311  0  3.713208  0  0  -0.116544  0  3.99176  0  0  -0.119446  0  4.008516  0  0  -0.14874  -0.115424  0  3.980762  0
+C  C65  1  0.45600542  0.77460145  0.63852083  1  0  -0.084161  0  3.713128  0  0  -0.11633  0  3.991625  0  0  -0.11923  0  4.008377  0  0  -0.148627  -0.115221  0  3.980645  0
+C  C66  1  0.46846631  0.31749081  0.41297209  1  0  -0.10262  0  3.651248  0  0  -0.141951  0  3.926667  0  0  -0.142409  0  3.940595  0  0  -0.136807  -0.142136  0  3.917698  0
+C  C67  1  0.53152621  0.68250056  0.58702906  1  0  -0.102643  0  3.651372  0  0  -0.141961  0  3.926724  0  0  -0.142403  0  3.940668  0  0  -0.136803  -0.142158  0  3.917771  0
+C  C68  1  0.91330880  0.27763673  0.29083715  1  0  0.553827  0  3.858683  0  0  0.50699  0  4.144927  0  0  0.538106  0  4.141873  0  0  0.237028  0.485745  0  4.146664  0
+C  C69  1  0.08668629  0.72237165  0.70916135  1  0  0.553762  0  3.858522  0  0  0.506951  0  4.144759  0  0  0.53807  0  4.141709  0  0  0.237084  0.485711  0  4.146496  0
+C  C70  1  0.79944814  0.33412029  0.15172521  1  0  0.011107  0  3.710722  0  0  -0.058927  0  3.968726  0  0  -0.0522  0  3.978434  0  0  -0.060577  -0.063336  0  3.962765  0
+C  C71  1  0.20055496  0.66588814  0.84827089  1  0  0.011212  0  3.710739  0  0  -0.058903  0  3.968885  0  0  -0.052224  0  3.978633  0  0  -0.060572  -0.063318  0  3.962929  0
+C  C72  1  0.91314711  0.44455822  0.11912000  1  0  0.026371  0  3.72993  0  0  0.053386  0  3.967134  0  0  0.048307  0  3.990713  0  0  -0.003084  0.056224  0  3.951571  0
+C  C73  1  0.08685096  0.55545443  0.88087679  1  0  0.026307  0  3.730118  0  0  0.0534  0  3.967302  0  0  0.048328  0  3.990894  0  0  -0.003119  0.05624  0  3.951726  0
+C  C74  1  0.83468285  0.58774679  0.10427508  1  0  0.08574  0  3.689642  0  0  0.046217  0  3.938569  0  0  0.052573  0  3.957345  0  0  0.041404  0.041459  0  3.927516  0
+C  C75  1  0.16532362  0.41225313  0.89572617  1  0  0.085773  0  3.689788  0  0  0.046206  0  3.938746  0  0  0.05256  0  3.957526  0  0  0.041521  0.041424  0  3.927736  0
+C  C76  1  0.10555745  0.65816420  0.06372953  1  0  0.11621  0  3.722784  0  0  0.083916  0  3.971815  0  0  0.090496  0  3.991889  0  0  0.03247  0.079576  0  3.959263  0
+C  C77  1  0.89445862  0.34183471  0.93627063  1  0  0.116312  0  3.722314  0  0  0.084033  0  3.971327  0  0  0.090611  0  3.991394  0  0  0.032556  0.079703  0  3.958798  0
+C  C78  1  0.19497707  0.51758143  0.07620700  1  0  -0.115809  0  3.740018  0  0  -0.124234  0  3.98835  0  0  -0.13102  0  4.009849  0  0  -0.085813  -0.119094  0  3.973383  0
+C  C79  1  0.80503613  0.48242384  0.92379240  1  0  -0.115865  0  3.740099  0  0  -0.124315  0  3.988445  0  0  -0.131088  0  4.00996  0  0  -0.085786  -0.119179  0  3.973478  0
+C  C80  1  0.09773446  0.40920911  0.10383559  1  0  -0.040674  0  3.666688  0  0  -0.068326  0  3.915681  0  0  -0.065335  0  3.934126  0  0  -0.067359  -0.069563  0  3.90219  0
+C  C81  1  0.90227432  0.59078129  0.89616327  1  0  -0.040451  0  3.666869  0  0  -0.068146  0  3.915842  0  0  -0.065159  0  3.934289  0  0  -0.067253  -0.069378  0  3.902343  0
+C  C82  1  0.19919769  0.53147716  0.40048490  1  0  0.543162  0  3.87148  0  0  0.497514  0  4.16408  0  0  0.528216  0  4.161858  0  0  0.232052  0.476721  0  4.164956  0
+C  C83  1  0.80080663  0.46852066  0.59951308  1  0  0.543124  0  3.871606  0  0  0.497598  0  4.163972  0  0  0.528311  0  4.161766  0  0  0.232099  0.476795  0  4.164851  0
+C  C84  1  0.89895916  0.68403898  0.38866154  1  0  0.022597  0  3.691644  0  0  -0.044555  0  3.948566  0  0  -0.037859  0  3.959128  0  0  -0.052914  -0.048883  0  3.941363  0
+C  C85  1  0.10104598  0.31596095  0.61133794  1  0  0.022561  0  3.691836  0  0  -0.044601  0  3.94876  0  0  -0.037907  0  3.959324  0  0  -0.052953  -0.048937  0  3.941554  0
+C  C86  1  0.75117619  0.73833378  0.32379779  1  0  0.026376  0  3.72176  0  0  0.054856  0  3.957779  0  0  0.049701  0  3.98129  0  0  -0.000185  0.057934  0  3.9419  0
+C  C87  1  0.24882444  0.26166823  0.67620441  1  0  0.026346  0  3.721882  0  0  0.054882  0  3.957815  0  0  0.049727  0  3.981327  0  0  -0.000188  0.057954  0  3.941936  0
+C  C88  1  0.79117080  0.80724211  0.24637328  1  0  0.085147  0  3.675944  0  0  0.046531  0  3.925135  0  0  0.05393  0  3.942011  0  0  0.041731  0.042026  0  3.913149  0
+C  C89  1  0.20882906  0.19276309  0.75362795  1  0  0.085135  0  3.676035  0  0  0.046496  0  3.925262  0  0  0.053907  0  3.94212  0  0  0.041673  0.041992  0  3.913274  0
+C  C90  1  0.49580006  0.83213459  0.19873208  1  0  0.107259  0  3.727141  0  0  0.076406  0  3.976826  0  0  0.082787  0  3.996108  0  0  0.031972  0.072366  0  3.963764  0
+C  C91  1  0.50419611  0.16787482  0.80127160  1  0  0.10714  0  3.727086  0  0  0.07625  0  3.976789  0  0  0.08263  0  3.996076  0  0  0.031935  0.072206  0  3.963739  0
+C  C92  1  0.44406406  0.76422770  0.27382600  1  0  -0.101522  0  3.724946  0  0  -0.108435  0  3.968853  0  0  -0.115444  0  3.991269  0  0  -0.08081  -0.103859  0  3.953396  0
+C  C93  1  0.55593396  0.23577959  0.72617793  1  0  -0.101393  0  3.724805  0  0  -0.10828  0  3.96873  0  0  -0.115299  0  3.991157  0  0  -0.080724  -0.103742  0  3.953258  0
+C  C94  1  0.57346392  0.71567808  0.33710200  1  0  -0.036168  0  3.656053  0  0  -0.063271  0  3.897445  0  0  -0.060086  0  3.915585  0  0  -0.057211  -0.064874  0  3.884621  0
+C  C95  1  0.42653538  0.28432391  0.66290257  1  0  -0.036298  0  3.656115  0  0  -0.063396  0  3.897462  0  0  -0.060215  0  3.915614  0  0  -0.057254  -0.064997  0  3.884646  0
+Br  Br96  1  0.06438312  0.01695695  0.10297533  1  0  -0.528419  0  1.073135  0  0  -0.464888  0  1.384202  0  0  -0.483811  0  1.360276  0  0  -0.234099  -0.449962  0  1.401771  0
+Br  Br97  1  0.93561674  0.98304828  0.89702235  1  0  -0.528428  0  1.073118  0  0  -0.464906  0  1.3842  0  0  -0.483831  0  1.360273  0  0  -0.234104  -0.449982  0  1.401767  0
+Br  Br98  1  0.50949466  0.17519412  0.02740616  1  0  -0.523907  0  1.023115  0  0  -0.459208  0  1.323542  0  0  -0.479302  0  1.301714  0  0  -0.250802  -0.443069  0  1.339403  0
+Br  Br99  1  0.49051608  0.82480470  0.97260171  1  0  -0.523907  0  1.023182  0  0  -0.459175  0  1.323565  0  0  -0.479267  0  1.301738  0  0  -0.250764  -0.44304  0  1.339433  0
+N  N100  1  0.88432488  0.23282645  0.22250980  1  0  -0.422836  0  3.320979  0  0  -0.361858  0  3.565384  0  0  -0.384289  0  3.574492  0  0  -0.426849  -0.34681  0  3.559215  0
+N  N101  1  0.11567364  0.76717877  0.77748789  1  0  -0.422887  0  3.320925  0  0  -0.361952  0  3.565393  0  0  -0.384381  0  3.574515  0  0  -0.426884  -0.346905  0  3.559224  0
+N  N102  1  0.92739067  0.69220916  0.07662473  1  0  -0.323805  0  3.314478  0  0  -0.24148  0  3.571496  0  0  -0.262898  0  3.59596  0  0  -0.336843  -0.227035  0  3.554696  0
+N  N103  1  0.07263002  0.30779827  0.92337321  1  0  -0.3239  0  3.314607  0  0  -0.24157  0  3.571657  0  0  -0.262989  0  3.596127  0  0  -0.337043  -0.227123  0  3.554852  0
+N  N104  1  0.02848506  0.56945060  0.36729628  1  0  -0.449022  0  3.29908  0  0  -0.391439  0  3.55094  0  0  -0.414149  0  3.558515  0  0  -0.427498  -0.375269  0  3.545049  0
+N  N105  1  0.97151608  0.43054934  0.63270026  1  0  -0.448922  0  3.299155  0  0  -0.391325  0  3.550934  0  0  -0.41405  0  3.558515  0  0  -0.427382  -0.375126  0  3.545017  0
+N  N106  1  0.66724313  0.85284703  0.18521510  1  0  -0.326449  0  3.302471  0  0  -0.247416  0  3.562419  0  0  -0.268059  0  3.584972  0  0  -0.33558  -0.233386  0  3.54635  0
+N  N107  1  0.33275273  0.14715815  0.81478674  1  0  -0.326288  0  3.302412  0  0  -0.24722  0  3.562328  0  0  -0.267863  0  3.584882  0  0  -0.335495  -0.233189  0  3.546254  0
+O  O108  1  0.25644089  0.59182304  0.45049529  1  0  -0.563045  0  1.86871  0  0  -0.516565  0  2.080641  0  0  -0.537267  0  2.073644  0  0  -0.3076  -0.502219  0  2.085195  0
+O  O109  1  0.74355772  0.40816519  0.54950386  1  0  -0.563125  0  1.86853  0  0  -0.516685  0  2.080384  0  0  -0.537377  0  2.073373  0  0  -0.307675  -0.502338  0  2.084944  0
+O  O110  1  0.84545477  0.40096698  0.29725011  1  0  -0.550047  0  1.945656  0  0  -0.496207  0  2.158254  0  0  -0.517142  0  2.153646  0  0  -0.293774  -0.481786  0  2.161079  0
+O  O111  1  0.15454052  0.59903504  0.70274856  1  0  -0.550155  0  1.9454  0  0  -0.496252  0  2.157973  0  0  -0.517177  0  2.153338  0  0  -0.293825  -0.481822  0  2.160779  0

qmof_database/relaxed_structures/qmof-66ff3d3.cif

@@ -0,0 +1,183 @@
+# generated using pymatgen
+data_MgH7C11SN2O3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.77225469
+_cell_length_b   36.79902945
+_cell_length_c   36.78540180
+_cell_angle_alpha   119.64180006
+_cell_angle_beta   93.50517981
+_cell_angle_gamma   93.53784766
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MgH7C11SN2O3
+_chemical_formula_sum   'Mg6 H42 C66 S6 N12 O18'
+_cell_volume   7907.98305273
+_cell_formula_units_Z   6
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Mg  Mg0  1  0.32898706  0.69022885  0.32491634  1  1.683101  0  0.901869  1.404811  0  1.334703  0
+Mg  Mg1  1  0.63872275  0.63462544  0.30979067  1  1.682336  0  0.902333  1.405828  0  1.33243  0
+Mg  Mg2  1  0.00393051  0.67518484  0.36544804  1  1.682353  0  0.902492  1.405637  0  1.33338  0
+Mg  Mg3  1  0.32096117  0.30892248  0.67389105  1  1.682915  0  0.90748  1.409016  0  1.333123  0
+Mg  Mg4  1  0.01214066  0.36498516  0.69105170  1  1.683282  0  0.907516  1.40817  0  1.334133  0
+Mg  Mg5  1  0.64708489  0.32604600  0.63496335  1  1.68261  0  0.907242  1.408505  0  1.333792  0
+H  H6  1  0.72150948  0.50274014  0.09197694  1  0.435183  0  0.318606  0.268693  0  0.939761  0
+H  H7  1  0.21835518  0.58924957  0.49724739  1  0.430027  0  0.318692  0.268449  0  0.939728  0
+H  H8  1  0.62989493  0.90802406  0.41082520  1  0.454235  0  0.318632  0.268501  0  0.940724  0
+H  H9  1  0.40600036  0.48951998  0.00300197  1  0.119381  0  0.096297  0.130772  0  1.044612  0
+H  H10  1  0.91587892  0.51348466  0.51046758  1  0.144538  0  0.09604  0.130372  0  1.045248  0
+H  H11  1  0.40282759  0.99698306  0.48654778  1  0.117016  0  0.096208  0.130286  0  1.044685  0
+H  H12  1  0.51085431  0.41997469  0.89383848  1  0.435194  0  0.31109  0.254688  0  0.974479  0
+H  H13  1  0.09115708  0.47399811  0.58007783  1  0.433489  0  0.311852  0.256031  0  0.97461  0
+H  H14  1  0.61682677  0.10612620  0.52605215  1  0.455786  0  0.311162  0.253684  0  0.974275  0
+H  H15  1  0.06727016  0.44219630  0.86817728  1  0.445914  0  0.314114  0.273523  0  0.945665  0
+H  H16  1  0.62517719  0.42608526  0.55793507  1  0.458778  0  0.313891  0.272679  0  0.945779  0
+H  H17  1  0.19848882  0.13175171  0.57380392  1  0.457277  0  0.31363  0.272991  0  0.945601  0
+H  H18  1  0.06892713  0.38874962  0.79603611  1  0.08027  0  0.108951  0.135431  0  1.003259  0
+H  H19  1  0.68032554  0.40737705  0.61138291  1  0.06778  0  0.108977  0.135714  0  1.002407  0
+H  H20  1  0.27237420  0.20398047  0.59271093  1  0.084904  0  0.108844  0.135358  0  1.003139  0
+H  H21  1  0.78651969  0.43403709  0.80984171  1  0.097363  0  0.104582  0.106527  0  1.004478  0
+H  H22  1  0.35244619  0.37576779  0.56585225  1  0.100952  0  0.104596  0.106585  0  1.004428  0
+H  H23  1  0.97600355  0.19011886  0.62430475  1  0.098951  0  0.104719  0.106168  0  1.003846  0
+H  H24  1  0.60943750  0.46245415  0.87399620  1  0.102149  0  0.108434  0.123787  0  1.005944  0
+H  H25  1  0.14690404  0.41162758  0.53761192  1  0.090161  0  0.108268  0.123788  0  1.006455  0
+H  H26  1  0.73441356  0.12603382  0.58847666  1  0.091147  0  0.108314  0.123662  0  1.006036  0
+H  H27  1  0.69414755  0.38395181  0.91546618  1  0.036371  0  0.098907  0.102832  0  1.004315  0
+H  H28  1  0.31027805  0.53168534  0.61606166  1  0.062173  0  0.098577  0.102579  0  1.004304  0
+H  H29  1  0.77854489  0.08440212  0.46835510  1  0.042227  0  0.098613  0.102294  0  1.00486  0
+H  H30  1  0.88298056  0.38313549  0.97509686  1  0.072402  0  0.106458  0.105428  0  0.978934  0
+H  H31  1  0.50012605  0.59205919  0.61678543  1  0.102274  0  0.106216  0.105097  0  0.978882  0
+H  H32  1  0.90816077  0.02478002  0.40795473  1  0.059577  0  0.106228  0.105357  0  0.979369  0
+H  H33  1  0.82463829  0.43372060  0.04872201  1  0.05739  0  0.099365  0.112191  0  1.004702  0
+H  H34  1  0.39090577  0.61498400  0.56616277  1  0.082649  0  0.099227  0.112029  0  1.004287  0
+H  H35  1  0.77628473  0.95117401  0.38502122  1  0.04068  0  0.099236  0.1119  0  1.004106  0
+H  H36  1  0.60317084  0.55310314  0.14011320  1  0.433572  0  0.323681  0.268877  0  0.928676  0
+H  H37  1  0.04954752  0.58707787  0.44691135  1  0.430903  0  0.324012  0.269349  0  0.927603  0
+H  H38  1  0.46305640  0.85982223  0.41286045  1  0.427986  0  0.323901  0.268402  0  0.928664  0
+H  H39  1  0.58759445  0.60271291  0.20506793  1  0.069812  0  0.107329  0.131284  0  1.009802  0
+H  H40  1  0.98447939  0.60246551  0.39738903  1  0.084522  0  0.107272  0.1312  0  1.008998  0
+H  H41  1  0.38253056  0.79491915  0.39760689  1  0.098166  0  0.1072  0.131309  0  1.009329  0
+H  H42  1  0.88113429  0.55299206  0.19559611  1  0.079976  0  0.100084  0.10086  0  1.009972  0
+H  H43  1  0.32759351  0.64254573  0.44703822  1  0.086717  0  0.099809  0.100225  0  1.010592  0
+H  H44  1  0.68543307  0.80443534  0.35750025  1  0.098209  0  0.100081  0.101031  0  1.00987  0
+H  H45  1  0.06906320  0.51626812  0.13286232  1  0.097391  0  0.078757  0.092288  0  1.113902  0
+H  H46  1  0.55217031  0.61655865  0.48376538  1  0.118468  0  0.078809  0.09239  0  1.113906  0
+H  H47  1  0.93636203  0.86708632  0.38335229  1  0.083523  0  0.078964  0.092334  0  1.11343  0
+C  C48  1  0.41954244  0.50718563  0.09035283  1  0.69855  0  0.226074  0.375927  0  4.123667  0
+C  C49  1  0.91192398  0.58316899  0.49280580  1  0.707883  0  0.226167  0.374688  0  4.126423  0
+C  C50  1  0.32931670  0.90957105  0.41677685  1  0.715272  0  0.225819  0.374025  0  4.126296  0
+C  C51  1  0.61157784  0.46440976  0.03009487  1  0.343483  0  0.088431  0.248679  0  4.048676  0
+C  C52  1  0.14688978  0.56567838  0.53553848  1  0.382829  0  0.08872  0.248959  0  4.047253  0
+C  C53  1  0.58169883  0.96984720  0.43434817  1  0.3271  0  0.088948  0.248084  0  4.048536  0
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+C  C113  1  0.72928595  0.73049426  0.34810415  1  1.473937  0  0.230989  0.672312  0  4.138224  0
+S  S114  1  0.19616895  0.48586993  0.06434044  1  -0.03476  0  -0.189581  -0.394802  0  2.170487  0
+S  S115  1  0.70987334  0.57845605  0.51412392  1  -0.03312  0  -0.189792  -0.394601  0  2.171011  0
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+S  S117  1  0.09209531  0.46631755  0.94812590  1  -0.059292  0  -0.210366  -0.410125  0  2.069811  0
+S  S118  1  0.62562571  0.48185920  0.53383057  1  -0.041786  0  -0.210752  -0.410859  0  2.069261  0
+S  S119  1  0.14386109  0.05180377  0.51807565  1  -0.042293  0  -0.210463  -0.410202  0  2.07017  0
+N  N120  1  0.59355498  0.49466039  0.07241014  1  -1.215301  0  -0.399787  -0.35704  0  3.579402  0
+N  N121  1  0.09847394  0.57773575  0.50530014  1  -1.203772  0  -0.399708  -0.355792  0  3.579946  0
+N  N122  1  0.52136130  0.92754347  0.42230064  1  -1.232522  0  -0.39975  -0.355733  0  3.579322  0
+N  N123  1  0.44031971  0.43571112  0.92017846  1  -1.24723  0  -0.393312  -0.321755  0  3.598244  0
+N  N124  1  0.00473788  0.48454091  0.56432015  1  -1.249216  0  -0.393995  -0.324031  0  3.600647  0
+N  N125  1  0.52012501  0.07977064  0.51546863  1  -1.28028  0  -0.393505  -0.320062  0  3.597536  0
+N  N126  1  0.21510886  0.44134752  0.87385295  1  -1.201666  0  -0.405774  -0.364036  0  3.587415  0
+N  N127  1  0.77389132  0.43262241  0.55879655  1  -1.20932  0  -0.405448  -0.362655  0  3.587191  0
+N  N128  1  0.34076360  0.12611959  0.56733100  1  -1.210261  0  -0.405052  -0.362903  0  3.585015  0
+N  N129  1  0.46007314  0.53939739  0.13170510  1  -1.23476  0  -0.391511  -0.335928  0  3.57406  0
+N  N130  1  0.92021508  0.59236196  0.46064182  1  -1.225222  0  -0.392264  -0.336311  0  3.573301  0
+N  N131  1  0.32839693  0.86822313  0.40757885  1  -1.225679  0  -0.391815  -0.334346  0  3.573404  0
+O  O132  1  0.81886037  0.60248129  0.26547405  1  -1.241268  0  -0.360829  -0.648822  0  2.160026  0
+O  O133  1  0.21616346  0.66300566  0.39755425  1  -1.242756  0  -0.360791  -0.64864  0  2.160808  0
+O  O134  1  0.55337907  0.73453181  0.33708055  1  -1.233369  0  -0.361109  -0.6492  0  2.160043  0
+O  O135  1  0.07330381  0.65038932  0.30468399  1  -1.311667  0  -0.406379  -0.776478  0  2.407872  0
+O  O136  1  0.42308897  0.65431348  0.34969627  1  -1.305083  0  -0.407041  -0.776629  0  2.408468  0
+O  O137  1  0.76866229  0.69535477  0.34576311  1  -1.301955  0  -0.406592  -0.77638  0  2.408251  0
+O  O138  1  0.43172043  0.64379618  0.27327910  1  -1.308694  0  -0.448529  -0.773267  0  2.288931  0
+O  O139  1  0.78780583  0.62951461  0.35630195  1  -1.295716  0  -0.448579  -0.773103  0  2.289439  0
+O  O140  1  0.15831687  0.72676062  0.37059052  1  -1.303654  0  -0.448521  -0.773155  0  2.289223  0
+O  O141  1  0.83349301  0.39551823  0.73621209  1  -1.244699  0  -0.361376  -0.648589  0  2.150494  0
+O  O142  1  0.43782603  0.34063672  0.60441815  1  -1.243195  0  -0.361424  -0.649263  0  2.150359  0
+O  O143  1  0.09682082  0.26384522  0.65940909  1  -1.235484  0  -0.361405  -0.648992  0  2.149114  0
+O  O144  1  0.57177507  0.35115014  0.69480710  1  -1.30636  0  -0.404346  -0.771764  0  2.414385  0
+O  O145  1  0.22053547  0.34368063  0.64881101  1  -1.294648  0  -0.404437  -0.772776  0  2.415049  0
+O  O146  1  0.87666661  0.30515187  0.65629143  1  -1.296485  0  -0.404263  -0.77211  0  2.414306  0
+O  O147  1  0.22066922  0.35538714  0.72614089  1  -1.317258  0  -0.44863  -0.775795  0  2.311228  0
+O  O148  1  0.86539340  0.37077630  0.64460222  1  -1.315966  0  -0.449129  -0.776413  0  2.310153  0
+O  O149  1  0.49420061  0.27379793  0.62916980  1  -1.310456  0  -0.449062  -0.777089  0  2.309611  0

qmof_database/relaxed_structures/qmof-694ec8a.cif

@@ -0,0 +1,86 @@
+# generated using pymatgen
+data_NiH8C12(SN2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.44443445
+_cell_length_b   8.44639836
+_cell_length_c   10.41447721
+_cell_angle_alpha   72.15820583
+_cell_angle_beta   72.12180232
+_cell_angle_gamma   69.88146875
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   NiH8C12(SN2)2
+_chemical_formula_sum   'Ni2 H16 C24 S4 N8'
+_cell_volume   646.83430290
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Ni  Ni0  1  0.62965780  0.37014200  0.25006649  1  0  0.684971  0.522999  0  3.19562  0
+Ni  Ni1  1  0.37017777  0.62994057  0.74994130  1  0  0.685111  0.522427  0  3.197458  0
+H  H2  1  0.80912278  0.49089524  0.39778602  1  0  0.120073  0.094798  0  1.039756  0
+H  H3  1  0.50901100  0.19072773  0.10232189  1  0  0.120272  0.095251  0  1.0394  0
+H  H4  1  0.19037386  0.50874756  0.60279136  1  0  0.120306  0.095263  0  1.039525  0
+H  H5  1  0.49128138  0.80953376  0.89733643  1  0  0.120263  0.095132  0  1.039529  0
+H  H6  1  0.09382076  0.36510780  0.46669815  1  0  0.106469  0.110875  0  1.015371  0
+H  H7  1  0.63496050  0.90610966  0.03322202  1  0  0.106433  0.110756  0  1.015537  0
+H  H8  1  0.90501913  0.63390235  0.53491370  1  0  0.106959  0.111005  0  1.015196  0
+H  H9  1  0.36607859  0.09486892  0.96529408  1  0  0.106977  0.11079  0  1.01531  0
+H  H10  1  0.28455936  0.08023781  0.41341074  1  0  0.090651  0.098098  0  1.065769  0
+H  H11  1  0.91992269  0.71548051  0.08633822  1  0  0.090474  0.097904  0  1.066159  0
+H  H12  1  0.71412096  0.91846067  0.58873293  1  0  0.09152  0.097834  0  1.065536  0
+H  H13  1  0.08162860  0.28587591  0.91139011  1  0  0.091434  0.097841  0  1.065638  0
+H  H14  1  0.18322273  0.93185625  0.29490454  1  0  0.113446  0.125412  0  0.989026  0
+H  H15  1  0.06816924  0.81681278  0.20495589  1  0  0.113454  0.125408  0  0.989556  0
+H  H16  1  0.81600586  0.06726648  0.70655547  1  0  0.1142  0.125586  0  0.989294  0
+H  H17  1  0.93280764  0.18409724  0.79354730  1  0  0.114227  0.125768  0  0.989232  0
+C  C18  1  0.45165401  0.32560568  0.62841413  1  0  0.146265  0.246148  0  4.324001  0
+C  C19  1  0.67445475  0.54835889  0.87152718  1  0  0.14574  0.245303  0  4.323744  0
+C  C20  1  0.54864362  0.67460723  0.37131093  1  0  0.146152  0.246318  0  4.323927  0
+C  C21  1  0.32528457  0.45119636  0.12873630  1  0  0.145901  0.246191  0  4.324792  0
+C  C22  1  0.89455619  0.36758842  0.37687466  1  0  0.053985  0.096867  0  3.885547  0
+C  C23  1  0.63238600  0.10535422  0.12311744  1  0  0.053567  0.096067  0  3.886312  0
+C  C24  1  0.10496790  0.63198041  0.62374343  1  0  0.05345  0.096155  0  3.886361  0
+C  C25  1  0.36806491  0.89500708  0.87634750  1  0  0.053715  0.096634  0  3.886063  0
+C  C26  1  0.05245141  0.29640473  0.41558091  1  0  -0.07845  -0.117158  0  3.963329  0
+C  C27  1  0.70363420  0.94751228  0.08434259  1  0  -0.078318  -0.11673  0  3.963471  0
+C  C28  1  0.94674289  0.70284819  0.58562101  1  0  -0.07828  -0.117167  0  3.962882  0
+C  C29  1  0.29720061  0.05323360  0.91448636  1  0  -0.078296  -0.117052  0  3.963086  0
+C  C30  1  0.15928013  0.13882338  0.38564741  1  0  -0.066978  -0.018947  0  3.957332  0
+C  C31  1  0.86126720  0.84069526  0.11420204  1  0  -0.066907  -0.018933  0  3.957581  0
+C  C32  1  0.83974929  0.86023291  0.61590034  1  0  -0.068296  -0.018577  0  3.958701  0
+C  C33  1  0.13987416  0.16027461  0.88415943  1  0  -0.068552  -0.018819  0  3.958692  0
+C  C34  1  0.10310278  0.05590031  0.31889566  1  0  -0.073567  -0.143293  0  3.929041  0
+C  C35  1  0.94411406  0.89686761  0.18101249  1  0  -0.073518  -0.143465  0  3.92954  0
+C  C36  1  0.89619408  0.94345244  0.68218215  1  0  -0.074119  -0.143421  0  3.931291  0
+C  C37  1  0.05662559  0.10391104  0.81783466  1  0  -0.07371  -0.143421  0  3.9304  0
+C  C38  1  0.94243522  0.13203880  0.28386798  1  0  0.118645  0.154027  0  3.988752  0
+C  C39  1  0.86794939  0.05756777  0.21606400  1  0  0.11857  0.154074  0  3.988494  0
+C  C40  1  0.05736515  0.86782085  0.71640903  1  0  0.118211  0.152991  0  3.987706  0
+C  C41  1  0.13227912  0.94274969  0.78358401  1  0  0.118592  0.154014  0  3.986836  0
+S  S42  1  0.46233276  0.18916399  0.54450051  1  0  -0.134729  -0.29517  0  2.474366  0
+S  S43  1  0.81078807  0.53760820  0.95554345  1  0  -0.13468  -0.294962  0  2.474485  0
+S  S44  1  0.53832234  0.81117395  0.45496349  1  0  -0.135021  -0.295993  0  2.473657  0
+S  S45  1  0.18885885  0.46167908  0.04489925  1  0  -0.135032  -0.296022  0  2.474111  0
+N  N46  1  0.43584778  0.42746896  0.69178124  1  0  -0.416065  -0.419858  0  3.496046  0
+N  N47  1  0.57255550  0.56427546  0.80815491  1  0  -0.415764  -0.419266  0  3.4959  0
+N  N48  1  0.56395965  0.57269108  0.30813799  1  0  -0.41606  -0.419801  0  3.494628  0
+N  N49  1  0.42714011  0.43578446  0.19195834  1  0  -0.415775  -0.41967  0  3.495314  0
+N  N50  1  0.83934982  0.28788773  0.31172998  1  0  -0.321901  -0.192525  0  3.626112  0
+N  N51  1  0.71207826  0.16055946  0.18826797  1  0  -0.321957  -0.192407  0  3.627412  0
+N  N52  1  0.16045168  0.71197687  0.68846558  1  0  -0.32188  -0.19224  0  3.626599  0
+N  N53  1  0.28811249  0.83961987  0.81153142  1  0  -0.322178  -0.193044  0  3.626511  0

qmof_database/relaxed_structures/qmof-6d020d0.cif

@@ -0,0 +1,233 @@
+# generated using pymatgen
+data_GdH19C21NO8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   12.18546123
+_cell_length_b   12.19666267
+_cell_length_c   18.23332412
+_cell_angle_alpha   102.78262178
+_cell_angle_beta   107.18714749
+_cell_angle_gamma   103.07911217
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   GdH19C21NO8
+_chemical_formula_sum   'Gd4 H76 C84 N4 O32'
+_cell_volume   2397.78650471
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Gd  Gd0  1  0.32787659  0.90084554  0.98739281  1  2.168564  0  1.460658  1.992405  0  2.209539  0
+Gd  Gd1  1  0.41356265  0.34063897  0.51261520  1  2.166683  0  1.461086  1.994243  0  2.206845  0
+Gd  Gd2  1  0.67212288  0.09914952  0.01260640  1  2.168536  0  1.460696  1.992526  0  2.209458  0
+Gd  Gd3  1  0.58643235  0.65936260  0.48738304  1  2.166734  0  1.461087  1.994268  0  2.206884  0
+H  H4  1  0.37788843  0.70900097  0.88162428  1  0.630632  0  0.338141  0.426931  0  0.852305  0
+H  H5  1  0.32693512  0.49578868  0.61834419  1  0.635648  0  0.338216  0.426078  0  0.853743  0
+H  H6  1  0.62211552  0.29099541  0.11837855  1  0.630713  0  0.338157  0.427026  0  0.852187  0
+H  H7  1  0.67305760  0.50421354  0.38165354  1  0.635736  0  0.338207  0.426086  0  0.853759  0
+H  H8  1  0.48106866  0.82657640  0.88973213  1  0.666008  0  0.303232  0.405373  0  0.930793  0
+H  H9  1  0.43641041  0.59097030  0.61025722  1  0.66282  0  0.303054  0.405052  0  0.93108  0
+H  H10  1  0.51893122  0.17341468  0.11026484  1  0.66602  0  0.303278  0.40545  0  0.930656  0
+H  H11  1  0.56358459  0.40903128  0.38974102  1  0.662791  0  0.303035  0.405048  0  0.931097  0
+H  H12  1  0.99105410  0.70326515  0.05154650  1  0.108486  0  0.10467  0.106728  0  1.015517  0
+H  H13  1  0.15163848  0.93944585  0.44817287  1  0.087381  0  0.104894  0.106623  0  1.016931  0
+H  H14  1  0.00895728  0.29672013  0.94845049  1  0.108272  0  0.104652  0.106698  0  1.015699  0
+H  H15  1  0.84835876  0.06056503  0.55183293  1  0.086933  0  0.10492  0.106654  0  1.016932  0
+H  H16  1  0.16218374  0.47528583  0.94702693  1  0.08784  0  0.105832  0.109285  0  1.00511  0
+H  H17  1  0.02849799  0.21494962  0.55312918  1  0.084164  0  0.105097  0.108793  0  1.005691  0
+H  H18  1  0.83782947  0.52469993  0.05297369  1  0.088295  0  0.105809  0.109324  0  1.004964  0
+H  H19  1  0.97149846  0.78506377  0.44687939  1  0.084664  0  0.105101  0.108784  0  1.00569  0
+H  H20  1  0.91865705  0.98081967  0.79336343  1  0.054707  0  0.11027  0.122538  0  0.989721  0
+H  H21  1  0.68749772  0.12541579  0.70650265  1  0.051639  0  0.1099  0.122374  0  0.989748  0
+H  H22  1  0.08134641  0.01918210  0.20663621  1  0.054674  0  0.110258  0.122509  0  0.989703  0
+H  H23  1  0.31249060  0.87460219  0.29348879  1  0.051842  0  0.109995  0.122487  0  0.989632  0
+H  H24  1  0.83678250  0.84832223  0.70938733  1  0.095706  0  0.11318  0.141747  0  0.991731  0
+H  H25  1  0.63903104  0.12760418  0.79056600  1  0.095762  0  0.113339  0.141169  0  0.991519  0
+H  H26  1  0.16321613  0.15167651  0.29061012  1  0.095716  0  0.11319  0.141705  0  0.991739  0
+H  H27  1  0.36096687  0.87240632  0.20942890  1  0.09575  0  0.113335  0.141167  0  0.991394  0
+H  H28  1  0.92653804  0.97409387  0.69595858  1  0.058345  0  0.102169  0.117534  0  1.006571  0
+H  H29  1  0.77830552  0.23059562  0.80386384  1  0.103704  0  0.101917  0.117388  0  1.00501  0
+H  H30  1  0.07346856  0.02590689  0.30404066  1  0.058463  0  0.102163  0.117536  0  1.006499  0
+H  H31  1  0.22168585  0.76941590  0.19612803  1  0.103465  0  0.101879  0.117352  0  1.005074  0
+H  H32  1  0.11924109  0.77382664  0.71883398  1  0.073375  0  0.11158  0.133188  0  0.996143  0
+H  H33  1  0.55484988  0.40019799  0.78122616  1  0.105388  0  0.112121  0.134413  0  0.995481  0
+H  H34  1  0.88075650  0.22617006  0.28116599  1  0.073413  0  0.11159  0.133187  0  0.996149  0
+H  H35  1  0.44513840  0.59981123  0.21878131  1  0.105447  0  0.112116  0.134415  0  0.995371  0
+H  H36  1  0.06772265  0.85821786  0.65479634  1  0.0551  0  0.100652  0.113687  0  1.003483  0
+H  H37  1  0.70338113  0.41270888  0.84519628  1  0.035335  0  0.100292  0.11328  0  1.002798  0
+H  H38  1  0.93227738  0.14178107  0.34520074  1  0.055328  0  0.100659  0.113665  0  1.003525  0
+H  H39  1  0.29660939  0.58730039  0.15480900  1  0.035557  0  0.100331  0.113276  0  1.002848  0
+H  H40  1  0.96114192  0.73244690  0.65687684  1  0.115865  0  0.107498  0.137368  0  1.013762  0
+H  H41  1  0.57554328  0.30402960  0.84311022  1  0.110007  0  0.107979  0.138791  0  1.013498  0
+H  H42  1  0.03885777  0.26754985  0.34312348  1  0.115916  0  0.10746  0.137311  0  1.013735  0
+H  H43  1  0.42444820  0.69597625  0.15689337  1  0.110066  0  0.10799  0.138787  0  1.01349  0
+H  H44  1  0.07076899  0.96308819  0.88013521  1  0.134073  0  0.129386  0.058631  0  1.015891  0
+H  H45  1  0.58315908  0.19102547  0.61979312  1  0.132856  0  0.129683  0.058268  0  1.015815  0
+H  H46  1  0.92923400  0.03690711  0.11986399  1  0.133946  0  0.129382  0.058611  0  1.016036  0
+H  H47  1  0.41682750  0.80898660  0.38020551  1  0.13254  0  0.129637  0.058167  0  1.015829  0
+H  H48  1  0.56261682  0.22592200  0.28849328  1  0.075698  0  0.099992  0.096134  0  1.037174  0
+H  H49  1  0.43712003  0.27319584  0.21162529  1  0.055087  0  0.099849  0.094995  0  1.037517  0
+H  H50  1  0.43739363  0.77408213  0.71151161  1  0.076035  0  0.100001  0.096158  0  1.037203  0
+H  H51  1  0.56288076  0.72680201  0.78837613  1  0.055101  0  0.099872  0.094998  0  1.037536  0
+H  H52  1  0.64239974  0.09756528  0.20724296  1  0.108238  0  0.109237  0.115477  0  1.033306  0
+H  H53  1  0.39036283  0.43460463  0.29275641  1  0.09172  0  0.109107  0.115414  0  1.03367  0
+H  H54  1  0.35760734  0.90243839  0.79276032  1  0.108245  0  0.109269  0.115563  0  1.033259  0
+H  H55  1  0.60963870  0.56539616  0.70724396  1  0.091734  0  0.109121  0.115428  0  1.033652  0
+H  H56  1  0.66683451  0.89048955  0.37150663  1  0.071448  0  0.106564  0.107135  0  1.023438  0
+H  H57  1  0.01901565  0.29599713  0.12837534  1  0.093459  0  0.105851  0.105986  0  1.024816  0
+H  H58  1  0.33316258  0.10950448  0.62848840  1  0.071649  0  0.106554  0.107131  0  1.023446  0
+H  H59  1  0.98098687  0.70399621  0.87162873  1  0.092959  0  0.105845  0.10592  0  1.024848  0
+H  H60  1  0.59511221  0.02539050  0.45593483  1  0.108017  0  0.110603  0.119886  0  0.992864  0
+H  H61  1  0.06913493  0.13949364  0.04400469  1  0.125431  0  0.110104  0.118683  0  0.993796  0
+H  H62  1  0.40488734  0.97460196  0.54406180  1  0.107888  0  0.110618  0.119944  0  0.99279  0
+H  H63  1  0.93086887  0.86050319  0.95599888  1  0.125367  0  0.1101  0.118714  0  0.993736  0
+H  H64  1  0.68378250  0.77661516  0.04218188  1  0.045118  0  0.107254  0.108414  0  0.997416  0
+H  H65  1  0.23339368  0.64085809  0.45771327  1  0.050424  0  0.107638  0.1082  0  0.996813  0
+H  H66  1  0.31621347  0.22338299  0.95781468  1  0.045196  0  0.107272  0.108416  0  0.997425  0
+H  H67  1  0.76661189  0.35914396  0.54228582  1  0.050435  0  0.107588  0.108166  0  0.996817  0
+H  H68  1  0.85795149  0.72089961  0.11639657  1  0.069201  0  0.098936  0.094561  0  1.031324  0
+H  H69  1  0.10337685  0.74063167  0.38347396  1  0.032706  0  0.099153  0.095073  0  1.031978  0
+H  H70  1  0.14204630  0.27910257  0.88360003  1  0.069208  0  0.098948  0.09461  0  1.031214  0
+H  H71  1  0.89663057  0.25937394  0.61652698  1  0.032512  0  0.099189  0.095092  0  1.031997  0
+H  H72  1  0.93526240  0.78449548  0.26793139  1  0.059307  0  0.097411  0.088973  0  1.034556  0
+H  H73  1  0.01625569  0.66700067  0.23192363  1  0.039998  0  0.097727  0.08956  0  1.034199  0
+H  H74  1  0.06473736  0.21549915  0.73206455  1  0.059343  0  0.097408  0.088983  0  1.034529  0
+H  H75  1  0.98375095  0.33299939  0.76807832  1  0.040409  0  0.097713  0.089518  0  1.034209  0
+H  H76  1  0.84043615  0.90323644  0.34131867  1  0.091105  0  0.097342  0.093015  0  1.059049  0
+H  H77  1  0.06236972  0.49936974  0.15860609  1  0.044481  0  0.097192  0.092924  0  1.059715  0
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+H  H79  1  0.93762996  0.50062748  0.84139242  1  0.044497  0  0.097156  0.092897  0  1.059752  0
+C  C80  1  0.17250343  0.70344305  0.99660108  1  1.538899  0  0.18794  0.564527  0  4.244989  0
+C  C81  1  0.20704477  0.17561883  0.50339221  1  1.538871  0  0.187882  0.565045  0  4.245835  0
+C  C82  1  0.82750263  0.29654104  0.00339412  1  1.539426  0  0.187955  0.564544  0  4.245036  0
+C  C83  1  0.79294791  0.82439311  0.49661346  1  1.539197  0  0.187693  0.564886  0  4.24605  0
+C  C84  1  0.08496903  0.59835374  0.99977743  1  -0.094533  0  -0.012078  -0.023533  0  3.961675  0
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+C  C107  1  0.38714352  0.64900931  0.19330043  1  0.241209  0  -0.135227  -0.271371  0  3.850412  0
+C  C108  1  0.09398911  0.90462612  0.83588776  1  1.356894  0  0.183027  0.310909  0  4.105254  0
+C  C109  1  0.56894516  0.25837616  0.66409285  1  1.358021  0  0.183281  0.312295  0  4.105359  0
+C  C110  1  0.90602079  0.09535801  0.16411577  1  1.357332  0  0.183101  0.311038  0  4.10492  0
+C  C111  1  0.43104331  0.74164256  0.33590586  1  1.357929  0  0.183463  0.312776  0  4.105062  0
+C  C112  1  0.52540544  0.21163578  0.42557478  1  1.516638  0  0.198366  0.574198  0  4.214181  0
+C  C113  1  0.28553976  0.09931817  0.07449395  1  1.530157  0  0.200605  0.575611  0  4.212717  0
+C  C114  1  0.47459621  0.78836148  0.57442662  1  1.516586  0  0.198353  0.574158  0  4.214351  0
+C  C115  1  0.71445827  0.90067386  0.92550650  1  1.529735  0  0.200621  0.575641  0  4.212693  0
+C  C116  1  0.57354247  0.13408158  0.37714461  1  -0.040823  0  -0.02137  -0.046182  0  3.999578  0
+C  C117  1  0.25660766  0.19605500  0.12287788  1  -0.038495  0  -0.022803  -0.047442  0  3.999899  0
+C  C118  1  0.42646091  0.86591472  0.62285586  1  -0.040795  0  -0.021353  -0.046097  0  3.99956  0
+C  C119  1  0.74339254  0.80393945  0.87712386  1  -0.038108  0  -0.022784  -0.047364  0  3.99977  0
+C  C120  1  0.58635836  0.15260804  0.30660095  1  -0.034562  0  -0.083287  -0.083595  0  3.97896  0
+C  C121  1  0.34578214  0.27917734  0.19345375  1  -0.063203  0  -0.081943  -0.081011  0  3.976125  0
+C  C122  1  0.41364920  0.84739380  0.69340194  1  -0.034849  0  -0.083271  -0.083533  0  3.978983  0
+C  C123  1  0.65421878  0.72082052  0.80654512  1  -0.063059  0  -0.081928  -0.080988  0  3.976098  0
+C  C124  1  0.62874263  0.07873122  0.26012609  1  -0.038667  0  -0.084435  -0.121597  0  3.946806  0
+C  C125  1  0.31857738  0.36826978  0.23985032  1  -0.023933  0  -0.084502  -0.120786  0  3.945349  0
+C  C126  1  0.37126146  0.92127300  0.73987685  1  -0.038613  0  -0.08443  -0.121717  0  3.946856  0
+C  C127  1  0.68142602  0.63172961  0.76014838  1  -0.023981  0  -0.084488  -0.120801  0  3.94539  0
+C  C128  1  0.65745991  0.98278866  0.28254226  1  -0.043927  0  -0.000687  0.078404  0  3.988534  0
+C  C129  1  0.20028342  0.37498565  0.21736013  1  -0.032017  0  0.000435  0.077963  0  3.989099  0
+C  C130  1  0.34254747  0.01721410  0.71745954  1  -0.04415  0  -0.000701  0.078335  0  3.988576  0
+C  C131  1  0.79971740  0.62501149  0.78264401  1  -0.031966  0  0.000386  0.077939  0  3.988814  0
+C  C132  1  0.64579500  0.96523273  0.35391382  1  -0.009578  0  -0.089582  -0.136215  0  3.971252  0
+C  C133  1  0.11129832  0.29221184  0.14597003  1  -0.026289  0  -0.088787  -0.135631  0  3.973093  0
+C  C134  1  0.35420139  0.03476120  0.64608140  1  -0.012772  0  -0.089552  -0.136078  0  3.971145  0
+C  C135  1  0.88870608  0.70778792  0.85403502  1  -0.026111  0  -0.088802  -0.135605  0  3.972993  0
+C  C136  1  0.60493004  0.04010151  0.40104124  1  -0.062178  0  -0.08115  -0.088778  0  3.966292  0
+C  C137  1  0.13884827  0.20400465  0.09889350  1  -0.056764  0  -0.081371  -0.087511  0  3.966009  0
+C  C138  1  0.39506887  0.95989324  0.59895652  1  -0.058951  0  -0.081202  -0.089005  0  3.966361  0
+C  C139  1  0.86115411  0.79599223  0.90110953  1  -0.056837  0  -0.081356  -0.087559  0  3.966085  0
+C  C140  1  0.70545321  0.90545895  0.23472296  1  0.056884  0  0.003216  0.052603  0  3.95864  0
+C  C141  1  0.17082819  0.47079579  0.26520918  1  -0.055655  0  0.003033  0.052809  0  3.95821  0
+C  C142  1  0.29454948  0.09454058  0.76527502  1  0.056811  0  0.003222  0.052681  0  3.958736  0
+C  C143  1  0.82917497  0.52920688  0.73479193  1  -0.055649  0  0.003083  0.052886  0  3.958069  0
+C  C144  1  0.66149435  0.86832561  0.14956364  1  -0.103839  0  -0.005319  -0.067958  0  3.922546  0
+C  C145  1  0.21848680  0.51172627  0.35038499  1  -0.018808  0  -0.003845  -0.066141  0  3.920181  0
+C  C146  1  0.33849978  0.13166850  0.85043287  1  -0.104041  0  -0.005377  -0.068056  0  3.922614  0
+C  C147  1  0.78151807  0.48827544  0.64961518  1  -0.018926  0  -0.003839  -0.066144  0  3.920276  0
+C  C148  1  0.71769819  0.80324389  0.10791529  1  -0.011081  0  -0.080798  -0.091756  0  3.977834  0
+C  C149  1  0.19458769  0.60921793  0.39197990  1  0.008965  0  -0.081678  -0.0914  0  3.976838  0
+C  C150  1  0.28229870  0.19675604  0.89208220  1  -0.010759  0  -0.080825  -0.091763  0  3.977846  0
+C  C151  1  0.80542212  0.39078397  0.60802079  1  0.008873  0  -0.08158  -0.091324  0  3.976767  0
+C  C152  1  0.81550594  0.77195870  0.14969453  1  0.000795  0  -0.094109  -0.091939  0  4.025865  0
+C  C153  1  0.12147446  0.66517576  0.35020285  1  -0.069951  0  -0.094398  -0.092653  0  4.027373  0
+C  C154  1  0.18449471  0.22804292  0.85030494  1  0.000784  0  -0.09411  -0.091924  0  4.025759  0
+C  C155  1  0.87853824  0.33482819  0.64980075  1  -0.069858  0  -0.094453  -0.092724  0  4.027391  0
+C  C156  1  0.85824941  0.80683471  0.23391131  1  -0.112337  0  -0.092516  -0.08095  0  4.040856  0
+C  C157  1  0.07256757  0.62401861  0.26597848  1  0.029383  0  -0.09315  -0.082451  0  4.041527  0
+C  C158  1  0.14175297  0.19316572  0.76608814  1  -0.112333  0  -0.09255  -0.081045  0  4.040785  0
+C  C159  1  0.92743852  0.37598090  0.73402293  1  0.029357  0  -0.093105  -0.082309  0  4.041407  0
+C  C160  1  0.80404865  0.87313592  0.27555811  1  -0.030253  0  -0.0888  -0.123373  0  3.974986  0
+C  C161  1  0.09767367  0.52852524  0.22436241  1  0.004204  0  -0.08869  -0.123379  0  3.97532  0
+C  C162  1  0.19595333  0.12686375  0.72443915  1  -0.030284  0  -0.088737  -0.123371  0  3.97495  0
+C  C163  1  0.90232909  0.47147643  0.77563741  1  0.004111  0  -0.088759  -0.123484  0  3.975284  0
+N  N164  1  0.02444522  0.88098803  0.75916744  1  -1.217736  0  -0.27391  0.039736  0  3.720553  0
+N  N165  1  0.62188462  0.26533421  0.74078336  1  -1.219997  0  -0.274385  0.040644  0  3.719023  0
+N  N166  1  0.97555952  0.11901391  0.24083437  1  -1.218035  0  -0.273907  0.039792  0  3.720788  0
+N  N167  1  0.37810413  0.73467697  0.25921924  1  -1.219586  0  -0.274348  0.040578  0  3.719084  0
+O  O168  1  0.23886706  0.68782101  0.95491306  1  -1.169396  0  -0.389208  -0.63503  0  2.162642  0
+O  O169  1  0.23309647  0.28350599  0.54520555  1  -1.186588  0  -0.390818  -0.637221  0  2.162033  0
+O  O170  1  0.76115038  0.31217291  0.04509001  1  -1.169607  0  -0.389257  -0.635082  0  2.162604  0
+O  O171  1  0.76690134  0.71650734  0.45479102  1  -1.186318  0  -0.390681  -0.637151  0  2.161977  0
+O  O172  1  0.17708087  0.80722598  0.03417763  1  -1.174244  0  -0.386279  -0.62119  0  2.167046  0
+O  O173  1  0.27336263  0.14283882  0.46577288  1  -1.174572  0  -0.384232  -0.620109  0  2.165347  0
+O  O174  1  0.82291777  0.19275996  0.96581365  1  -1.17459  0  -0.386221  -0.62111  0  2.167114  0
+O  O175  1  0.72662957  0.85716689  0.53423144  1  -1.174822  0  -0.384157  -0.62001  0  2.165472  0
+O  O176  1  0.56138689  0.94980623  0.05078191  1  -1.21265  0  -0.426335  -0.729021  0  2.412098  0
+O  O177  1  0.39890453  0.51054468  0.44913417  1  -1.220466  0  -0.4264  -0.728758  0  2.414127  0
+O  O178  1  0.43860710  0.05019616  0.94921799  1  -1.212556  0  -0.426377  -0.729076  0  2.412151  0
+O  O179  1  0.60110036  0.48945680  0.55086691  1  -1.220294  0  -0.42639  -0.728711  0  2.414114  0
+O  O180  1  0.18073876  0.86453438  0.85852638  1  -1.192737  0  -0.381705  -0.565232  0  2.371239  0
+O  O181  1  0.50632347  0.32257368  0.64152599  1  -1.193638  0  -0.381528  -0.566645  0  2.373722  0
+O  O182  1  0.81925340  0.13545590  0.14147173  1  -1.192831  0  -0.381777  -0.565442  0  2.37077  0
+O  O183  1  0.49366181  0.67743632  0.35848025  1  -1.193255  0  -0.381698  -0.566994  0  2.373564  0
+O  O184  1  0.48144599  0.28777224  0.39789229  1  -1.194289  0  -0.36928  -0.639706  0  2.247071  0
+O  O185  1  0.38936794  0.08294696  0.10215459  1  -1.199544  0  -0.371264  -0.641162  0  2.246924  0
+O  O186  1  0.51855743  0.71222667  0.60210822  1  -1.194355  0  -0.369296  -0.639695  0  2.247148  0
+O  O187  1  0.61063459  0.91704970  0.89784681  1  -1.199356  0  -0.371255  -0.641187  0  2.247149  0
+O  O188  1  0.52574215  0.20221339  0.49360283  1  -1.17229  0  -0.367582  -0.614354  0  2.270058  0
+O  O189  1  0.20801245  0.03167612  0.00652183  1  -1.177704  0  -0.367888  -0.614584  0  2.268675  0
+O  O190  1  0.47425578  0.79778171  0.50639839  1  -1.172227  0  -0.36761  -0.614389  0  2.270196  0
+O  O191  1  0.79198637  0.96831790  0.99348118  1  -1.177582  0  -0.367919  -0.614639  0  2.268401  0
+O  O192  1  0.44896160  0.84537862  0.10234609  1  -1.16881  0  -0.335831  -0.591518  0  2.224111  0
+O  O193  1  0.24294462  0.34667722  0.39767631  1  -1.169397  0  -0.334445  -0.59085  0  2.222945  0
+O  O194  1  0.55104157  0.15461575  0.89765417  1  -1.168667  0  -0.335833  -0.591502  0  2.223691  0
+O  O195  1  0.75705740  0.65332506  0.60232099  1  -1.169426  0  -0.334398  -0.590793  0  2.222941  0
+O  O196  1  0.39822261  0.79363560  0.89020230  1  -1.270195  0  -0.617965  -0.82635  0  2.064981  0
+O  O197  1  0.40305247  0.50768680  0.60973079  1  -1.272482  0  -0.618347  -0.825533  0  2.067329  0
+O  O198  1  0.60177520  0.20635805  0.10979436  1  -1.270243  0  -0.618012  -0.826507  0  2.06484  0
+O  O199  1  0.59693822  0.49231277  0.39026401  1  -1.272555  0  -0.61833  -0.825579  0  2.067334  0

qmof_database/relaxed_structures/qmof-6f98772.cif

@@ -0,0 +1,98 @@
+# generated using pymatgen
+data_MnH16C26N6(OF2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.59307436
+_cell_length_b   8.73344676
+_cell_length_c   10.16182493
+_cell_angle_alpha   68.17152583
+_cell_angle_beta   80.49774151
+_cell_angle_gamma   78.93806258
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH16C26N6(OF2)2
+_chemical_formula_sum   'Mn1 H16 C26 N6 O2 F4'
+_cell_volume   610.67152663
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Mn  Mn0  1  0.00000297  0.00000123  0.99999950  1  1.163408  -4.761772  1.971958  -4.65  1.023012  -4.661344  2.490532  -4.482  1.070034  -4.718963  2.421068  -4.559  0.671368  0.992313  -4.585466  2.540687  -4.383
+H  H1  1  0.11763271  0.49415361  0.28490393  1  0.104156  0.000163  0.934369  0.0  0.114323  0.000177  0.990789  0.0  0.117675  0.000184  0.988857  0.0  0.106968  0.111195  0.000162  0.993309  0.0
+H  H2  1  0.88236840  0.50584397  0.71509832  1  0.104142  0.000173  0.934379  0.0  0.114313  0.000177  0.990805  0.0  0.117666  0.000184  0.988873  0.0  0.106951  0.111185  0.000162  0.993326  0.0
+H  H3  1  0.11641035  0.27749335  0.52915256  1  0.120002  7.6e-05  0.932347  0.0  0.127982  7.8e-05  0.992949  0.0  0.132475  8.9e-05  0.989815  0.0  0.109364  0.124089  8.4e-05  0.996051  0.0
+H  H4  1  0.88359056  0.72250548  0.47085029  1  0.119948  7.3e-05  0.932409  0.0  0.127967  7.8e-05  0.992964  0.0  0.13246  8.9e-05  0.98983  0.0  0.109373  0.124076  8.4e-05  0.996062  0.0
+H  H5  1  0.39269025  0.77162543  0.85529606  1  0.115452  0.000436  0.96682  0.0  0.124992  0.000431  1.028065  0.0  0.128256  0.000456  1.02683  0.0  0.109162  0.121849  0.000437  1.030065  0.0
+H  H6  1  0.60730725  0.22836964  0.14470546  1  0.115489  0.000436  0.966764  0.0  0.125025  0.000431  1.028011  0.0  0.128289  0.000456  1.026775  0.0  0.10919  0.121883  0.000437  1.030013  0.0
+H  H7  1  0.64152600  0.53143337  0.90496902  1  0.097429  3.8e-05  0.938599  0.0  0.110979  3.8e-05  0.992152  0.0  0.113365  4.6e-05  0.991857  0.0  0.107969  0.108513  2.2e-05  0.993795  0.0
+H  H8  1  0.35847017  0.46856169  0.09503266  1  0.097419  3.8e-05  0.938554  0.0  0.110962  3.8e-05  0.99212  0.0  0.113352  4.6e-05  0.991821  0.0  0.107966  0.108494  2.2e-05  0.993763  0.0
+H  H9  1  0.17713046  0.00392189  0.72783664  1  0.33641  -0.000146  0.956875  -0.001  0.301629  -0.000667  1.045257  -0.002  0.312183  -0.000416  1.034576  -0.002  0.28897  0.29455  -0.000943  1.052443  -0.002
+H  H10  1  0.82287046  0.99607693  0.27216326  1  0.336393  -0.000146  0.956916  -0.001  0.301608  -0.000667  1.045294  -0.002  0.312163  -0.000416  1.034611  -0.002  0.28896  0.29453  -0.000943  1.052478  -0.002
+H  H11  1  0.01087007  0.75182453  0.80422285  1  0.069729  6.7e-05  0.945391  0.0  0.0879  -0.000163  1.010007  0.0  0.088573  -5e-06  1.009276  0.0  0.087683  0.087582  -0.000447  1.010356  0.0
+H  H12  1  0.98913065  0.24817554  0.19577569  1  0.069729  6.7e-05  0.945387  0.0  0.087903  -0.000163  1.009996  0.0  0.088576  -5e-06  1.009265  0.0  0.087689  0.087587  -0.000447  1.010347  0.0
+H  H13  1  0.00953219  0.90642739  0.62901321  1  0.067346  -0.000553  0.95354  0.0  0.080324  -0.000824  1.029749  -0.001  0.080859  -0.000631  1.029232  0.0  0.085796  0.080596  -0.00092  1.02947  -0.001
+H  H14  1  0.99046987  0.09357268  0.37098517  1  0.067368  -0.000551  0.953539  0.0  0.080321  -0.000824  1.02977  -0.001  0.080857  -0.000631  1.029253  0.0  0.085798  0.080594  -0.00092  1.029489  -0.001
+H  H15  1  0.82478769  0.91528477  0.76161890  1  0.074303  0.00015  0.956659  0.0  0.089928  -6.2e-05  1.027112  0.0  0.089396  2.4e-05  1.029186  0.0  0.090607  0.09045  -0.000184  1.025526  0.0
+H  H16  1  0.17521170  0.08471530  0.23837980  1  0.074312  0.000152  0.956639  0.0  0.089924  -6.2e-05  1.027099  0.0  0.089392  2.4e-05  1.029175  0.0  0.09062  0.090447  -0.000184  1.025514  0.0
+C  C17  1  0.36271031  0.13070313  0.47665198  1  0.175557  0.000103  3.771239  0.0  0.170817  -0.000398  4.019887  0.0  0.175477  -2.6e-05  4.039645  0.0  0.121551  0.166865  -0.001879  4.009114  -0.001
+C  C18  1  0.63728946  0.86929444  0.52335043  1  0.175455  6.7e-05  3.771305  0.0  0.170694  -0.000397  4.02002  0.0  0.175357  -2.6e-05  4.039777  0.0  0.121488  0.166742  -0.001879  4.009247  -0.001
+C  C19  1  0.49588077  0.88350746  0.63437887  1  0.178815  0.000126  3.764261  0.0  0.173546  -0.000434  4.012325  0.0  0.17849  -6.1e-05  4.030809  0.0  0.120982  0.169727  -0.001536  4.002437  -0.001
+C  C20  1  0.50411940  0.11648763  0.36562429  1  0.178723  0.000109  3.7643  0.0  0.173499  -0.000434  4.012293  0.0  0.178446  -6.2e-05  4.030775  0.0  0.120961  0.169681  -0.001536  4.002408  -0.001
+C  C21  1  0.22452125  0.38801585  0.31018429  1  -0.038814  -0.000365  3.732504  0.0  -0.055315  -0.000918  3.98723  -0.001  -0.055785  -0.000337  4.007399  0.0  -0.076057  -0.056758  -0.002774  3.977425  -0.002
+C  C22  1  0.77547832  0.61198297  0.68981774  1  -0.038814  -0.000395  3.732545  0.0  -0.055335  -0.000915  3.987286  -0.001  -0.055807  -0.000343  4.007454  0.0  -0.076046  -0.05678  -0.002774  3.977489  -0.002
+C  C23  1  0.22325789  0.26958191  0.44492780  1  -0.146189  0.000241  3.707222  0.0  -0.168354  -0.000184  3.967632  0.0  -0.17318  0.000109  3.987819  0.0  -0.084867  -0.166106  -0.001902  3.956742  -0.001
+C  C24  1  0.77674322  0.73041567  0.55507543  1  -0.146109  0.000275  3.707251  0.0  -0.168287  -0.000188  3.967646  0.0  -0.173115  0.000118  3.987837  0.0  -0.084861  -0.166041  -0.001901  3.956754  -0.001
+C  C25  1  0.49941108  0.75858513  0.77252535  1  -0.141555  -0.000412  3.698893  0.0  -0.163007  -0.000636  3.948924  -0.001  -0.166724  -0.000306  3.968265  0.0  -0.086624  -0.161752  -0.002214  3.9393  -0.002
+C  C26  1  0.50058509  0.24140994  0.22747731  1  -0.14151  -0.000421  3.698767  0.0  -0.162962  -0.000633  3.948753  -0.001  -0.166679  -0.000308  3.968093  0.0  -0.086618  -0.161709  -0.002214  3.939135  -0.002
+C  C27  1  0.63665344  0.62667178  0.79899877  1  -0.040114  0.000367  3.738994  0.0  -0.055175  -0.000174  3.990753  0.0  -0.05651  0.00017  4.01218  0.0  -0.076008  -0.056209  -0.001789  3.980548  -0.001
+C  C28  1  0.36334273  0.37332329  0.20100389  1  -0.040141  0.000382  3.739007  0.0  -0.05521  -0.000177  3.990772  0.0  -0.056548  0.000175  4.012199  0.0  -0.076023  -0.05624  -0.00179  3.980564  -0.001
+C  C29  1  0.37170702  0.78317953  0.13147928  1  0.330503  -0.01827  3.841486  -0.018  0.306906  -0.023984  4.117527  -0.023  0.324254  -0.021054  4.13591  -0.021  0.191749  0.295821  -0.026863  4.102287  -0.025
+C  C30  1  0.62829770  0.21682056  0.86852173  1  0.330595  -0.018297  3.84175  -0.018  0.306987  -0.023976  4.117763  -0.023  0.324335  -0.021048  4.136139  -0.021  0.191846  0.295902  -0.026855  4.102531  -0.025
+C  C31  1  0.68925776  0.76857020  0.13119541  1  0.330291  -0.023819  3.842139  -0.023  0.3075  -0.029648  4.113406  -0.028  0.325317  -0.026283  4.131447  -0.025  0.188454  0.296182  -0.032787  4.098244  -0.03
+C  C32  1  0.31075039  0.23143363  0.86880004  1  0.330247  -0.023834  3.842166  -0.023  0.307443  -0.029651  4.113427  -0.028  0.325261  -0.026287  4.13147  -0.025  0.188376  0.29613  -0.032791  4.098259  -0.03
+C  C33  1  0.52452593  0.72423971  0.20431057  1  -0.213228  -0.006417  3.98972  -0.004  -0.201181  -0.008207  4.25475  -0.004  -0.217235  -0.006513  4.276112  -0.004  -0.058243  -0.18744  -0.008912  4.236428  -0.005
+C  C34  1  0.47547401  0.27576534  0.79568745  1  -0.213284  -0.006417  3.989735  -0.004  -0.201177  -0.008201  4.254722  -0.004  -0.217233  -0.006522  4.276079  -0.004  -0.058264  -0.187443  -0.008911  4.236397  -0.005
+C  C35  1  0.36687446  0.63214685  0.45328744  1  0.150298  -0.000892  3.802893  -0.001  0.114529  -0.00133  4.110721  -0.001  0.121595  -0.001051  4.120931  -0.001  0.077748  0.110256  -0.001412  4.102493  -0.001
+C  C36  1  0.63312300  0.36785695  0.54671031  1  0.150359  -0.000878  3.802828  -0.001  0.114599  -0.001332  4.110694  -0.001  0.121664  -0.001048  4.120904  -0.001  0.077813  0.110322  -0.001411  4.102463  -0.001
+C  C37  1  0.51264859  0.61263432  0.35342719  1  -0.074535  -0.002147  3.90667  -0.001  -0.088671  -0.003406  4.178386  -0.002  -0.088066  -0.002539  4.201484  -0.002  -0.025813  -0.088373  -0.004045  4.160515  -0.003
+C  C38  1  0.48734962  0.38737322  0.64657025  1  -0.074448  -0.002162  3.90685  -0.001  -0.08866  -0.003405  4.17862  -0.002  -0.088053  -0.002539  4.201718  -0.002  -0.025791  -0.088348  -0.004044  4.160732  -0.003
+C  C39  1  0.97142906  0.88437755  0.74299421  1  -0.022272  -0.001564  3.678956  -0.002  -0.121651  -0.003105  3.958677  -0.002  -0.114883  -0.002367  3.964122  -0.002  -0.157492  -0.126195  -0.004  3.95365  -0.003
+C  C40  1  0.02857166  0.11562252  0.25700532  1  -0.022283  -0.001574  3.678932  -0.002  -0.121639  -0.003103  3.958667  -0.002  -0.114873  -0.002369  3.964114  -0.002  -0.157508  -0.126187  -0.004  3.953647  -0.003
+C  C41  1  0.64530117  0.47603465  0.40634003  1  0.153066  -0.000926  3.804929  -0.001  0.123376  -0.001462  4.108188  -0.001  0.130638  -0.001064  4.118723  -0.001  0.079922  0.119086  -0.001817  4.099718  -0.001
+C  C42  1  0.35469629  0.52396915  0.59365968  1  0.153032  -0.000903  3.805076  -0.001  0.123376  -0.001463  4.108321  -0.001  0.130638  -0.001061  4.118857  -0.001  0.079922  0.119082  -0.001817  4.099848  -0.001
+N  N43  1  0.36212583  0.01373678  0.60830572  1  -0.325037  -0.000816  3.096076  -0.001  -0.275805  -0.002302  3.340201  -0.002  -0.284982  -0.000899  3.352792  -0.001  -0.281294  -0.273306  -0.009728  3.335435  -0.01
+N  N44  1  0.63787414  0.98625954  0.39169706  1  -0.324977  -0.000795  3.096139  -0.001  -0.275761  -0.002301  3.340263  -0.002  -0.284941  -0.000902  3.352854  -0.001  -0.281281  -0.273263  -0.009727  3.335499  -0.01
+N  N45  1  0.82956946  0.80626234  0.07083287  1  -0.495822  -0.013739  2.829268  0.002  -0.45648  -0.02348  3.112286  -0.002  -0.475524  -0.018339  3.115867  0.002  -0.347922  -0.441836  -0.027497  3.108017  -0.005
+N  N46  1  0.17043374  0.19373897  0.92916398  1  -0.495856  -0.013722  2.829121  0.002  -0.456515  -0.02348  3.112143  -0.002  -0.475563  -0.01833  3.115725  0.002  -0.34791  -0.441875  -0.027494  3.107875  -0.005
+N  N47  1  0.24214805  0.82622404  0.06980179  1  -0.502775  -0.018969  2.839061  -0.003  -0.466351  -0.027253  3.129562  -0.006  -0.484912  -0.022835  3.132044  -0.002  -0.345144  -0.452284  -0.030509  3.126814  -0.008
+N  N48  1  0.75785228  0.17377851  0.93019403  1  -0.502796  -0.018935  2.839586  -0.003  -0.466379  -0.02726  3.130092  -0.006  -0.484938  -0.02284  3.13257  -0.002  -0.345179  -0.452309  -0.030515  3.127347  -0.008
+O  O49  1  0.05572733  0.98900160  0.78627219  1  -0.552835  -0.031863  2.265093  -0.021  -0.475452  -0.041141  2.539436  -0.028  -0.498824  -0.036727  2.527268  -0.024  -0.404358  -0.457857  -0.045437  2.547088  -0.033
+O  O50  1  0.94427187  0.01099970  0.21372713  1  -0.552844  -0.03186  2.265147  -0.021  -0.475437  -0.041141  2.539465  -0.028  -0.498808  -0.036724  2.527295  -0.024  -0.404351  -0.457843  -0.045435  2.54712  -0.033
+F  F51  1  0.78913491  0.44407091  0.31655861  1  -0.164427  -7.5e-05  1.2565  0.0  -0.115225  -0.000259  1.430476  0.0  -0.124534  -0.000184  1.422607  0.0  -0.079814  -0.108043  -0.000329  1.435281  0.0
+F  F52  1  0.21086122  0.55593289  0.68344028  1  -0.16441  -7.7e-05  1.256483  0.0  -0.115209  -0.000259  1.430449  0.0  -0.12452  -0.000184  1.422579  0.0  -0.079801  -0.108029  -0.000329  1.435255  0.0
+F  F53  1  0.23319174  0.76310481  0.41321706  1  -0.16742  8.7e-05  1.257333  0.0  -0.103546  -1.5e-05  1.417823  0.0  -0.112383  3.6e-05  1.409808  0.0  -0.078969  -0.096733  -5e-05  1.422673  0.0
+F  F54  1  0.76680533  0.23690148  0.58678091  1  -0.167483  8.9e-05  1.257354  0.0  -0.103584  -1.5e-05  1.417828  0.0  -0.11242  3.6e-05  1.409812  0.0  -0.079005  -0.09677  -5e-05  1.422679  0.0

qmof_database/relaxed_structures/qmof-75121d5.cif

@@ -0,0 +1,146 @@
+# generated using pymatgen
+data_Cu3H50C46(NO3)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.69557411
+_cell_length_b   10.95927918
+_cell_length_c   11.99827128
+_cell_angle_alpha   81.07599695
+_cell_angle_beta   69.28284817
+_cell_angle_gamma   76.24020605
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu3H50C46(NO3)4
+_chemical_formula_sum   'Cu3 H50 C46 N4 O12'
+_cell_volume   1154.69478908
+_cell_formula_units_Z   1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.45180839  0.40968029  0.97697333  1  0.687589  0.85335  0.734895  2.290384  0.56
+Cu  Cu1  1  0.54820275  0.59032072  0.02302855  1  0.687636  0.853311  -0.720326  2.29028  -0.56
+Cu  Cu2  1  0.49999449  0.00000175  0.00000383  1  0.755279  0.751783  -0.727662  2.192773  -0.561
+H  H3  1  0.69275786  0.17311215  0.00641484  1  0.322616  0.270047  6.6e-05  0.99932  0.0
+H  H4  1  0.30723589  0.82688323  0.99359398  1  0.322545  0.269998  -0.000149  0.999292  0.0
+H  H5  1  0.24735624  0.59272934  0.71413455  1  0.105055  0.106218  0.000278  1.029112  0.0
+H  H6  1  0.75266388  0.40726129  0.28586363  1  0.105069  0.106232  -0.000359  1.029061  0.0
+H  H7  1  0.19313186  0.72183291  0.53830794  1  0.097653  0.096503  -8.3e-05  1.043797  0.0
+H  H8  1  0.80687821  0.27816339  0.46169580  1  0.09768  0.096591  8.8e-05  1.043695  0.0
+H  H9  1  0.36824031  0.01995421  0.60368002  1  0.100114  0.102047  5.4e-05  1.013484  0.0
+H  H10  1  0.63176667  0.98004681  0.39633146  1  0.100157  0.102103  -0.000163  1.01347  0.0
+H  H11  1  0.42082595  0.89271365  0.77736664  1  0.105726  0.115958  -0.000236  1.040147  0.0
+H  H12  1  0.57917581  0.10728077  0.22264239  1  0.105736  0.116007  0.000156  1.039988  0.0
+H  H13  1  0.13306060  0.96572431  0.45424835  1  0.091213  0.127156  -1.8e-05  1.008992  0.0
+H  H14  1  0.86694330  0.03426541  0.54575822  1  0.091213  0.127148  8e-06  1.009017  0.0
+H  H15  1  0.27485409  0.05004361  0.44062503  1  0.091739  0.124953  -9e-06  1.030907  0.0
+H  H16  1  0.72514757  0.94995553  0.55938001  1  0.09173  0.124925  -1e-05  1.03089  0.0
+H  H17  1  0.32147477  0.91120335  0.36638402  1  0.09761  0.146931  -0.000109  1.002008  0.0
+H  H18  1  0.67853915  0.08878635  0.63362285  1  0.097616  0.146962  -9.3e-05  1.002084  0.0
+H  H19  1  0.81714136  0.26223491  0.67836020  1  0.104762  0.109361  0.000299  1.011502  0.0
+H  H20  1  0.18286382  0.73777175  0.32163516  1  0.104739  0.109336  -0.00028  1.011669  0.0
+H  H21  1  0.05482165  0.20600814  0.50960188  1  0.096635  0.094637  -0.0001  1.032534  0.0
+H  H22  1  0.94517512  0.79399569  0.49038811  1  0.096641  0.094666  0.000109  1.032605  0.0
+H  H23  1  0.21789440  0.51044154  0.57411831  1  0.09904  0.096703  8.2e-05  1.034773  0.0
+H  H24  1  0.78211714  0.48956414  0.42585942  1  0.099091  0.096794  -0.000128  1.034631  0.0
+H  H25  1  0.97941290  0.56665748  0.74427668  1  0.106349  0.109696  -0.000263  1.011401  0.0
+H  H26  1  0.02060639  0.43334444  0.25570760  1  0.106313  0.109637  0.000273  1.011144  0.0
+H  H27  1  0.37186365  0.23759985  0.45879208  1  0.087238  0.120633  1.2e-05  1.035766  0.0
+H  H28  1  0.62813327  0.76239833  0.54119619  1  0.087197  0.120589  1.2e-05  1.035726  0.0
+H  H29  1  0.36121941  0.39769116  0.40452812  1  0.091373  0.134287  1.5e-05  0.995142  0.0
+H  H30  1  0.63878861  0.60230229  0.59545998  1  0.091376  0.134168  -2.7e-05  0.995182  0.0
+H  H31  1  0.28093628  0.29841585  0.35175269  1  0.094406  0.141013  -2.3e-05  1.00608  0.0
+H  H32  1  0.71906804  0.70158421  0.64823722  1  0.09442  0.140984  3e-06  1.005968  0.0
+H  H33  1  0.12327871  0.12446845  0.89737527  1  0.100108  0.154292  -0.000165  0.987621  0.0
+H  H34  1  0.87671221  0.87553256  0.10262024  1  0.100097  0.154272  -0.000167  0.987611  0.0
+H  H35  1  0.96270445  0.20151048  0.00723986  1  0.095536  0.139534  4.3e-05  0.999473  0.0
+H  H36  1  0.03728702  0.79849712  0.99275118  1  0.095498  0.139481  3.7e-05  0.999485  0.0
+H  H37  1  0.00612858  0.26086824  0.85466960  1  0.092049  0.136036  0.000122  1.029587  0.0
+H  H38  1  0.99386418  0.73912899  0.14532090  1  0.092082  0.136044  0.000118  1.029457  0.0
+H  H39  1  0.06905566  0.95629040  0.76481196  1  0.096134  0.132579  -0.000519  1.073984  -0.001
+H  H40  1  0.93092760  0.04371438  0.23518031  1  0.096109  0.132536  -0.00052  1.07401  -0.001
+H  H41  1  0.79380946  0.75977105  0.85303755  1  0.099794  0.161254  0.000129  1.007127  0.0
+H  H42  1  0.20617259  0.24023092  0.14696635  1  0.099736  0.161179  0.000134  1.007096  0.0
+H  H43  1  0.90075773  0.81744764  0.70858636  1  0.087957  0.124471  5.4e-05  1.024081  0.0
+H  H44  1  0.09923021  0.18254868  0.29142158  1  0.08794  0.124376  4.8e-05  1.024149  0.0
+H  H45  1  0.70095475  0.86838584  0.76535953  1  0.097  0.139542  6.5e-05  1.015776  0.0
+H  H46  1  0.29903831  0.13161141  0.23464089  1  0.097008  0.139486  7.6e-05  1.015778  0.0
+H  H47  1  0.29943012  0.35197577  0.77675337  1  0.099144  0.159294  -0.000676  1.002608  -0.001
+H  H48  1  0.70056837  0.64804974  0.22323958  1  0.099108  0.159289  -0.000698  1.002772  -0.001
+H  H49  1  0.36384008  0.21804428  0.68862186  1  0.09185  0.143628  -3.3e-05  1.014007  0.0
+H  H50  1  0.63609497  0.78195681  0.31140308  1  0.091843  0.143559  -4.1e-05  1.014192  0.0
+H  H51  1  0.49273728  0.30685967  0.69553073  1  0.101314  0.160286  -9.9e-05  0.982113  0.0
+H  H52  1  0.50726096  0.69311305  0.30445254  1  0.101285  0.160327  -7.3e-05  0.982197  0.0
+C  C53  1  0.38339060  0.64912875  0.85339729  1  0.215828  0.566492  -0.000503  4.166478  -0.001
+C  C54  1  0.61662545  0.35086566  0.14660574  1  0.215759  0.566362  0.000592  4.166653  0.001
+C  C55  1  0.33824422  0.73303105  0.75642399  1  -0.023153  -0.050935  0.000725  3.988746  0.001
+C  C56  1  0.66176772  0.26695772  0.24358362  1  -0.023064  -0.050932  -0.000692  3.988939  -0.001
+C  C57  1  0.27259822  0.68687621  0.68875848  1  -0.08216  -0.084599  -0.000699  3.979206  -0.001
+C  C58  1  0.72742342  0.31311820  0.31124536  1  -0.082207  -0.084512  0.000659  3.979227  0.001
+C  C59  1  0.24356330  0.75916856  0.59061366  1  -0.096356  -0.160869  -0.000304  3.972286  0.0
+C  C60  1  0.75644395  0.24083057  0.40939218  1  -0.096441  -0.161073  0.000328  3.972531  0.0
+C  C61  1  0.27920832  0.87957680  0.55698145  1  -0.002217  0.178404  -0.000239  3.974908  0.0
+C  C62  1  0.72080415  0.12042422  0.44302753  1  -0.002291  0.178295  0.000206  3.974682  0.0
+C  C63  1  0.34169061  0.92591663  0.62694148  1  -0.092105  -0.15434  0.000367  3.963522  0.001
+C  C64  1  0.65831290  0.07407968  0.37306591  1  -0.09224  -0.154429  -0.000629  3.963485  -0.001
+C  C65  1  0.37098391  0.85421483  0.72572822  1  -0.080276  -0.086843  0.00034  3.965752  0.001
+C  C66  1  0.62902638  0.14578148  0.27428294  1  -0.080203  -0.086871  -0.000661  3.966144  -0.001
+C  C67  1  0.25060179  0.95572625  0.44941267  1  -0.237709  -0.419494  -0.000137  3.949006  0.0
+C  C68  1  0.74940559  0.04426817  0.55059799  1  -0.237653  -0.41943  -0.000129  3.948971  0.0
+C  C69  1  0.74133039  0.45024765  0.82284393  1  0.211172  0.566086  8.7e-05  4.179191  0.0
+C  C70  1  0.25868511  0.54975901  0.17716163  1  0.211366  0.566346  3.7e-05  4.179366  0.0
+C  C71  1  0.88321882  0.41863768  0.72077950  1  -0.022215  -0.043691  0.000405  3.982854  0.0
+C  C72  1  0.11679292  0.58136426  0.27921290  1  -0.022255  -0.043689  -0.000345  3.982773  0.0
+C  C73  1  0.90525798  0.31685296  0.65424672  1  -0.085567  -0.093885  -0.000654  3.998567  -0.001
+C  C74  1  0.09475386  0.68315369  0.34574829  1  -0.08553  -0.093808  0.00064  3.998206  0.001
+C  C75  1  0.03869428  0.28547091  0.56069470  1  -0.095574  -0.155944  -0.000408  3.976711  0.0
+C  C76  1  0.96130387  0.71453293  0.43930404  1  -0.095587  -0.156007  0.000457  3.976537  0.001
+C  C77  1  0.15323493  0.35472324  0.53052406  1  -0.001926  0.185299  -3.1e-05  3.969651  0.0
+C  C78  1  0.84676747  0.64527963  0.46946103  1  -0.001991  0.185207  8e-06  3.969535  0.0
+C  C79  1  0.12949478  0.45615357  0.59760555  1  -0.093344  -0.154579  0.00043  3.983216  0.001
+C  C80  1  0.87052169  0.54384552  0.40237416  1  -0.093377  -0.154666  -0.000493  3.983252  -0.001
+C  C81  1  0.99685613  0.48818524  0.69183570  1  -0.081914  -0.086198  0.000726  3.974514  0.001
+C  C82  1  0.00315756  0.51183176  0.30815305  1  -0.081814  -0.086125  -0.000749  3.974755  -0.001
+C  C83  1  0.29861981  0.32080794  0.43110995  1  -0.241409  -0.424474  -6e-06  3.961506  0.0
+C  C84  1  0.70139181  0.67918833  0.56887165  1  -0.241325  -0.424203  -2e-06  3.961387  0.0
+C  C85  1  0.41636645  0.18780258  0.85331628  1  0.201896  0.67843  0.000611  4.127023  0.004
+C  C86  1  0.58359964  0.81220599  0.14668899  1  0.202128  0.678564  0.001339  4.126778  0.005
+C  C87  1  0.00630779  0.17452273  0.91495961  1  -0.233468  -0.425121  -0.000528  3.925506  -0.001
+C  C88  1  0.99368351  0.82548111  0.08503370  1  -0.233448  -0.425043  -0.00052  3.925267  -0.001
+C  C89  1  0.91602623  0.09199908  0.89607454  1  0.102393  0.263109  -0.000159  3.994777  -0.001
+C  C90  1  0.08396213  0.90800383  0.10392480  1  0.102319  0.26298  -0.000233  3.994923  -0.001
+C  C91  1  0.95691937  0.99321566  0.82285562  1  -0.127023  -0.360442  -0.002373  3.949013  -0.003
+C  C92  1  0.04306936  0.00679007  0.17714070  1  -0.127037  -0.360351  -0.002358  3.949318  -0.003
+C  C93  1  0.82459356  0.94964261  0.84092321  1  0.098524  0.269292  -0.000957  4.018116  -0.002
+C  C94  1  0.17538913  0.05036125  0.15907938  1  0.098526  0.269269  -0.001023  4.018126  -0.002
+C  C95  1  0.80428887  0.84303680  0.78891269  1  -0.239712  -0.445961  -0.000146  3.948537  0.0
+C  C96  1  0.19570044  0.15696233  0.21108859  1  -0.239646  -0.445673  -5.8e-05  3.948404  0.0
+C  C97  1  0.38984146  0.27052630  0.74678707  1  -0.244293  -0.518224  -0.007716  3.882979  -0.008
+C  C98  1  0.61013225  0.72947004  0.25322851  1  -0.244231  -0.51812  -0.007707  3.88294  -0.008
+N  N99  1  0.70887520  0.01921268  0.92061078  1  -0.285291  -0.234886  -0.048888  3.52431  -0.062
+N  N100  1  0.29111637  0.98078174  0.07939217  1  -0.285307  -0.235049  -0.048857  3.524207  -0.062
+N  N101  1  0.76609808  0.10349514  0.95366988  1  -0.285786  -0.14383  -0.00185  3.665835  -0.002
+N  N102  1  0.23388356  0.89650966  0.04634206  1  -0.285613  -0.14364  -0.002211  3.665904  -0.002
+O  O103  1  0.40299183  0.23565055  0.94690851  1  -0.33415  -0.591064  -0.002144  2.298093  -0.004
+O  O104  1  0.59695554  0.76436842  0.05310924  1  -0.334186  -0.59107  -0.000925  2.298572  -0.004
+O  O105  1  0.45512841  0.06791575  0.84410509  1  -0.323809  -0.554066  -0.080782  2.245523  -0.112
+O  O106  1  0.54485468  0.93210226  0.15590948  1  -0.323869  -0.55411  -0.080503  2.245192  -0.112
+O  O107  1  0.36560216  0.53583445  0.86762523  1  -0.303003  -0.50665  0.057211  2.354068  0.078
+O  O108  1  0.63444176  0.46414862  0.13236601  1  -0.30296  -0.506519  -0.056142  2.354162  -0.078
+O  O109  1  0.64342552  0.38257021  0.84195088  1  -0.314175  -0.526917  0.059784  2.384054  0.081
+O  O110  1  0.35659928  0.61740820  0.15807102  1  -0.314148  -0.52696  -0.058516  2.384361  -0.081
+O  O111  1  0.27085256  0.45904709  0.11681471  1  -0.312649  -0.524078  0.055157  2.358338  0.075
+O  O112  1  0.72916831  0.54096708  0.88316895  1  -0.312432  -0.523812  -0.054017  2.358445  -0.075
+O  O113  1  0.55873220  0.30281859  0.08671926  1  -0.308455  -0.53658  0.049698  2.409436  0.067
+O  O114  1  0.44125815  0.69717302  0.91329531  1  -0.308461  -0.536559  -0.048658  2.409565  -0.068

qmof_database/relaxed_structures/qmof-7733b97.cif

@@ -0,0 +1,103 @@
+# generated using pymatgen
+data_ZnH5C19Br4NO5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   14.57227805
+_cell_length_b   16.10290252
+_cell_length_c   17.29551446
+_cell_angle_alpha   90.90941547
+_cell_angle_beta   94.95385321
+_cell_angle_gamma   83.78631636
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH5C19Br4NO5
+_chemical_formula_sum   'Zn2 H10 C38 Br8 N2 O10'
+_cell_volume   4019.49430108
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.40563068  0.51484306  0.50951736  1  1.324346  0  0.688402  0.90585  0  2.397923  0
+Zn  Zn1  1  0.59618180  0.48631746  0.49116347  1  1.324829  0  0.68864  0.906926  0  2.39731  0
+H  H2  1  0.59031454  0.52607493  0.01238316  1  0.06974  0  0.096417  0.10425  0  1.011288  0
+H  H3  1  0.40958685  0.44312276  0.98949572  1  0.06465  0  0.096538  0.106713  0  1.015832  0
+H  H4  1  0.39702883  0.37938264  0.11417528  1  0.110164  0  0.108752  0.126969  0  0.987396  0
+H  H5  1  0.61309537  0.59108619  0.89613302  1  0.086256  0  0.107603  0.125232  0  0.991941  0
+H  H6  1  0.44263586  0.08671270  0.60800756  1  0.09114  0  0.108102  0.113022  0  0.984822  0
+H  H7  1  0.55829775  0.91433154  0.38800084  1  0.075078  0  0.109255  0.113472  0  0.985808  0
+H  H8  1  0.45661817  0.93162769  0.61521623  1  0.059548  0  0.111235  0.115408  0  0.980722  0
+H  H9  1  0.54450063  0.06945834  0.38083739  1  0.098583  0  0.110747  0.115423  0  0.980524  0
+H  H10  1  0.83447897  0.48289668  0.34520812  1  0.113416  0  0.119063  0.063231  0  0.9585  0
+H  H11  1  0.16791971  0.51739885  0.65561091  1  0.077097  0  0.118228  0.062539  0  0.958912  0
+C  C12  1  0.48887221  0.34165132  0.48955989  1  1.655003  0  0.213869  0.660253  0  4.264161  0
+C  C13  1  0.51310960  0.65938102  0.50963277  1  1.666957  0  0.217602  0.666773  0  4.249902  0
+C  C14  1  0.47571969  0.96217972  0.56407988  1  -0.014225  0  -0.079129  -0.118921  0  3.96103  0
+C  C15  1  0.52535352  0.03886850  0.43194928  1  -0.088079  0  -0.078591  -0.119334  0  3.96066  0
+C  C16  1  0.50842223  0.91258448  0.50210914  1  0.109536  0  0.00171  0.126084  0  4.115709  0
+C  C17  1  0.49274529  0.08846216  0.49397615  1  0.135994  0  0.002129  0.128019  0  4.1149  0
+C  C18  1  0.53314561  0.95241068  0.43600350  1  0.019034  0  -0.080488  -0.121677  0  3.969193  0
+C  C19  1  0.46782555  0.04863410  0.55999137  1  -0.015144  0  -0.08026  -0.121592  0  3.965218  0
+C  C20  1  0.51441242  0.82438333  0.50580931  1  -0.49115  0  -0.025958  -0.037595  0  4.086384  0
+C  C21  1  0.48708718  0.17667139  0.49074884  1  -0.46132  0  -0.028669  -0.040295  0  4.084707  0
+C  C22  1  0.48496105  0.25245830  0.48844824  1  0.141099  0  -0.05012  -0.185519  0  3.971849  0
+C  C23  1  0.51686450  0.74862117  0.50901320  1  0.186437  0  -0.050181  -0.187165  0  3.964126  0
+C  C24  1  0.05638413  0.49949636  0.43608028  1  -0.06676  0  0.015176  0.052327  0  3.903635  0
+C  C25  1  0.94570726  0.50200440  0.56479496  1  -0.057585  0  0.014623  0.051973  0  3.90229  0
+C  C26  1  0.09453196  0.50736652  0.51358958  1  0.153861  0  0.023759  -3.1e-05  0  4.029148  0
+C  C27  1  0.90756314  0.49401013  0.48733592  1  0.121035  0  0.02389  0.001756  0  4.026125  0
+C  C28  1  0.04129049  0.50787685  0.57838946  1  0.090556  0  0.006972  -0.015604  0  3.901844  0
+C  C29  1  0.96085236  0.49322109  0.42250909  1  0.019604  0  0.00739  -0.017797  0  3.899625  0
+C  C30  1  0.19090360  0.51666428  0.52537078  1  0.866766  0  0.232165  0.279726  0  3.977567  0
+C  C31  1  0.81109296  0.48506510  0.47558420  1  0.912466  0  0.231667  0.280123  0  3.976609  0
+C  C32  1  0.45385579  0.51486925  0.35178813  1  1.634327  0  0.204534  0.60573  0  4.218346  0
+C  C33  1  0.54695946  0.48112237  0.64849429  1  1.644956  0  0.204696  0.603932  0  4.221786  0
+C  C34  1  0.44167878  0.51347931  0.26408703  1  0.087856  0  -0.022381  -0.098116  0  3.938374  0
+C  C35  1  0.55914750  0.47399285  0.73590154  1  0.051173  0  -0.021872  -0.097388  0  3.937385  0
+C  C36  1  0.46801109  0.57870121  0.22076034  1  -0.054962  0  -0.01707  0.050299  0  3.936003  0
+C  C37  1  0.52782269  0.40709361  0.77363682  1  -0.052928  0  -0.017822  0.049426  0  3.936  0
+C  C38  1  0.47260818  0.57152445  0.14018120  1  -0.067359  0  -0.023583  0.008784  0  3.896242  0
+C  C39  1  0.52313506  0.40746030  0.85436719  1  -0.022271  0  -0.022599  0.009295  0  3.894744  0
+C  C40  1  0.45128000  0.49725754  0.10101685  1  0.041546  0  -0.00857  0.10019  0  4.003613  0
+C  C41  1  0.54961527  0.47642736  0.89939974  1  0.014243  0  -0.007969  0.100357  0  4.004157  0
+C  C42  1  0.41696096  0.43572247  0.14391420  1  -0.002945  0  -0.095146  -0.182293  0  3.961235  0
+C  C43  1  0.58921415  0.53897643  0.86188449  1  0.004621  0  -0.095403  -0.18252  0  3.961249  0
+C  C44  1  0.41274404  0.44370602  0.22367191  1  -0.096823  0  -0.016353  0.096079  0  3.977037  0
+C  C45  1  0.59338279  0.53778407  0.78196110  1  -0.053948  0  -0.01583  0.09776  0  3.974156  0
+C  C46  1  0.46337627  0.47709362  0.01917845  1  -0.066024  0  -0.097574  -0.12396  0  3.990228  0
+C  C47  1  0.53694185  0.49232421  0.98171512  1  0.023469  0  -0.094673  -0.117934  0  3.993498  0
+C  C48  1  0.91018052  0.48699548  0.34372798  1  0.970433  0  0.111056  0.274696  0  3.920491  0
+C  C49  1  0.09220220  0.51332236  0.65720087  1  1.003577  0  0.113182  0.273818  0  3.919627  0
+Br  Br50  1  0.49644094  0.67723695  0.27545319  1  -0.024609  0  0.030688  -0.032971  0  1.465671  0
+Br  Br51  1  0.49244508  0.31594214  0.71104116  1  -0.020726  0  0.034814  -0.029139  0  1.486309  0
+Br  Br52  1  0.64211062  0.62819544  0.73535484  1  -0.053454  0  0.022183  -0.052434  0  1.374856  0
+Br  Br53  1  0.37150044  0.35457540  0.27805308  1  -0.05057  0  0.023454  -0.052301  0  1.384549  0
+Br  Br54  1  0.48524741  0.31280175  0.90222374  1  -0.042864  0  0.023466  -0.063447  0  1.470276  0
+Br  Br55  1  0.50252167  0.66437172  0.08432291  1  -0.045275  0  0.022852  -0.064257  0  1.473927  0
+Br  Br56  1  0.13722426  0.49655836  0.35717656  1  0.131386  0  0.139922  0.079111  0  1.516254  0
+Br  Br57  1  0.86484258  0.50585503  0.64379903  1  0.132142  0  0.136871  0.073594  0  1.524873  0
+N  N58  1  0.73287337  0.47580974  0.46883713  1  -1.142051  0  -0.261053  -0.257421  0  3.075708  0
+N  N59  1  0.26906541  0.52613721  0.53207118  1  -1.114664  0  -0.261576  -0.256651  0  3.07714  0
+O  O60  1  0.41359677  0.38769675  0.49829540  1  -1.148729  0  -0.318447  -0.556813  0  2.290538  0
+O  O61  1  0.58924333  0.61302805  0.50576992  1  -1.139338  0  -0.317969  -0.554898  0  2.280101  0
+O  O62  1  0.56816938  0.36545923  0.48234210  1  -1.128343  0  -0.312045  -0.5316  0  2.266443  0
+O  O63  1  0.43298334  0.63581645  0.51334235  1  -1.139694  0  -0.311435  -0.53266  0  2.261798  0
+O  O64  1  0.38259536  0.52519405  0.38922772  1  -1.144169  0  -0.314485  -0.545194  0  2.315656  0
+O  O65  1  0.61782528  0.46951439  0.61064407  1  -1.14915  0  -0.31339  -0.543927  0  2.315745  0
+O  O66  1  0.53787439  0.50290783  0.37891782  1  -1.149611  0  -0.313246  -0.549347  0  2.333084  0
+O  O67  1  0.46359635  0.50072264  0.62214755  1  -1.157117  0  -0.314297  -0.547778  0  2.327875  0
+O  O68  1  0.94537394  0.48705096  0.28247321  1  -1.024173  0  -0.226353  -0.296056  0  2.135669  0
+O  O69  1  0.05723444  0.51264506  0.71851254  1  -1.026865  0  -0.227114  -0.294505  0  2.135432  0

qmof_database/relaxed_structures/qmof-7a4601d.cif

@@ -0,0 +1,123 @@
+# generated using pymatgen
+data_NiMo2H12C15N3O7
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.22182075
+_cell_length_b   10.91787801
+_cell_length_c   11.22651764
+_cell_angle_alpha   98.65175490
+_cell_angle_beta   87.77280877
+_cell_angle_gamma   106.61797351
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   NiMo2H12C15N3O7
+_chemical_formula_sum   'Ni2 Mo4 H24 C30 N6 O14'
+_cell_volume   838.54561076
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Ni  Ni0  1  0.49999871  0.00000009  0.50000027  1  0.997855  1.872311  2.019437  1.514  1.029437  1.900358  2.397483  1.622  1.107378  1.96921  2.327279  1.712  0.658512  0.967014  1.826152  2.458177  1.532
+Ni  Ni1  1  0.49999844  0.00000253  0.99999962  1  0.94369  -0.064145  2.117113  0.01  0.979248  -0.079812  2.512533  0.002  1.072843  -0.095847  2.425372  -0.003  0.639539  0.917062  -0.049885  2.573382  0.018
+Mo  Mo2  1  0.25378325  0.09007270  0.27420660  1  2.113986  -0.029925  4.164355  -0.028  2.11299  -0.010171  4.739082  -0.01  2.221971  -0.008372  4.699381  -0.009  1.529407  2.033798  -0.0134  4.769444  -0.013
+Mo  Mo3  1  0.74621150  0.90992238  0.72579196  1  2.113981  -0.029927  4.164304  -0.028  2.112978  -0.010172  4.739046  -0.01  2.221954  -0.008375  4.699355  -0.009  1.529395  2.033791  -0.0134  4.769408  -0.013
+Mo  Mo4  1  0.76848890  0.89305254  0.22411077  1  2.129063  0.002613  4.184421  0.009  2.1214  0.011085  4.78308  0.019  2.230346  0.008554  4.736185  0.015  1.493234  2.046541  0.013703  4.814194  0.023
+Mo  Mo5  1  0.23150429  0.10694544  0.77588911  1  2.128961  0.002612  4.184685  0.009  2.121302  0.011085  4.783354  0.019  2.230258  0.008552  4.736451  0.015  1.493145  2.046449  0.013703  4.814467  0.023
+H  H6  1  0.71121351  0.17256469  0.26985984  1  0.095298  -0.000108  0.948895  0.0  0.099967  -6.8e-05  1.018404  0.0  0.102862  -6.9e-05  1.015357  0.0  0.121356  0.097339  -6.3e-05  1.02144  0.0
+H  H7  1  0.28878564  0.82743424  0.73014011  1  0.095324  -0.000108  0.948878  0.0  0.09999  -6.8e-05  1.018383  0.0  0.102857  -6.9e-05  1.01537  0.0  0.121371  0.09736  -6.3e-05  1.021422  0.0
+H  H8  1  0.99072952  0.36319736  0.31462494  1  0.115719  7.8e-05  0.977845  0.0  0.126077  2.4e-05  1.039931  0.0  0.12999  1.9e-05  1.037425  0.0  0.104163  0.123251  1.8e-05  1.041883  0.0
+H  H9  1  0.00926669  0.63680158  0.68538038  1  0.115678  7.9e-05  0.977915  0.0  0.126069  2.4e-05  1.039966  0.0  0.129982  1.9e-05  1.037463  0.0  0.104134  0.123251  1.8e-05  1.041903  0.0
+H  H10  1  0.58995086  0.59558805  0.37012936  1  0.109925  5.4e-05  0.979304  0.0  0.120677  3.1e-05  1.03964  0.0  0.123744  2.5e-05  1.038223  0.0  0.107237  0.118328  3.6e-05  1.04102  0.0
+H  H11  1  0.41004976  0.40440412  0.62986248  1  0.109917  5.4e-05  0.979236  0.0  0.120624  3.1e-05  1.039628  0.0  0.12369  2.5e-05  1.038213  0.0  0.107257  0.118282  3.6e-05  1.041014  0.0
+H  H12  1  0.32452531  0.38969956  0.32226924  1  0.079295  1.1e-05  0.973389  0.0  0.08842  2.8e-05  1.03878  0.0  0.091581  2.3e-05  1.035358  0.0  0.112742  0.086041  1.6e-05  1.041422  0.0
+H  H13  1  0.67547326  0.61029745  0.67772242  1  0.079293  1e-05  0.973345  0.0  0.088428  2.9e-05  1.038723  0.0  0.091588  2.3e-05  1.035302  0.0  0.112769  0.086042  1.6e-05  1.041372  0.0
+H  H14  1  0.46331157  0.74046775  0.35727267  1  0.076586  0.000592  1.003841  0.002  0.081013  0.000425  1.075772  0.001  0.083355  0.000269  1.072651  0.001  0.111616  0.07938  0.000577  1.078013  0.001
+H  H15  1  0.53668334  0.25953410  0.64272595  1  0.076582  0.000593  1.003651  0.002  0.081011  0.000425  1.075601  0.001  0.083356  0.00027  1.072475  0.001  0.11164  0.079375  0.000577  1.077849  0.001
+H  H16  1  0.19965363  0.54372439  0.28515106  1  0.105009  0.000285  0.955369  0.0  0.118624  0.000325  1.010868  0.0  0.121432  0.000233  1.010346  0.0  0.108929  0.116613  0.000406  1.011477  0.0
+H  H17  1  0.80033945  0.45627649  0.71484833  1  0.105048  0.000285  0.955385  0.0  0.118671  0.000325  1.010857  0.0  0.121481  0.000233  1.010331  0.0  0.108979  0.116658  0.000406  1.011471  0.0
+H  H18  1  0.80175595  0.73032302  0.48175891  1  0.107345  0.000425  0.975727  0.0  0.113294  0.000438  1.046505  0.0  0.116689  0.000315  1.045074  0.0  0.106922  0.110904  0.000562  1.047512  0.0
+H  H19  1  0.19823226  0.26967304  0.51824076  1  0.107408  0.000425  0.975625  0.0  0.113249  0.000439  1.046534  0.0  0.116626  0.000315  1.04514  0.0  0.106854  0.110859  0.000562  1.047543  0.0
+H  H20  1  0.08046350  0.92014241  0.53750828  1  0.077261  0.000747  0.969127  0.002  0.079911  0.000531  1.042369  0.001  0.081889  0.00037  1.039815  0.001  0.116827  0.078399  0.000683  1.044395  0.001
+H  H21  1  0.91952142  0.07985559  0.46249081  1  0.077327  0.000747  0.969029  0.002  0.07991  0.000531  1.042373  0.001  0.08189  0.000369  1.039818  0.001  0.116819  0.078397  0.000682  1.044398  0.001
+H  H22  1  0.54522988  0.73225086  0.97566934  1  0.089868  0.000508  0.942088  0.001  0.095531  0.000476  1.009829  0.001  0.096996  0.000392  1.007703  0.001  0.121893  0.094598  0.00052  1.011494  0.001
+H  H23  1  0.45478182  0.26776159  0.02433771  1  0.089897  0.000508  0.942037  0.001  0.095573  0.000476  1.009763  0.001  0.09704  0.000392  1.007636  0.001  0.121895  0.094638  0.00052  1.011429  0.001
+H  H24  1  0.33458293  0.50897633  0.97384532  1  0.111178  0.000229  0.951013  0.0  0.124261  0.00022  1.00588  0.0  0.126782  0.00017  1.005438  0.0  0.110094  0.12258  0.000255  1.006185  0.0
+H  H25  1  0.66543881  0.49103415  0.02616757  1  0.111168  0.00023  0.951039  0.0  0.124183  0.00022  1.005984  0.0  0.126704  0.00017  1.005545  0.0  0.110067  0.122501  0.000255  1.006288  0.0
+H  H26  1  0.84813878  0.66959117  0.01678342  1  0.108256  0.000222  0.971042  0.0  0.116705  0.000203  1.034895  0.0  0.119382  0.000151  1.033998  0.0  0.107743  0.114855  0.000243  1.035663  0.0
+H  H27  1  0.15187767  0.33040870  0.98320754  1  0.108387  0.000223  0.97088  0.0  0.116747  0.000203  1.034854  0.0  0.119424  0.000151  1.033957  0.0  0.107786  0.1149  0.000243  1.035616  0.0
+H  H28  1  0.07834713  0.88274084  0.00721619  1  0.098923  0.000537  0.9477  0.001  0.1028  0.000493  1.015477  0.001  0.104266  0.000403  1.013217  0.001  0.122173  0.102041  0.00054  1.01686  0.001
+H  H29  1  0.92165581  0.11726003  0.99277775  1  0.09893  0.000536  0.947707  0.001  0.102824  0.000493  1.01544  0.001  0.104285  0.000403  1.013189  0.001  0.122191  0.102067  0.00054  1.016818  0.001
+C  C30  1  0.69149346  0.26852921  0.29190248  1  0.155475  0.000694  3.674389  0.001  0.125335  6.5e-05  3.929688  0.0  0.134565  0.000137  3.946038  0.0  0.050655  0.118981  2.2e-05  3.919422  0.0
+C  C31  1  0.30850483  0.73146779  0.70809809  1  0.155516  0.000704  3.674376  0.001  0.125398  6.5e-05  3.929655  0.0  0.134651  0.000137  3.94601  0.0  0.05069  0.119044  2.2e-05  3.919391  0.0
+C  C32  1  0.84750788  0.37740147  0.31750079  1  -0.152679  -0.002843  3.68244  -0.002  -0.171499  -0.000741  3.928202  -0.001  -0.178629  -0.00079  3.948165  -0.001  -0.081014  -0.167014  -0.000917  3.91513  -0.001
+C  C33  1  0.15248835  0.62259457  0.68250768  1  -0.152737  -0.002858  3.682641  -0.002  -0.171624  -0.000743  3.928374  -0.001  -0.178756  -0.00079  3.94833  -0.001  -0.081029  -0.167134  -0.000917  3.915299  -0.001
+C  C34  1  0.81553273  0.49886009  0.34850508  1  0.096907  0.001508  3.756908  0.002  0.107983  0.000246  3.985754  0.001  0.111873  0.000351  4.006192  0.001  0.012827  0.105546  0.00016  3.971896  0.001
+C  C35  1  0.18446273  0.50113692  0.65149731  1  0.097006  0.001516  3.756932  0.002  0.108171  0.000247  3.985651  0.001  0.112063  0.00035  4.006084  0.001  0.012893  0.105731  0.00016  3.971801  0.001
+C  C36  1  0.62369063  0.50405563  0.35052927  1  -0.139235  -0.002802  3.705753  -0.002  -0.156692  -0.000798  3.9487  -0.001  -0.163079  -0.000818  3.968202  -0.001  -0.080473  -0.152639  -0.000887  3.935845  -0.001
+C  C37  1  0.37630017  0.49593656  0.64946715  1  -0.139326  -0.002816  3.70562  -0.002  -0.156766  -0.000799  3.948577  -0.001  -0.163148  -0.000816  3.96807  -0.001  -0.080542  -0.152731  -0.000888  3.935748  -0.001
+C  C38  1  0.47593230  0.39121511  0.32286692  1  0.119486  0.000877  3.732013  0.001  0.092293  0.000143  3.981481  0.0  0.099962  0.000224  3.998928  0.0  0.039703  0.087302  0.000109  3.969718  0.0
+C  C39  1  0.52405985  0.60877998  0.67712633  1  0.119534  0.000886  3.731978  0.001  0.092345  0.000143  3.981434  0.0  0.100013  0.000222  3.998882  0.0  0.039743  0.087362  0.000109  3.969671  0.0
+C  C40  1  0.31457706  0.73260375  0.38401554  1  0.136731  -0.01232  3.682664  -0.01  0.109034  -0.003039  3.936766  -0.003  0.118495  -0.003703  3.953213  -0.003  0.046651  0.102351  -0.00266  3.925445  -0.002
+C  C41  1  0.68542613  0.26739518  0.61598792  1  0.13679  -0.012319  3.682495  -0.01  0.109063  -0.00304  3.936602  -0.003  0.118522  -0.003702  3.95305  -0.003  0.046622  0.102381  -0.00266  3.925282  -0.002
+C  C42  1  0.16624493  0.62264757  0.34503000  1  -0.153077  0.009195  3.690765  0.011  -0.17034  0.002946  3.932235  0.004  -0.178138  0.00285  3.952618  0.004  -0.081513  -0.165328  0.003174  3.918976  0.004
+C  C43  1  0.83375546  0.37735136  0.65497438  1  -0.15318  0.009194  3.690854  0.011  -0.170445  0.002946  3.932331  0.004  -0.178244  0.002849  3.952713  0.004  -0.081578  -0.165427  0.003175  3.919071  0.004
+C  C44  1  0.97593397  0.61627948  0.38096613  1  0.098901  -0.012611  3.760621  -0.01  0.111563  -0.004238  3.987562  -0.003  0.116717  -0.004042  4.007626  -0.003  0.012803  0.107992  -0.004854  3.974158  -0.004
+C  C45  1  0.02406524  0.38371655  0.61903607  1  0.098872  -0.01261  3.7608  -0.01  0.111522  -0.004236  3.987697  -0.003  0.116678  -0.004042  4.00776  -0.003  0.012786  0.107952  -0.004856  3.974294  -0.004
+C  C46  1  0.94486747  0.72583316  0.45129855  1  -0.149709  0.009342  3.692378  0.011  -0.171747  0.003075  3.943703  0.004  -0.179793  0.002942  3.962629  0.004  -0.078427  -0.166638  0.003306  3.931473  0.004
+C  C47  1  0.05512248  0.27416677  0.54869897  1  -0.14965  0.009337  3.692705  0.011  -0.171621  0.003073  3.944072  0.004  -0.179667  0.002941  3.962992  0.004  -0.078327  -0.16651  0.003305  3.931842  0.004
+C  C48  1  0.10029702  0.83312972  0.48431135  1  0.153297  -0.013253  3.68774  -0.011  0.127271  -0.003525  3.9423  -0.003  0.137584  -0.004041  3.95799  -0.004  0.05242  0.119884  -0.003346  3.931652  -0.003
+C  C49  1  0.89969695  0.16687310  0.51568652  1  0.153092  -0.013248  3.687877  -0.011  0.127077  -0.003525  3.942425  -0.003  0.137388  -0.00404  3.958111  -0.004  0.052291  0.119692  -0.003346  3.931773  -0.003
+C  C50  1  0.38924214  0.71298254  0.98413344  1  0.133048  -0.003762  3.682618  -0.003  0.10025  -0.00035  3.948124  0.0  0.109449  -0.000976  3.968608  -0.001  0.051876  0.093772  8.8e-05  3.93413  0.0
+C  C51  1  0.61077061  0.28702894  0.01587078  1  0.132971  -0.003741  3.682391  -0.003  0.100128  -0.000351  3.947905  0.0  0.109326  -0.000976  3.968386  -0.001  0.05182  0.09365  8.8e-05  3.933912  0.0
+C  C52  1  0.26874020  0.58810944  0.98487896  1  -0.149814  0.003554  3.674179  0.004  -0.169103  0.00156  3.922267  0.002  -0.17725  0.001465  3.943834  0.002  -0.078888  -0.163285  0.001626  3.907286  0.002
+C  C53  1  0.73127638  0.41190202  0.01513502  1  -0.14984  0.003536  3.673893  0.004  -0.169062  0.00156  3.922039  0.002  -0.177212  0.001465  3.943604  0.002  -0.078822  -0.163243  0.001626  3.907058  0.002
+C  C54  1  0.06733884  0.56577389  0.99787593  1  0.093807  -0.00369  3.723902  -0.003  0.105398  -0.001105  3.95577  -0.001  0.109601  -0.001338  3.977946  -0.001  0.014246  0.102471  -0.000926  3.940634  -0.001
+C  C55  1  0.93268108  0.43423177  0.00212828  1  0.093998  -0.003668  3.72359  -0.003  0.105538  -0.001105  3.955494  -0.001  0.109739  -0.001338  3.977671  -0.001  0.014222  0.102609  -0.000926  3.940359  -0.001
+C  C56  1  0.00073277  0.67579075  0.00609688  1  -0.145797  0.003446  3.672311  0.004  -0.166714  0.001459  3.921123  0.002  -0.175057  0.001368  3.942289  0.002  -0.076851  -0.16111  0.001557  3.906897  0.002
+C  C57  1  0.99928221  0.32420912  0.99389677  1  -0.146022  0.003428  3.672194  0.004  -0.166895  0.001459  3.92113  0.002  -0.175239  0.001369  3.942297  0.002  -0.076975  -0.161293  0.001556  3.906909  0.002
+C  C58  1  0.12936765  0.79760018  0.00323563  1  0.148141  -0.003996  3.643426  -0.003  0.120367  -0.00048  3.899415  -0.001  0.130214  -0.001138  3.918298  -0.001  0.05763  0.113294  1.4e-05  3.886599  0.0
+C  C59  1  0.87064270  0.20240550  0.99676514  1  0.14812  -0.003973  3.643378  -0.003  0.120334  -0.000481  3.899324  -0.001  0.130179  -0.001139  3.918206  -0.001  0.05765  0.113259  1.4e-05  3.886513  0.0
+N  N60  1  0.50849528  0.27523536  0.29451966  1  -0.355701  -0.002572  3.353408  -0.002  -0.29827  -0.000931  3.612975  -0.001  -0.319928  -0.000897  3.63779  -0.001  -0.350725  -0.283625  -0.001152  3.596355  -0.001
+N  N61  1  0.49150288  0.72476069  0.70547187  1  -0.355707  -0.002584  3.353551  -0.002  -0.298306  -0.000931  3.613141  -0.001  -0.319961  -0.000898  3.637943  -0.001  -0.350782  -0.283658  -0.001153  3.596518  -0.001
+N  N62  1  0.28301967  0.83617042  0.45361374  1  -0.28987  0.058673  3.306356  0.087  -0.247132  0.035681  3.583031  0.054  -0.274006  0.028812  3.600784  0.045  -0.330672  -0.226918  0.04104  3.570069  0.06
+N  N63  1  0.71696804  0.16382468  0.54638846  1  -0.289773  0.058669  3.306208  0.087  -0.246928  0.035681  3.582768  0.054  -0.273799  0.028811  3.600521  0.045  -0.330547  -0.226715  0.041037  3.56981  0.06
+N  N64  1  0.32197201  0.81729838  0.99372570  1  -0.258078  0.033325  3.263869  0.046  -0.216001  0.023376  3.542367  0.032  -0.250141  0.020161  3.566324  0.028  -0.310077  -0.191566  0.024667  3.525226  0.033
+N  N65  1  0.67803718  0.18271117  0.00627740  1  -0.25805  0.033308  3.263609  0.046  -0.215873  0.023373  3.542003  0.032  -0.250013  0.020158  3.565962  0.028  -0.310061  -0.191438  0.024664  3.52486  0.033
+O  O66  1  0.39057135  0.03956481  0.15151560  1  -0.809033  -0.02389  1.839902  -0.019  -0.827662  -0.016501  2.190309  -0.012  -0.877396  -0.014929  2.174919  -0.01  -0.549688  -0.791615  -0.016504  2.199829  -0.012
+O  O67  1  0.60942829  0.96043219  0.84848585  1  -0.809083  -0.023887  1.839906  -0.019  -0.827714  -0.016499  2.190313  -0.012  -0.877446  -0.014926  2.174924  -0.01  -0.549697  -0.791662  -0.016502  2.199819  -0.012
+O  O68  1  0.32758768  0.09202300  0.42442627  1  -0.796101  0.047533  1.652253  0.073  -0.809123  0.027083  1.967569  0.041  -0.851812  0.02032  1.954951  0.031  -0.539272  -0.775754  0.033757  1.975459  0.05
+O  O69  1  0.67240230  0.90797402  0.57557440  1  -0.796087  0.047529  1.652272  0.073  -0.809074  0.027082  1.967548  0.041  -0.851795  0.020322  1.954996  0.031  -0.53923  -0.775703  0.033755  1.975436  0.05
+O  O70  1  0.03239753  0.93630669  0.26198091  1  -0.938147  -0.000619  1.783784  0.0  -0.919986  -6e-05  2.090684  0.001  -0.963884  -0.000222  2.079688  0.0  -0.608814  -0.889185  0.000119  2.098069  0.001
+O  O71  1  0.96759650  0.06369323  0.73801924  1  -0.938037  -0.000617  1.783709  0.0  -0.919908  -5.9e-05  2.090673  0.001  -0.963787  -0.000223  2.079641  0.0  -0.608773  -0.889108  0.000119  2.098057  0.001
+O  O72  1  0.64118297  0.96554643  0.33851374  1  -0.842466  0.035164  1.712058  0.055  -0.848237  0.023115  2.040992  0.035  -0.890104  0.017237  2.025286  0.027  -0.550133  -0.817348  0.02922  2.051136  0.044
+O  O73  1  0.35881158  0.03445155  0.66148701  1  -0.842467  0.035167  1.712076  0.055  -0.848234  0.023117  2.041  0.035  -0.890103  0.017238  2.025293  0.027  -0.550139  -0.817332  0.029221  2.051118  0.044
+O  O74  1  0.74071738  0.94413761  0.08706832  1  -0.801246  0.002547  1.580754  0.003  -0.803551  -0.00015  1.883988  0.0  -0.840242  -0.000953  1.8653  -0.001  -0.543592  -0.779692  0.001223  1.897406  0.001
+O  O75  1  0.25928124  0.05586326  0.91293101  1  -0.801255  0.002547  1.580886  0.003  -0.803566  -0.00015  1.884141  0.0  -0.840263  -0.000954  1.865456  -0.001  -0.543585  -0.779705  0.001223  1.897557  0.001
+O  O76  1  0.12658362  0.19931791  0.25545391  1  -0.761901  -0.01115  1.471297  -0.011  -0.761492  -0.005411  1.739868  -0.006  -0.792377  -0.004073  1.729908  -0.004  -0.543767  -0.73916  -0.007073  1.746943  -0.007
+O  O77  1  0.87341517  0.80068006  0.74454412  1  -0.761873  -0.011148  1.471284  -0.011  -0.761478  -0.00541  1.739894  -0.006  -0.79236  -0.00407  1.729931  -0.004  -0.543763  -0.739161  -0.007072  1.746996  -0.007
+O  O78  1  0.67062249  0.72603467  0.20619993  1  -0.781467  0.007299  1.436737  0.011  -0.767976  0.004266  1.693283  0.007  -0.798018  0.002891  1.682307  0.005  -0.558245  -0.747449  0.006014  1.70076  0.009
+O  O79  1  0.32936799  0.27396332  0.79379820  1  -0.781443  0.0073  1.436744  0.011  -0.767969  0.004266  1.693302  0.007  -0.798016  0.00289  1.682329  0.005  -0.558217  -0.747443  0.006014  1.700784  0.009

qmof_database/relaxed_structures/qmof-7da92ed.cif

@@ -0,0 +1,101 @@
+# generated using pymatgen
+data_Ag2H3C7NO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.96143483
+_cell_length_b   9.96140641
+_cell_length_c   10.63685809
+_cell_angle_alpha   108.18496237
+_cell_angle_beta   108.18515044
+_cell_angle_gamma   100.30270931
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ag2H3C7NO4
+_chemical_formula_sum   'Ag8 H12 C28 N4 O16'
+_cell_volume   906.97447012
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Ag  Ag0  1  0.89186504  0.26309107  0.42364066  1  0.580565  0  0.406811  0.4207  0  1.892129  0
+Ag  Ag1  1  0.51020714  0.21105337  0.14093904  1  0.598233  0  0.408952  0.371917  0  2.07765  0
+Ag  Ag2  1  0.73690575  0.10813820  0.07635527  1  0.581797  0  0.406832  0.420735  0  1.892101  0
+Ag  Ag3  1  0.78894800  0.48979445  0.35906183  1  0.598709  0  0.40893  0.371883  0  2.077647  0
+Ag  Ag4  1  0.10813957  0.73690524  0.57635446  1  0.581793  0  0.406828  0.420707  0  1.892161  0
+Ag  Ag5  1  0.48979310  0.78894798  0.85906475  1  0.598244  0  0.408965  0.371906  0  2.077664  0
+Ag  Ag6  1  0.26308894  0.89186151  0.92364265  1  0.580598  0  0.406841  0.420749  0  1.892078  0
+Ag  Ag7  1  0.21105443  0.51020438  0.64093527  1  0.59866  0  0.408952  0.371912  0  2.077677  0
+H  H8  1  0.23399779  0.24234542  0.23919291  1  0.11581  0  0.123265  0.104228  0  0.975766  0
+H  H9  1  0.09545801  0.59958406  0.14952998  1  0.151096  0  0.119445  0.133898  0  0.976359  0
+H  H10  1  0.41739272  0.43136395  0.01078977  1  0.14206  0  0.115926  0.095734  0  1.047223  0
+H  H11  1  0.75765269  0.76601550  0.26080515  1  0.115835  0  0.123234  0.104192  0  0.975695  0
+H  H12  1  0.40040746  0.90454246  0.35046712  1  0.150884  0  0.119416  0.133881  0  0.976325  0
+H  H13  1  0.56864202  0.58262012  0.48920950  1  0.141966  0  0.115908  0.095704  0  1.047291  0
+H  H14  1  0.76601237  0.75765252  0.76080620  1  0.115806  0  0.123241  0.104191  0  0.975713  0
+H  H15  1  0.90454327  0.40041126  0.85046953  1  0.150911  0  0.119432  0.133911  0  0.976328  0
+H  H16  1  0.58261865  0.56864386  0.98920975  1  0.141947  0  0.115883  0.095678  0  1.047321  0
+H  H17  1  0.24233989  0.23399415  0.73919600  1  0.115709  0  0.123268  0.104227  0  0.975679  0
+H  H18  1  0.59958274  0.09545063  0.64953319  1  0.150876  0  0.119432  0.133901  0  0.976367  0
+H  H19  1  0.43136157  0.41738433  0.51079147  1  0.141951  0  0.115893  0.095668  0  1.047261  0
+C  C20  1  0.23858389  0.32342340  0.19039840  1  0.498368  0  0.059963  0.086108  0  3.876326  0
+C  C21  1  0.14906880  0.41626055  0.19901560  1  0.051816  0  -0.008942  -0.057689  0  3.93268  0
+C  C22  1  0.04562131  0.40293202  0.27368360  1  1.567895  0  0.200237  0.560986  0  4.218666  0
+C  C23  1  0.15998922  0.52235908  0.13919154  1  -0.054294  0  -0.046292  -0.04245  0  3.862637  0
+C  C24  1  0.25664785  0.52880143  0.06885106  1  0.016368  0  -0.009456  -0.073814  0  3.948306  0
+C  C25  1  0.33982334  0.42943378  0.06333556  1  0.476767  0  0.054974  0.087995  0  3.873618  0
+C  C26  1  0.28059925  0.64188426  0.00518735  1  1.570771  0  0.200889  0.567398  0  4.198632  0
+C  C27  1  0.67658226  0.76143147  0.30960797  1  0.498278  0  0.059967  0.086112  0  3.876509  0
+C  C28  1  0.58373155  0.85093173  0.30098213  1  0.052012  0  -0.008954  -0.05772  0  3.932803  0
+C  C29  1  0.59706659  0.95438172  0.22631847  1  1.568396  0  0.200213  0.560957  0  4.218683  0
+C  C30  1  0.47763652  0.84001365  0.36081524  1  -0.054304  0  -0.046227  -0.042398  0  3.862689  0
+C  C31  1  0.47119552  0.74335629  0.43114725  1  0.016465  0  -0.009505  -0.073814  0  3.948411  0
+C  C32  1  0.57056836  0.66018381  0.43666737  1  0.47687  0  0.054938  0.087939  0  3.873503  0
+C  C33  1  0.35811865  0.71940327  0.49481677  1  1.570738  0  0.200892  0.567401  0  4.198682  0
+C  C34  1  0.76143299  0.67658287  0.80960886  1  0.498316  0  0.059961  0.086143  0  3.876539  0
+C  C35  1  0.85093246  0.58373265  0.80098328  1  0.052051  0  -0.008924  -0.057683  0  3.932829  0
+C  C36  1  0.95438001  0.59706648  0.72631590  1  1.568348  0  0.200195  0.560878  0  4.218699  0
+C  C37  1  0.84001543  0.47764040  0.86081675  1  -0.054319  0  -0.046269  -0.042492  0  3.86272  0
+C  C38  1  0.74335459  0.47119845  0.93114917  1  0.016313  0  -0.009472  -0.073715  0  3.948237  0
+C  C39  1  0.66018470  0.57057305  0.93667022  1  0.476849  0  0.054904  0.0879  0  3.873476  0
+C  C40  1  0.71939987  0.35811570  0.99481288  1  1.570742  0  0.200953  0.567432  0  4.198652  0
+C  C41  1  0.32341362  0.23857598  0.69039445  1  0.498423  0  0.05995  0.086061  0  3.876359  0
+C  C42  1  0.41626094  0.14906838  0.69901809  1  0.051702  0  -0.008962  -0.057672  0  3.932381  0
+C  C43  1  0.40293031  0.04561759  0.77368374  1  1.568225  0  0.200278  0.560988  0  4.218638  0
+C  C44  1  0.52235813  0.15998287  0.63918644  1  -0.054213  0  -0.04628  -0.042482  0  3.86253  0
+C  C45  1  0.52879807  0.25664414  0.56885057  1  0.016591  0  -0.009408  -0.07376  0  3.948284  0
+C  C46  1  0.42942743  0.33981517  0.56333348  1  0.476791  0  0.05495  0.08802  0  3.873496  0
+C  C47  1  0.64187822  0.28059285  0.50518262  1  1.570968  0  0.20091  0.567453  0  4.198572  0
+N  N48  1  0.33334678  0.33046892  0.12462167  1  -1.22861  0  -0.333996  -0.200914  0  3.53629  0
+N  N49  1  0.66953430  0.66666447  0.37537636  1  -1.228336  0  -0.333898  -0.200809  0  3.536215  0
+N  N50  1  0.66666457  0.66953678  0.87537723  1  -1.228365  0  -0.333887  -0.200843  0  3.536157  0
+N  N51  1  0.33046268  0.33334226  0.62462334  1  -1.228479  0  -0.333946  -0.200861  0  3.536358  0
+O  O52  1  0.03652034  0.29538492  0.31567461  1  -1.114934  0  -0.328822  -0.521439  0  2.415717  0
+O  O53  1  0.97697379  0.49839015  0.28846861  1  -1.117412  0  -0.320327  -0.51727  0  2.444749  0
+O  O54  1  0.21272386  0.73889726  0.02126537  1  -1.114585  0  -0.318129  -0.468205  0  2.297253  0
+O  O55  1  0.37017885  0.63205316  0.94211366  1  -1.140892  0  -0.324525  -0.547199  0  2.4069  0
+O  O56  1  0.70460634  0.96347962  0.18432084  1  -1.115391  0  -0.328809  -0.5214  0  2.415683  0
+O  O57  1  0.50160763  0.02303075  0.21153241  1  -1.117485  0  -0.320299  -0.517258  0  2.444699  0
+O  O58  1  0.26109523  0.78727670  0.47873012  1  -1.114618  0  -0.318174  -0.468244  0  2.297115  0
+O  O59  1  0.36794628  0.62982145  0.55788263  1  -1.140855  0  -0.324465  -0.547146  0  2.407083  0
+O  O60  1  0.96348200  0.70460648  0.68432030  1  -1.115392  0  -0.328829  -0.521419  0  2.415783  0
+O  O61  1  0.02302526  0.50160345  0.71153162  1  -1.117471  0  -0.320311  -0.517206  0  2.444602  0
+O  O62  1  0.78727743  0.26109912  0.97873069  1  -1.11457  0  -0.318194  -0.468271  0  2.297166  0
+O  O63  1  0.62982138  0.36794712  0.05788135  1  -1.140873  0  -0.324471  -0.547147  0  2.407019  0
+O  O64  1  0.29538614  0.03651943  0.81567718  1  -1.115024  0  -0.328866  -0.52147  0  2.415688  0
+O  O65  1  0.49838709  0.97697107  0.78847366  1  -1.117431  0  -0.320333  -0.517254  0  2.444881  0
+O  O66  1  0.73889496  0.21271639  0.52126268  1  -1.114584  0  -0.31813  -0.468193  0  2.297153  0
+O  O67  1  0.63204955  0.37018177  0.44211947  1  -1.141074  0  -0.324528  -0.547256  0  2.406843  0

qmof_database/relaxed_structures/qmof-80e9570.cif

@@ -0,0 +1,147 @@
+# generated using pymatgen
+data_ZnH19C26N5O6
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.60729989
+_cell_length_b   11.30197556
+_cell_length_c   12.77270000
+_cell_angle_alpha   66.58748102
+_cell_angle_beta   76.09279240
+_cell_angle_gamma   84.81773064
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH19C26N5O6
+_chemical_formula_sum   'Zn2 H38 C52 N10 O12'
+_cell_volume   1235.36550448
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.09511856  0.46182227  0.80082665  1  1.243808  0  0.692274  0.748416  0  2.378127  0
+Zn  Zn1  1  0.90488567  0.53818312  0.19917084  1  1.243927  0  0.692276  0.748376  0  2.378257  0
+H  H2  1  0.99837001  0.23971477  0.44543608  1  0.537916  0  0.310708  0.281477  0  0.988259  0
+H  H3  1  0.00163414  0.76027615  0.55456651  1  0.537997  0  0.310726  0.281506  0  0.988254  0
+H  H4  1  0.61873370  0.49588941  0.78767536  1  0.091865  0  0.106753  0.115319  0  1.014023  0
+H  H5  1  0.38125662  0.50411887  0.21231972  1  0.0918  0  0.106746  0.115326  0  1.013907  0
+H  H6  1  0.95334255  0.18180873  0.26879914  1  0.540591  0  0.306455  0.287577  0  1.011394  0
+H  H7  1  0.04665407  0.81818123  0.73120515  1  0.540513  0  0.306432  0.287476  0  1.011478  0
+H  H8  1  0.28566785  0.69668326  0.93952722  1  0.066163  0  0.099894  0.106315  0  1.036173  0
+H  H9  1  0.71433105  0.30332599  0.06047380  1  0.065944  0  0.099884  0.106278  0  1.036204  0
+H  H10  1  0.33929077  0.81261586  0.04711181  1  0.061797  0  0.094124  0.137266  0  0.998514  0
+H  H11  1  0.66071657  0.18737313  0.95289871  1  0.061905  0  0.094112  0.137258  0  0.998535  0
+H  H12  1  0.48444766  0.92151366  0.95887481  1  0.048078  0  0.088987  0.121749  0  1.015835  0
+H  H13  1  0.51555647  0.07847630  0.04114770  1  0.04775  0  0.088917  0.121656  0  1.015918  0
+H  H14  1  0.50794515  0.78633946  0.08536450  1  0.05796  0  0.09436  0.142066  0  0.998772  0
+H  H15  1  0.49206428  0.21363989  0.91464591  1  0.058143  0  0.094367  0.14212  0  0.998863  0
+H  H16  1  0.72713568  0.76526589  0.91788553  1  0.063702  0  0.095656  0.095765  0  1.05323  0
+H  H17  1  0.27287279  0.23473082  0.08211112  1  0.063626  0  0.095628  0.095646  0  1.053311  0
+H  H18  1  0.94109650  0.33750305  0.70189959  1  0.16962  0  0.122881  0.111405  0  1.027747  0
+H  H19  1  0.05889913  0.66249848  0.29810786  1  0.169732  0  0.122903  0.111422  0  1.027792  0
+H  H20  1  0.32715385  0.53770873  0.58049822  1  0.12077  0  0.119234  0.096762  0  0.998599  0
+H  H21  1  0.67284176  0.46228895  0.41949885  1  0.121125  0  0.119198  0.096699  0  0.998399  0
+H  H22  1  0.38647322  0.48717400  0.39860537  1  0.146168  0  0.113181  0.125572  0  1.005218  0
+H  H23  1  0.61352981  0.51281114  0.60140338  1  0.146198  0  0.113194  0.125639  0  1.005134  0
+H  H24  1  0.21831961  0.34377903  0.37974776  1  0.123614  0  0.110563  0.114423  0  1.045244  0
+H  H25  1  0.78168132  0.65621286  0.62025899  1  0.123808  0  0.110583  0.11443  0  1.045195  0
+H  H26  1  0.64049216  0.01925702  0.73619199  1  0.1065  0  0.114529  0.123995  0  0.99753  0
+H  H27  1  0.35951627  0.98073391  0.26381140  1  0.10699  0  0.114483  0.123924  0  0.997538  0
+H  H28  1  0.53508401  0.86111034  0.68124325  1  0.102146  0  0.10825  0.105736  0  1.007748  0
+H  H29  1  0.46493296  0.13887480  0.31876767  1  0.102208  0  0.108238  0.105808  0  1.007597  0
+H  H30  1  0.63296861  0.86309756  0.47734422  1  0.118457  0  0.111147  0.120534  0  1.001371  0
+H  H31  1  0.36703441  0.13688565  0.52266755  1  0.118182  0  0.111124  0.120457  0  1.001435  0
+H  H32  1  0.95403958  0.33224430  0.05448902  1  0.15444  0  0.124097  0.119271  0  1.018582  0
+H  H33  1  0.04594318  0.66775723  0.94550745  1  0.154708  0  0.124134  0.119278  0  1.018545  0
+H  H34  1  0.08788410  0.93440985  0.16526475  1  0.155417  0  0.113203  0.130895  0  1.019554  0
+H  H35  1  0.91213407  0.06559458  0.83473448  1  0.155186  0  0.113214  0.130928  0  1.019712  0
+H  H36  1  0.22704697  0.98545271  0.95855140  1  0.105203  0  0.110684  0.114686  0  1.014898  0
+H  H37  1  0.77297657  0.01455268  0.04144652  1  0.105215  0  0.110699  0.114675  0  1.015  0
+H  H38  1  0.23024766  0.21005114  0.81153939  1  0.139678  0  0.123028  0.103769  0  0.996502  0
+H  H39  1  0.76975445  0.78995715  0.18846139  1  0.139663  0  0.123029  0.103864  0  0.996477  0
+C  C40  1  0.84543299  0.60425497  0.80741469  1  1.572476  0  0.206754  0.576994  0  4.212509  0
+C  C41  1  0.15456796  0.39574077  0.19258052  1  1.57311  0  0.206797  0.576809  0  4.212578  0
+C  C42  1  0.69017743  0.63024886  0.84667884  1  -0.020608  0  -0.019242  -0.026142  0  4.019333  0
+C  C43  1  0.30982251  0.36975556  0.15331429  1  -0.021216  0  -0.019265  -0.026086  0  4.019256  0
+C  C44  1  0.58760082  0.56762209  0.82580204  1  0.001286  0  -0.085463  -0.135965  0  3.971062  0
+C  C45  1  0.41239377  0.43238426  0.17419373  1  0.001747  0  -0.085499  -0.135995  0  3.970927  0
+C  C46  1  0.44264015  0.59721149  0.85325045  1  -0.06095  0  -0.022552  -0.028405  0  4.013558  0
+C  C47  1  0.55735663  0.40280258  0.14674377  1  -0.060548  0  -0.022576  -0.028456  0  4.013337  0
+C  C48  1  0.33780092  0.53673199  0.81950415  1  1.53673  0  0.195867  0.558742  0  4.221122  0
+C  C49  1  0.66219585  0.46328014  0.18049232  1  1.536534  0  0.195883  0.558693  0  4.221234  0
+C  C50  1  0.39968944  0.68039887  0.91221829  1  0.010443  0  -0.084474  -0.153566  0  3.913082  0
+C  C51  1  0.60030520  0.31961423  0.08777823  1  0.010608  0  -0.084421  -0.153392  0  3.912983  0
+C  C52  1  0.50085151  0.73819210  0.93986287  1  0.030435  0  -0.009231  0.169474  0  3.98064  0
+C  C53  1  0.49915807  0.26181040  0.06013468  1  0.030194  0  -0.009238  0.169374  0  3.980858  0
+C  C54  1  0.45540012  0.81938166  0.01113242  1  -0.098861  0  -0.239111  -0.418285  0  3.952482  0
+C  C55  1  0.54461042  0.18060444  0.98888246  1  -0.098671  0  -0.238996  -0.418191  0  3.952676  0
+C  C56  1  0.64668718  0.71689483  0.90143331  1  -0.128123  0  -0.087106  -0.155282  0  3.912851  0
+C  C57  1  0.35332024  0.28310670  0.09856575  1  -0.127991  0  -0.087122  -0.155206  0  3.91285  0
+C  C58  1  0.03852110  0.36745884  0.63381181  1  0.472485  0  0.043375  -0.012579  0  3.876536  0
+C  C59  1  0.96147665  0.63253884  0.36619114  1  0.471825  0  0.043359  -0.012546  0  3.876551  0
+C  C60  1  0.25512555  0.48194129  0.56341909  1  0.468179  0  0.04369  0.081099  0  3.932086  0
+C  C61  1  0.74487865  0.51805928  0.43658246  1  0.467954  0  0.043752  0.081303  0  3.931895  0
+C  C62  1  0.28757268  0.45161139  0.46481127  1  -0.042917  0  -0.078067  -0.105196  0  3.966985  0
+C  C63  1  0.71242935  0.54838532  0.53519202  1  -0.04301  0  -0.078149  -0.105488  0  3.96694  0
+C  C64  1  0.19336178  0.37365672  0.45321658  1  -0.028544  0  -0.066949  -0.124714  0  3.911297  0
+C  C65  1  0.80664345  0.62633710  0.54678715  1  -0.028567  0  -0.066938  -0.124558  0  3.911028  0
+C  C66  1  0.06522833  0.33068615  0.53786260  1  0.405233  0  0.109944  0.216981  0  3.999652  0
+C  C67  1  0.93477267  0.66931538  0.46213528  1  0.405078  0  0.109938  0.216949  0  3.999695  0
+C  C68  1  0.85380116  0.18859960  0.60279478  1  1.396237  0  0.243007  0.439616  0  4.115971  0
+C  C69  1  0.14618704  0.81141447  0.39720100  1  1.395985  0  0.243072  0.439654  0  4.11575  0
+C  C70  1  0.78758071  0.09770439  0.56844690  1  0.510404  0  0.115706  0.109559  0  4.002318  0
+C  C71  1  0.21242026  0.90229328  0.43154763  1  0.510333  0  0.115782  0.109872  0  4.001951  0
+C  C72  1  0.67740205  0.01477252  0.65034639  1  -0.014189  0  -0.066355  -0.114943  0  3.901604  0
+C  C73  1  0.32260957  0.98521551  0.34965509  1  -0.015213  0  -0.06638  -0.115025  0  3.901307  0
+C  C74  1  0.61981857  0.92806444  0.61903394  1  -0.081086  0  -0.062369  -0.020374  0  3.95254  0
+C  C75  1  0.38020484  0.07192070  0.38097191  1  -0.081234  0  -0.062299  -0.02042  0  3.952254  0
+C  C76  1  0.67335128  0.92804130  0.50746635  1  0.028537  0  -0.072185  -0.129019  0  3.925897  0
+C  C77  1  0.32665178  0.07194770  0.49253868  1  0.029418  0  -0.072153  -0.128809  0  3.925915  0
+C  C78  1  0.78359992  0.01471756  0.43144464  1  0.470943  0  0.117277  0.118888  0  3.987336  0
+C  C79  1  0.21640210  0.98527722  0.56855620  1  0.470953  0  0.117174  0.118606  0  3.987345  0
+C  C80  1  0.84385647  0.01393656  0.31138921  1  1.426525  0  0.237448  0.444808  0  4.143677  0
+C  C81  1  0.15613278  0.98607269  0.68861043  1  1.426645  0  0.237345  0.444783  0  4.143606  0
+C  C82  1  0.01528687  0.25343535  0.03668040  1  0.468772  0  0.048986  -0.004182  0  3.864034  0
+C  C83  1  0.98469588  0.74656426  0.96331127  1  0.468245  0  0.048884  -0.004219  0  3.864138  0
+C  C84  1  0.01121775  0.13024810  0.12535610  1  0.392309  0  0.103643  0.203251  0  4.018012  0
+C  C85  1  0.98877142  0.86974958  0.87463743  1  0.39177  0  0.103748  0.203215  0  4.018143  0
+C  C86  1  0.08777731  0.03089203  0.09800523  1  -0.047367  0  -0.063496  -0.115916  0  3.904137  0
+C  C87  1  0.91222799  0.96911240  0.90199241  1  -0.046653  0  -0.06356  -0.116041  0  3.90442  0
+C  C88  1  0.16700289  0.05945165  0.98424485  1  0.010314  0  -0.079091  -0.110724  0  3.997367  0
+C  C89  1  0.83301209  0.94055759  0.01575248  1  0.010375  0  -0.079198  -0.110708  0  3.997681  0
+C  C90  1  0.16913868  0.18463480  0.90113109  1  0.436687  0  0.047721  0.080017  0  3.939075  0
+C  C91  1  0.83086770  0.81537155  0.09886802  1  0.43645  0  0.047752  0.079844  0  3.939411  0
+N  N92  1  0.13331427  0.43944317  0.64577504  1  -1.269373  0  -0.330773  -0.217208  0  3.632705  0
+N  N93  1  0.86668563  0.56055547  0.35422483  1  -1.268855  0  -0.330769  -0.217284  0  3.632703  0
+N  N94  1  0.97351111  0.25222046  0.52346589  1  -1.285722  0  -0.385835  -0.3633  0  3.59318  0
+N  N95  1  0.02648989  0.74778204  0.47653164  1  -1.285903  0  -0.385883  -0.363434  0  3.593289  0
+N  N96  1  0.83998891  0.09789916  0.46118992  1  -1.185256  0  -0.300369  -0.285017  0  3.340206  0
+N  N97  1  0.16000244  0.90210237  0.53880500  1  -1.185177  0  -0.300331  -0.285036  0  3.339783  0
+N  N98  1  0.93600334  0.11281438  0.23935585  1  -1.27201  0  -0.39742  -0.38233  0  3.599743  0
+N  N99  1  0.06398582  0.88718137  0.76064072  1  -1.27201  0  -0.397393  -0.382131  0  3.599473  0
+N  N100  1  0.09359572  0.27918915  0.92737384  1  -1.262077  0  -0.332862  -0.215621  0  3.607312  0
+N  N101  1  0.90639562  0.72081238  0.07262265  1  -1.261542  0  -0.332835  -0.215511  0  3.60735  0
+O  O102  1  0.88383746  0.48546062  0.84701665  1  -1.159493  0  -0.322732  -0.530305  0  2.297489  0
+O  O103  1  0.11615710  0.51453995  0.15298507  1  -1.159473  0  -0.322805  -0.530246  0  2.297377  0
+O  O104  1  0.92794119  0.69621466  0.73548663  1  -1.210889  0  -0.322151  -0.581818  0  2.240014  0
+O  O105  1  0.07205761  0.30377916  0.26449556  1  -1.211491  0  -0.322119  -0.581746  0  2.240217  0
+O  O106  1  0.37949153  0.45766946  0.77189458  1  -1.181666  0  -0.32918  -0.568997  0  2.137648  0
+O  O107  1  0.62049992  0.54234943  0.22809578  1  -1.181157  0  -0.329207  -0.569051  0  2.137762  0
+O  O108  1  0.20432892  0.57162160  0.84033446  1  -1.164714  0  -0.335039  -0.544826  0  2.30998  0
+O  O109  1  0.79566572  0.42839247  0.15966642  1  -1.165233  0  -0.334964  -0.544701  0  2.310061  0
+O  O110  1  0.80314444  0.19974383  0.69731242  1  -1.132883  0  -0.282502  -0.465374  0  2.139788  0
+O  O111  1  0.19683420  0.80028277  0.30267677  1  -1.132598  0  -0.282561  -0.465437  0  2.139658  0
+O  O112  1  0.80866570  0.92900647  0.28401469  1  -1.145196  0  -0.298874  -0.492326  0  2.139575  0
+O  O113  1  0.19130319  0.07100567  0.71597586  1  -1.145257  0  -0.298712  -0.492165  0  2.139981  0

qmof_database/relaxed_structures/qmof-87aed19.cif

@@ -0,0 +1,223 @@
+# generated using pymatgen
+data_Gd2MnH32C36N6(ClO8)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.38360316
+_cell_length_b   15.56662412
+_cell_length_c   18.27693955
+_cell_angle_alpha   89.99988110
+_cell_angle_beta   90.87339650
+_cell_angle_gamma   89.99994085
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Gd2MnH32C36N6(ClO8)2
+_chemical_formula_sum   'Gd4 Mn2 H64 C72 N12 Cl4 O32'
+_cell_volume   2669.42108725
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Gd  Gd0  1  0.20116160  0.42082981  0.50334082  1  2.209656  8.3e-05  1.483506  2.102027  7.3e-05  2.191818  0.0
+Gd  Gd1  1  0.29883908  0.92083291  0.99666232  1  2.209727  8.3e-05  1.483474  2.101983  7.3e-05  2.191904  0.0
+Gd  Gd2  1  0.79884015  0.57916519  0.49666515  1  2.209746  8.3e-05  1.483448  2.101856  7.3e-05  2.19214  0.0
+Gd  Gd3  1  0.70115839  0.07917045  0.00333651  1  2.209754  8.3e-05  1.483536  2.102004  7.3e-05  2.191835  0.0
+Mn  Mn4  1  0.99999526  0.49999763  0.00000656  1  1.393972  4.524428  0.51014  0.659027  4.663897  2.554948  4.425
+Mn  Mn5  1  0.49999811  0.00000374  0.49999904  1  1.393993  4.524429  0.51014  0.659059  4.663902  2.554891  4.425
+H  H6  1  0.06196149  0.16511539  0.02202639  1  0.134069  0.000473  0.113159  0.119245  0.000243  1.0491  0.0
+H  H7  1  0.43803373  0.66511138  0.47796806  1  0.134031  0.000473  0.113166  0.119226  0.000243  1.049126  0.0
+H  H8  1  0.93803596  0.83488924  0.97797025  1  0.133998  0.000473  0.113141  0.11919  0.000243  1.049125  0.0
+H  H9  1  0.56196479  0.33488555  0.52202805  1  0.13407  0.000473  0.11316  0.119246  0.000243  1.049119  0.0
+H  H10  1  0.47958238  0.47763084  0.41784297  1  0.676982  3e-06  0.312871  0.433049  4e-06  0.883114  0.0
+H  H11  1  0.02041124  0.97763576  0.08215693  1  0.67734  3e-06  0.312835  0.43306  4e-06  0.883091  0.0
+H  H12  1  0.52041082  0.52236352  0.58215638  1  0.677311  3e-06  0.312809  0.433005  4e-06  0.883178  0.0
+H  H13  1  0.97958409  0.02236695  0.91784298  1  0.676956  3e-06  0.312846  0.433029  4e-06  0.88313  0.0
+H  H14  1  0.42927555  0.38117130  0.39981125  1  0.625383  1e-05  0.332881  0.41951  -1e-06  0.86754  0.0
+H  H15  1  0.07072144  0.88117486  0.10018830  1  0.625399  1e-05  0.332867  0.419498  -1e-06  0.867587  0.0
+H  H16  1  0.57071978  0.61882498  0.60018647  1  0.625452  1e-05  0.332809  0.419352  -1e-06  0.86777  0.0
+H  H17  1  0.92927922  0.11882850  0.89981056  1  0.625372  1e-05  0.332886  0.419482  -1e-06  0.867584  0.0
+H  H18  1  0.46034895  0.29296520  0.98354235  1  0.087867  0.001205  0.113308  0.124058  0.000873  1.015119  0.0
+H  H19  1  0.03965193  0.79296127  0.51645555  1  0.088044  0.001205  0.113306  0.12407  0.000873  1.015109  0.0
+H  H20  1  0.53965170  0.70704265  0.01645486  1  0.088043  0.001205  0.113293  0.124056  0.000873  1.01511  0.0
+H  H21  1  0.96035407  0.20703887  0.48354498  1  0.087968  0.001205  0.113314  0.124116  0.000873  1.015096  0.0
+H  H22  1  0.25215387  0.23219486  0.46166974  1  0.615818  0.000843  0.282708  0.38721  0.000492  0.941737  0.0
+H  H23  1  0.24784019  0.73220038  0.03833006  1  0.61593  0.000844  0.282712  0.387283  0.000492  0.941653  0.0
+H  H24  1  0.74783295  0.76779115  0.53833231  1  0.616053  0.000843  0.282655  0.387136  0.000492  0.941881  0.0
+H  H25  1  0.75215940  0.26780040  0.96166879  1  0.615946  0.000843  0.282726  0.387257  0.000492  0.941694  0.0
+H  H26  1  0.16627333  0.26918564  0.39418647  1  0.638029  8e-06  0.28068  0.341633  5e-05  1.022523  0.0
+H  H27  1  0.33372706  0.76918902  0.10581385  1  0.638069  8e-06  0.280689  0.341668  5e-05  1.022445  0.0
+H  H28  1  0.83371989  0.73080936  0.60581726  1  0.638457  8e-06  0.2807  0.341609  5e-05  1.022522  0.0
+H  H29  1  0.66627680  0.23081304  0.89418503  1  0.638092  8e-06  0.280691  0.341653  5e-05  1.022476  0.0
+H  H30  1  0.32606066  0.43356220  0.98328794  1  0.14313  0.001141  0.104823  0.083141  0.000435  1.038975  0.001
+H  H31  1  0.17394106  0.93355819  0.51671464  1  0.143215  0.001141  0.104847  0.083145  0.000435  1.039032  0.001
+H  H32  1  0.67393788  0.56644372  0.01671364  1  0.143119  0.001141  0.104837  0.083129  0.000435  1.039099  0.001
+H  H33  1  0.82606600  0.06643938  0.48328590  1  0.143176  0.001141  0.104835  0.083144  0.000434  1.038976  0.001
+H  H34  1  0.58279031  0.44377019  0.71135552  1  0.066347  2.9e-05  0.11039  0.116335  1.6e-05  1.010375  0.0
+H  H35  1  0.91720705  0.94377436  0.78864365  1  0.066304  2.8e-05  0.110378  0.116308  1.6e-05  1.010303  0.0
+H  H36  1  0.41720715  0.55622866  0.28864221  1  0.066355  2.9e-05  0.110375  0.116317  1.6e-05  1.010392  0.0
+H  H37  1  0.08279466  0.05622899  0.21135247  1  0.066264  2.8e-05  0.110374  0.11626  1.6e-05  1.010385  0.0
+H  H38  1  0.94431437  0.31144743  0.02473409  1  0.136412  0.001271  0.103965  0.084914  0.000684  1.06527  0.0
+H  H39  1  0.55568588  0.81144301  0.47526608  1  0.136378  0.00127  0.103921  0.084843  0.000683  1.065379  0.0
+H  H40  1  0.05568523  0.68855657  0.97526695  1  0.136386  0.00127  0.10393  0.084865  0.000683  1.065358  0.0
+H  H41  1  0.44431689  0.18855392  0.52472896  1  0.136466  0.001271  0.103926  0.084833  0.000684  1.06522  0.0
+H  H42  1  0.22005914  0.46017003  0.26396338  1  0.119094  0.00061  0.113262  0.122825  0.000327  0.997054  0.0
+H  H43  1  0.27993773  0.96017313  0.23604040  1  0.118928  0.00061  0.113227  0.122791  0.000327  0.996957  0.0
+H  H44  1  0.77994688  0.53982625  0.73604207  1  0.119048  0.000609  0.113267  0.122811  0.000327  0.997002  0.0
+H  H45  1  0.72006188  0.03982508  0.76396173  1  0.119095  0.00061  0.113218  0.122782  0.000327  0.996963  0.0
+H  H46  1  0.20674011  0.46398092  0.12561523  1  0.106539  0.001496  0.113486  0.084879  0.000737  1.017623  0.0
+H  H47  1  0.29325675  0.96398175  0.37438800  1  0.106394  0.001496  0.113478  0.084856  0.000737  1.017621  0.0
+H  H48  1  0.79326271  0.53601600  0.87438911  1  0.106447  0.001495  0.113491  0.084843  0.000737  1.017673  0.0
+H  H49  1  0.70674712  0.03601518  0.62561361  1  0.106338  0.001495  0.11349  0.084895  0.000737  1.017649  0.0
+H  H50  1  0.77274734  0.51948972  0.26540478  1  0.114732  0.000623  0.111448  0.123859  0.000334  1.006148  0.0
+H  H51  1  0.72724811  0.01948927  0.23459697  1  0.1148  0.000623  0.11147  0.123907  0.000334  1.006162  0.0
+H  H52  1  0.22725548  0.48051170  0.73460066  1  0.114761  0.000623  0.111482  0.123884  0.000334  1.006169  0.0
+H  H53  1  0.27274934  0.98051216  0.76539912  1  0.114838  0.000623  0.111477  0.123939  0.000334  1.006142  0.0
+H  H54  1  0.77300140  0.50975368  0.12714392  1  0.117069  0.001237  0.114915  0.082126  0.000643  1.013766  0.001
+H  H55  1  0.72699727  0.00974903  0.37285896  1  0.11708  0.001237  0.114919  0.082137  0.000643  1.013804  0.001
+H  H56  1  0.22700143  0.49024775  0.87286261  1  0.117059  0.001236  0.114899  0.082124  0.000643  1.013918  0.001
+H  H57  1  0.27300765  0.99024983  0.62713883  1  0.117202  0.001236  0.114917  0.082137  0.000643  1.013895  0.001
+H  H58  1  0.31943753  0.21799944  0.69476548  1  0.11368  4.3e-05  0.116048  0.130731  -0.0  0.987769  0.0
+H  H59  1  0.18056348  0.71800371  0.80523201  1  0.11415  4.3e-05  0.116054  0.130764  -0.0  0.987659  0.0
+H  H60  1  0.68056420  0.78199813  0.30523502  1  0.114076  4.3e-05  0.116046  0.130742  -0.0  0.987744  0.0
+H  H61  1  0.81943716  0.28199900  0.19476192  1  0.113652  4.3e-05  0.116019  0.130719  -0.0  0.987783  0.0
+H  H62  1  0.68662295  0.38267713  0.82903768  1  0.122105  0.000305  0.107244  0.078886  3.8e-05  1.029841  0.0
+H  H63  1  0.81337133  0.88267972  0.67096268  1  0.122027  0.000305  0.107242  0.07887  3.8e-05  1.029839  0.0
+H  H64  1  0.31337452  0.61732558  0.17096224  1  0.122104  0.000305  0.107245  0.078875  3.8e-05  1.029874  0.0
+H  H65  1  0.18662506  0.11732235  0.32903451  1  0.122142  0.000305  0.107241  0.078927  3.8e-05  1.029799  0.0
+H  H66  1  0.43082611  0.16736850  0.81381173  1  0.087875  6e-05  0.114929  0.082648  4.8e-05  1.012291  0.0
+H  H67  1  0.06916968  0.66737249  0.68618800  1  0.087964  6e-05  0.114971  0.082705  4.8e-05  1.012295  0.0
+H  H68  1  0.56917563  0.83263100  0.18618987  1  0.087872  6e-05  0.114948  0.082679  4.8e-05  1.012293  0.0
+H  H69  1  0.93082564  0.33262958  0.31380753  1  0.087958  6e-05  0.114965  0.082642  4.8e-05  1.012314  0.0
+C  C70  1  0.12251135  0.22386737  0.01419102  1  -0.017115  -0.000558  -0.079795  -0.140453  -0.001  3.946784  -0.001
+C  C71  1  0.37748591  0.72386209  0.48580498  1  -0.017354  -0.000558  -0.079781  -0.140437  -0.000999  3.946613  -0.001
+C  C72  1  0.87748718  0.77613920  0.98580673  1  -0.016502  -0.000558  -0.079791  -0.140382  -0.000999  3.946608  -0.001
+C  C73  1  0.62251581  0.27613420  0.51419114  1  -0.01719  -0.000559  -0.079757  -0.140441  -0.000999  3.946856  -0.001
+C  C74  1  0.34556683  0.29471962  0.99160725  1  0.067029  -0.000123  -0.074838  -0.131421  -0.000418  3.930102  0.0
+C  C75  1  0.15443405  0.79471628  0.50839010  1  0.066674  -0.000122  -0.074916  -0.13152  -0.000417  3.930257  0.0
+C  C76  1  0.65443382  0.70528630  0.00838996  1  0.066702  -0.000122  -0.074879  -0.131469  -0.000417  3.930223  0.0
+C  C77  1  0.84557087  0.20528322  0.49160824  1  0.06671  -0.000123  -0.074928  -0.131687  -0.000418  3.930343  0.0
+C  C78  1  0.27180080  0.37224384  0.99107118  1  0.432341  0.006669  0.042926  0.076759  0.005215  3.944975  0.005
+C  C79  1  0.22820101  0.87224174  0.50892822  1  0.432392  0.006665  0.042912  0.076732  0.005214  3.944984  0.005
+C  C80  1  0.72819879  0.62775951  0.00892766  1  0.432539  0.006666  0.042952  0.076775  0.005215  3.94501  0.005
+C  C81  1  0.77180604  0.12775840  0.49106958  1  0.433174  0.006666  0.042984  0.076938  0.005215  3.94507  0.005
+C  C82  1  0.33971976  0.13276921  0.00285550  1  1.588814  0.000264  0.242721  0.660366  0.000169  4.151632  0.0
+C  C83  1  0.16027553  0.63276596  0.49714120  1  1.588874  0.000264  0.242788  0.660518  0.000169  4.151732  0.0
+C  C84  1  0.66027770  0.86723864  0.99714170  1  1.588462  0.000264  0.242798  0.66057  0.000169  4.151782  0.0
+C  C85  1  0.83971769  0.36723290  0.50286198  1  1.58849  0.000264  0.242778  0.66059  0.000169  4.151472  0.0
+C  C86  1  0.26884351  0.21898638  0.00266863  1  -0.124683  0.005772  0.002667  0.005608  0.004376  3.942563  0.004
+C  C87  1  0.23115482  0.71898502  0.49732793  1  -0.123964  0.005768  0.00269  0.005604  0.004373  3.942759  0.004
+C  C88  1  0.73115821  0.78101697  0.99732859  1  -0.12458  0.00577  0.002666  0.005585  0.004374  3.942754  0.004
+C  C89  1  0.76884797  0.28101577  0.50267039  1  -0.123984  0.005772  0.002648  0.005594  0.004376  3.942732  0.004
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+C  C91  1  0.05661783  0.83472463  0.80553523  1  -0.045291  3.9e-05  0.004439  0.015414  1.5e-05  3.943952  0.0
+C  C92  1  0.55661875  0.66527794  0.30553626  1  -0.045213  3.9e-05  0.004449  0.015452  1.5e-05  3.943956  0.0
+C  C93  1  0.94338387  0.16527937  0.19445981  1  -0.044937  3.9e-05  0.004461  0.015433  1.5e-05  3.944015  0.0
+C  C94  1  0.54719228  0.38211647  0.73254291  1  -0.021471  9.2e-05  -0.077212  -0.141432  5e-05  3.936931  0.0
+C  C95  1  0.95280839  0.88211874  0.76745586  1  -0.021102  9.2e-05  -0.077163  -0.141368  5e-05  3.93679  0.0
+C  C96  1  0.45280945  0.61788367  0.26745486  1  -0.021049  9.2e-05  -0.077199  -0.141484  5e-05  3.937071  0.0
+C  C97  1  0.04719226  0.11788461  0.23254026  1  -0.02136  9.2e-05  -0.07711  -0.141238  5e-05  3.936816  0.0
+C  C98  1  0.99789341  0.49194546  0.27424047  1  -0.022702  0.007582  0.00502  0.007315  0.005841  3.943906  0.005
+C  C99  1  0.50210334  0.99195132  0.22576374  1  -0.02291  0.007581  0.00493  0.007286  0.00584  3.943969  0.005
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+C  C102  1  0.00357675  0.49221933  0.35669345  1  1.635452  0.000337  0.23586  0.643158  0.00022  4.177789  0.0
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+C  C104  1  0.99643353  0.50777246  0.64331313  1  1.63542  0.000336  0.235871  0.643214  0.00022  4.17762  0.0
+C  C105  1  0.50357208  0.00777377  0.85668962  1  1.63531  0.000337  0.235821  0.643074  0.00022  4.177826  0.0
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+C  C111  1  0.44223664  0.80393723  0.48542777  1  0.494168  0.006862  0.043285  0.086754  0.005719  3.929328  0.004
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+C  C114  1  0.12075432  0.47413845  0.23477892  1  -0.032009  -0.000924  -0.077926  -0.143225  -0.001296  3.955075  -0.001
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+C  C116  1  0.87924849  0.52585912  0.76522542  1  -0.031922  -0.000923  -0.077888  -0.143249  -0.001294  3.954945  -0.001
+C  C117  1  0.62075815  0.02585809  0.73477621  1  -0.031978  -0.000924  -0.077866  -0.143145  -0.001296  3.955021  -0.001
+C  C118  1  0.11288195  0.47428051  0.15890661  1  0.439927  0.008414  0.048693  0.089308  0.006528  3.950359  0.005
+C  C119  1  0.38711595  0.97428200  0.34109661  1  0.439912  0.008412  0.048646  0.089242  0.006527  3.950313  0.005
+C  C120  1  0.88712193  0.52571770  0.84109938  1  0.4396  0.008408  0.048681  0.089394  0.006524  3.95023  0.005
+C  C121  1  0.61288685  0.02571814  0.65890445  1  0.43996  0.008411  0.048629  0.089168  0.006526  3.950453  0.005
+C  C122  1  0.87027502  0.50648241  0.23577745  1  -0.045476  -0.000736  -0.075906  -0.140085  -0.001113  3.932802  -0.001
+C  C123  1  0.62972366  0.00648580  0.26422598  1  -0.04534  -0.000735  -0.075916  -0.14013  -0.001113  3.932891  -0.001
+C  C124  1  0.12972887  0.49351708  0.76422909  1  -0.045329  -0.000734  -0.075788  -0.139886  -0.001111  3.932624  -0.001
+C  C125  1  0.37027807  0.99351755  0.73577288  1  -0.045244  -0.000735  -0.07591  -0.140166  -0.001112  3.932868  -0.001
+C  C126  1  0.87061148  0.50226451  0.15970605  1  0.489938  0.008902  0.053171  0.095533  0.007007  3.939214  0.006
+C  C127  1  0.62938507  0.00226514  0.34029683  1  0.489644  0.0089  0.053212  0.095492  0.007006  3.939365  0.006
+C  C128  1  0.12939242  0.49773563  0.84030213  1  0.489536  0.008896  0.053121  0.09536  0.007003  3.939422  0.006
+C  C129  1  0.37061558  0.99773693  0.65970038  1  0.489259  0.008901  0.053172  0.095476  0.007006  3.939458  0.006
+C  C130  1  0.40007575  0.25593824  0.72359116  1  -0.017465  7.9e-05  -0.074119  -0.137237  9e-06  3.928749  0.0
+C  C131  1  0.09992414  0.75594392  0.77640899  1  -0.017616  7.9e-05  -0.074054  -0.137199  9e-06  3.928599  0.0
+C  C132  1  0.59992598  0.74405869  0.27640989  1  -0.01766  7.9e-05  -0.074064  -0.137212  9e-06  3.92868  0.0
+C  C133  1  0.90007650  0.24405943  0.22358604  1  -0.017265  7.9e-05  -0.074116  -0.137315  1e-05  3.928697  0.0
+C  C134  1  0.60513057  0.34839616  0.79718226  1  0.499948  0.00032  0.046323  0.085239  0.000262  3.952564  0.0
+C  C135  1  0.89486696  0.84839991  0.70281763  1  0.500386  0.00032  0.046273  0.085157  0.000262  3.952588  0.0
+C  C136  1  0.39487009  0.65160463  0.20281659  1  0.499944  0.00032  0.046283  0.085219  0.000262  3.952654  0.0
+C  C137  1  0.10512942  0.15160345  0.29717846  1  0.500364  0.00032  0.046202  0.084987  0.000262  3.952524  0.0
+C  C138  1  0.46242621  0.22792757  0.78892582  1  0.495113  6.3e-05  0.047404  0.083916  2.2e-05  3.977025  0.0
+C  C139  1  0.03757053  0.72793088  0.71107326  1  0.494952  6.3e-05  0.047251  0.083664  2.2e-05  3.976954  0.0
+C  C140  1  0.53757552  0.77207257  0.21107468  1  0.494938  6.3e-05  0.047339  0.083776  2.2e-05  3.976839  0.0
+C  C141  1  0.96242692  0.27207247  0.28892284  1  0.495313  6.3e-05  0.047344  0.083914  2.2e-05  3.976618  0.0
+N  N142  1  0.13015531  0.37711641  0.00208829  1  -1.297116  0.04913  -0.317564  -0.226748  0.032409  3.508122  0.017
+N  N143  1  0.36984489  0.87711303  0.49791129  1  -1.296993  0.049119  -0.317489  -0.226597  0.032403  3.507922  0.017
+N  N144  1  0.86984322  0.62288695  0.99791110  1  -1.296945  0.049115  -0.31749  -0.226626  0.032403  3.507901  0.017
+N  N145  1  0.63016002  0.12288390  0.50208431  1  -1.297816  0.049122  -0.317577  -0.226878  0.03241  3.508198  0.017
+N  N146  1  0.98998420  0.48793257  0.12174494  1  -1.262566  0.049888  -0.316242  -0.216742  0.032262  3.52149  0.016
+N  N147  1  0.51001362  0.98793356  0.37825819  1  -1.262353  0.049879  -0.316215  -0.216616  0.032258  3.521429  0.016
+N  N148  1  0.01001969  0.51206564  0.87826160  1  -1.262118  0.049866  -0.316194  -0.216631  0.032259  3.52153  0.016
+N  N149  1  0.48999024  0.01206915  0.62174124  1  -1.2621  0.049871  -0.316171  -0.216573  0.032259  3.521618  0.016
+N  N150  1  0.56426814  0.27238993  0.82482578  1  -1.231954  0.00023  -0.296222  -0.221396  0.000129  3.391654  0.0
+N  N151  1  0.93572847  0.77239308  0.67517424  1  -1.232306  0.00023  -0.296184  -0.221258  0.000129  3.391657  0.0
+N  N152  1  0.43573359  0.72761021  0.17517417  1  -1.231923  0.00023  -0.296207  -0.221311  0.000129  3.391529  0.0
+N  N153  1  0.06426792  0.22760899  0.32482240  1  -1.232595  0.00023  -0.296178  -0.221282  0.000128  3.391432  0.0
+Cl  Cl154  1  0.76412216  0.41498129  0.98542921  1  -0.745701  0.081197  -0.326103  -0.574345  0.063256  1.033939  0.039
+Cl  Cl155  1  0.73586141  0.91498174  0.51457212  1  -0.745695  0.081206  -0.326085  -0.574307  0.063263  1.033933  0.039
+Cl  Cl156  1  0.23586360  0.58501885  0.01457502  1  -0.745695  0.081198  -0.326092  -0.574315  0.06326  1.033951  0.039
+Cl  Cl157  1  0.26412113  0.08502097  0.48542607  1  -0.745741  0.081195  -0.326091  -0.574324  0.063253  1.033946  0.039
+O  O158  1  0.11201809  0.45694636  0.38602480  1  -1.191307  0.001057  -0.386499  -0.65825  0.000796  2.300696  0.001
+O  O159  1  0.38798198  0.95694904  0.11397792  1  -1.191242  0.001057  -0.386482  -0.658198  0.000796  2.300648  0.001
+O  O160  1  0.88798898  0.54303901  0.61397683  1  -1.191151  0.001056  -0.386422  -0.658173  0.000796  2.300671  0.001
+O  O161  1  0.61201976  0.04304147  0.88602478  1  -1.191065  0.001057  -0.386478  -0.658203  0.000796  2.300702  0.001
+O  O162  1  0.25873365  0.06764400  0.00388161  1  -1.186577  0.000704  -0.390404  -0.64295  0.00053  2.287923  0.001
+O  O163  1  0.24125751  0.56764263  0.49612010  1  -1.186645  0.000704  -0.390416  -0.642973  0.00053  2.288079  0.001
+O  O164  1  0.74126598  0.93235807  0.99612435  1  -1.186301  0.000704  -0.390374  -0.643006  0.00053  2.288147  0.001
+O  O165  1  0.75872717  0.43235622  0.50388084  1  -1.186557  0.000704  -0.390393  -0.643016  0.00053  2.287984  0.001
+O  O166  1  0.41586667  0.42969495  0.43238757  1  -1.269143  6.2e-05  -0.624828  -0.841777  3.2e-05  2.048223  0.0
+O  O167  1  0.08413237  0.92970051  0.06761300  1  -1.269515  6.2e-05  -0.624768  -0.841776  3.2e-05  2.048234  0.0
+O  O168  1  0.58412759  0.57029940  0.56761015  1  -1.269564  6.2e-05  -0.624693  -0.841591  3.2e-05  2.048501  0.0
+O  O169  1  0.91586616  0.07030413  0.93238694  1  -1.269119  6.2e-05  -0.624801  -0.841727  3.2e-05  2.04825  0.0
+O  O170  1  0.89950083  0.52620840  0.38899518  1  -1.19324  0.000865  -0.385404  -0.666555  0.00065  2.335653  0.001
+O  O171  1  0.60049356  0.02622052  0.11100929  1  -1.193212  0.000864  -0.385358  -0.666462  0.000649  2.335781  0.001
+O  O172  1  0.10052013  0.47378660  0.61101530  1  -1.193309  0.000864  -0.385469  -0.666633  0.000649  2.335542  0.001
+O  O173  1  0.39948898  0.97378925  0.88898890  1  -1.193327  0.000865  -0.385365  -0.666484  0.000649  2.335643  0.001
+O  O174  1  0.40426587  0.44128429  0.60001589  1  -1.199054  7.9e-05  -0.341086  -0.624975  5.6e-05  2.238521  0.0
+O  O175  1  0.09573476  0.94128710  0.89998393  1  -1.199169  7.9e-05  -0.341068  -0.624934  5.6e-05  2.238679  0.0
+O  O176  1  0.59573585  0.55870942  0.39998023  1  -1.199266  7.9e-05  -0.341089  -0.624956  5.6e-05  2.238531  0.0
+O  O177  1  0.90425844  0.05871368  0.10001487  1  -1.199203  7.9e-05  -0.341083  -0.624962  5.6e-05  2.23854  0.0
+O  O178  1  0.23514937  0.28654515  0.43513160  1  -1.281403  0.001186  -0.636113  -0.850445  0.000743  2.108313  0.001
+O  O179  1  0.26484460  0.78654996  0.06486919  1  -1.281526  0.001187  -0.63612  -0.850515  0.000743  2.108198  0.001
+O  O180  1  0.76483640  0.71344600  0.56487536  1  -1.282072  0.001186  -0.636058  -0.850245  0.000743  2.108373  0.001
+O  O181  1  0.73516032  0.21345404  0.93512750  1  -1.281578  0.001187  -0.636122  -0.850458  0.000743  2.108238  0.001
+O  O182  1  0.29026234  0.31626366  0.59040640  1  -1.177701  0.000139  -0.374388  -0.617904  2.7e-05  2.18331  0.0
+O  O183  1  0.20974276  0.81626894  0.90959149  1  -1.177896  0.000139  -0.374368  -0.617913  2.7e-05  2.183401  0.0
+O  O184  1  0.70973939  0.68372942  0.40959520  1  -1.177792  0.000139  -0.374366  -0.617889  2.7e-05  2.18329  0.0
+O  O185  1  0.79026001  0.18373569  0.09040410  1  -1.177894  0.000139  -0.374448  -0.617952  2.7e-05  2.183201  0.0
+O  O186  1  0.47464716  0.13160321  0.00183977  1  -1.17767  0.000731  -0.406299  -0.688786  0.000517  2.365351  0.001
+O  O187  1  0.02534811  0.63160518  0.49815365  1  -1.177713  0.000731  -0.406315  -0.688846  0.000517  2.365403  0.001
+O  O188  1  0.52535558  0.86840143  0.99814925  1  -1.177687  0.000731  -0.406316  -0.68886  0.000517  2.365449  0.001
+O  O189  1  0.97464621  0.36840331  0.50185829  1  -1.177449  0.000731  -0.406294  -0.688835  0.000517  2.365298  0.001

qmof_database/relaxed_structures/qmof-882de91.cif

@@ -0,0 +1,105 @@
+# generated using pymatgen
+data_CdH8C14(SN2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.91645745
+_cell_length_b   8.91646199
+_cell_length_c   10.75611197
+_cell_angle_alpha   68.69105020
+_cell_angle_beta   68.69082773
+_cell_angle_gamma   70.82689957
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH8C14(SN2)2
+_chemical_formula_sum   'Cd2 H16 C28 S4 N8'
+_cell_volume   722.97177737
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cd  Cd0  1  0.88837604  0.11162609  0.75000131  1  0  0.965184  0  2.028208  0  0  0.782635  0  2.500715  0  0  0.827869  0  2.462155  0  0  0.738853  0.751687  0  2.526559  0
+Cd  Cd1  1  0.11162441  0.88837504  0.25000025  1  0  0.965174  0  2.028206  0  0  0.78263  0  2.5007  0  0  0.827867  0  2.462136  0  0  0.738852  0.751687  0  2.526547  0
+H  H2  1  0.95384084  0.35809694  0.88481060  1  0  0.079656  0  0.931567  0  0  0.091001  0  0.989928  0  0  0.092934  0  0.988471  0  0  0.115745  0.089666  0  0.990925  0
+H  H3  1  0.64190733  0.04615930  0.61519223  1  0  0.079638  0  0.931563  0  0  0.091002  0  0.989918  0  0  0.092947  0  0.988447  0  0  0.11573  0.089668  0  0.990914  0
+H  H4  1  0.04616363  0.64190794  0.11518309  1  0  0.079603  0  0.931688  0  0  0.090928  0  0.990071  0  0  0.092874  0  0.988597  0  0  0.115699  0.089593  0  0.991066  0
+H  H5  1  0.35809879  0.95383814  0.38480595  1  0  0.079661  0  0.931594  0  0  0.091003  0  0.989952  0  0  0.092938  0  0.988492  0  0  0.11573  0.08967  0  0.99095  0
+H  H6  1  0.81701075  0.63055697  0.94281301  1  0  0.102301  0  0.956514  0  0  0.110746  0  1.018451  0  0  0.113754  0  1.018177  0  0  0.101617  0.108778  0  1.018396  0
+H  H7  1  0.36944824  0.18299332  0.55718989  1  0  0.102268  0  0.956507  0  0  0.110692  0  1.018472  0  0  0.113714  0  1.018183  0  0  0.101577  0.108726  0  1.018417  0
+H  H8  1  0.18299462  0.36944912  0.05718283  1  0  0.102306  0  0.956557  0  0  0.110731  0  1.018509  0  0  0.113758  0  1.018214  0  0  0.101611  0.108764  0  1.018454  0
+H  H9  1  0.63055492  0.81700659  0.44280937  1  0  0.102246  0  0.956517  0  0  0.110685  0  1.018469  0  0  0.113698  0  1.018189  0  0  0.101576  0.108717  0  1.018413  0
+H  H10  1  0.54542663  0.78534105  0.89411844  1  0  0.095373  0  0.960303  0  0  0.101808  0  1.032213  0  0  0.104753  0  1.030413  0  0  0.096152  0.099465  0  1.033986  0
+H  H11  1  0.21466338  0.45457618  0.60588382  1  0  0.095387  0  0.960301  0  0  0.10183  0  1.032202  0  0  0.10477  0  1.030401  0  0  0.09617  0.099488  0  1.033976  0
+H  H12  1  0.45457476  0.21466133  0.10588061  1  0  0.095387  0  0.960314  0  0  0.101791  0  1.032246  0  0  0.104755  0  1.030431  0  0  0.096152  0.099447  0  1.034021  0
+H  H13  1  0.78534006  0.54542250  0.39411480  1  0  0.095369  0  0.960288  0  0  0.101818  0  1.032173  0  0  0.104751  0  1.030395  0  0  0.09616  0.099475  0  1.033947  0
+H  H14  1  0.31784633  0.80377416  0.80078787  1  0  0.105765  0  0.972843  0  0  0.117031  0  1.031751  0  0  0.119123  0  1.031936  0  0  0.101577  0.115231  0  1.032214  0
+H  H15  1  0.19622862  0.68215481  0.69921386  1  0  0.105796  0  0.972796  0  0  0.117041  0  1.031731  0  0  0.119131  0  1.03192  0  0  0.101571  0.115244  0  1.032192  0
+H  H16  1  0.68214987  0.19622451  0.19921475  1  0  0.105735  0  0.972856  0  0  0.116979  0  1.031799  0  0  0.11907  0  1.031983  0  0  0.101555  0.115181  0  1.032259  0
+H  H17  1  0.80377000  0.31784387  0.30078618  1  0  0.105781  0  0.972817  0  0  0.117031  0  1.031747  0  0  0.119121  0  1.031934  0  0  0.101576  0.115235  0  1.032206  0
+C  C18  1  0.81606060  0.94464439  0.10013424  1  0  0.29486  0  4.035364  0  0  0.27353  0  4.340557  0  0  0.29561  0  4.354595  0  0  0.146217  0.258777  0  4.330803  0
+C  C19  1  0.05534827  0.18393976  0.39986802  1  0  0.294853  0  4.035473  0  0  0.273528  0  4.34066  0  0  0.295604  0  4.354701  0  0  0.146253  0.258772  0  4.330914  0
+C  C20  1  0.18394005  0.05535057  0.89986910  1  0  0.294837  0  4.035609  0  0  0.273508  0  4.340805  0  0  0.295587  0  4.354843  0  0  0.146214  0.258753  0  4.331052  0
+C  C21  1  0.94464377  0.81606139  0.60013325  1  0  0.294835  0  4.035408  0  0  0.273501  0  4.340611  0  0  0.295578  0  4.354657  0  0  0.146189  0.258746  0  4.330855  0
+C  C22  1  0.83554509  0.43043523  0.86466981  1  0  0.146245  0  3.697613  0  0  0.114836  0  3.953085  0  0  0.122814  0  3.970174  0  0  0.054774  0.109837  0  3.94096  0
+C  C23  1  0.56956410  0.16445653  0.63533246  1  0  0.146219  0  3.697447  0  0  0.114773  0  3.952952  0  0  0.122743  0  3.970043  0  0  0.054782  0.109776  0  3.94083  0
+C  C24  1  0.16445752  0.56956717  0.13532609  1  0  0.146269  0  3.697662  0  0  0.114877  0  3.953117  0  0  0.122847  0  3.970206  0  0  0.054828  0.109881  0  3.940992  0
+C  C25  1  0.43043638  0.83554462  0.36466630  1  0  0.146252  0  3.69761  0  0  0.114861  0  3.953061  0  0  0.122837  0  3.970149  0  0  0.054825  0.109862  0  3.940942  0
+C  C26  1  0.75907272  0.58171222  0.89712972  1  0  -0.10968  0  3.74492  0  0  -0.123293  0  3.999993  0  0  -0.130068  0  4.021639  0  0  -0.083964  -0.119252  0  3.985166  0
+C  C27  1  0.41829108  0.24092944  0.60287340  1  0  -0.109573  0  3.744826  0  0  -0.123146  0  3.999897  0  0  -0.129936  0  4.021537  0  0  -0.083912  -0.119107  0  3.985079  0
+C  C28  1  0.24093230  0.41829018  0.10286546  1  0  -0.109697  0  3.745008  0  0  -0.123289  0  4.000059  0  0  -0.130082  0  4.021706  0  0  -0.083987  -0.119249  0  3.985239  0
+C  C29  1  0.58171115  0.75906924  0.39712557  1  0  -0.109535  0  3.744765  0  0  -0.123137  0  3.999819  0  0  -0.129915  0  4.021459  0  0  -0.083884  -0.119096  0  3.984998  0
+C  C30  1  0.60956122  0.66793600  0.86921816  1  0  -0.034311  0  3.664491  0  0  -0.059868  0  3.913849  0  0  -0.057776  0  3.931883  0  0  -0.063258  -0.060989  0  3.902184  0
+C  C31  1  0.33206547  0.39044205  0.63078086  1  0  -0.034325  0  3.664413  0  0  -0.059907  0  3.913741  0  0  -0.057807  0  3.931782  0  0  -0.063263  -0.061031  0  3.90208  0
+C  C32  1  0.39043927  0.33206517  0.13077873  1  0  -0.034236  0  3.664495  0  0  -0.059759  0  3.913818  0  0  -0.057687  0  3.931849  0  0  -0.063178  -0.06088  0  3.902162  0
+C  C33  1  0.66793437  0.60955664  0.36921696  1  0  -0.034347  0  3.66455  0  0  -0.059921  0  3.913895  0  0  -0.057826  0  3.931931  0  0  -0.063291  -0.061044  0  3.902231  0
+C  C34  1  0.53724436  0.60310373  0.80879937  1  0  0.022012  0  3.795783  0  0  0.040209  0  4.025628  0  0  0.037761  0  4.050162  0  0  -0.002398  0.041364  0  4.009024  0
+C  C35  1  0.39690188  0.46275650  0.69120287  1  0  0.021937  0  3.795642  0  0  0.040188  0  4.025432  0  0  0.03774  0  4.049964  0  0  -0.002453  0.041341  0  4.008831  0
+C  C36  1  0.46275584  0.39689866  0.19119911  1  0  0.021922  0  3.795757  0  0  0.040129  0  4.025578  0  0  0.037681  0  4.050117  0  0  -0.00245  0.041286  0  4.008979  0
+C  C37  1  0.60309915  0.53724217  0.30879832  1  0  0.021944  0  3.795873  0  0  0.040178  0  4.025675  0  0  0.037731  0  4.050206  0  0  -0.002473  0.041334  0  4.009076  0
+C  C38  1  0.38224749  0.68552096  0.77806552  1  0  -0.098407  0  3.739402  0  0  -0.118374  0  3.98514  0  0  -0.121829  0  4.008786  0  0  -0.086066  -0.115831  0  3.968297  0
+C  C39  1  0.31448339  0.61775769  0.72193707  1  0  -0.098514  0  3.739329  0  0  -0.118493  0  3.985081  0  0  -0.121951  0  4.008731  0  0  -0.085971  -0.115951  0  3.968241  0
+C  C40  1  0.61775325  0.31447894  0.22193539  1  0  -0.098335  0  3.739303  0  0  -0.118292  0  3.985052  0  0  -0.121748  0  4.0087  0  0  -0.086009  -0.115749  0  3.968216  0
+C  C41  1  0.68551707  0.38224345  0.27806356  1  0  -0.098502  0  3.739359  0  0  -0.118481  0  3.985114  0  0  -0.121939  0  4.00876  0  0  -0.085983  -0.115939  0  3.968279  0
+C  C42  1  0.62288951  0.44842535  0.78025711  1  0  0.13469  0  3.741294  0  0  0.12564  0  3.982447  0  0  0.130192  0  4.003838  0  0  0.116984  0.123057  0  3.967928  0
+C  C43  1  0.55157833  0.37710958  0.71974588  1  0  0.134783  0  3.741252  0  0  0.125728  0  3.98237  0  0  0.130279  0  4.003761  0  0  0.117015  0.123151  0  3.967852  0
+C  C44  1  0.37710707  0.55157704  0.21974244  1  0  0.134699  0  3.741168  0  0  0.125666  0  3.982294  0  0  0.130215  0  4.003688  0  0  0.117003  0.123085  0  3.96778  0
+C  C45  1  0.44842241  0.62289032  0.28025596  1  0  0.134818  0  3.741231  0  0  0.125764  0  3.982359  0  0  0.130317  0  4.003752  0  0  0.117016  0.123183  0  3.967845  0
+S  S46  1  0.70103263  0.95081915  0.00992948  1  0  -0.326539  0  2.173097  0  0  -0.298467  0  2.510491  0  0  -0.314496  0  2.505031  0  0  -0.141103  -0.287752  0  2.51413  0
+S  S47  1  0.04917171  0.29896831  0.49007053  1  0  -0.326556  0  2.173107  0  0  -0.298486  0  2.5105  0  0  -0.314512  0  2.50503  0  0  -0.141127  -0.287767  0  2.51414  0
+S  S48  1  0.29896564  0.04917584  0.99006990  1  0  -0.326491  0  2.173281  0  0  -0.298415  0  2.510663  0  0  -0.314451  0  2.505221  0  0  -0.141075  -0.287698  0  2.514301  0
+S  S49  1  0.95082034  0.70103284  0.50993074  1  0  -0.326501  0  2.173172  0  0  -0.298432  0  2.510575  0  0  -0.314451  0  2.505089  0  0  -0.1411  -0.287718  0  2.514212  0
+N  N50  1  0.89425212  0.94288011  0.16932048  1  0  -0.539246  0  2.923152  0  0  -0.478588  0  3.201752  0  0  -0.500311  0  3.207656  0  0  -0.400091  -0.464014  0  3.197504  0
+N  N51  1  0.05710919  0.10574924  0.33068701  1  0  -0.539198  0  2.923202  0  0  -0.478551  0  3.201806  0  0  -0.500271  0  3.20771  0  0  -0.40011  -0.463977  0  3.197566  0
+N  N52  1  0.10574751  0.05710866  0.83068592  1  0  -0.539248  0  2.923198  0  0  -0.478598  0  3.201811  0  0  -0.500321  0  3.207714  0  0  -0.400122  -0.464022  0  3.197563  0
+N  N53  1  0.94287865  0.89425435  0.66932035  1  0  -0.539233  0  2.923062  0  0  -0.478569  0  3.201655  0  0  -0.500294  0  3.207565  0  0  -0.400063  -0.463996  0  3.197406  0
+N  N54  1  0.76931222  0.36596896  0.80888317  1  0  -0.355298  0  3.293799  0  0  -0.287509  0  3.559899  0  0  -0.306375  0  3.580097  0  0  -0.325639  -0.274169  0  3.545605  0
+N  N55  1  0.63403471  0.23068889  0.69112261  1  0  -0.355332  0  3.293652  0  0  -0.287551  0  3.559802  0  0  -0.306414  0  3.579995  0  0  -0.325673  -0.27421  0  3.545505  0
+N  N56  1  0.23068741  0.63403590  0.19111474  1  0  -0.355294  0  3.293758  0  0  -0.287514  0  3.55985  0  0  -0.30638  0  3.58005  0  0  -0.325655  -0.274171  0  3.545553  0
+N  N57  1  0.36596602  0.76931100  0.30888016  1  0  -0.35541  0  3.293913  0  0  -0.28766  0  3.560074  0  0  -0.306525  0  3.580266  0  0  -0.325707  -0.274315  0  3.545778  0

qmof_database/relaxed_structures/qmof-8aba1fc.cif

@@ -0,0 +1,188 @@
+# generated using pymatgen
+data_TbH14C11NO8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.37047808
+_cell_length_b   11.88886657
+_cell_length_c   13.27820000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   96.36994946
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   TbH14C11NO8
+_chemical_formula_sum   'Tb4 H56 C44 N4 O32'
+_cell_volume   1313.22875509
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Tb  Tb0  1  0.00555147  0.33509042  0.59521697  1  0  2.245261  0  1.638738  0  0  2.084211  0  2.114403  0  0  2.207048  0  1.933165  0  2.177743  0  1.505032  2.046511  0  2.148919  0
+Tb  Tb1  1  0.49445149  0.66491063  0.09521773  1  0  2.245299  0  1.638693  0  0  2.084268  0  2.114318  0  0  2.207081  0  1.933121  0  2.177758  0  1.505029  2.04659  0  2.148803  0
+Tb  Tb2  1  0.99445041  0.66491063  0.40478227  1  0  2.245299  0  1.638724  0  0  2.084265  0  2.114353  0  0  2.207076  0  1.933155  0  2.177755  0  1.505016  2.046579  0  2.148847  0
+Tb  Tb3  1  0.50555159  0.33509042  0.90478303  1  0  2.245271  0  1.638686  0  0  2.084234  0  2.11432  0  0  2.207053  0  1.933111  0  2.177744  0  1.505027  2.046535  0  2.148834  0
+H  H4  1  0.80212521  0.52193279  0.61415629  1  0  0.445654  0  0.851352  0  0  0.413988  0  0.916796  0  0  0.42522  0  0.900378  0  0.659445  0  0.303308  0.406168  0  0.928396  0
+H  H5  1  0.69787519  0.47806572  0.11415779  1  0  0.445624  0  0.85141  0  0  0.413977  0  0.916813  0  0  0.425208  0  0.900399  0  0.659453  0  0.303323  0.40616  0  0.928409  0
+H  H6  1  0.19787508  0.47806572  0.38584221  1  0  0.445611  0  0.851431  0  0  0.413969  0  0.916827  0  0  0.425199  0  0.900413  0  0.659449  0  0.303316  0.40615  0  0.928426  0
+H  H7  1  0.30212523  0.52193364  0.88584371  1  0  0.445613  0  0.851415  0  0  0.413964  0  0.916827  0  0  0.425195  0  0.900411  0  0.659438  0  0.303304  0.406145  0  0.928427  0
+H  H8  1  0.77915523  0.46850029  0.72554111  1  0  0.45033  0  0.846219  0  0  0.420263  0  0.907333  0  0  0.432117  0  0.890272  0  0.660625  0  0.30186  0.412238  0  0.918933  0
+H  H9  1  0.72084770  0.53149907  0.22554187  1  0  0.450486  0  0.845989  0  0  0.42029  0  0.907293  0  0  0.432194  0  0.89017  0  0.660613  0  0.301885  0.412266  0  0.918892  0
+H  H10  1  0.22084758  0.53149907  0.27445813  1  0  0.450518  0  0.845958  0  0  0.420328  0  0.907257  0  0  0.432233  0  0.890132  0  0.660612  0  0.301896  0.412304  0  0.918856  0
+H  H11  1  0.27915512  0.46850029  0.77445889  1  0  0.450331  0  0.846223  0  0  0.42026  0  0.907341  0  0  0.432116  0  0.890277  0  0.660624  0  0.301856  0.412235  0  0.918942  0
+H  H12  1  0.93635210  0.26330824  0.80793029  1  0  0.447742  0  0.840715  0  0  0.419147  0  0.899162  0  0  0.430507  0  0.882795  0  0.635463  0  0.304883  0.411422  0  0.910361  0
+H  H13  1  0.56364949  0.73669027  0.30793104  1  0  0.447728  0  0.84076  0  0  0.419134  0  0.899204  0  0  0.430493  0  0.882839  0  0.635448  0  0.304884  0.411408  0  0.910403  0
+H  H14  1  0.06364819  0.73669027  0.19206896  1  0  0.447763  0  0.840711  0  0  0.419163  0  0.899161  0  0  0.430521  0  0.882797  0  0.635454  0  0.304887  0.411438  0  0.91036  0
+H  H15  1  0.43635079  0.26330824  0.69206896  1  0  0.447753  0  0.840738  0  0  0.419153  0  0.89919  0  0  0.430511  0  0.882826  0  0.635449  0  0.304887  0.411427  0  0.91039  0
+H  H16  1  0.12569224  0.25355831  0.79851260  1  0  0.449158  0  0.847038  0  0  0.417376  0  0.91144  0  0  0.429433  0  0.89407  0  0.657084  0  0.302309  0.409099  0  0.923489  0
+H  H17  1  0.37430952  0.74644274  0.29851260  1  0  0.449166  0  0.847029  0  0  0.417391  0  0.911422  0  0  0.429448  0  0.894049  0  0.657082  0  0.302306  0.409114  0  0.923469  0
+H  H18  1  0.87430844  0.74644274  0.20148815  1  0  0.449185  0  0.846998  0  0  0.417407  0  0.911394  0  0  0.429464  0  0.894021  0  0.657056  0  0.302326  0.40913  0  0.923442  0
+H  H19  1  0.62569116  0.25355831  0.70148665  1  0  0.449153  0  0.847049  0  0  0.41737  0  0.911454  0  0  0.429427  0  0.894083  0  0.657076  0  0.302301  0.409093  0  0.923502  0
+H  H20  1  0.15632396  0.19880804  0.38014942  1  0  0.069269  0  0.965566  0  0  0.079139  0  1.029273  0  0  0.081607  0  1.027157  0  0.095127  0  0.114356  0.077353  0  1.030757  0
+H  H21  1  0.34367821  0.80118793  0.88015318  1  0  0.069238  0  0.965551  0  0  0.079068  0  1.029309  0  0  0.081533  0  1.027192  0  0.095103  0  0.114321  0.077286  0  1.030795  0
+H  H22  1  0.84367726  0.80118877  0.61984757  1  0  0.069267  0  0.965582  0  0  0.07915  0  1.029275  0  0  0.081615  0  1.027157  0  0.095096  0  0.114368  0.077365  0  1.030759  0
+H  H23  1  0.65632407  0.19880804  0.11985058  1  0  0.069279  0  0.965549  0  0  0.079173  0  1.029229  0  0  0.081645  0  1.027115  0  0.09512  0  0.114358  0.077387  0  1.030713  0
+H  H24  1  0.06190145  0.05084352  0.25246419  1  0  0.11264  0  0.954225  0  0  0.123456  0  1.011947  0  0  0.126306  0  1.011618  0  0.099626  0  0.10998  0.12146  0  1.012162  0
+H  H25  1  0.43809473  0.94915245  0.75246645  1  0  0.11266  0  0.954212  0  0  0.123464  0  1.011941  0  0  0.126313  0  1.011614  0  0.099724  0  0.10998  0.121469  0  1.012154  0
+H  H26  1  0.93809485  0.94915245  0.74753430  1  0  0.112636  0  0.954227  0  0  0.123442  0  1.011956  0  0  0.126291  0  1.011629  0  0.099707  0  0.109975  0.121447  0  1.012169  0
+H  H27  1  0.56190157  0.05084352  0.24753581  1  0  0.112628  0  0.954202  0  0  0.123442  0  1.011935  0  0  0.126292  0  1.011604  0  0.099679  0  0.109977  0.121447  0  1.012149  0
+H  H28  1  0.80755918  0.92637383  0.28456568  1  0  0.110443  0  0.953861  0  0  0.119329  0  1.014662  0  0  0.122985  0  1.011547  0  0.13126  0  0.115405  0.116575  0  1.01707  0
+H  H29  1  0.69243631  0.07362383  0.78456417  1  0  0.110444  0  0.953848  0  0  0.119336  0  1.014658  0  0  0.12299  0  1.011549  0  0.13129  0  0.115431  0.116583  0  1.017064  0
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+C  C103  1  0.29974599  0.41536739  0.12299860  1  0  0.769757  0  3.78042  0  0  0.728398  0  4.067519  0  0  0.763375  0  4.061639  0  1.568483  0  0.23794  0.704906  0  4.073852  0
+N  N104  1  0.96240238  0.16153233  0.47586420  1  0  -0.447362  0  3.27653  0  0  -0.396089  0  3.53911  0  0  -0.419273  0  3.562626  0  -1.251377  0  -0.375282  -0.386266  0  3.524995  0
+N  N105  1  0.53759975  0.83846956  0.97586721  1  0  -0.447378  0  3.276641  0  0  -0.396091  0  3.539211  0  0  -0.419273  0  3.562725  0  -1.251521  0  -0.37532  -0.386272  0  3.5251  0
+N  N106  1  0.03759738  0.83847041  0.52413354  1  0  -0.447437  0  3.27668  0  0  -0.396158  0  3.539279  0  0  -0.41934  0  3.562792  0  -1.251505  0  -0.375352  -0.386337  0  3.525165  0
+N  N107  1  0.46240319  0.16153064  0.02413580  1  0  -0.447333  0  3.276547  0  0  -0.396061  0  3.539121  0  0  -0.419243  0  3.562639  0  -1.251334  0  -0.375266  -0.386239  0  3.525008  0
+O  O108  1  0.61020078  0.05097048  0.60915335  1  0  -0.564799  0  1.920024  0  0  -0.52408  0  2.144445  0  0  -0.544666  0  2.136392  0  -1.166567  0  -0.304149  -0.509406  0  2.149144  0
+O  O109  1  0.88980096  0.94903650  0.10915260  1  0  -0.564939  0  1.919866  0  0  -0.524223  0  2.144354  0  0  -0.544807  0  2.136298  0  -1.166757  0  -0.304259  -0.509549  0  2.149054  0
+O  O110  1  0.38979952  0.94903565  0.39084740  1  0  -0.564915  0  1.919796  0  0  -0.524191  0  2.144277  0  0  -0.544775  0  2.136223  0  -1.166714  0  -0.304243  -0.509517  0  2.148977  0
+O  O111  1  0.11020172  0.05096963  0.89084665  1  0  -0.564869  0  1.9201  0  0  -0.524148  0  2.144524  0  0  -0.544733  0  2.13647  0  -1.166574  0  -0.304186  -0.509473  0  2.149225  0
+O  O112  1  0.77729318  0.21157436  0.63162552  1  0  -0.765753  0  2.099535  0  0  -0.700933  0  2.351518  0  0  -0.738312  0  2.339023  0  -1.194201  0  -0.410391  -0.681343  0  2.358293  0
+O  O113  1  0.72270749  0.78843346  0.13162853  1  0  -0.765839  0  2.099566  0  0  -0.701021  0  2.351605  0  0  -0.738398  0  2.339106  0  -1.194529  0  -0.410397  -0.681432  0  2.358375  0
+O  O114  1  0.22270724  0.78843261  0.36837147  1  0  -0.765879  0  2.099573  0  0  -0.701062  0  2.351618  0  0  -0.738437  0  2.339118  0  -1.194594  0  -0.410414  -0.681471  0  2.358387  0
+O  O115  1  0.27729307  0.21157436  0.86837448  1  0  -0.765788  0  2.099568  0  0  -0.700963  0  2.351544  0  0  -0.738341  0  2.33905  0  -1.194217  0  -0.410391  -0.681372  0  2.358316  0
+O  O116  1  0.21935490  0.36981778  0.47057282  1  0  -0.722312  0  2.0544  0  0  -0.663632  0  2.30174  0  0  -0.697123  0  2.292155  0  -1.203999  0  -0.366776  -0.645214  0  2.30752  0
+O  O117  1  0.28064541  0.63018158  0.97057357  1  0  -0.722244  0  2.054544  0  0  -0.663601  0  2.30187  0  0  -0.697095  0  2.292288  0  -1.204003  0  -0.366771  -0.645184  0  2.307641  0
+O  O118  1  0.78064553  0.63018158  0.52942568  1  0  -0.722346  0  2.054452  0  0  -0.663621  0  2.301736  0  0  -0.697109  0  2.292148  0  -1.203989  0  -0.366796  -0.645209  0  2.307524  0
+O  O119  1  0.71935488  0.36981693  0.02942643  1  0  -0.722368  0  2.054484  0  0  -0.663663  0  2.301765  0  0  -0.697156  0  2.292187  0  -1.203982  0  -0.366812  -0.645241  0  2.307532  0
+O  O120  1  0.27721229  0.27031685  0.60367746  1  0  -0.69797  0  1.982545  0  0  -0.639471  0  2.220002  0  0  -0.673515  0  2.211779  0  -1.186082  0  -0.353476  -0.620945  0  2.224971  0
+O  O121  1  0.22278669  0.72968166  0.10367821  1  0  -0.697911  0  1.982607  0  0  -0.63943  0  2.220002  0  0  -0.673468  0  2.211778  0  -1.186139  0  -0.353437  -0.620906  0  2.22497  0
+O  O122  1  0.72278800  0.72968166  0.39632104  1  0  -0.697899  0  1.982505  0  0  -0.639435  0  2.219981  0  0  -0.673476  0  2.211759  0  -1.186105  0  -0.353449  -0.62091  0  2.22495  0
+O  O123  1  0.77721360  0.27031685  0.89632254  1  0  -0.697913  0  1.982584  0  0  -0.639455  0  2.220047  0  0  -0.673496  0  2.211823  0  -1.186139  0  -0.353447  -0.62093  0  2.225018  0
+O  O124  1  0.87827793  0.39856654  0.45611830  1  0  -0.770206  0  2.093427  0  0  -0.72047  0  2.365197  0  0  -0.760389  0  2.354174  0  -1.219792  0  -0.404563  -0.702154  0  2.372316  0
+O  O125  1  0.62172353  0.60143113  0.95611830  1  0  -0.770188  0  2.093445  0  0  -0.72047  0  2.365252  0  0  -0.760384  0  2.354237  0  -1.219792  0  -0.404551  -0.702161  0  2.372375  0
+O  O126  1  0.12172103  0.60143113  0.54388245  1  0  -0.770157  0  2.093363  0  0  -0.720444  0  2.365167  0  0  -0.76036  0  2.354152  0  -1.219796  0  -0.404529  -0.70213  0  2.372286  0
+O  O127  1  0.37827676  0.39856738  0.04388396  1  0  -0.770146  0  2.093488  0  0  -0.720412  0  2.365269  0  0  -0.760328  0  2.354244  0  -1.219761  0  -0.404535  -0.702098  0  2.372389  0
+O  O128  1  0.81132396  0.51211346  0.33368228  1  0  -0.730914  0  2.05999  0  0  -0.668027  0  2.29468  0  0  -0.70366  0  2.282587  0  -1.197791  0  -0.365233  -0.648889  0  2.300836  0
+O  O129  1  0.68867751  0.48788420  0.83368228  1  0  -0.730921  0  2.05999  0  0  -0.668071  0  2.294653  0  0  -0.703681  0  2.282561  0  -1.197822  0  -0.365278  -0.648932  0  2.300811  0
+O  O130  1  0.18867766  0.48788590  0.66631848  1  0  -0.730914  0  2.060019  0  0  -0.668063  0  2.294674  0  0  -0.703677  0  2.282579  0  -1.197799  0  -0.365264  -0.648923  0  2.300831  0
+O  O131  1  0.31132159  0.51211431  0.16631697  1  0  -0.730952  0  2.060034  0  0  -0.668048  0  2.294715  0  0  -0.703683  0  2.282619  0  -1.197859  0  -0.365247  -0.648912  0  2.300872  0
+O  O132  1  0.82962204  0.45941897  0.65792954  1  0  -0.93445  0  1.841764  0  0  -0.885161  0  2.046062  0  0  -0.913919  0  2.00592  0  -1.309481  0  -0.661029  -0.871594  0  2.069664  0
+O  O133  1  0.67038221  0.54058123  0.15792954  1  0  -0.93455  0  1.841609  0  0  -0.885164  0  2.046053  0  0  -0.913964  0  2.00582  0  -1.309478  0  -0.661055  -0.871605  0  2.069652  0
+O  O134  1  0.17038196  0.54058038  0.34207046  1  0  -0.934575  0  1.841608  0  0  -0.885198  0  2.046034  0  0  -0.913996  0  2.005794  0  -1.309478  0  -0.661058  -0.871636  0  2.069635  0
+O  O135  1  0.32962206  0.45941982  0.84207046  1  0  -0.93444  0  1.841836  0  0  -0.885156  0  2.046133  0  0  -0.91391  0  2.005986  0  -1.30945  0  -0.66102  -0.871591  0  2.069733  0
+O  O136  1  0.03010440  0.27763184  0.76209577  1  0  -0.929869  0  1.844533  0  0  -0.878897  0  2.048155  0  0  -0.908935  0  2.007351  0  -1.280977  0  -0.662777  -0.864797  0  2.071881  0
+O  O137  1  0.46989697  0.72236667  0.26209652  1  0  -0.929855  0  1.844555  0  0  -0.878888  0  2.048177  0  0  -0.908919  0  2.007371  0  -1.280948  0  -0.662767  -0.864793  0  2.071902  0
+O  O138  1  0.96989603  0.72236752  0.23790348  1  0  -0.929908  0  1.844496  0  0  -0.878936  0  2.048124  0  0  -0.908966  0  2.007319  0  -1.280952  0  -0.662788  -0.86484  0  2.071849  0
+O  O139  1  0.53010332  0.27763184  0.73790348  1  0  -0.929882  0  1.844587  0  0  -0.878914  0  2.04822  0  0  -0.908948  0  2.007416  0  -1.280967  0  -0.662766  -0.864814  0  2.071948  0

qmof_database/relaxed_structures/qmof-8b03e45.cif

@@ -0,0 +1,196 @@
+# generated using pymatgen
+data_HgTeH17C13S2NO2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.31462798
+_cell_length_b   10.28736669
+_cell_length_c   22.03480000
+_cell_angle_alpha   81.48483783
+_cell_angle_beta   88.29869553
+_cell_angle_gamma   73.08908215
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   HgTeH17C13S2NO2
+_chemical_formula_sum   'Hg4 Te4 H68 C52 S8 N4 O8'
+_cell_volume   1568.73787440
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Hg  Hg0  1  0.25656817  0.47793834  0.71364284  1  0  0.30884  0  2.250955  0  0  0.210704  0  2.725503  0  0  0.243415  0  2.712079  0  0.348278  0  0.308485  0.18933  0  2.734543  0
+Hg  Hg1  1  0.74343432  0.52206742  0.28635737  1  0  0.308854  0  2.250922  0  0  0.21072  0  2.725471  0  0  0.243417  0  2.712074  0  0.348185  0  0.308488  0.18935  0  2.734509  0
+Hg  Hg2  1  0.71703488  0.55128791  0.74419373  1  0  0.289928  0  2.279068  0  0  0.194122  0  2.755308  0  0  0.225673  0  2.744201  0  0.340329  0  0.297838  0.173192  0  2.763165  0
+Hg  Hg3  1  0.28297763  0.44870655  0.25580581  1  0  0.289906  0  2.279053  0  0  0.194091  0  2.755278  0  0  0.225645  0  2.744175  0  0.340328  0  0.297839  0.173162  0  2.763129  0
+Te  Te4  1  0.02551746  0.30549706  0.74336170  1  0  0.126715  0  2.363976  0  0  0.124194  0  2.835794  0  0  0.110826  0  2.830516  0  0.339198  0  0.099667  0.131817  0  2.841451  0
+Te  Te5  1  0.97448573  0.69450355  0.25663795  1  0  0.126717  0  2.364005  0  0  0.124187  0  2.835801  0  0  0.110822  0  2.830522  0  0.339238  0  0.099662  0.131814  0  2.84145  0
+Te  Te6  1  0.43842302  0.49569164  0.82397263  1  0  0.098405  0  2.38616  0  0  0.100701  0  2.853561  0  0  0.086518  0  2.849033  0  0.327653  0  0.089232  0.108239  0  2.856804  0
+Te  Te7  1  0.56157798  0.50431103  0.17602691  1  0  0.098407  0  2.386171  0  0  0.100695  0  2.853601  0  0  0.086513  0  2.849074  0  0.327669  0  0.089221  0.108238  0  2.856838  0
+H  H8  1  0.78273530  0.46441617  0.51263640  1  0  0.063715  0  0.953293  0  0  0.074589  0  1.0276  0  0  0.075416  0  1.027001  0  0.061484  0  0.09438  0.073931  0  1.028076  0
+H  H9  1  0.21726980  0.53558650  0.48736218  1  0  0.063736  0  0.953325  0  0  0.074567  0  1.02764  0  0  0.075389  0  1.027041  0  0.061453  0  0.094385  0.073913  0  1.028116  0
+H  H10  1  0.84809142  0.57138374  0.55944088  1  0  0.064437  0  0.943685  0  0  0.074661  0  1.019283  0  0  0.075381  0  1.019178  0  0.068722  0  0.091731  0.073994  0  1.019623  0
+H  H11  1  0.15191066  0.42862304  0.44055563  1  0  0.064449  0  0.943797  0  0  0.074699  0  1.019313  0  0  0.075419  0  1.019205  0  0.068725  0  0.091768  0.074031  0  1.019658  0
+H  H12  1  0.90220861  0.68737019  0.45927205  1  0  0.07644  0  0.948194  0  0  0.097095  0  1.005171  0  0  0.097723  0  1.005847  0  0.020128  0  0.092473  0.096592  0  1.004756  0
+H  H13  1  0.09778978  0.31263556  0.54072366  1  0  0.076428  0  0.948136  0  0  0.097057  0  1.005176  0  0  0.097685  0  1.005857  0  0.020159  0  0.092475  0.096553  0  1.004758  0
+H  H14  1  0.72486358  0.63562918  0.42409216  1  0  0.065781  0  0.977551  0  0  0.07523  0  1.054994  0  0  0.075826  0  1.056001  0  0.043588  0  0.076671  0.074832  0  1.054135  0
+H  H15  1  0.27513331  0.36437349  0.57590696  1  0  0.065743  0  0.977574  0  0  0.075228  0  1.055008  0  0  0.075825  0  1.05602  0  0.043611  0  0.076673  0.074832  0  1.054142  0
+H  H16  1  0.55364669  0.87456190  0.43350387  1  0  0.069446  0  0.960551  0  0  0.08888  0  1.02171  0  0  0.089748  0  1.021865  0  0.04129  0  0.090796  0.088088  0  1.021824  0
+H  H17  1  0.44634817  0.12543564  0.56649563  1  0  0.06948  0  0.960327  0  0  0.088885  0  1.021527  0  0  0.089757  0  1.021679  0  0.041113  0  0.090788  0.088093  0  1.021648  0
+H  H18  1  0.65568729  0.85940170  0.50746566  1  0  0.067407  0  0.941686  0  0  0.085195  0  1.004841  0  0  0.085903  0  1.005488  0  0.013536  0  0.087642  0.08469  0  1.004155  0
+H  H19  1  0.34430931  0.14060508  0.49253227  1  0  0.067377  0  0.941807  0  0  0.0852  0  1.00488  0  0  0.085912  0  1.005522  0  0.013535  0  0.08766  0.084698  0  1.004195  0
+H  H20  1  0.35438669  0.81517609  0.53650422  1  0  0.066515  0  0.958608  0  0  0.083294  0  1.021602  0  0  0.084188  0  1.021007  0  0.055309  0  0.096762  0.08265  0  1.021905  0
+H  H21  1  0.64561240  0.18482453  0.46349547  1  0  0.066523  0  0.958611  0  0  0.083295  0  1.021614  0  0  0.08419  0  1.021018  0  0.055297  0  0.096762  0.08265  0  1.021918  0
+H  H22  1  0.35634810  0.72781654  0.47207094  1  0  0.06217  0  0.956543  0  0  0.074668  0  1.030229  0  0  0.075323  0  1.030106  0  0.062561  0  0.09281  0.074081  0  1.030442  0
+H  H23  1  0.64365182  0.27218202  0.52792889  1  0  0.062194  0  0.956495  0  0  0.074683  0  1.030187  0  0  0.075338  0  1.030063  0  0.062585  0  0.092817  0.074103  0  1.030394  0
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+C  C97  1  0.87453470  0.75420567  0.16353086  1  0  -0.250595  0  3.572721  0  0  -0.236891  0  3.842845  0  0  -0.242087  0  3.86354  0  -0.202887  0  -0.099266  -0.233537  0  3.829025  0
+C  C98  1  0.08225180  0.33418353  0.88125460  1  0  0.276554  0  3.832549  0  0  0.2634  0  4.09104  0  0  0.277282  0  4.106397  0  0.448449  0  0.072823  0.253901  0  4.080702  0
+C  C99  1  0.91774866  0.66581709  0.11874735  1  0  0.276404  0  3.832613  0  0  0.263247  0  4.091097  0  0  0.277129  0  4.106458  0  0.448387  0  0.072774  0.253755  0  4.080752  0
+C  C100  1  0.15994969  0.28955740  0.94085324  1  0  -0.233022  0  3.787013  0  0  -0.256687  0  4.045328  0  0  -0.264209  0  4.065048  0  -0.004023  0  -0.131255  -0.25171  0  4.032176  0
+C  C101  1  0.84004281  0.71044938  0.05914610  1  0  -0.232901  0  3.786976  0  0  -0.256569  0  4.045306  0  0  -0.264097  0  4.065011  0  -0.003407  0  -0.131232  -0.251592  0  4.032153  0
+C  C102  1  0.27839866  0.15589056  0.95567147  1  0  -0.010132  0  3.821693  0  0  -0.024092  0  4.073833  0  0  -0.020264  0  4.093632  0  -0.03207  0  -0.095034  -0.026219  0  4.060004  0
+C  C103  1  0.72159579  0.84410801  0.04433250  1  0  -0.010393  0  3.821915  0  0  -0.024376  0  4.074088  0  0  -0.020535  0  4.093891  0  -0.032541  0  -0.095119  -0.026501  0  4.060258  0
+C  C104  1  0.31918919  0.06536485  0.91269291  1  0  -0.230529  0  3.794523  0  0  -0.252577  0  4.052527  0  0  -0.261935  0  4.075803  0  -0.016601  0  -0.125291  -0.24628  0  4.036509  0
+C  C105  1  0.68080596  0.93462858  0.08730959  1  0  -0.23037  0  3.794584  0  0  -0.252445  0  4.05254  0  0  -0.26181  0  4.075818  0  -0.016336  0  -0.125282  -0.246148  0  4.03652  0
+C  C106  1  0.24279391  0.11054246  0.85312182  1  0  0.288467  0  3.803218  0  0  0.275556  0  4.057803  0  0  0.289475  0  4.072888  0  0.419698  0  0.079479  0.266042  0  4.047686  0
+C  C107  1  0.75720219  0.88945199  0.14687923  1  0  0.288392  0  3.803123  0  0  0.275541  0  4.05762  0  0  0.289459  0  4.072703  0  0.419685  0  0.07948  0.26603  0  4.047498  0
+C  C108  1  0.38555820  0.88748123  0.82395321  1  0  -0.075594  0  3.645146  0  0  -0.176476  0  3.910038  0  0  -0.169046  0  3.913799  0  0.377205  0  -0.146403  -0.181383  0  3.907573  0
+C  C109  1  0.61444897  0.11251631  0.17604662  1  0  -0.075685  0  3.645262  0  0  -0.176571  0  3.910157  0  0  -0.169139  0  3.91391  0  0.37721  0  -0.146398  -0.181472  0  3.9077  0
+C  C110  1  0.91793779  0.55574703  0.90775494  1  0  -0.06859  0  3.639484  0  0  -0.166553  0  3.900645  0  0  -0.159071  0  3.903517  0  0.372815  0  -0.148596  -0.171507  0  3.898819  0
+C  C111  1  0.08206951  0.44425359  0.09224558  1  0  -0.068635  0  3.639608  0  0  -0.166623  0  3.900765  0  0  -0.159138  0  3.90364  0  0.372719  0  -0.148608  -0.171578  0  3.898931  0
+C  C112  1  0.60452319  0.28965702  0.85544483  1  0  -0.247604  0  3.582331  0  0  -0.234427  0  3.851494  0  0  -0.239267  0  3.872537  0  -0.206395  0  -0.100413  -0.231063  0  3.837346  0
+C  C113  1  0.39546906  0.71034360  0.14455447  1  0  -0.247736  0  3.582525  0  0  -0.234559  0  3.851707  0  0  -0.239401  0  3.872747  0  -0.206383  0  -0.100481  -0.231191  0  3.837553  0
+C  C114  1  0.64689078  0.18582275  0.81773158  1  0  0.27715  0  3.831414  0  0  0.265759  0  4.085227  0  0  0.279392  0  4.10063  0  0.48318  0  0.073393  0.256763  0  4.074121  0
+C  C115  1  0.35310516  0.81417890  0.18226989  1  0  0.277139  0  3.831383  0  0  0.265707  0  4.085262  0  0  0.279347  0  4.100653  0  0.48317  0  0.073349  0.256712  0  4.074144  0
+C  C116  1  0.76761600  0.05432898  0.83905069  1  0  -0.2264  0  3.771152  0  0  -0.248789  0  4.029635  0  0  -0.255865  0  4.04841  0  -0.026811  0  -0.129155  -0.243872  0  4.016852  0
+C  C117  1  0.23237339  0.94566855  0.16095067  1  0  -0.226466  0  3.771064  0  0  -0.248833  0  4.029542  0  0  -0.25591  0  4.048311  0  -0.027006  0  -0.129147  -0.243916  0  4.016759  0
+C  C118  1  0.83941237  0.02641583  0.89887140  1  0  -0.01472  0  3.827312  0  0  -0.027756  0  4.079643  0  0  -0.024247  0  4.098804  0  -0.053139  0  -0.095998  -0.030357  0  4.066794  0
+C  C119  1  0.16057768  0.97358685  0.10113232  1  0  -0.014823  0  3.827055  0  0  -0.027809  0  4.079365  0  0  -0.0243  0  4.098529  0  -0.052904  0  -0.096055  -0.030407  0  4.066516  0
+C  C120  1  0.79202289  0.12509058  0.93822841  1  0  -0.229376  0  3.789345  0  0  -0.251888  0  4.045335  0  0  -0.260932  0  4.069614  0  -0.050586  0  -0.125537  -0.245659  0  4.029022  0
+C  C121  1  0.20797578  0.87491107  0.06177121  1  0  -0.229356  0  3.789185  0  0  -0.251898  0  4.045212  0  0  -0.260953  0  4.06948  0  -0.050599  0  -0.125534  -0.245667  0  4.028899  0
+C  C122  1  0.67476291  0.25688422  0.91612421  1  0  0.277714  0  3.805506  0  0  0.26594  0  4.062156  0  0  0.278746  0  4.078008  0  0.435413  0  0.073618  0.256894  0  4.051738  0
+C  C123  1  0.32523957  0.74312154  0.08387600  1  0  0.277815  0  3.805694  0  0  0.266061  0  4.06231  0  0  0.278867  0  4.078164  0  0.435448  0  0.073708  0.257014  0  4.051891  0
+C  C124  1  0.66923931  0.32475077  0.01563912  1  0  -0.081262  0  3.651984  0  0  -0.178148  0  3.914474  0  0  -0.171074  0  3.916845  0  0.411062  0  -0.146399  -0.182763  0  3.912734  0
+C  C125  1  0.33076032  0.67525190  0.98436134  1  0  -0.081326  0  3.652168  0  0  -0.178188  0  3.91463  0  0  -0.171114  0  3.917001  0  0.411145  0  -0.146396  -0.182803  0  3.912891  0
+C  C126  1  0.60760362  0.11801370  0.72082908  1  0  -0.064836  0  3.613396  0  0  -0.165932  0  3.878955  0  0  -0.158236  0  3.881645  0  0.378739  0  -0.153773  -0.170891  0  3.876857  0
+C  C127  1  0.39239903  0.88198486  0.27917027  1  0  -0.064876  0  3.613249  0  0  -0.165929  0  3.878801  0  0  -0.158234  0  3.881491  0  0.378746  0  -0.153788  -0.170888  0  3.8767  0
+S  S128  1  0.24736214  0.63107969  0.61121327  1  0  -0.2943  0  2.187343  0  0  -0.261388  0  2.553767  0  0  -0.27873  0  2.551799  0  -0.190354  0  -0.14798  -0.250098  0  2.55503  0
+S  S129  1  0.75264175  0.36891580  0.38878537  1  0  -0.29427  0  2.187345  0  0  -0.26136  0  2.553793  0  0  -0.278699  0  2.551823  0  -0.190465  0  -0.147959  -0.250071  0  2.555055  0
+S  S130  1  0.61954049  0.40912491  0.63371048  1  0  -0.416974  0  2.092313  0  0  -0.385394  0  2.442281  0  0  -0.401816  0  2.436551  0  -0.211399  0  -0.204025  -0.373776  0  2.445693  0
+S  S131  1  0.38046858  0.59087468  0.36628783  1  0  -0.416931  0  2.092348  0  0  -0.385334  0  2.442338  0  0  -0.401755  0  2.436609  0  -0.211377  0  -0.204004  -0.373716  0  2.44575  0
+S  S132  1  0.95323171  0.72810923  0.76616948  1  0  -0.396219  0  2.108027  0  0  -0.358404  0  2.449525  0  0  -0.37556  0  2.445986  0  -0.221531  0  -0.199195  -0.344737  0  2.4504  0
+S  S133  1  0.04676738  0.27189139  0.23383067  1  0  -0.396222  0  2.108096  0  0  -0.358411  0  2.449604  0  0  -0.375564  0  2.446064  0  -0.221619  0  -0.199187  -0.344745  0  2.450481  0
+S  S134  1  0.69209624  0.75864219  0.65925358  1  0  -0.299069  0  2.110558  0  0  -0.270769  0  2.46583  0  0  -0.288051  0  2.465473  0  -0.187419  0  -0.161211  -0.258633  0  2.466678  0
+S  S135  1  0.30789862  0.24135534  0.34074773  1  0  -0.299029  0  2.110603  0  0  -0.270692  0  2.465815  0  0  -0.287995  0  2.465501  0  -0.187315  0  -0.161147  -0.258554  0  2.466657  0
+N  N136  1  0.55254279  0.61844996  0.54300544  1  0  -0.125205  0  3.398691  0  0  -0.025234  0  3.618299  0  0  -0.043887  0  3.641593  0  -1.143192  0  -0.264327  -0.012898  0  3.602386  0
+N  N137  1  0.44745999  0.38155169  0.45699278  1  0  -0.124969  0  3.398554  0  0  -0.025083  0  3.618211  0  0  -0.043741  0  3.641501  0  -1.143351  0  -0.264248  -0.012742  0  3.602302  0
+N  N138  1  0.95232709  0.89080965  0.66123597  1  0  -0.139217  0  3.445288  0  0  -0.034916  0  3.655504  0  0  -0.053818  0  3.679354  0  -1.154023  0  -0.270276  -0.020799  0  3.638689  0
+N  N139  1  0.04767270  0.10918583  0.33876362  1  0  -0.139105  0  3.445036  0  0  -0.034884  0  3.655305  0  0  -0.053783  0  3.679154  0  -1.1544  0  -0.270296  -0.020762  0  3.638485  0
+O  O140  1  0.96223554  0.46270729  0.86378559  1  0  -0.266679  0  2.456394  0  0  -0.18174  0  2.698127  0  0  -0.201779  0  2.704259  0  -1.087021  0  -0.191148  -0.167593  0  2.692967  0
+O  O141  1  0.03777246  0.53728820  0.13621483  1  0  -0.266571  0  2.456432  0  0  -0.1816  0  2.698096  0  0  -0.201636  0  2.704221  0  -1.087063  0  -0.19111  -0.167483  0  2.692979  0
+O  O142  1  0.27843620  0.02869263  0.80796818  1  0  -0.254831  0  2.374971  0  0  -0.166758  0  2.606386  0  0  -0.185542  0  2.610252  0  -1.078368  0  -0.186203  -0.154151  0  2.604417  0
+O  O143  1  0.72156645  0.97130594  0.19203207  1  0  -0.254757  0  2.374947  0  0  -0.16673  0  2.606371  0  0  -0.185514  0  2.610234  0  -1.078383  0  -0.186204  -0.154124  0  2.604396  0
+O  O144  1  0.56350444  0.21973857  0.76097799  1  0  -0.274086  0  2.471693  0  0  -0.187621  0  2.712415  0  0  -0.20783  0  2.71809  0  -1.094472  0  -0.194015  -0.173253  0  2.707355  0
+O  O145  1  0.43649138  0.78026000  0.23902143  1  0  -0.27395  0  2.471622  0  0  -0.187494  0  2.712384  0  0  -0.207699  0  2.718042  0  -1.094482  0  -0.19395  -0.173158  0  2.707399  0
+O  O146  1  0.62341893  0.36083043  0.95157372  1  0  -0.264923  0  2.378818  0  0  -0.181058  0  2.614604  0  0  -0.199258  0  2.618061  0  -1.098198  0  -0.193104  -0.168371  0  2.612057  0
+O  O147  1  0.37658165  0.63917327  0.04842575  1  0  -0.264956  0  2.378817  0  0  -0.181095  0  2.614581  0  0  -0.199295  0  2.618036  0  -1.098137  0  -0.193154  -0.168408  0  2.612035  0

qmof_database/relaxed_structures/qmof-8b5ef75.cif

@@ -0,0 +1,297 @@
+# generated using pymatgen
+data_MnH11(C5O2)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.47480445
+_cell_length_b   13.26021807
+_cell_length_c   29.56367683
+_cell_angle_alpha   89.99983808
+_cell_angle_beta   90.00072333
+_cell_angle_gamma   84.51390534
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH11(C5O2)3
+_chemical_formula_sum   'Mn8 H88 C120 O48'
+_cell_volume   3307.08160884
+_cell_formula_units_Z   8
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Mn  Mn0  1  0.00996648  0.95115946  0.12330678  1  1.512161  4.52191  0.620152  1.039437  4.655355  2.335072  4.429
+Mn  Mn1  1  0.99004298  0.54882606  0.62330416  1  1.512078  4.52196  0.620145  1.039407  4.655374  2.334957  4.429
+Mn  Mn2  1  0.99003850  0.04883521  0.87668908  1  1.512104  4.521913  0.620146  1.039438  4.655224  2.335093  4.429
+Mn  Mn3  1  0.00996338  0.45116554  0.37669271  1  1.512007  4.521885  0.620135  1.039471  4.655253  2.335022  4.429
+Mn  Mn4  1  0.41748241  0.93263972  0.15909639  1  1.536711  4.52191  0.637903  1.084216  4.651394  2.295008  4.434
+Mn  Mn5  1  0.58253916  0.56736625  0.65908954  1  1.536698  4.521851  0.638019  1.08433  4.651331  2.295005  4.433
+Mn  Mn6  1  0.58252475  0.06735790  0.84090150  1  1.536475  4.521985  0.637915  1.084187  4.651449  2.295001  4.434
+Mn  Mn7  1  0.41747700  0.43263859  0.34090631  1  1.536893  4.521875  0.637967  1.084183  4.651395  2.295064  4.434
+H  H8  1  0.94452274  0.70701372  0.12878091  1  0.112125  0.000203  0.106098  0.113192  -0.00029  1.061244  0.0
+H  H9  1  0.05551283  0.79297385  0.62878198  1  0.112818  0.000203  0.106101  0.113165  -0.00029  1.061168  0.0
+H  H10  1  0.05544216  0.29297935  0.87121766  1  0.112157  0.000203  0.106126  0.113226  -0.00029  1.061194  0.0
+H  H11  1  0.94451078  0.20702544  0.37121489  1  0.112332  0.000203  0.106134  0.113267  -0.00029  1.061134  0.0
+H  H12  1  0.87465343  0.49119619  0.23513339  1  0.09046  0.000408  0.111667  0.13119  -0.000188  0.99176  0.0
+H  H13  1  0.12537132  0.00881081  0.73512766  1  0.090018  0.000408  0.111617  0.131153  -0.000188  0.991652  0.0
+H  H14  1  0.12534984  0.50880685  0.76487464  1  0.090319  0.000408  0.111669  0.131197  -0.000188  0.991608  0.0
+H  H15  1  0.87465612  0.99118382  0.26487124  1  0.090132  0.000408  0.111652  0.131212  -0.000188  0.991843  0.0
+H  H16  1  0.28119469  0.66412711  0.23706395  1  0.111567  0.000672  0.105588  0.114952  -0.000199  1.012948  0.0
+H  H17  1  0.71880660  0.83589940  0.73705488  1  0.111935  0.000672  0.105696  0.114986  -0.000199  1.012892  0.0
+H  H18  1  0.71880318  0.33588669  0.76292953  1  0.111771  0.000671  0.105535  0.11484  -0.000199  1.012998  0.0
+H  H19  1  0.28119359  0.16411506  0.26293624  1  0.111621  0.000672  0.105597  0.114959  -0.000199  1.012923  0.0
+H  H20  1  0.81901176  0.59052629  0.09213917  1  0.055947  1.4e-05  0.099553  0.06621  1e-05  1.010632  0.0
+H  H21  1  0.18103047  0.90944244  0.59214021  1  0.056038  1.4e-05  0.099591  0.066311  1e-05  1.010676  0.0
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+O  O255  1  0.30367584  0.53612116  0.38525032  1  -1.224532  0.08701  -0.317545  -0.615087  0.063152  2.4019  0.039
+O  O256  1  0.82474533  0.10661115  0.12227817  1  -1.2449  0.038358  -0.531147  -0.741502  0.028387  2.081532  0.017
+O  O257  1  0.17527635  0.39338392  0.62227753  1  -1.244713  0.038353  -0.531123  -0.741523  0.028391  2.081537  0.017
+O  O258  1  0.17525819  0.89338810  0.87772039  1  -1.244926  0.03835  -0.531162  -0.741556  0.028389  2.081415  0.017
+O  O259  1  0.82472128  0.60661478  0.37772239  1  -1.244799  0.038342  -0.531111  -0.741492  0.028385  2.081472  0.017
+O  O260  1  0.60550097  0.02521622  0.18423291  1  -1.236654  0.056242  -0.546734  -0.74651  0.04068  2.052859  0.024
+O  O261  1  0.39453391  0.47478172  0.68422484  1  -1.236891  0.05622  -0.546754  -0.746714  0.040686  2.052869  0.024
+O  O262  1  0.39449880  0.97478618  0.81576464  1  -1.235478  0.056236  -0.546818  -0.746548  0.04068  2.052868  0.024
+O  O263  1  0.60548826  0.52522140  0.31577034  1  -1.236722  0.056233  -0.546672  -0.74647  0.04068  2.052919  0.024

qmof_database/relaxed_structures/qmof-8be85a4.cif

@@ -0,0 +1,119 @@
+# generated using pymatgen
+data_LiH16C13NO5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.36137881
+_cell_length_b   10.38777711
+_cell_length_c   11.60784561
+_cell_angle_alpha   90.00105712
+_cell_angle_beta   99.88087101
+_cell_angle_gamma   89.99965878
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiH16C13NO5
+_chemical_formula_sum   'Li2 H32 C26 N2 O10'
+_cell_volume   636.88416443
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Li  Li0  1  0.01585097  0.28645670  0.64138008  1  0  0.865395  0  0.403278  0  0  0.831628  0  0.50299  0  0  0.840608  0  0.486239  0  0  0.508965  0.825096  0  0.515077  0
+Li  Li1  1  0.98413720  0.78644503  0.35862562  1  0  0.865387  0  0.403217  0  0  0.831623  0  0.502919  0  0  0.840596  0  0.486181  0  0  0.509003  0.825088  0  0.515005  0
+H  H2  1  0.41621566  0.88657521  0.97223474  1  0  0.102631  0  0.98002  0  0  0.112575  0  1.044287  0  0  0.115142  0  1.044623  0  0  0.098888  0.110733  0  1.044255  0
+H  H3  1  0.58381861  0.38656185  0.02777114  1  0  0.102528  0  0.980193  0  0  0.112557  0  1.044359  0  0  0.115104  0  1.044718  0  0  0.098873  0.110713  0  1.044325  0
+H  H4  1  0.80298139  0.92234795  0.11691070  1  0  0.102822  0  0.972983  0  0  0.112242  0  1.034149  0  0  0.115844  0  1.031314  0  0  0.106858  0.109579  0  1.036389  0
+H  H5  1  0.19705979  0.42232223  0.88308431  1  0  0.10279  0  0.973184  0  0  0.112218  0  1.034318  0  0  0.115799  0  1.031506  0  0  0.106862  0.109551  0  1.03658  0
+H  H6  1  0.09612513  0.10399892  0.09057436  1  0  0.084045  0  0.981677  0  0  0.096736  0  1.042138  0  0  0.099236  0  1.042023  0  0  0.094608  0.094955  0  1.042338  0
+H  H7  1  0.90390069  0.60397007  0.90941348  1  0  0.083947  0  0.981781  0  0  0.096644  0  1.042228  0  0  0.099142  0  1.042113  0  0  0.094618  0.094866  0  1.042432  0
+H  H8  1  0.97864110  0.25576572  0.92341638  1  0  0.09543  0  0.963867  0  0  0.10416  0  1.029581  0  0  0.107274  0  1.027053  0  0  0.106637  0.101779  0  1.031653  0
+H  H9  1  0.02137730  0.75574271  0.07657205  1  0  0.095396  0  0.96379  0  0  0.104157  0  1.029462  0  0  0.107305  0  1.026904  0  0  0.106687  0.101775  0  1.031536  0
+H  H10  1  0.20721326  0.83859521  0.78471522  1  0  0.065346  0  0.961393  0  0  0.082782  0  1.031989  0  0  0.082876  0  1.031779  0  0  0.091313  0.082635  0  1.032228  0
+H  H11  1  0.79280642  0.33858582  0.21528952  1  0  0.065322  0  0.961265  0  0  0.082771  0  1.031856  0  0  0.082863  0  1.031644  0  0  0.091331  0.082619  0  1.03209  0
+H  H12  1  0.95925992  0.93947413  0.70970647  1  0  0.102591  0  0.935578  0  0  0.120301  0  0.997308  0  0  0.12108  0  0.99707  0  0  0.110317  0.119625  0  0.997624  0
+H  H13  1  0.04074937  0.43946132  0.29030888  1  0  0.102562  0  0.935458  0  0  0.120279  0  0.997213  0  0  0.121058  0  0.996977  0  0  0.110286  0.119602  0  0.997523  0
+H  H14  1  0.01985432  0.93380122  0.86664172  1  0  0.074702  0  0.985679  0  0  0.08977  0  1.058121  0  0  0.088525  0  1.061376  0  0  0.09276  0.090598  0  1.055854  0
+H  H15  1  0.98017224  0.43379013  0.13338257  1  0  0.074809  0  0.985616  0  0  0.089864  0  1.058076  0  0  0.08862  0  1.061329  0  0  0.092834  0.090686  0  1.055812  0
+H  H16  1  0.49500519  0.09562664  0.56764440  1  0  0.095404  0  0.90895  0  0  0.103262  0  0.968506  0  0  0.10594  0  0.966651  0  0  0.13075  0.101255  0  0.97004  0
+H  H17  1  0.50496035  0.59564292  0.43234825  1  0  0.095588  0  0.908957  0  0  0.103302  0  0.968473  0  0  0.105983  0  0.966609  0  0  0.130766  0.101299  0  0.970006  0
+H  H18  1  0.67585806  0.98766221  0.43502729  1  0  0.294843  0  0.896643  0  0  0.273124  0  0.965509  0  0  0.282322  0  0.957923  0  0  0.313143  0.266591  0  0.970938  0
+H  H19  1  0.32411823  0.48767404  0.56497358  1  0  0.294829  0  0.896732  0  0  0.27313  0  0.965566  0  0  0.282319  0  0.957978  0  0  0.313129  0.2666  0  0.970992  0
+H  H20  1  0.38458799  0.93450129  0.37064504  1  0  0.297869  0  0.92117  0  0  0.274111  0  0.990607  0  0  0.284369  0  0.982491  0  0  0.307503  0.266844  0  0.996342  0
+H  H21  1  0.61537942  0.43450422  0.62935416  1  0  0.297884  0  0.921173  0  0  0.274117  0  0.990613  0  0  0.284367  0  0.982499  0  0  0.30753  0.26685  0  0.996348  0
+H  H22  1  0.45717240  0.03325314  0.21347080  1  0  0.081027  0  0.942258  0  0  0.095522  0  1.004392  0  0  0.095943  0  1.005034  0  0  0.11376  0.095126  0  1.004034  0
+H  H23  1  0.54279783  0.53324478  0.78653050  1  0  0.081017  0  0.942164  0  0  0.095503  0  1.004362  0  0  0.095923  0  1.005011  0  0  0.113745  0.095108  0  1.004004  0
+H  H24  1  0.71205447  0.12215335  0.29418931  1  0  0.070299  0  0.925273  0  0  0.08601  0  0.988171  0  0  0.086668  0  0.988272  0  0  0.111565  0.085365  0  0.988362  0
+H  H25  1  0.28792612  0.62216991  0.70581445  1  0  0.070124  0  0.925247  0  0  0.085883  0  0.988143  0  0  0.086542  0  0.988242  0  0  0.111485  0.085223  0  0.98836  0
+H  H26  1  0.14627956  0.18725210  0.26488691  1  0  0.066449  0  0.948776  0  0  0.0858  0  1.009974  0  0  0.086302  0  1.010662  0  0  0.093783  0.085358  0  1.009595  0
+H  H27  1  0.85369837  0.68723760  0.73511616  1  0  0.066313  0  0.948846  0  0  0.085668  0  1.010084  0  0  0.086172  0  1.010768  0  0  0.093687  0.085229  0  1.009707  0
+H  H28  1  0.39519553  0.29253992  0.24482062  1  0  0.082433  0  0.947669  0  0  0.102617  0  1.003471  0  0  0.103187  0  1.004688  0  0  0.097654  0.102104  0  1.002747  0
+H  H29  1  0.60481164  0.79254055  0.75519265  1  0  0.082287  0  0.947779  0  0  0.102529  0  1.00357  0  0  0.103099  0  1.004786  0  0  0.097623  0.10202  0  1.002853  0
+H  H30  1  0.24071813  0.30031351  0.45504581  1  0  0.089975  0  0.971426  0  0  0.100745  0  1.042193  0  0  0.103466  0  1.040289  0  0  0.105719  0.098643  0  1.043755  0
+H  H31  1  0.75927188  0.80029964  0.54496460  1  0  0.089838  0  0.971701  0  0  0.100581  0  1.042456  0  0  0.103338  0  1.040523  0  0  0.1057  0.09849  0  1.044017  0
+H  H32  1  0.57391686  0.28072779  0.45797245  1  0  0.094215  0  0.936064  0  0  0.109215  0  0.997304  0  0  0.111248  0  0.996937  0  0  0.106066  0.1077  0  0.997653  0
+H  H33  1  0.42606206  0.78074513  0.54203935  1  0  0.094091  0  0.936185  0  0  0.109128  0  0.997365  0  0  0.111153  0  0.997018  0  0  0.105995  0.107622  0  0.997713  0
+C  C34  1  0.55780819  0.26183231  0.76352540  1  0  0.712625  0  3.881617  0  0  0.664609  0  4.178934  0  0  0.6983  0  4.168575  0  0  0.22775  0.641798  0  4.185353  0
+C  C35  1  0.44218953  0.76182597  0.23647108  1  0  0.71254  0  3.881367  0  0  0.664489  0  4.178807  0  0  0.698181  0  4.168446  0  0  0.22776  0.641673  0  4.185226  0
+C  C36  1  0.62978660  0.16105983  0.85623738  1  0  -0.178535  0  3.718231  0  0  -0.161069  0  3.953896  0  0  -0.171437  0  3.973659  0  0  -0.023907  -0.15442  0  3.940743  0
+C  C37  1  0.37021997  0.66103560  0.14376475  1  0  -0.178176  0  3.717882  0  0  -0.16079  0  3.953555  0  0  -0.171166  0  3.973338  0  0  -0.023884  -0.154144  0  3.940396  0
+C  C38  1  0.47308861  0.05369058  0.86758318  1  0  0.260267  0  3.797396  0  0  0.245554  0  4.050034  0  0  0.259007  0  4.065855  0  0  0.091082  0.236435  0  4.039239  0
+C  C39  1  0.52695313  0.55367556  0.13241438  1  0  0.260085  0  3.797653  0  0  0.245539  0  4.050102  0  0  0.258994  0  4.065919  0  0  0.091188  0.236432  0  4.039295  0
+C  C40  1  0.53717576  0.96855601  0.96189327  1  0  -0.224195  0  3.774382  0  0  -0.240864  0  4.02542  0  0  -0.248193  0  4.045654  0  0  -0.117511  -0.236039  0  4.011862  0
+C  C41  1  0.46286478  0.46854781  0.03809653  1  0  -0.224053  0  3.774599  0  0  -0.240834  0  4.025549  0  0  -0.248147  0  4.045791  0  0  -0.117496  -0.236004  0  4.011978  0
+C  C42  1  0.75841990  0.98850393  0.04321445  1  0  -0.051059  0  3.796226  0  0  -0.06578  0  4.049388  0  0  -0.063256  0  4.067248  0  0  -0.092314  -0.067186  0  4.037225  0
+C  C43  1  0.24162037  0.48847752  0.95677399  1  0  -0.051112  0  3.796466  0  0  -0.065822  0  4.049627  0  0  -0.063283  0  4.067493  0  0  -0.092338  -0.067229  0  4.037473  0
+C  C44  1  0.91915757  0.09116832  0.02994635  1  0  -0.121604  0  3.815469  0  0  -0.138332  0  4.074027  0  0  -0.14333  0  4.094989  0  0  -0.113521  -0.135108  0  4.059812  0
+C  C45  1  0.08086279  0.59113493  0.97004428  1  0  -0.121429  0  3.815509  0  0  -0.138151  0  4.074087  0  0  -0.143144  0  4.09505  0  0  -0.113486  -0.134939  0  4.05989  0
+C  C46  1  0.85435413  0.17602701  0.93638824  1  0  -0.051335  0  3.766658  0  0  -0.074415  0  4.015225  0  0  -0.070568  0  4.032657  0  0  -0.083698  -0.076707  0  4.003469  0
+C  C47  1  0.14565963  0.67599398  0.06360523  1  0  -0.051548  0  3.766558  0  0  -0.074642  0  4.015192  0  0  -0.07083  0  4.032617  0  0  -0.083834  -0.076927  0  4.003437  0
+C  C48  1  0.10585866  0.93045711  0.78731601  1  0  -0.075001  0  3.648782  0  0  -0.173325  0  3.916018  0  0  -0.166161  0  3.920825  0  0  -0.139802  -0.177976  0  3.912508  0
+C  C49  1  0.89416955  0.43044465  0.21269541  1  0  -0.074994  0  3.648239  0  0  -0.17339  0  3.915577  0  0  -0.166227  0  3.920379  0  0  -0.139845  -0.178033  0  3.912057  0
+C  C50  1  0.10556477  0.06075737  0.49103059  1  0  0.666682  0  3.872377  0  0  0.621596  0  4.176437  0  0  0.652904  0  4.169541  0  0  0.222625  0.600478  0  4.180378  0
+C  C51  1  0.89444080  0.56077446  0.50895923  1  0  0.666813  0  3.872099  0  0  0.621479  0  4.176388  0  0  0.652785  0  4.169496  0  0  0.222512  0.60036  0  4.180328  0
+C  C52  1  0.37755945  0.10263035  0.48062904  1  0  0.018722  0  3.472016  0  0  -0.001386  0  3.712302  0  0  -0.001225  0  3.721775  0  0  0.017834  -0.001601  0  3.705943  0
+C  C53  1  0.62240230  0.60263547  0.51936691  1  0  0.018267  0  3.47215  0  0  -0.001277  0  3.711774  0  0  -0.001121  0  3.72125  0  0  0.017872  -0.0015  0  3.705408  0
+C  C54  1  0.51314103  0.09488390  0.28984711  1  0  0.04121  0  3.515748  0  0  -0.018562  0  3.774566  0  0  -0.013831  0  3.783828  0  0  -0.057943  -0.02166  0  3.768365  0
+C  C55  1  0.48684551  0.59488775  0.71015485  1  0  0.04145  0  3.515138  0  0  -0.018414  0  3.774166  0  0  -0.013698  0  3.783428  0  0  -0.057884  -0.021496  0  3.767969  0
+C  C56  1  0.34577548  0.21163668  0.29731279  1  0  -0.132967  0  3.675364  0  0  -0.1724  0  3.931634  0  0  -0.174102  0  3.945  0  0  -0.16145  -0.171011  0  3.92227  0
+C  C57  1  0.65421533  0.71164594  0.70268739  1  0  -0.132747  0  3.675182  0  0  -0.172319  0  3.931604  0  0  -0.174022  0  3.944982  0  0  -0.161348  -0.170932  0  3.922239  0
+C  C58  1  0.38612928  0.23821905  0.42874662  1  0  -0.152407  0  3.631936  0  0  -0.197498  0  3.888871  0  0  -0.198901  0  3.899732  0  0  -0.156074  -0.196291  0  3.881452  0
+C  C59  1  0.61384052  0.73822509  0.57125767  1  0  -0.152093  0  3.632395  0  0  -0.197145  0  3.88897  0  0  -0.198587  0  3.89982  0  0  -0.156001  -0.195953  0  3.881555  0
+N  N60  1  0.49369534  0.01819666  0.39823828  1  0  -0.307643  0  3.255006  0  0  -0.242829  0  3.462014  0  0  -0.257291  0  3.467697  0  0  -0.470373  -0.232966  0  3.458377  0
+N  N61  1  0.50627860  0.51819954  0.60175181  1  0  -0.30765  0  3.255052  0  0  -0.242941  0  3.461981  0  0  -0.257359  0  3.467614  0  0  -0.470377  -0.233074  0  3.458342  0
+O  O62  1  0.33060818  0.29851094  0.73972706  1  0  -0.709374  0  1.959468  0  0  -0.672156  0  2.207236  0  0  -0.692499  0  2.194098  0  0  -0.403558  -0.657948  0  2.216012  0
+O  O63  1  0.66937374  0.79851049  0.26025773  1  0  -0.709305  0  1.959625  0  0  -0.672037  0  2.207362  0  0  -0.692385  0  2.194238  0  0  -0.403437  -0.657832  0  2.216137  0
+O  O64  1  0.73577167  0.31049955  0.71676716  1  0  -0.72194  0  1.981076  0  0  -0.673702  0  2.218412  0  0  -0.69671  0  2.206329  0  0  -0.40215  -0.657549  0  2.226191  0
+O  O65  1  0.26422006  0.81048466  0.28324099  1  0  -0.722019  0  1.98082  0  0  -0.673802  0  2.218219  0  0  -0.696803  0  2.206126  0  0  -0.402271  -0.657645  0  2.225995  0
+O  O66  1  0.26973659  0.03749689  0.78112252  1  0  -0.246619  0  2.396551  0  0  -0.170016  0  2.636724  0  0  -0.188772  0  2.641003  0  0  -0.169774  -0.156761  0  2.633237  0
+O  O67  1  0.73029035  0.53748311  0.21888138  1  0  -0.246653  0  2.396319  0  0  -0.170047  0  2.636428  0  0  -0.188799  0  2.640698  0  0  -0.16988  -0.156797  0  2.632939  0
+O  O68  1  0.97718498  0.14036517  0.53829572  1  0  -0.692874  0  1.949237  0  0  -0.656183  0  2.195265  0  0  -0.677863  0  2.184983  0  0  -0.389005  -0.641158  0  2.201902  0
+O  O69  1  0.02280843  0.64035856  0.46169900  1  0  -0.692684  0  1.949575  0  0  -0.655992  0  2.195753  0  0  -0.677658  0  2.185467  0  0  -0.388928  -0.64097  0  2.202392  0
+O  O70  1  0.02567896  0.95099375  0.45225205  1  0  -0.699354  0  1.962315  0  0  -0.653801  0  2.2009  0  0  -0.676055  0  2.189389  0  0  -0.368525  -0.638282  0  2.208329  0
+O  O71  1  0.97427680  0.45098032  0.54774142  1  0  -0.699481  0  1.961798  0  0  -0.653896  0  2.200501  0  0  -0.676163  0  2.188996  0  0  -0.368451  -0.638362  0  2.207913  0

qmof_database/relaxed_structures/qmof-933d49a.cif

@@ -0,0 +1,145 @@
+# generated using pymatgen
+data_K3CdH18C14N3O10
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.75841033
+_cell_length_b   9.06021055
+_cell_length_c   15.28381152
+_cell_angle_alpha   97.64744828
+_cell_angle_beta   96.22021774
+_cell_angle_gamma   104.51861645
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   K3CdH18C14N3O10
+_chemical_formula_sum   'K6 Cd2 H36 C28 N6 O20'
+_cell_volume   1150.88175923
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+K  K0  1  0.83463231  0.33009428  0.53889483  1  0  0.922963  0  0.456672  0  0  0.877019  0  0.623614  0  0  0.892924  0  0.599241  0  0  0.829819  0.865127  0  0.641035  0
+K  K1  1  0.16536117  0.66990186  0.46110547  1  0  0.922971  0  0.456662  0  0  0.877033  0  0.623591  0  0  0.892932  0  0.599229  0  0  0.829821  0.865124  0  0.641036  0
+K  K2  1  0.36894013  0.28916050  0.52448143  1  0  0.928893  0  0.435222  0  0  0.886027  0  0.592437  0  0  0.901437  0  0.569792  0  0  0.839146  0.874417  0  0.608759  0
+K  K3  1  0.63105935  0.71084152  0.47551640  1  0  0.928901  0  0.435233  0  0  0.886027  0  0.592453  0  0  0.901426  0  0.569827  0  0  0.839155  0.874416  0  0.608775  0
+K  K4  1  0.70187964  0.62003749  0.09847257  1  0  0.910308  0  0.446247  0  0  0.864618  0  0.61805  0  0  0.882113  0  0.593285  0  0  0.770612  0.851319  0  0.636105  0
+K  K5  1  0.29811526  0.37995954  0.90151742  1  0  0.910339  0  0.446227  0  0  0.864609  0  0.618091  0  0  0.882103  0  0.593326  0  0  0.770619  0.851308  0  0.63615  0
+Cd  Cd6  1  0.77554328  0.95159113  0.74189132  1  0  1.073554  0  1.673015  0  0  0.889791  0  2.070943  0  0  0.945834  0  2.026513  0  0  0.775562  0.849798  0  2.101312  0
+Cd  Cd7  1  0.22445806  0.04840416  0.25810813  1  0  1.073472  0  1.673088  0  0  0.889763  0  2.070944  0  0  0.9458  0  2.026516  0  0  0.77557  0.849763  0  2.101305  0
+H  H8  1  0.46892269  0.06610271  0.91867446  1  0  0.08798  0  0.943552  0  0  0.10259  0  1.00649  0  0  0.103918  0  1.006599  0  0  0.107777  0.101547  0  1.006563  0
+H  H9  1  0.53107714  0.93389591  0.08132380  1  0  0.088031  0  0.943517  0  0  0.10265  0  1.006436  0  0  0.103978  0  1.006549  0  0  0.107801  0.101609  0  1.006512  0
+H  H10  1  0.63498910  0.99365191  0.94733204  1  0  0.086389  0  0.944994  0  0  0.101227  0  1.009124  0  0  0.10266  0  1.008286  0  0  0.110851  0.100044  0  1.009967  0
+H  H11  1  0.36501332  0.00634802  0.05266845  1  0  0.086425  0  0.944972  0  0  0.10126  0  1.0091  0  0  0.102691  0  1.008268  0  0  0.110863  0.100084  0  1.00994  0
+H  H12  1  0.38566097  0.78833367  0.87953122  1  0  0.076132  0  0.927122  0  0  0.092601  0  0.990391  0  0  0.093352  0  0.990758  0  0  0.107344  0.091925  0  0.990307  0
+H  H13  1  0.61434234  0.21166513  0.12046794  1  0  0.076139  0  0.927165  0  0  0.09261  0  0.990422  0  0  0.093359  0  0.990795  0  0  0.107346  0.091934  0  0.990337  0
+H  H14  1  0.38197069  0.87047808  0.78072789  1  0  0.06145  0  0.948671  0  0  0.078951  0  1.011165  0  0  0.079376  0  1.011161  0  0  0.10502  0.078505  0  1.011395  0
+H  H15  1  0.61803235  0.12951953  0.21927051  1  0  0.061458  0  0.948704  0  0  0.078954  0  1.011195  0  0  0.079379  0  1.011192  0  0  0.105018  0.078507  0  1.011426  0
+H  H16  1  0.57150148  0.59664484  0.88531536  1  0  0.053662  0  0.967173  0  0  0.066196  0  1.043926  0  0  0.067692  0  1.042556  0  0  0.098172  0.064988  0  1.04508  0
+H  H17  1  0.42849541  0.40335607  0.11468746  1  0  0.053593  0  0.967121  0  0  0.066127  0  1.043883  0  0  0.067605  0  1.042526  0  0  0.098142  0.064909  0  1.045045  0
+H  H18  1  0.69397396  0.78505145  0.92356296  1  0  0.087199  0  0.974938  0  0  0.1049  0  1.035181  0  0  0.106231  0  1.034653  0  0  0.115007  0.103837  0  1.035694  0
+H  H19  1  0.30602436  0.21495059  0.07643741  1  0  0.087172  0  0.974908  0  0  0.104881  0  1.035149  0  0  0.10621  0  1.034616  0  0  0.115008  0.103818  0  1.035663  0
+H  H20  1  0.84216904  0.58922506  0.87717184  1  0  0.079304  0  0.91404  0  0  0.098428  0  0.971888  0  0  0.098996  0  0.972068  0  0  0.112813  0.097852  0  0.971992  0
+H  H21  1  0.15783249  0.41077612  0.12283326  1  0  0.079384  0  0.914067  0  0  0.098467  0  0.971961  0  0  0.099063  0  0.972107  0  0  0.112851  0.09789  0  0.972067  0
+H  H22  1  0.74357603  0.56074694  0.76632659  1  0  0.076066  0  0.944268  0  0  0.094096  0  1.003457  0  0  0.094682  0  1.004119  0  0  0.111049  0.093581  0  1.003147  0
+H  H23  1  0.25642702  0.43925090  0.23367903  1  0  0.076049  0  0.944278  0  0  0.094113  0  1.003426  0  0  0.094699  0  1.004091  0  0  0.111015  0.093579  0  1.003142  0
+H  H24  1  0.52850267  0.27137977  0.80582683  1  0  0.086251  0  0.968998  0  0  0.095114  0  1.040786  0  0  0.098702  0  1.037255  0  0  0.105161  0.092488  0  1.043449  0
+H  H25  1  0.47150002  0.72862127  0.19417179  1  0  0.086225  0  0.969032  0  0  0.095087  0  1.040808  0  0  0.098674  0  1.03728  0  0  0.105152  0.092457  0  1.043475  0
+H  H26  1  0.45582914  0.08144673  0.74235210  1  0  0.102902  0  0.926105  0  0  0.119825  0  0.982053  0  0  0.122369  0  0.98003  0  0  0.12081  0.117983  0  0.983638  0
+H  H27  1  0.54417007  0.91855425  0.25764956  1  0  0.102899  0  0.926126  0  0  0.119803  0  0.982082  0  0  0.122346  0  0.980063  0  0  0.120805  0.11796  0  0.983665  0
+H  H28  1  0.85316285  0.30584343  0.85849975  1  0  0.100672  0  0.916731  0  0  0.116203  0  0.975571  0  0  0.118472  0  0.973988  0  0  0.117578  0.114593  0  0.976765  0
+H  H29  1  0.14683369  0.69416080  0.14150000  1  0  0.100691  0  0.916702  0  0  0.116248  0  0.975533  0  0  0.118516  0  0.973959  0  0  0.117595  0.114638  0  0.976729  0
+H  H30  1  0.86146489  0.17607063  0.93382890  1  0  0.092941  0  0.945167  0  0  0.105769  0  1.011125  0  0  0.107238  0  1.010469  0  0  0.111268  0.104608  0  1.011813  0
+H  H31  1  0.13853691  0.82393153  0.06617039  1  0  0.092968  0  0.94515  0  0  0.105834  0  1.011079  0  0  0.107307  0  1.010415  0  0  0.111316  0.104671  0  1.01177  0
+H  H32  1  0.34586702  0.59119272  0.73933916  1  0  0.074328  0  0.922117  0  0  0.088185  0  0.989308  0  0  0.091051  0  0.986132  0  0  0.111854  0.086057  0  0.991781  0
+H  H33  1  0.65413459  0.40880374  0.26066038  1  0  0.074335  0  0.922203  0  0  0.088194  0  0.989377  0  0  0.091065  0  0.986197  0  0  0.11185  0.086058  0  0.991856  0
+H  H34  1  0.52265902  0.54470563  0.71511068  1  0  0.103138  0  0.961346  0  0  0.116831  0  1.026302  0  0  0.119782  0  1.023855  0  0  0.120602  0.114678  0  1.028191  0
+H  H35  1  0.47734135  0.45529536  0.28488974  1  0  0.103202  0  0.961288  0  0  0.116889  0  1.026244  0  0  0.119841  0  1.0238  0  0  0.120638  0.114735  0  1.028132  0
+H  H36  1  0.02632165  0.61749279  0.75120592  1  0  0.092348  0  0.912875  0  0  0.105893  0  0.974479  0  0  0.109023  0  0.971341  0  0  0.114958  0.103579  0  0.976937  0
+H  H37  1  0.97367989  0.38250847  0.24880180  1  0  0.092353  0  0.912822  0  0  0.105875  0  0.974439  0  0  0.109001  0  0.971299  0  0  0.114979  0.103562  0  0.976902  0
+H  H38  1  0.11945641  0.81499600  0.75246062  1  0  0.101657  0  0.92746  0  0  0.12012  0  0.982917  0  0  0.121227  0  0.982776  0  0  0.119694  0.119309  0  0.983106  0
+H  H39  1  0.88054772  0.18500650  0.24754670  1  0  0.101666  0  0.927372  0  0  0.120088  0  0.982879  0  0  0.121193  0  0.982733  0  0  0.119684  0.119276  0  0.983072  0
+H  H40  1  0.09303574  0.80831831  0.91544945  1  0  0.11123  0  0.96094  0  0  0.121856  0  1.027116  0  0  0.124993  0  1.025016  0  0  0.107342  0.119493  0  1.02881  0
+H  H41  1  0.90696100  0.19169188  0.08455858  1  0  0.111198  0  0.960901  0  0  0.121836  0  1.02711  0  0  0.124981  0  1.024988  0  0  0.107325  0.119472  0  1.028807  0
+H  H42  1  0.93222995  0.88404474  0.94081236  1  0  0.105821  0  0.954226  0  0  0.119502  0  1.016907  0  0  0.121543  0  1.016318  0  0  0.114991  0.11798  0  1.017511  0
+H  H43  1  0.06776267  0.11596735  0.05918833  1  0  0.105797  0  0.954153  0  0  0.119485  0  1.016877  0  0  0.121528  0  1.016282  0  0  0.114985  0.117961  0  1.017485  0
+C  C44  1  0.55489411  0.00952528  0.89083872  1  0  -0.051725  0  3.625195  0  0  -0.109336  0  3.882272  0  0  -0.107443  0  3.895036  0  0  -0.075895  -0.110502  0  3.873521  0
+C  C45  1  0.44511001  0.99047700  0.10916139  1  0  -0.05186  0  3.625337  0  0  -0.109499  0  3.882466  0  0  -0.107613  0  3.895237  0  0  -0.07594  -0.110648  0  3.873664  0
+C  C46  1  0.46206788  0.85343242  0.83672345  1  0  -0.024757  0  3.649323  0  0  -0.083933  0  3.911967  0  0  -0.081189  0  3.925367  0  0  -0.068915  -0.085637  0  3.902702  0
+C  C47  1  0.53793482  0.14656867  0.16327713  1  0  -0.024813  0  3.649375  0  0  -0.083939  0  3.911947  0  0  -0.081197  0  3.925352  0  0  -0.068893  -0.085639  0  3.902687  0
+C  C48  1  0.64919504  0.69674140  0.86359176  1  0  -0.051141  0  3.670875  0  0  -0.113377  0  3.932052  0  0  -0.11121  0  3.945044  0  0  -0.075461  -0.114582  0  3.922961  0
+C  C49  1  0.35080185  0.30325948  0.13640975  1  0  -0.051009  0  3.67059  0  0  -0.113261  0  3.931823  0  0  -0.111078  0  3.944818  0  0  -0.075421  -0.11446  0  3.922738  0
+C  C50  1  0.78714018  0.64627966  0.82777049  1  0  -0.028853  0  3.629233  0  0  -0.086994  0  3.889578  0  0  -0.084459  0  3.902863  0  0  -0.065361  -0.088594  0  3.880401  0
+C  C51  1  0.21285992  0.35372029  0.17223377  1  0  -0.02903  0  3.62929  0  0  -0.087199  0  3.889678  0  0  -0.084681  0  3.902959  0  0  -0.065393  -0.088792  0  3.880507  0
+C  C52  1  0.56420135  0.17238375  0.77321568  1  0  -0.182171  0  3.665875  0  0  -0.23797  0  3.915923  0  0  -0.239421  0  3.922725  0  0  -0.075832  -0.236899  0  3.911113  0
+C  C53  1  0.43579902  0.82761718  0.22678278  1  0  -0.18214  0  3.665905  0  0  -0.237903  0  3.91594  0  0  -0.239357  0  3.922736  0  0  -0.075827  -0.236825  0  3.911118  0
+C  C54  1  0.65159271  0.22201925  0.69594795  1  0  0.685569  0  3.895533  0  0  0.641377  0  4.200519  0  0  0.674123  0  4.193559  0  0  0.186348  0.619093  0  4.204528  0
+C  C55  1  0.34839817  0.77797550  0.30404751  1  0  0.685412  0  3.895445  0  0  0.641227  0  4.200405  0  0  0.673973  0  4.193455  0  0  0.186334  0.618942  0  4.204411  0
+C  C56  1  0.78141315  0.23215719  0.89915999  1  0  -0.168826  0  3.622124  0  0  -0.225155  0  3.87378  0  0  -0.225572  0  3.881362  0  0  -0.073317  -0.224917  0  3.868682  0
+C  C57  1  0.21858721  0.76784376  0.10083912  1  0  -0.168885  0  3.622032  0  0  -0.22529  0  3.873768  0  0  -0.225714  0  3.881352  0  0  -0.073399  -0.225054  0  3.868677  0
+C  C58  1  0.72717826  0.33754401  0.97060215  1  0  0.665797  0  3.924435  0  0  0.626303  0  4.228389  0  0  0.658203  0  4.221061  0  0  0.16717  0.604699  0  4.232547  0
+C  C59  1  0.27281781  0.66245328  0.02939513  1  0  0.665804  0  3.924089  0  0  0.626345  0  4.228021  0  0  0.658241  0  4.220701  0  0  0.167192  0.604742  0  4.232185  0
+C  C60  1  0.46751134  0.64104617  0.72436525  1  0  -0.175399  0  3.686872  0  0  -0.234187  0  3.942936  0  0  -0.235386  0  3.950485  0  0  -0.07027  -0.233365  0  3.937837  0
+C  C61  1  0.53248902  0.35895472  0.27563190  1  0  -0.175527  0  3.686877  0  0  -0.234309  0  3.942955  0  0  -0.235519  0  3.950513  0  0  -0.070306  -0.233478  0  3.937851  0
+C  C62  1  0.44965314  0.69367977  0.63354105  1  0  0.667992  0  3.950599  0  0  0.627184  0  4.2555  0  0  0.659209  0  4.248645  0  0  0.16217  0.605473  0  4.259306  0
+C  C63  1  0.55036422  0.30632986  0.36645779  1  0  0.66796  0  3.950458  0  0  0.627142  0  4.255376  0  0  0.659167  0  4.248529  0  0  0.162252  0.605432  0  4.25918  0
+C  C64  1  0.00281196  0.72886734  0.74197676  1  0  -0.166968  0  3.651395  0  0  -0.223952  0  3.904832  0  0  -0.22493  0  3.91289  0  0  -0.066141  -0.223309  0  3.899345  0
+C  C65  1  0.99719074  0.27113389  0.25802841  1  0  -0.166902  0  3.651332  0  0  -0.22386  0  3.904704  0  0  -0.224821  0  3.912738  0  0  -0.066123  -0.223226  0  3.899221  0
+C  C66  1  0.93591814  0.72046580  0.64373701  1  0  0.695542  0  3.900643  0  0  0.650682  0  4.206718  0  0  0.683687  0  4.198833  0  0  0.199858  0.628228  0  4.211368  0
+C  C67  1  0.06408526  0.27952851  0.35626446  1  0  0.695446  0  3.900697  0  0  0.650683  0  4.20661  0  0  0.683689  0  4.198717  0  0  0.19984  0.628231  0  4.211265  0
+C  C68  1  0.00863477  0.86969210  0.88932175  1  0  -0.202248  0  3.66489  0  0  -0.255524  0  3.912195  0  0  -0.257805  0  3.920098  0  0  -0.086243  -0.253861  0  3.906774  0
+C  C69  1  0.99136231  0.13031458  0.11068278  1  0  -0.202146  0  3.664667  0  0  -0.255515  0  3.9121  0  0  -0.257793  0  3.919998  0  0  -0.086201  -0.253851  0  3.906673  0
+C  C70  1  0.09772167  0.03204415  0.87839217  1  0  0.657016  0  3.946795  0  0  0.610963  0  4.25715  0  0  0.643209  0  4.25063  0  0  0.16944  0.589059  0  4.260746  0
+C  C71  1  0.90227888  0.96796248  0.12160604  1  0  0.657223  0  3.946335  0  0  0.611165  0  4.256734  0  0  0.643411  0  4.250208  0  0  0.169572  0.589258  0  4.260338  0
+N  N72  1  0.65574144  0.11016407  0.83851935  1  0  -0.179576  0  3.282148  0  0  -0.083201  0  3.515987  0  0  -0.101018  0  3.539658  0  0  -0.340676  -0.070666  0  3.499147  0
+N  N73  1  0.34426125  0.88983696  0.16147927  1  0  -0.179489  0  3.282124  0  0  -0.083186  0  3.516123  0  0  -0.100963  0  3.539687  0  0  -0.340658  -0.070651  0  3.49929  0
+N  N74  1  0.56218511  0.76129754  0.79728386  1  0  -0.210385  0  3.298532  0  0  -0.114817  0  3.536506  0  0  -0.132525  0  3.560177  0  0  -0.345253  -0.102437  0  3.519713  0
+N  N75  1  0.43781240  0.23870100  0.20271490  1  0  -0.210262  0  3.298282  0  0  -0.11473  0  3.536282  0  0  -0.13243  0  3.559938  0  0  -0.345311  -0.102354  0  3.51949  0
+N  N76  1  0.90731884  0.77821227  0.80739079  1  0  -0.180404  0  3.316645  0  0  -0.085509  0  3.549923  0  0  -0.10281  0  3.573471  0  0  -0.346954  -0.073345  0  3.533176  0
+N  N77  1  0.09268242  0.22178773  0.19261355  1  0  -0.180373  0  3.316564  0  0  -0.08538  0  3.549674  0  0  -0.102716  0  3.573338  0  0  -0.346919  -0.073185  0  3.532821  0
+O  O78  1  0.76532744  0.16517715  0.67558079  1  0  -0.681859  0  1.971154  0  0  -0.616181  0  2.206231  0  0  -0.643859  0  2.193197  0  0  -0.391288  -0.596818  0  2.214724  0
+O  O79  1  0.23466987  0.83481564  0.32441692  1  0  -0.681815  0  1.971131  0  0  -0.616156  0  2.206214  0  0  -0.643831  0  2.193185  0  0  -0.391342  -0.596794  0  2.214707  0
+O  O80  1  0.60248720  0.31744279  0.65454974  1  0  -0.73857  0  1.93571  0  0  -0.696683  0  2.175511  0  0  -0.720568  0  2.163777  0  0  -0.477296  -0.679869  0  2.183122  0
+O  O81  1  0.39750583  0.68254647  0.34545006  1  0  -0.738483  0  1.93563  0  0  -0.696589  0  2.175418  0  0  -0.720475  0  2.16369  0  0  -0.477238  -0.67977  0  2.183023  0
+O  O82  1  0.82018234  0.38410413  0.04421461  1  0  -0.701154  0  1.886592  0  0  -0.659862  0  2.114829  0  0  -0.683117  0  2.10445  0  0  -0.431317  -0.64341  0  2.121418  0
+O  O83  1  0.17980328  0.61589277  0.95578394  1  0  -0.701166  0  1.886283  0  0  -0.659853  0  2.114475  0  0  -0.683107  0  2.104096  0  0  -0.43126  -0.643403  0  2.121063  0
+O  O84  1  0.59768559  0.37421448  0.95163498  1  0  -0.743203  0  1.95262  0  0  -0.697494  0  2.200034  0  0  -0.722503  0  2.190408  0  0  -0.478272  -0.679737  0  2.206073  0
+O  O85  1  0.40230413  0.62578015  0.04835844  1  0  -0.743187  0  1.952614  0  0  -0.697478  0  2.199996  0  0  -0.722486  0  2.190373  0  0  -0.478298  -0.679702  0  2.205991  0
+O  O86  1  0.50763345  0.83416030  0.62699040  1  0  -0.68798  0  1.922593  0  0  -0.638544  0  2.150538  0  0  -0.66335  0  2.139981  0  0  -0.377781  -0.621146  0  2.157281  0
+O  O87  1  0.49237443  0.16584325  0.37300872  1  0  -0.687983  0  1.92218  0  0  -0.638543  0  2.150126  0  0  -0.663353  0  2.139572  0  0  -0.377816  -0.621147  0  2.15687  0
+O  O88  1  0.37899112  0.58638990  0.56838277  1  0  -0.78842  0  1.961334  0  0  -0.745525  0  2.208258  0  0  -0.769764  0  2.195593  0  0  -0.551937  -0.728324  0  2.216404  0
+O  O89  1  0.62101416  0.41361235  0.43161478  1  0  -0.78839  0  1.961581  0  0  -0.745496  0  2.208526  0  0  -0.769731  0  2.195859  0  0  -0.55198  -0.728301  0  2.216673  0
+O  O90  1  0.84716827  0.80729848  0.62402091  1  0  -0.698353  0  2.012412  0  0  -0.632354  0  2.256139  0  0  -0.660487  0  2.242894  0  0  -0.407716  -0.61265  0  2.264727  0
+O  O91  1  0.15282912  0.19268973  0.37597583  1  0  -0.698304  0  2.012329  0  0  -0.632348  0  2.256016  0  0  -0.660481  0  2.242765  0  0  -0.407695  -0.612647  0  2.26461  0
+O  O92  1  0.97956711  0.63147799  0.58678698  1  0  -0.7497  0  1.94614  0  0  -0.707153  0  2.187336  0  0  -0.730376  0  2.173702  0  0  -0.499961  -0.690768  0  2.196248  0
+O  O93  1  0.02043916  0.36851877  0.41321615  1  0  -0.749693  0  1.946161  0  0  -0.707186  0  2.187315  0  0  -0.730408  0  2.173677  0  0  -0.499978  -0.690802  0  2.196226  0
+O  O94  1  0.04954619  0.09151047  0.81287965  1  0  -0.694215  0  1.927303  0  0  -0.638818  0  2.162578  0  0  -0.664559  0  2.15059  0  0  -0.374798  -0.620656  0  2.170237  0
+O  O95  1  0.95045139  0.90848330  0.18711225  1  0  -0.694274  0  1.927054  0  0  -0.638885  0  2.162337  0  0  -0.66463  0  2.150357  0  0  -0.374875  -0.620728  0  2.170005  0
+O  O96  1  0.21431561  0.10001918  0.93886073  1  0  -0.681225  0  1.952916  0  0  -0.635685  0  2.19148  0  0  -0.659693  0  2.182375  0  0  -0.431767  -0.618773  0  2.197279  0
+O  O97  1  0.78568281  0.89999302  0.06113576  1  0  -0.681352  0  1.952745  0  0  -0.635786  0  2.191283  0  0  -0.659794  0  2.182181  0  0  -0.431817  -0.618875  0  2.197084  0

qmof_database/relaxed_structures/qmof-9ccd37c.cif

@@ -0,0 +1,83 @@
+# generated using pymatgen
+data_BaH4C6N2O5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.65156950
+_cell_length_b   8.06147943
+_cell_length_c   9.82792207
+_cell_angle_alpha   93.98963967
+_cell_angle_beta   105.49511026
+_cell_angle_gamma   96.82970583
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   BaH4C6N2O5
+_chemical_formula_sum   'Ba2 H8 C12 N4 O10'
+_cell_volume   426.01374870
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Ba  Ba0  1  0.31658944  0.21653892  0.05284611  1  0  1.577969  0  1.202042  0  0  1.408139  0  1.6173  0  0  1.451989  0  1.572583  0  0  0.984768  1.375336  0  1.650056  0
+Ba  Ba1  1  0.68341378  0.78346084  0.94715492  1  0  1.577988  0  1.202023  0  0  1.408173  0  1.617266  0  0  1.452027  0  1.572555  0  0  0.984778  1.375365  0  1.650013  0
+H  H2  1  0.32515226  0.30111798  0.66296234  1  0  0.116414  0  0.952049  0  0  0.124033  0  1.016956  0  0  0.127821  0  1.014868  0  0  0.116226  0.121308  0  1.018694  0
+H  H3  1  0.67485094  0.69888179  0.33704072  1  0  0.116295  0  0.952027  0  0  0.123881  0  1.016993  0  0  0.127663  0  1.014921  0  0  0.116175  0.121155  0  1.018731  0
+H  H4  1  0.82482927  0.14731595  0.34694152  1  0  0.078483  0  0.954885  0  0  0.084677  0  1.025251  0  0  0.087835  0  1.022139  0  0  0.121117  0.082427  0  1.02751  0
+H  H5  1  0.17515560  0.85268373  0.65305359  1  0  0.078486  0  0.954862  0  0  0.084676  0  1.025226  0  0  0.087835  0  1.022113  0  0  0.121105  0.082424  0  1.027486  0
+H  H6  1  0.94966868  0.08043009  0.60083040  1  0  0.109751  0  0.957305  0  0  0.118058  0  1.023639  0  0  0.121379  0  1.022155  0  0  0.113102  0.115539  0  1.025014  0
+H  H7  1  0.05032463  0.91956585  0.39916378  1  0  0.109763  0  0.957252  0  0  0.118067  0  1.023597  0  0  0.121387  0  1.022115  0  0  0.11309  0.115542  0  1.02497  0
+H  H8  1  0.23255431  0.36753933  0.41016241  1  0  0.07177  0  0.939088  0  0  0.079385  0  1.003012  0  0  0.081905  0  1.001612  0  0  0.115517  0.077522  0  1.004211  0
+H  H9  1  0.76745013  0.63246674  0.58984526  1  0  0.071717  0  0.939061  0  0  0.079325  0  1.003008  0  0  0.081869  0  1.001582  0  0  0.115507  0.077463  0  1.004209  0
+C  C10  1  0.69111829  0.11774880  0.79335157  1  0  0.666551  0  3.930042  0  0  0.614077  0  4.223841  0  0  0.648498  0  4.214307  0  0  0.217944  0.590517  0  4.229599  0
+C  C11  1  0.30887674  0.88225597  0.20665150  1  0  0.666611  0  3.929979  0  0  0.614047  0  4.223936  0  0  0.648484  0  4.214372  0  0  0.217899  0.590459  0  4.229736  0
+C  C12  1  0.64196032  0.18105788  0.64928237  1  0  -0.001814  0  3.720743  0  0  0.018197  0  3.949767  0  0  0.016275  0  3.968878  0  0  0.009848  0.019672  0  3.936574  0
+C  C13  1  0.35803454  0.81893682  0.35071504  1  0  -0.001862  0  3.720759  0  0  0.018141  0  3.949849  0  0  0.016212  0  3.968956  0  0  0.009886  0.019625  0  3.93666  0
+C  C14  1  0.44015048  0.26563687  0.59589587  1  0  -0.116441  0  3.684927  0  0  -0.139887  0  3.934442  0  0  -0.144563  0  3.954198  0  0  -0.071327  -0.137016  0  3.921429  0
+C  C15  1  0.55984325  0.73436162  0.40410972  1  0  -0.116335  0  3.685035  0  0  -0.139735  0  3.93459  0  0  -0.144414  0  3.954359  0  0  -0.07131  -0.136863  0  3.921572  0
+C  C16  1  0.72106743  0.18207006  0.42100656  1  0  0.108701  0  3.741783  0  0  0.082572  0  4.001281  0  0  0.087499  0  4.019526  0  0  0.04292  0.079469  0  3.988322  0
+C  C17  1  0.27892559  0.81792464  0.57899159  1  0  0.108635  0  3.741935  0  0  0.08253  0  4.001396  0  0  0.087457  0  4.019639  0  0  0.042931  0.079427  0  3.98844  0
+C  C18  1  0.78916223  0.14362639  0.56089237  1  0  -0.123895  0  3.705214  0  0  -0.146506  0  3.952173  0  0  -0.15158  0  3.973778  0  0  -0.075806  -0.142655  0  3.937118  0
+C  C19  1  0.21083078  0.85636831  0.43910781  1  0  -0.123929  0  3.705267  0  0  -0.146541  0  3.952234  0  0  -0.15162  0  3.973849  0  0  -0.075843  -0.142692  0  3.937192  0
+C  C20  1  0.38890839  0.30202836  0.45550369  1  0  0.116401  0  3.743513  0  0  0.091188  0  4.005564  0  0  0.095827  0  4.024227  0  0  0.046285  0.088052  0  3.993273  0
+C  C21  1  0.61109217  0.69797642  0.54449720  1  0  0.116553  0  3.743575  0  0  0.091327  0  4.005655  0  0  0.095951  0  4.024311  0  0  0.046326  0.08819  0  3.993369  0
+N  N22  1  0.52176669  0.25772853  0.36704399  1  0  -0.372751  0  3.156859  0  0  -0.321121  0  3.427116  0  0  -0.334869  0  3.445101  0  0  -0.357018  -0.311287  0  3.414602  0
+N  N23  1  0.47822655  0.74227621  0.63295269  1  0  -0.372732  0  3.156892  0  0  -0.321102  0  3.427142  0  0  -0.33485  0  3.445132  0  0  -0.356995  -0.31127  0  3.414637  0
+N  N24  1  0.90041469  0.43304830  0.14033190  1  0  0.690107  0  4.17774  0  0  0.723181  0  4.467901  0  0  0.750061  0  4.473934  0  0  0.088689  0.703477  0  4.463606  0
+N  N25  1  0.09959484  0.56695524  0.85966727  1  0  0.690172  0  4.177627  0  0  0.72331  0  4.467739  0  0  0.750131  0  4.47387  0  0  0.08869  0.70374  0  4.46328  0
+O  O26  1  0.51261446  0.09977542  0.84983680  1  0  -0.715414  0  1.974292  0  0  -0.648054  0  2.220484  0  0  -0.675617  0  2.210683  0  0  -0.387909  -0.628555  0  2.227108  0
+O  O27  1  0.48738251  0.90022054  0.15015999  1  0  -0.715476  0  1.974146  0  0  -0.64808  0  2.22038  0  0  -0.675652  0  2.21057  0  0  -0.38792  -0.628574  0  2.227016  0
+O  O28  1  0.90158800  0.07198890  0.84597172  1  0  -0.717949  0  1.984566  0  0  -0.653548  0  2.234975  0  0  -0.680016  0  2.224021  0  0  -0.393758  -0.635347  0  2.24274  0
+O  O29  1  0.09841657  0.92800834  0.15402634  1  0  -0.717908  0  1.984661  0  0  -0.653465  0  2.235105  0  0  -0.679935  0  2.224142  0  0  -0.393718  -0.635256  0  2.242886  0
+O  O30  1  0.71753278  0.51379030  0.13036023  1  0  -0.514267  0  1.798295  0  0  -0.494161  0  2.027535  0  0  -0.510471  0  2.020688  0  0  -0.207009  -0.481946  0  2.032317  0
+O  O31  1  0.28248065  0.48621453  0.86964267  1  0  -0.51429  0  1.798209  0  0  -0.49418  0  2.027403  0  0  -0.510465  0  2.020584  0  0  -0.207008  -0.482043  0  2.032207  0
+O  O32  1  0.86508747  0.27361111  0.13775834  1  0  -0.507798  0  1.796492  0  0  -0.486999  0  2.023175  0  0  -0.503238  0  2.017172  0  0  -0.19411  -0.474773  0  2.027168  0
+O  O33  1  0.13492386  0.72639245  0.86224519  1  0  -0.507896  0  1.796586  0  0  -0.487098  0  2.023243  0  0  -0.50333  0  2.017291  0  0  -0.194107  -0.47488  0  2.027117  0
+O  O34  1  0.11448458  0.50790497  0.15107067  1  0  -0.465826  0  1.79067  0  0  -0.453251  0  2.010604  0  0  -0.468727  0  2.007315  0  0  -0.169477  -0.44175  0  2.012715  0
+O  O35  1  0.88552314  0.49209855  0.84892415  1  0  -0.465786  0  1.790568  0  0  -0.453256  0  2.010481  0  0  -0.468756  0  2.007311  0  0  -0.169487  -0.441799  0  2.012543  0

qmof_database/relaxed_structures/qmof-9f111f7.cif

@@ -0,0 +1,157 @@
+# generated using pymatgen
+data_CuH14C8N2O3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.40153527
+_cell_length_b   10.03933834
+_cell_length_c   10.71761425
+_cell_angle_alpha   89.98866904
+_cell_angle_beta   89.99818142
+_cell_angle_gamma   89.99903142
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH14C8N2O3
+_chemical_formula_sum   'Cu4 H56 C32 N8 O12'
+_cell_volume   1011.58407429
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_charge
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.74196037  0.14660231  0.53342147  1  0.853828  0.683673  1.855959  0.483  1.081587  0.607025  0.835086  0.782313  2.26762  0.605  0.926804  0.859426  2.191467  0.69  0.729617  0.777227  0.722386  2.321873  0.547
+Cu  Cu1  1  0.75803151  0.85324202  0.03364559  1  0.853545  -0.683265  1.855504  -0.483  1.08184  -0.606796  0.834683  -0.781949  2.26718  -0.605  0.926441  -0.859043  2.191122  -0.69  0.729633  0.777093  -0.722063  2.321117  -0.546
+Cu  Cu2  1  0.25802588  0.64671025  0.96640422  1  0.853697  0.683352  1.855815  0.483  1.081437  0.606851  0.834893  0.782022  2.267447  0.605  0.926567  0.859124  2.191419  0.69  0.729561  0.77714  0.722112  2.321567  0.547
+Cu  Cu3  1  0.24196686  0.35344965  0.46659987  1  0.853958  -0.683693  1.855944  -0.483  1.08169  -0.607034  0.834707  -0.782353  2.268255  -0.605  0.926823  -0.859494  2.191733  -0.69  0.729644  0.777114  -0.722401  2.322142  -0.547
+H  H4  1  0.49049159  0.13569360  0.61329916  1  0.308623  -0.000305  0.924717  -0.002  0.467278  0.000206  0.294513  0.000675  0.990597  0.0  0.301562  0.000287  0.986306  -0.001  0.294527  0.289268  0.000726  0.994415  0.0
+H  H5  1  0.00946712  0.86421609  0.11330707  1  0.308738  0.000289  0.924544  0.002  0.467404  -0.00022  0.294682  -0.000682  0.990408  0.0  0.301737  -0.000293  0.986101  0.001  0.294518  0.289428  -0.000733  0.994247  0.0
+H  H6  1  0.50947997  0.63575396  0.88670954  1  0.308849  -0.000296  0.924432  -0.002  0.467676  0.000218  0.294639  0.000682  0.990454  0.0  0.301695  0.000292  0.986146  -0.001  0.294507  0.289383  0.000733  0.994289  0.0
+H  H7  1  0.99049807  0.36435254  0.38672272  1  0.308644  0.000305  0.924599  0.002  0.467173  -0.000205  0.294519  -0.000675  0.990517  0.0  0.301562  -0.000287  0.986242  0.001  0.294503  0.28927  -0.000726  0.994347  0.0
+H  H8  1  0.53397332  0.99783677  0.53685011  1  0.310335  -0.000762  0.87421  -0.002  0.453639  -0.000417  0.306116  0.000383  0.923203  -0.001  0.312342  2.8e-05  0.920259  -0.001  0.305575  0.301747  0.000662  0.925401  0.0
+H  H9  1  0.96572137  0.00203954  0.03694234  1  0.310452  0.000769  0.874336  0.002  0.455534  0.000433  0.306151  -0.000375  0.92339  0.001  0.312377  -2.2e-05  0.920427  0.001  0.305592  0.301779  -0.000653  0.925608  0.0
+H  H10  1  0.46574446  0.49792032  0.96306624  1  0.310506  -0.000773  0.874039  -0.002  0.454798  -0.000431  0.306181  0.000375  0.923113  -0.001  0.312414  2.2e-05  0.920149  -0.001  0.305509  0.301801  0.000652  0.925333  0.0
+H  H11  1  0.03401121  0.50219349  0.46314344  1  0.310383  0.000767  0.874115  0.002  0.453533  0.000424  0.306156  -0.00038  0.923114  0.001  0.312379  -2.6e-05  0.920178  0.001  0.305624  0.301786  -0.000658  0.925321  0.0
+H  H12  1  0.52033026  0.01540390  0.79651469  1  0.056286  0.002079  0.913385  0.002  0.064665  0.002677  0.070903  0.001407  0.96716  0.001  0.070511  0.001001  0.968868  0.001  0.11163  0.071387  0.001733  0.965617  0.002
+H  H13  1  0.97962020  0.98426764  0.29668067  1  0.056184  -0.002073  0.913921  -0.002  0.062408  -0.002673  0.071001  -0.001403  0.967446  -0.001  0.070657  -0.000999  0.969101  -0.001  0.111661  0.071419  -0.001728  0.965968  -0.002
+H  H14  1  0.47962545  0.51575094  0.70333777  1  0.056125  0.002069  0.913863  0.002  0.062281  0.002669  0.071057  0.001401  0.967291  0.001  0.070677  0.000997  0.968992  0.001  0.111633  0.071486  0.001725  0.965805  0.002
+H  H15  1  0.02034596  0.48455684  0.20347364  1  0.056374  -0.002078  0.913461  -0.002  0.064002  -0.002675  0.070972  -0.001405  0.967216  -0.001  0.070586  -0.000999  0.96892  -0.001  0.111665  0.071442  -0.00173  0.965679  -0.002
+H  H16  1  0.99882868  0.15482296  0.78525677  1  0.073412  0.001741  0.915994  0.002  0.061179  0.002849  0.085879  0.001402  0.972799  0.001  0.087414  0.001102  0.971515  0.001  0.113139  0.084319  0.001606  0.974176  0.002
+H  H17  1  0.50119983  0.84525342  0.28534118  1  0.073235  -0.001727  0.916455  -0.002  0.060739  -0.002835  0.085806  -0.001395  0.973221  -0.001  0.087318  -0.001097  0.971898  -0.001  0.113086  0.08425  -0.001598  0.974609  -0.002
+H  H18  1  0.00118401  0.65477254  0.71466446  1  0.073315  0.001734  0.916403  0.002  0.060676  0.002842  0.085777  0.001398  0.973219  0.001  0.087244  0.0011  0.971994  0.001  0.113061  0.084258  0.001602  0.974567  0.002
+H  H19  1  0.49883485  0.34519715  0.21473876  1  0.073398  -0.00174  0.916076  -0.002  0.061149  -0.002851  0.085825  -0.001403  0.972968  -0.001  0.087349  -0.001103  0.971659  -0.001  0.113151  0.084272  -0.001607  0.97435  -0.002
+H  H20  1  0.48803459  0.80545183  0.67923863  1  0.104224  -0.000121  0.942005  0.0  0.042932  4.8e-05  0.12798  4e-05  0.998261  0.0  0.129324  3.5e-05  0.998277  0.0  0.090102  0.126586  3.2e-05  0.99891  0.0
+H  H21  1  0.01206320  0.19434713  0.17935687  1  0.104176  0.000123  0.942125  0.0  0.041884  -4.9e-05  0.12804  -4.1e-05  0.998284  0.0  0.129381  -3.6e-05  0.998322  0.0  0.090044  0.126667  -3.3e-05  0.998893  0.0
+H  H22  1  0.51215294  0.30567749  0.82063636  1  0.104127  -0.000118  0.942182  0.0  0.041619  4.9e-05  0.127959  4.1e-05  0.998347  0.0  0.129298  3.5e-05  0.998384  0.0  0.090056  0.126587  3.3e-05  0.998963  0.0
+H  H23  1  0.98795088  0.69450089  0.32073479  1  0.104104  0.000123  0.941767  0.0  0.043344  -4.9e-05  0.127872  -4.1e-05  0.998087  0.0  0.129211  -3.6e-05  0.998119  0.0  0.089968  0.126496  -3.3e-05  0.998708  0.0
+H  H24  1  0.63833819  0.78572741  0.78028695  1  0.124637  0.000514  0.979095  0.0  0.084682  0.000992  0.140812  0.00055  1.045934  0.001  0.142358  0.000395  1.045785  0.0  0.094414  0.139352  0.000577  1.046573  0.001
+H  H25  1  0.86192238  0.21412391  0.28049726  1  0.124323  -0.000513  0.979722  0.0  0.083884  -0.000995  0.140389  -0.000552  1.046709  -0.001  0.14199  -0.000396  1.046472  0.0  0.094224  0.138902  -0.000579  1.047381  -0.001
+H  H26  1  0.36202096  0.28586046  0.71948715  1  0.124497  0.000519  0.979599  0.0  0.084201  0.000994  0.140629  0.000552  1.046457  0.001  0.142185  0.000396  1.046276  0.0  0.094289  0.139167  0.00058  1.04711  0.001
+H  H27  1  0.13825406  0.71428249  0.21966542  1  0.124322  -0.000508  0.979293  0.0  0.084882  -0.000993  0.140526  -0.000551  1.046157  -0.001  0.142074  -0.000395  1.046007  0.0  0.094285  0.139064  -0.000578  1.046795  -0.001
+H  H28  1  0.66481309  0.81702143  0.61884947  1  0.114849  -9.7e-05  0.938899  0.0  0.04277  -6.1e-05  0.137051  -7.7e-05  0.99682  0.0  0.138501  -7.9e-05  0.996961  0.0  0.095061  0.135905  -4.8e-05  0.996912  0.0
+H  H29  1  0.83525548  0.18293014  0.11910356  1  0.114832  9.9e-05  0.938912  0.0  0.043031  6.2e-05  0.137078  7.8e-05  0.996757  0.0  0.138538  7.9e-05  0.996887  0.0  0.095206  0.135934  4.8e-05  0.996846  0.0
+H  H30  1  0.33533382  0.31702077  0.88088814  1  0.114895  -9.4e-05  0.938844  0.0  0.043415  -6.2e-05  0.137123  -7.8e-05  0.996707  0.0  0.13858  -7.9e-05  0.996831  0.0  0.095174  0.135984  -4.8e-05  0.99679  0.0
+H  H31  1  0.16475455  0.68300998  0.38111149  1  0.114673  0.000103  0.938883  0.0  0.046213  6.2e-05  0.136935  7.8e-05  0.996729  0.0  0.13839  7.9e-05  0.996862  0.0  0.095103  0.135787  4.8e-05  0.996828  0.0
+H  H32  1  0.99874227  0.90414006  0.76859219  1  0.051036  -9.9e-05  0.929833  0.0  0.019226  1.6e-05  0.068095  1.8e-05  0.983769  0.0  0.068364  2.9e-05  0.984815  0.0  0.096622  0.06744  0.000154  0.983535  0.0
+H  H33  1  0.50123367  0.09600663  0.26858972  1  0.051423  0.000104  0.929223  0.0  0.017995  -1.8e-05  0.068367  -1.9e-05  0.983445  0.0  0.06861  -2.9e-05  0.984528  0.0  0.096764  0.067776  -0.000155  0.983136  0.0
+H  H34  1  0.00127325  0.40402513  0.73142153  1  0.051214  -0.000105  0.929457  0.0  0.017999  1.7e-05  0.068254  1.9e-05  0.983493  0.0  0.068498  2.9e-05  0.984569  0.0  0.096665  0.067661  0.000155  0.983181  0.0
+H  H35  1  0.49871097  0.59585830  0.23142664  1  0.051123  0.000109  0.929721  0.0  0.019259  -1.6e-05  0.06828  -1.8e-05  0.983622  0.0  0.068534  -2.8e-05  0.984693  0.0  0.096672  0.06762  -0.000154  0.983388  0.0
+H  H36  1  0.96945674  0.88420454  0.53722484  1  0.103672  -9.8e-05  0.955506  0.0  0.026541  -0.000128  0.120501  -9.6e-05  1.024881  0.0  0.122468  -6.8e-05  1.024504  0.0  0.085168  0.119014  -0.000116  1.025304  0.0
+H  H37  1  0.53056266  0.11581730  0.03716846  1  0.103627  9.9e-05  0.955434  0.0  0.026718  0.000126  0.1206  9.4e-05  1.02464  0.0  0.122567  6.7e-05  1.024263  0.0  0.085176  0.119116  0.000114  1.025059  0.0
+H  H38  1  0.03058787  0.38420206  0.96282798  1  0.103497  -9.7e-05  0.955378  0.0  0.026206  -0.000126  0.120451  -9.4e-05  1.024653  0.0  0.122416  -6.7e-05  1.024277  0.0  0.085158  0.118968  -0.000114  1.025072  0.0
+H  H39  1  0.46944117  0.61576638  0.46280508  1  0.103716  9.8e-05  0.955474  0.0  0.026025  0.000127  0.120554  9.6e-05  1.024836  0.0  0.122517  6.8e-05  1.024463  0.0  0.08526  0.119072  0.000116  1.025255  0.0
+H  H40  1  0.12447014  0.79793887  0.58909186  1  0.098205  7.3e-05  0.967229  0.0  0.027387  0.000144  0.119559  6.9e-05  1.030204  0.0  0.121438  4.6e-05  1.02976  0.0  0.083439  0.118313  8e-05  1.030466  0.0
+H  H41  1  0.37566282  0.20224495  0.08899421  1  0.09825  -6.9e-05  0.966433  0.0  0.026724  -0.000144  0.119472  -7e-05  1.029634  0.0  0.12135  -4.6e-05  1.029192  0.0  0.083456  0.118226  -8.1e-05  1.029901  0.0
+H  H42  1  0.87567924  0.29778304  0.91099168  1  0.098067  7.1e-05  0.966358  0.0  0.026822  0.000145  0.119268  7e-05  1.029654  0.0  0.121143  4.6e-05  1.029214  0.0  0.083351  0.118018  8.1e-05  1.029928  0.0
+H  H43  1  0.62443727  0.70205531  0.41089635  1  0.098043  -7.2e-05  0.96699  0.0  0.027668  -0.000144  0.119419  -6.9e-05  1.029989  0.0  0.121287  -4.6e-05  1.029559  0.0  0.083361  0.118168  -8e-05  1.030263  0.0
+H  H44  1  0.14104178  0.95512934  0.51491709  1  0.090187  -3e-06  0.972704  0.0  0.018649  4.6e-05  0.112609  2.3e-05  1.035177  0.0  0.113433  1.8e-05  1.036058  0.0  0.081538  0.111941  4e-06  1.034701  0.0
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+O  O105  1  0.34155353  0.77412258  0.08859903  1  -0.592866  0.029285  2.105947  0.039  -1.183603  0.033828  -0.55339  0.022963  2.385752  0.033  -0.590314  0.020168  2.37231  0.03  -0.320279  -0.528163  0.023845  2.395352  0.033
+O  O106  1  0.84153616  0.72588119  0.91140646  1  -0.592878  -0.029337  2.105863  -0.039  -1.183699  -0.033882  -0.553293  -0.022998  2.385801  -0.033  -0.590267  -0.020197  2.372431  -0.03  -0.320338  -0.528101  -0.023884  2.395402  -0.033
+O  O107  1  0.65838037  0.27387837  0.41136424  1  -0.593298  0.029358  2.107605  0.039  -1.1833  0.033838  -0.553388  0.022975  2.387725  0.033  -0.590331  0.020182  2.374215  0.03  -0.320423  -0.52815  0.023855  2.397376  0.033
+O  O108  1  0.78303897  0.01693660  0.88267933  1  -0.60959  0.032546  2.003601  0.038  -1.217446  0.019639  -0.592481  0.012477  2.271246  0.015  -0.624217  0.006361  2.261329  0.007  -0.334598  -0.568961  0.019221  2.27708  0.023
+O  O109  1  0.71683817  0.98275638  0.38276519  1  -0.610092  -0.032611  2.003765  -0.038  -1.217197  -0.019732  -0.592937  -0.01254  2.27174  -0.015  -0.624681  -0.006411  2.261816  -0.007  -0.33481  -0.569362  -0.019279  2.277564  -0.023
+O  O110  1  0.21680821  0.51712878  0.61728670  1  -0.609523  0.032512  2.005155  0.038  -1.217151  0.01968  -0.592269  0.012504  2.272912  0.015  -0.624056  0.00639  2.262986  0.007  -0.334377  -0.568768  0.019235  2.278753  0.023
+O  O111  1  0.28310142  0.48313664  0.11733993  1  -0.609448  -0.032562  2.003889  -0.038  -1.217321  -0.019629  -0.59235  -0.012472  2.271323  -0.015  -0.624079  -0.006353  2.261409  -0.007  -0.334438  -0.568795  -0.019221  2.277173  -0.023

qmof_database/relaxed_structures/qmof-a6d1765.cif

@@ -0,0 +1,134 @@
+# generated using pymatgen
+data_ZnH14(C5N2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.32254315
+_cell_length_b   8.32462750
+_cell_length_c   13.24678462
+_cell_angle_alpha   89.99978620
+_cell_angle_beta   89.99991376
+_cell_angle_gamma   120.01518846
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH14(C5N2)2
+_chemical_formula_sum   'Zn3 H42 C30 N12'
+_cell_volume   794.68585444
+_cell_formula_units_Z   3
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.50000259  0.00000142  0.17165273  1  0  0.882406  0  2.006881  0  0  0.686186  0  2.479182  0  0  0.724164  0  2.438702  0  0  0.720411  0.660283  0  2.506529  0
+Zn  Zn1  1  0.50000280  0.50000293  0.83830147  1  0  0.882935  0  2.004484  0  0  0.68619  0  2.476831  0  0  0.724352  0  2.436184  0  0  0.719914  0.660188  0  2.504253  0
+Zn  Zn2  1  0.00000116  0.49999711  0.50492950  1  0  0.881884  0  2.006562  0  0  0.685272  0  2.478735  0  0  0.723311  0  2.438239  0  0  0.7201  0.659354  0  2.506082  0
+H  H3  1  0.91959585  0.79084371  0.39433508  1  0  0.084327  0  0.988258  0  0  0.094087  0  1.054977  0  0  0.096049  0  1.054596  0  0  0.1079  0.092651  0  1.05537  0
+H  H4  1  0.12909395  0.91923936  0.06080683  1  0  0.084037  0  0.989242  0  0  0.094047  0  1.055606  0  0  0.095977  0  1.0553  0  0  0.108003  0.092608  0  1.055986  0
+H  H5  1  0.20919205  0.12873003  0.72750157  1  0  0.083815  0  0.988663  0  0  0.093677  0  1.055278  0  0  0.095566  0  1.055018  0  0  0.10783  0.092284  0  1.0556  0
+H  H6  1  0.08040004  0.20914798  0.39433918  1  0  0.084371  0  0.98825  0  0  0.094133  0  1.054958  0  0  0.096096  0  1.054574  0  0  0.107925  0.092699  0  1.055349  0
+H  H7  1  0.87091012  0.08076409  0.06080442  1  0  0.084042  0  0.989244  0  0  0.094049  0  1.055616  0  0  0.095978  0  1.055311  0  0  0.108003  0.092611  0  1.055991  0
+H  H8  1  0.79080624  0.87127296  0.72748910  1  0  0.083842  0  0.988557  0  0  0.093699  0  1.055196  0  0  0.095587  0  1.054938  0  0  0.107835  0.092311  0  1.055517  0
+H  H9  1  0.12337142  0.98219141  0.22645601  1  0  0.086627  0  0.985143  0  0  0.099065  0  1.04562  0  0  0.101076  0  1.045076  0  0  0.109532  0.097621  0  1.046055  0
+H  H10  1  0.14151677  0.12279752  0.89287080  1  0  0.086991  0  0.985477  0  0  0.099049  0  1.046266  0  0  0.101107  0  1.045646  0  0  0.10951  0.097596  0  1.046729  0
+H  H11  1  0.01763711  0.14099974  0.55972282  1  0  0.086868  0  0.985282  0  0  0.099252  0  1.045689  0  0  0.101349  0  1.04503  0  0  0.109606  0.09776  0  1.046196  0
+H  H12  1  0.87662667  0.01780567  0.22645903  1  0  0.086639  0  0.985096  0  0  0.099064  0  1.045597  0  0  0.101063  0  1.045067  0  0  0.109532  0.097621  0  1.04603  0
+H  H13  1  0.85848484  0.87720423  0.89286957  1  0  0.086964  0  0.985515  0  0  0.099016  0  1.04631  0  0  0.101075  0  1.045688  0  0  0.109494  0.097559  0  1.046775  0
+H  H14  1  0.98235881  0.85899159  0.55971095  1  0  0.086864  0  0.985185  0  0  0.099292  0  1.045542  0  0  0.10139  0  1.04488  0  0  0.10958  0.097801  0  1.046049  0
+H  H15  1  0.32930136  0.53057778  0.37906706  1  0  0.076664  0  0.941684  0  0  0.094152  0  1.004285  0  0  0.095446  0  1.003681  0  0  0.094325  0.093201  0  1.004793  0
+H  H16  1  0.79898373  0.32981252  0.04615080  1  0  0.076057  0  0.941827  0  0  0.093637  0  1.00455  0  0  0.094984  0  1.003955  0  0  0.094059  0.092638  0  1.005063  0
+H  H17  1  0.46947616  0.79867782  0.71233472  1  0  0.076218  0  0.941706  0  0  0.09397  0  1.004031  0  0  0.09525  0  1.00348  0  0  0.094025  0.092999  0  1.004529  0
+H  H18  1  0.67069876  0.46941956  0.37906696  1  0  0.076702  0  0.941693  0  0  0.094189  0  1.004301  0  0  0.095482  0  1.003697  0  0  0.09434  0.093238  0  1.004807  0
+H  H19  1  0.20102026  0.67019367  0.04614994  1  0  0.076033  0  0.941945  0  0  0.093606  0  1.004608  0  0  0.094954  0  1.00401  0  0  0.094064  0.092608  0  1.005127  0
+H  H20  1  0.53052243  0.20132273  0.71233614  1  0  0.076251  0  0.9417  0  0  0.094011  0  1.004014  0  0  0.095291  0  1.003457  0  0  0.094028  0.093017  0  1.004533  0
+H  H21  1  0.49114441  0.70056082  0.29643314  1  0  0.078914  0  0.941158  0  0  0.098239  0  0.99932  0  0  0.099834  0  0.998095  0  0  0.096999  0.097061  0  1.000286  0
+H  H22  1  0.79093692  0.49138169  0.96331960  1  0  0.078964  0  0.941015  0  0  0.098047  0  0.999587  0  0  0.099703  0  0.99834  0  0  0.096995  0.096826  0  1.000588  0
+H  H23  1  0.29949790  0.79052226  0.62969589  1  0  0.079169  0  0.940822  0  0  0.098425  0  0.99908  0  0  0.100095  0  0.997773  0  0  0.097032  0.097174  0  1.000151  0
+H  H24  1  0.50885888  0.29943712  0.29643436  1  0  0.078939  0  0.941214  0  0  0.098278  0  0.999362  0  0  0.099875  0  0.998135  0  0  0.097006  0.097098  0  1.000328  0
+H  H25  1  0.20906761  0.50862558  0.96332062  1  0  0.07897  0  0.940988  0  0  0.097977  0  0.999617  0  0  0.099611  0  0.998393  0  0  0.096954  0.09675  0  1.000632  0
+H  H26  1  0.70049836  0.20947478  0.62969788  1  0  0.079186  0  0.940839  0  0  0.098458  0  0.999076  0  0  0.100125  0  0.997767  0  0  0.097046  0.0972  0  1.000147  0
+H  H27  1  0.63968336  0.92262961  0.43738551  1  0  0.097771  0  0.99138  0  0  0.115182  0  1.057984  0  0  0.115728  0  1.060407  0  0  0.081186  0.11474  0  1.056346  0
+H  H28  1  0.71722198  0.64020595  0.10395470  1  0  0.0976  0  0.992457  0  0  0.115299  0  1.058739  0  0  0.115812  0  1.061192  0  0  0.081246  0.114886  0  1.057075  0
+H  H29  1  0.07732668  0.71678198  0.77061028  1  0  0.097062  0  0.992329  0  0  0.11532  0  1.0581  0  0  0.115874  0  1.060515  0  0  0.081356  0.114877  0  1.056459  0
+H  H30  1  0.36031426  0.07736925  0.43738663  1  0  0.097768  0  0.991426  0  0  0.115198  0  1.058001  0  0  0.115744  0  1.060423  0  0  0.08121  0.114757  0  1.05636  0
+H  H31  1  0.28277041  0.35979405  0.10395373  1  0  0.097646  0  0.992489  0  0  0.115321  0  1.058793  0  0  0.115835  0  1.061246  0  0  0.081253  0.114904  0  1.057132  0
+H  H32  1  0.92267542  0.28322611  0.77060886  1  0  0.097096  0  0.992281  0  0  0.115344  0  1.058062  0  0  0.115897  0  1.06048  0  0  0.081372  0.114899  0  1.056423  0
+H  H33  1  0.62162449  0.70740715  0.47120378  1  0  0.092083  0  0.968329  0  0  0.113679  0  1.03027  0  0  0.114719  0  1.031073  0  0  0.081247  0.112876  0  1.02976  0
+H  H34  1  0.91438731  0.62231776  0.13797269  1  0  0.091787  0  0.969096  0  0  0.113178  0  1.031357  0  0  0.114176  0  1.032194  0  0  0.081057  0.11242  0  1.030813  0
+H  H35  1  0.29255510  0.91397479  0.80446118  1  0  0.091525  0  0.968897  0  0  0.112886  0  1.031416  0  0  0.113924  0  1.032219  0  0  0.080927  0.112104  0  1.03088  0
+H  H36  1  0.37837428  0.29259000  0.47120439  1  0  0.092067  0  0.968323  0  0  0.11366  0  1.030268  0  0  0.114705  0  1.031063  0  0  0.081243  0.11286  0  1.029756  0
+H  H37  1  0.08561104  0.37768533  0.13797111  1  0  0.091802  0  0.969078  0  0  0.113185  0  1.031347  0  0  0.114181  0  1.032187  0  0  0.081055  0.112423  0  1.030807  0
+H  H38  1  0.70744713  0.08602779  0.80446345  1  0  0.091565  0  0.968867  0  0  0.112923  0  1.031382  0  0  0.113962  0  1.032186  0  0  0.080933  0.112139  0  1.03085  0
+H  H39  1  0.46508304  0.76977525  0.52250756  1  0  0.090325  0  0.995975  0  0  0.110119  0  1.062454  0  0  0.110808  0  1.063486  0  0  0.082556  0.109573  0  1.061763  0
+H  H40  1  0.69542483  0.46603194  0.18933336  1  0  0.09019  0  0.996526  0  0  0.110243  0  1.062585  0  0  0.11093  0  1.063578  0  0  0.082489  0.109685  0  1.061917  0
+H  H41  1  0.23012969  0.69509175  0.85574108  1  0  0.089926  0  0.996322  0  0  0.110159  0  1.062369  0  0  0.110863  0  1.06338  0  0  0.082504  0.10961  0  1.061684  0
+H  H42  1  0.53491226  0.23021970  0.52250815  1  0  0.090417  0  0.995881  0  0  0.110189  0  1.062395  0  0  0.110858  0  1.063446  0  0  0.082589  0.109642  0  1.061708  0
+H  H43  1  0.30456803  0.53396137  0.18933499  1  0  0.090217  0  0.996515  0  0  0.110259  0  1.06258  0  0  0.110946  0  1.063573  0  0  0.082498  0.109712  0  1.0619  0
+H  H44  1  0.76987181  0.30491552  0.85574127  1  0  0.089931  0  0.996306  0  0  0.110158  0  1.06236  0  0  0.110861  0  1.063378  0  0  0.082494  0.109613  0  1.061671  0
+C  C45  1  0.27668977  0.74916521  0.34566174  1  0  0.35707  0  3.708056  0  0  0.340627  0  3.963137  0  0  0.355217  0  3.979267  0  0  0.200414  0.331057  0  3.951907  0
+C  C46  1  0.52775518  0.27694129  0.01245527  1  0  0.358954  0  3.706148  0  0  0.341746  0  3.962293  0  0  0.356398  0  3.978431  0  0  0.200503  0.332126  0  3.951055  0
+C  C47  1  0.25087029  0.52747024  0.67889911  1  0  0.357712  0  3.707457  0  0  0.340092  0  3.963936  0  0  0.354722  0  3.980087  0  0  0.200107  0.330488  0  3.952677  0
+C  C48  1  0.72330989  0.25083314  0.34566437  1  0  0.357007  0  3.708013  0  0  0.340593  0  3.963057  0  0  0.355182  0  3.979188  0  0  0.200349  0.331015  0  3.951839  0
+C  C49  1  0.47224734  0.72306212  0.01245629  1  0  0.358876  0  3.706146  0  0  0.341713  0  3.962197  0  0  0.356363  0  3.978331  0  0  0.200497  0.3321  0  3.950956  0
+C  C50  1  0.74912733  0.47252942  0.67889666  1  0  0.357701  0  3.707577  0  0  0.340136  0  3.963986  0  0  0.354762  0  3.980134  0  0  0.200136  0.330538  0  3.952711  0
+C  C51  1  0.04380458  0.79965539  0.36258741  1  0  -0.033708  0  3.808756  0  0  -0.064186  0  4.069653  0  0  -0.062964  0  4.090617  0  0  -0.023521  -0.064966  0  4.055494  0
+C  C52  1  0.24443704  0.04356230  0.02911406  1  0  -0.03275  0  3.809109  0  0  -0.063374  0  4.069669  0  0  -0.062161  0  4.090635  0  0  -0.023565  -0.064133  0  4.055514  0
+C  C53  1  0.20035294  0.24410339  0.69577903  1  0  -0.032692  0  3.807832  0  0  -0.063267  0  4.068852  0  0  -0.062026  0  4.089798  0  0  -0.023717  -0.064058  0  4.054692  0
+C  C54  1  0.95619205  0.20033850  0.36258918  1  0  -0.033829  0  3.808844  0  0  -0.064311  0  4.069745  0  0  -0.063091  0  4.090707  0  0  -0.023562  -0.065091  0  4.055582  0
+C  C55  1  0.75556795  0.95644076  0.02911275  1  0  -0.032806  0  3.809079  0  0  -0.063426  0  4.069645  0  0  -0.062213  0  4.09061  0  0  -0.023584  -0.064186  0  4.055485  0
+C  C56  1  0.79965146  0.75589884  0.69577134  1  0  -0.032822  0  3.808028  0  0  -0.063411  0  4.069077  0  0  -0.06217  0  4.090024  0  0  -0.02384  -0.06421  0  4.054932  0
+C  C57  1  0.14284249  0.89267237  0.27824528  1  0  -0.030121  0  3.812692  0  0  -0.05966  0  4.069341  0  0  -0.058338  0  4.090322  0  0  -0.022921  -0.060493  0  4.055125  0
+C  C58  1  0.25049618  0.14254971  0.94475426  1  0  -0.031419  0  3.81381  0  0  -0.060674  0  4.070473  0  0  -0.059367  0  4.091445  0  0  -0.023448  -0.06152  0  4.056258  0
+C  C59  1  0.10725112  0.25005198  0.61148012  1  0  -0.030944  0  3.812046  0  0  -0.060659  0  4.068826  0  0  -0.059394  0  4.089756  0  0  -0.023  -0.061467  0  4.054663  0
+C  C60  1  0.85716143  0.10732763  0.27824962  1  0  -0.030032  0  3.812623  0  0  -0.059565  0  4.069272  0  0  -0.058234  0  4.090263  0  0  -0.022894  -0.060395  0  4.055052  0
+C  C61  1  0.74950766  0.85745136  0.94475318  1  0  -0.031405  0  3.813824  0  0  -0.060655  0  4.070479  0  0  -0.059346  0  4.09145  0  0  -0.023441  -0.061498  0  4.056264  0
+C  C62  1  0.89274614  0.74994194  0.61147462  1  0  -0.031005  0  3.81216  0  0  -0.060751  0  4.068933  0  0  -0.059487  0  4.089863  0  0  -0.02301  -0.061559  0  4.054772  0
+C  C63  1  0.40960689  0.68118183  0.36529520  1  0  -0.157321  0  3.741288  0  0  -0.197044  0  3.997404  0  0  -0.198398  0  4.007261  0  0  -0.158206  -0.196096  0  3.990526  0
+C  C64  1  0.72866736  0.41005322  0.03221453  1  0  -0.15673  0  3.740124  0  0  -0.19654  0  3.996906  0  0  -0.198073  0  4.006901  0  0  -0.157899  -0.195478  0  3.989967  0
+C  C65  1  0.31881688  0.72837837  0.69857456  1  0  -0.157329  0  3.74129  0  0  -0.197071  0  3.997758  0  0  -0.19851  0  4.007715  0  0  -0.157599  -0.196028  0  3.990785  0
+C  C66  1  0.59039004  0.31881651  0.36529704  1  0  -0.157436  0  3.74134  0  0  -0.197188  0  3.997461  0  0  -0.198539  0  4.007308  0  0  -0.158227  -0.19623  0  3.990577  0
+C  C67  1  0.27133054  0.58994967  0.03221681  1  0  -0.156699  0  3.740302  0  0  -0.196365  0  3.996838  0  0  -0.19788  0  4.00683  0  0  -0.157844  -0.195306  0  3.989903  0
+C  C68  1  0.68117801  0.27162129  0.69857416  1  0  -0.157357  0  3.741378  0  0  -0.197129  0  3.99782  0  0  -0.198557  0  4.007766  0  0  -0.157627  -0.196066  0  3.990843  0
+C  C69  1  0.54171257  0.77642831  0.45405920  1  0  -0.277117  0  3.690933  0  0  -0.349906  0  3.930093  0  0  -0.352526  0  3.941543  0  0  -0.252458  -0.347794  0  3.922154  0
+C  C70  1  0.76542957  0.54235971  0.12083737  1  0  -0.276702  0  3.692788  0  0  -0.349622  0  3.931656  0  0  -0.352116  0  3.94324  0  0  -0.252311  -0.347596  0  3.923619  0
+C  C71  1  0.22351311  0.76506878  0.78731987  1  0  -0.275387  0  3.69242  0  0  -0.349059  0  3.931161  0  0  -0.351664  0  3.942637  0  0  -0.252491  -0.346974  0  3.923156  0
+C  C72  1  0.45828442  0.22356850  0.45406065  1  0  -0.277139  0  3.690868  0  0  -0.349918  0  3.930026  0  0  -0.352527  0  3.941485  0  0  -0.252497  -0.347811  0  3.922083  0
+C  C73  1  0.23456598  0.45763925  0.12083773  1  0  -0.27679  0  3.692892  0  0  -0.349711  0  3.931753  0  0  -0.352205  0  3.943329  0  0  -0.25233  -0.347683  0  3.923705  0
+C  C74  1  0.77648717  0.23493604  0.78732022  1  0  -0.275485  0  3.692338  0  0  -0.349152  0  3.931108  0  0  -0.351763  0  3.942581  0  0  -0.252506  -0.347067  0  3.923094  0
+N  N75  1  0.28883323  0.85953563  0.26739507  1  0  -0.452182  0  3.281063  0  0  -0.36704  0  3.568416  0  0  -0.387714  0  3.581148  0  0  -0.379278  -0.353084  0  3.559521  0
+N  N76  1  0.42953988  0.28885987  0.93408198  1  0  -0.452642  0  3.280563  0  0  -0.366947  0  3.56775  0  0  -0.387636  0  3.580422  0  0  -0.378761  -0.352983  0  3.558909  0
+N  N77  1  0.14038468  0.42916614  0.60065463  1  0  -0.452017  0  3.280905  0  0  -0.365892  0  3.567852  0  0  -0.38662  0  3.580686  0  0  -0.378726  -0.351905  0  3.558907  0
+N  N78  1  0.71116749  0.14046536  0.26739721  1  0  -0.452222  0  3.281028  0  0  -0.367054  0  3.568327  0  0  -0.387728  0  3.581053  0  0  -0.379256  -0.3531  0  3.559441  0
+N  N79  1  0.57046542  0.71113991  0.93408292  1  0  -0.452575  0  3.2806  0  0  -0.366917  0  3.56779  0  0  -0.387607  0  3.580462  0  0  -0.378711  -0.35296  0  3.558956  0
+N  N80  1  0.85961437  0.57083098  0.60065033  1  0  -0.451916  0  3.28083  0  0  -0.365841  0  3.56782  0  0  -0.386569  0  3.580655  0  0  -0.378667  -0.351853  0  3.558873  0
+N  N81  1  0.12894412  0.70950994  0.40518725  1  0  -0.45444  0  3.265342  0  0  -0.370372  0  3.551409  0  0  -0.391006  0  3.563958  0  0  -0.378025  -0.356431  0  3.542617  0
+N  N82  1  0.41964778  0.12904238  0.07188275  1  0  -0.455473  0  3.265615  0  0  -0.371025  0  3.551881  0  0  -0.391669  0  3.564423  0  0  -0.377845  -0.357072  0  3.543089  0
+N  N83  1  0.29055525  0.41939808  0.73839591  1  0  -0.455309  0  3.264495  0  0  -0.370669  0  3.550656  0  0  -0.391341  0  3.563235  0  0  -0.377838  -0.3567  0  3.541848  0
+N  N84  1  0.87105290  0.29048285  0.40518964  1  0  -0.454345  0  3.265217  0  0  -0.370295  0  3.551275  0  0  -0.390927  0  3.563821  0  0  -0.378021  -0.356353  0  3.542485  0
+N  N85  1  0.58035931  0.87096268  0.07188331  1  0  -0.455422  0  3.265652  0  0  -0.371018  0  3.551931  0  0  -0.391662  0  3.564474  0  0  -0.377883  -0.357068  0  3.543139  0
+N  N86  1  0.70944796  0.58060703  0.73839326  1  0  -0.455208  0  3.264646  0  0  -0.370559  0  3.550745  0  0  -0.391232  0  3.563326  0  0  -0.377759  -0.356589  0  3.541934  0

qmof_database/relaxed_structures/qmof-ac615b9.cif

@@ -0,0 +1,145 @@
+# generated using pymatgen
+data_CuH15C23N3(OF)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.66748577
+_cell_length_b   8.76151981
+_cell_length_c   16.39450120
+_cell_angle_alpha   97.19380425
+_cell_angle_beta   90.00242892
+_cell_angle_gamma   119.63805196
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH15C23N3(OF)4
+_chemical_formula_sum   'Cu2 H30 C46 N6 O8 F8'
+_cell_volume   1070.82222199
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_charge
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.52268185  0.00003605  0.75003070  1  0.766383  0.689008  1.896136  0.501  1.090539  0.622202  0.731063  0.774177  2.289871  0.618  0.822312  0.847316  2.227481  0.711  0.747743  0.677489  0.722498  2.331696  0.557
+Cu  Cu1  1  0.47732113  0.99996357  0.24996863  1  0.766204  0.688977  1.896423  0.501  1.090577  0.62219  0.730955  0.774168  2.290111  0.618  0.822156  0.847306  2.227764  0.711  0.747671  0.677469  0.722477  2.331791  0.557
+H  H2  1  0.28598814  0.89689858  0.88714251  1  0.092283  0.001108  0.965104  0.002  0.125619  0.002186  0.097005  0.00096  1.031922  0.002  0.09918  0.000665  1.029865  0.001  0.116032  0.095149  0.00119  1.033633  0.002
+H  H3  1  0.38913409  0.10307488  0.61285484  1  0.091294  0.001102  0.966425  0.002  0.130202  0.002171  0.096752  0.000957  1.03247  0.002  0.098812  0.000663  1.030546  0.001  0.116154  0.094961  0.001187  1.034104  0.002
+H  H4  1  0.71402029  0.10310503  0.11285712  1  0.092236  0.001107  0.965213  0.002  0.12565  0.002186  0.096996  0.00096  1.031984  0.002  0.099176  0.000665  1.029918  0.001  0.116032  0.095143  0.00119  1.033692  0.002
+H  H5  1  0.61086382  0.89691692  0.38714024  1  0.091293  0.001102  0.966327  0.002  0.130365  0.002171  0.096741  0.000957  1.032398  0.002  0.098805  0.000663  1.030475  0.001  0.116143  0.094948  0.001188  1.034036  0.002
+H  H6  1  0.08152663  0.61183274  0.94049615  1  0.120903  0.00065  0.938233  0.001  0.12684  0.001132  0.128947  0.000587  0.996545  0.001  0.132563  0.000407  0.994333  0.0  0.111827  0.126255  0.00073  0.998345  0.001
+H  H7  1  0.46952454  0.38804745  0.55947265  1  0.119981  0.00065  0.938877  0.001  0.14334  0.00112  0.12852  0.000586  0.99642  0.001  0.132146  0.000406  0.994225  0.0  0.111602  0.125807  0.000729  0.998241  0.001
+H  H8  1  0.91848131  0.38817219  0.05950357  1  0.120859  0.00065  0.938327  0.001  0.126767  0.001132  0.128897  0.000587  0.996647  0.001  0.132513  0.000407  0.994437  0.0  0.111807  0.126203  0.000729  0.998442  0.001
+H  H9  1  0.53048490  0.61195357  0.44052495  1  0.119957  0.000649  0.938844  0.001  0.143306  0.00112  0.128503  0.000586  0.996376  0.001  0.132127  0.000406  0.994183  0.0  0.111604  0.125791  0.000729  0.998195  0.001
+H  H10  1  0.09418783  0.33858608  0.88572627  1  0.097988  0.000417  0.946648  0.001  0.118506  0.000178  0.11051  7.4e-05  1.001963  0.0  0.112075  5e-06  1.001779  0.0  0.107599  0.109209  0.000145  1.002421  0.0
+H  H11  1  0.75541386  0.66145388  0.61423417  1  0.098202  0.000417  0.945669  0.001  0.113306  0.00018  0.110577  7.4e-05  1.001342  0.0  0.112254  5e-06  1.001006  0.0  0.107494  0.109254  0.000145  1.00183  0.0
+H  H12  1  0.90581237  0.66141491  0.11427194  1  0.097968  0.000417  0.946688  0.001  0.118439  0.000178  0.110485  7.4e-05  1.002011  0.0  0.11205  5e-06  1.001826  0.0  0.107581  0.109172  0.000145  1.002486  0.0
+H  H13  1  0.24459402  0.33854169  0.38576669  1  0.098231  0.000417  0.945622  0.001  0.113287  0.00018  0.110604  7.4e-05  1.001294  0.0  0.112281  5e-06  1.000957  0.0  0.107496  0.10928  0.000145  1.00178  0.0
+H  H14  1  0.31867977  0.36330568  0.78258973  1  0.110135  0.00055  0.954207  0.001  0.095436  0.001035  0.119477  0.000502  1.013528  0.001  0.121748  0.000325  1.014537  0.0  0.105892  0.11772  0.000647  1.013097  0.001
+H  H15  1  0.95527828  0.63667722  0.71731715  1  0.1105  0.000549  0.953229  0.001  0.096567  0.001035  0.119294  0.000501  1.013284  0.001  0.121576  0.000325  1.014233  0.0  0.106127  0.117574  0.000646  1.012845  0.001
+H  H16  1  0.68132520  0.63669792  0.21740989  1  0.110182  0.00055  0.954145  0.001  0.095451  0.001036  0.119504  0.000502  1.013487  0.001  0.121752  0.000325  1.014521  0.0  0.105902  0.117748  0.000647  1.013058  0.001
+H  H17  1  0.04472414  0.36331437  0.28268341  1  0.11055  0.000549  0.953252  0.001  0.096527  0.001035  0.119316  0.000501  1.013338  0.001  0.121598  0.000325  1.014289  0.0  0.106113  0.117595  0.000646  1.0129  0.001
+H  H18  1  0.50563621  0.65555635  0.73295574  1  0.086114  0.001166  0.95846  0.002  0.123026  0.002332  0.090071  0.000995  1.028623  0.002  0.091391  0.000672  1.028006  0.001  0.115938  0.088854  0.001242  1.029332  0.002
+H  H19  1  0.85008261  0.34459045  0.76702839  1  0.085606  0.001164  0.958902  0.002  0.124947  0.002338  0.089438  0.000994  1.029144  0.001  0.090796  0.000671  1.028487  0.001  0.115715  0.088175  0.001241  1.029908  0.002
+H  H20  1  0.49436810  0.34444593  0.26704379  1  0.086099  0.001166  0.958425  0.002  0.123016  0.002332  0.090063  0.000995  1.028585  0.002  0.091385  0.000672  1.027967  0.001  0.115941  0.088845  0.001241  1.02929  0.002
+H  H21  1  0.14991391  0.65539855  0.23297014  1  0.08556  0.001163  0.958984  0.002  0.124896  0.002336  0.089398  0.000993  1.029231  0.001  0.09073  0.00067  1.0286  0.001  0.115669  0.088132  0.00124  1.029997  0.002
+H  H22  1  0.76349849  0.99112734  0.87550695  1  0.086824  0.000667  0.957522  0.001  0.150025  0.001286  0.087402  0.000516  1.032424  0.001  0.090897  0.000314  1.027884  0.001  0.11169  0.084622  0.000691  1.035924  0.001
+H  H23  1  0.77220304  0.00881352  0.62453042  1  0.086482  0.000665  0.958481  0.001  0.147865  0.001283  0.086733  0.000515  1.033364  0.001  0.090298  0.000312  1.028797  0.001  0.111238  0.083886  0.000689  1.036926  0.001
+H  H24  1  0.23650397  0.00887354  0.12449430  1  0.08681  0.000666  0.957543  0.001  0.149991  0.001285  0.087394  0.000515  1.032438  0.001  0.090883  0.000313  1.027913  0.001  0.111699  0.084606  0.00069  1.035945  0.001
+H  H25  1  0.22779778  0.99118871  0.37547032  1  0.086478  0.000664  0.958565  0.001  0.147819  0.001282  0.086747  0.000514  1.033421  0.001  0.090313  0.000312  1.028856  0.001  0.111243  0.083899  0.000689  1.036987  0.001
+H  H26  1  0.05033696  0.98668746  0.88076693  1  0.106739  0.000382  0.952643  0.0  0.097407  0.000678  0.112984  0.00035  1.016317  0.0  0.117111  0.000247  1.01377  0.0  0.104344  0.109923  0.000433  1.018412  0.0
+H  H27  1  0.06359206  0.01335658  0.61916319  1  0.106679  0.00038  0.952602  0.0  0.110018  0.000672  0.112979  0.000349  1.015819  0.0  0.117037  0.000247  1.013359  0.0  0.104063  0.109944  0.000432  1.017909  0.0
+H  H28  1  0.94966931  0.01331875  0.11923410  1  0.106739  0.000381  0.952628  0.0  0.097587  0.000677  0.112981  0.00035  1.016304  0.0  0.117112  0.000247  1.013747  0.0  0.104354  0.109919  0.000432  1.018397  0.0
+H  H29  1  0.93640826  0.98664696  0.38083826  1  0.106641  0.00038  0.952547  0.0  0.109983  0.000671  0.112937  0.000349  1.015777  0.0  0.116994  0.000247  1.013316  0.0  0.104037  0.109896  0.000432  1.017877  0.0
+H  H30  1  0.20448561  0.00010036  0.74999149  1  0.108503  -0.000132  0.975606  0.0  0.12211  -0.000205  0.11388  -0.000283  1.045206  0.0  0.117246  -0.000322  1.040541  0.0  0.10685  0.110929  -0.000201  1.049188  0.0
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