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qmof_database/relaxed_structures/qmof-00973d4.cif

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+# generated using pymatgen
+data_AgH16C13S(NO)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.94556407
+_cell_length_b   12.49554727
+_cell_length_c   14.22512332
+_cell_angle_alpha   89.99970152
+_cell_angle_beta   89.99875284
+_cell_angle_gamma   90.00046844
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgH16C13S(NO)3
+_chemical_formula_sum   'Ag4 H64 C52 S4 N12 O12'
+_cell_volume   1412.32958134
+_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
+Ag  Ag0  1  0.28474988  0.67946612  0.49082340  1  0  0.527788  0  1.411895  0  0  0.382533  0  1.83828  0  0  0.408182  0  1.796164  0  0  0.494829  0.365905  0  1.866849  0
+Ag  Ag1  1  0.71525200  0.17946430  0.50917956  1  0  0.527862  0  1.411942  0  0  0.382604  0  1.83833  0  0  0.408249  0  1.79621  0  0  0.494844  0.365973  0  1.866906  0
+Ag  Ag2  1  0.78473567  0.17946038  0.00917504  1  0  0.527851  0  1.411959  0  0  0.382539  0  1.838372  0  0  0.408193  0  1.796255  0  0  0.494819  0.365908  0  1.866944  0
+Ag  Ag3  1  0.21527879  0.67946683  0.99082441  1  0  0.527883  0  1.411989  0  0  0.382579  0  1.83841  0  0  0.408236  0  1.796291  0  0  0.494855  0.365949  0  1.866987  0
+H  H4  1  0.44694247  0.99135675  0.25705924  1  0  0.09682  0  0.989953  0  0  0.107963  0  1.053213  0  0  0.110896  0  1.051561  0  0  0.097496  0.105838  0  1.05437  0
+H  H5  1  0.55301173  0.49134946  0.74294373  1  0  0.096963  0  0.989936  0  0  0.108075  0  1.053205  0  0  0.111005  0  1.051549  0  0  0.097507  0.105925  0  1.05439  0
+H  H6  1  0.94695066  0.49135841  0.24293581  1  0  0.096839  0  0.99015  0  0  0.108023  0  1.053338  0  0  0.110992  0  1.051628  0  0  0.097474  0.105867  0  1.054521  0
+H  H7  1  0.05300354  0.99135501  0.75706012  1  0  0.096933  0  0.99023  0  0  0.108047  0  1.05346  0  0  0.11097  0  1.05181  0  0  0.097515  0.105913  0  1.05463  0
+H  H8  1  0.76105453  0.72235718  0.18580722  1  0  0.106219  0  0.966026  0  0  0.118778  0  1.02703  0  0  0.121822  0  1.025247  0  0  0.096851  0.116564  0  1.028345  0
+H  H9  1  0.23893656  0.22232378  0.81418641  1  0  0.106041  0  0.966031  0  0  0.118545  0  1.027171  0  0  0.121598  0  1.025367  0  0  0.096721  0.116336  0  1.028475  0
+H  H10  1  0.26105292  0.22236056  0.31419483  1  0  0.106164  0  0.965988  0  0  0.118725  0  1.027016  0  0  0.121765  0  1.025231  0  0  0.096808  0.116509  0  1.028334  0
+H  H11  1  0.73896082  0.72232520  0.68581357  1  0  0.106135  0  0.965888  0  0  0.118679  0  1.026988  0  0  0.121759  0  1.025121  0  0  0.096765  0.116467  0  1.028294  0
+H  H12  1  0.63116880  0.82622541  0.05953471  1  0  0.105294  0  0.959784  0  0  0.127216  0  1.01924  0  0  0.129065  0  1.018556  0  0  0.086416  0.125803  0  1.01979  0
+H  H13  1  0.36880723  0.32622876  0.94046689  1  0  0.105299  0  0.959851  0  0  0.127166  0  1.019349  0  0  0.129028  0  1.01865  0  0  0.086379  0.125747  0  1.019904  0
+H  H14  1  0.13116105  0.32622963  0.44046635  1  0  0.105349  0  0.959694  0  0  0.127259  0  1.019175  0  0  0.12911  0  1.018485  0  0  0.08644  0.12584  0  1.019731  0
+H  H15  1  0.86880870  0.82623894  0.55954228  1  0  0.105336  0  0.959827  0  0  0.127213  0  1.019327  0  0  0.12906  0  1.018645  0  0  0.086428  0.125819  0  1.019853  0
+H  H16  1  0.66817842  0.96169928  0.08857083  1  0  0.092692  0  0.988079  0  0  0.107796  0  1.067141  0  0  0.109614  0  1.065525  0  0  0.079548  0.106421  0  1.068352  0
+H  H17  1  0.33179051  0.46168900  0.91140344  1  0  0.09271  0  0.988186  0  0  0.107804  0  1.067221  0  0  0.109618  0  1.065609  0  0  0.079519  0.106436  0  1.068425  0
+H  H18  1  0.16818689  0.46170368  0.41142143  1  0  0.092749  0  0.987982  0  0  0.107871  0  1.067028  0  0  0.109691  0  1.065407  0  0  0.079578  0.106496  0  1.068237  0
+H  H19  1  0.83181098  0.96170381  0.58859995  1  0  0.092761  0  0.988119  0  0  0.107799  0  1.067257  0  0  0.109617  0  1.065639  0  0  0.079517  0.106427  0  1.068463  0
+H  H20  1  0.45996387  0.91127598  0.08547488  1  0  0.12627  0  0.963892  0  0  0.147047  0  1.021821  0  0  0.148829  0  1.021722  0  0  0.089429  0.145727  0  1.021911  0
+H  H21  1  0.54000065  0.41127959  0.91451719  1  0  0.126257  0  0.964121  0  0  0.147  0  1.022047  0  0  0.14878  0  1.021949  0  0  0.089397  0.145667  0  1.02215  0
+H  H22  1  0.95996038  0.41128941  0.41453232  1  0  0.126271  0  0.963903  0  0  0.147052  0  1.021805  0  0  0.148834  0  1.021703  0  0  0.089415  0.145731  0  1.021897  0
+H  H23  1  0.04001169  0.91128216  0.58548225  1  0  0.126195  0  0.96411  0  0  0.146999  0  1.021965  0  0  0.148783  0  1.02186  0  0  0.08939  0.145653  0  1.022082  0
+H  H24  1  0.87011034  0.65398359  0.42400289  1  0  0.100377  0  0.946674  0  0  0.1193  0  1.017137  0  0  0.121828  0  1.014312  0  0  0.08839  0.117412  0  1.019192  0
+H  H25  1  0.12988996  0.15394225  0.57600371  1  0  0.100549  0  0.94664  0  0  0.119499  0  1.017049  0  0  0.122031  0  1.014216  0  0  0.088473  0.117603  0  1.019117  0
+H  H26  1  0.37011041  0.15398841  0.07600025  1  0  0.100336  0  0.946863  0  0  0.119286  0  1.01726  0  0  0.121813  0  1.014436  0  0  0.088393  0.117398  0  1.019314  0
+H  H27  1  0.62989995  0.65393424  0.92399229  1  0  0.10059  0  0.946746  0  0  0.119555  0  1.017105  0  0  0.122083  0  1.014277  0  0  0.088497  0.117664  0  1.019166  0
+H  H28  1  0.88471935  0.61974700  0.30332905  1  0  0.101944  0  0.983304  0  0  0.123815  0  1.04403  0  0  0.124825  0  1.0447  0  0  0.087734  0.123108  0  1.043554  0
+H  H29  1  0.11529687  0.11973526  0.69668262  1  0  0.101978  0  0.983406  0  0  0.123922  0  1.044021  0  0  0.124939  0  1.044679  0  0  0.087823  0.123213  0  1.043547  0
+H  H30  1  0.38471727  0.11975429  0.19667124  1  0  0.102049  0  0.983286  0  0  0.123877  0  1.04404  0  0  0.12489  0  1.044703  0  0  0.087734  0.123166  0  1.04357  0
+H  H31  1  0.61532916  0.61972958  0.80331512  1  0  0.101962  0  0.983701  0  0  0.123924  0  1.044266  0  0  0.124939  0  1.044926  0  0  0.08784  0.123218  0  1.043789  0
+H  H32  1  0.71525836  0.57102258  0.37298162  1  0  0.117875  0  0.954666  0  0  0.137894  0  1.01708  0  0  0.139728  0  1.016263  0  0  0.090935  0.136511  0  1.017715  0
+H  H33  1  0.28475222  0.07101137  0.62703660  1  0  0.117804  0  0.95489  0  0  0.13782  0  1.01734  0  0  0.139651  0  1.016524  0  0  0.090904  0.136435  0  1.017979  0
+H  H34  1  0.21526275  0.07103029  0.12702449  1  0  0.117803  0  0.9548  0  0  0.137814  0  1.01722  0  0  0.139647  0  1.016403  0  0  0.090855  0.136431  0  1.017856  0
+H  H35  1  0.78477300  0.57101246  0.87296280  1  0  0.117855  0  0.954743  0  0  0.137791  0  1.017313  0  0  0.139622  0  1.016495  0  0  0.090855  0.136406  0  1.017952  0
+H  H36  1  0.39821547  0.53390786  0.32602939  1  0  0.113894  0  0.945113  0  0  0.125338  0  1.001757  0  0  0.127805  0  1.000237  0  0  0.125514  0.123455  0  1.003071  0
+H  H37  1  0.60177702  0.03391325  0.67397002  1  0  0.113798  0  0.94518  0  0  0.125331  0  1.001714  0  0  0.127794  0  1.000195  0  0  0.12551  0.123448  0  1.003027  0
+H  H38  1  0.89818732  0.03391314  0.17397254  1  0  0.113938  0  0.945301  0  0  0.125374  0  1.001903  0  0  0.127834  0  1.000385  0  0  0.125566  0.123501  0  1.00321  0
+H  H39  1  0.10180517  0.53392718  0.82603178  1  0  0.113901  0  0.945279  0  0  0.125307  0  1.001958  0  0  0.127767  0  1.000441  0  0  0.125567  0.123439  0  1.003258  0
+H  H40  1  0.11940239  0.81432219  0.33357837  1  0  0.100659  0  0.947827  0  0  0.111106  0  1.007469  0  0  0.113617  0  1.006281  0  0  0.124992  0.109217  0  1.008521  0
+H  H41  1  0.88061125  0.31432190  0.66642188  1  0  0.100714  0  0.947686  0  0  0.111074  0  1.007429  0  0  0.113586  0  1.006239  0  0  0.124987  0.109184  0  1.008481  0
+H  H42  1  0.61939845  0.31433391  0.16642429  1  0  0.10066  0  0.947638  0  0  0.111022  0  1.007394  0  0  0.113534  0  1.006202  0  0  0.124962  0.109132  0  1.008447  0
+H  H43  1  0.38061645  0.81434379  0.83357596  1  0  0.100859  0  0.947848  0  0  0.111153  0  1.007656  0  0  0.113666  0  1.006465  0  0  0.125008  0.109264  0  1.008707  0
+H  H44  1  0.11933414  0.82039769  0.15578166  1  0  0.096262  0  0.934593  0  0  0.105782  0  0.995232  0  0  0.108429  0  0.993463  0  0  0.125502  0.103755  0  0.996789  0
+H  H45  1  0.88069091  0.32039553  0.84421997  1  0  0.096219  0  0.934582  0  0  0.105824  0  0.995122  0  0  0.108466  0  0.993368  0  0  0.125542  0.103799  0  0.996673  0
+H  H46  1  0.61931576  0.32040674  0.34422379  1  0  0.096174  0  0.934661  0  0  0.105851  0  0.995123  0  0  0.108491  0  0.99338  0  0  0.125494  0.103824  0  0.996676  0
+H  H47  1  0.38070174  0.82041769  0.65577573  1  0  0.096082  0  0.934498  0  0  0.105785  0  0.994959  0  0  0.108422  0  0.993224  0  0  0.125452  0.103761  0  0.996511  0
+H  H48  1  0.38092781  0.51382866  0.06072498  1  0  0.115889  0  0.976599  0  0  0.133307  0  1.051224  0  0  0.135952  0  1.04796  0  0  0.091204  0.131199  0  1.053724  0
+H  H49  1  0.61907953  0.01382694  0.93927100  1  0  0.115811  0  0.976705  0  0  0.133216  0  1.051367  0  0  0.135862  0  1.048102  0  0  0.09116  0.131108  0  1.053868  0
+H  H50  1  0.88092085  0.01382674  0.43926811  1  0  0.11589  0  0.976573  0  0  0.1333  0  1.051192  0  0  0.135946  0  1.047928  0  0  0.091216  0.131194  0  1.053692  0
+H  H51  1  0.11907517  0.51386328  0.56072436  1  0  0.115939  0  0.97666  0  0  0.13337  0  1.051224  0  0  0.136019  0  1.047951  0  0  0.091254  0.131256  0  1.053732  0
+H  H52  1  0.39842689  0.43461218  0.16446265  1  0  0.122512  0  0.958797  0  0  0.142025  0  1.021375  0  0  0.142039  0  1.024049  0  0  0.096701  0.141928  0  1.019582  0
+H  H53  1  0.60158449  0.93461441  0.83554057  1  0  0.122499  0  0.958866  0  0  0.142004  0  1.021455  0  0  0.142018  0  1.024127  0  0  0.096696  0.141907  0  1.019663  0
+H  H54  1  0.89840759  0.93462631  0.33552271  1  0  0.122489  0  0.958798  0  0  0.141994  0  1.021368  0  0  0.142007  0  1.024042  0  0  0.096692  0.141897  0  1.019574  0
+H  H55  1  0.10156855  0.43463630  0.66445450  1  0  0.1222  0  0.958557  0  0  0.141699  0  1.021231  0  0  0.141716  0  1.023895  0  0  0.096542  0.141602  0  1.019439  0
+H  H56  1  0.55979484  0.52827246  0.13444695  1  0  0.150017  0  0.94279  0  0  0.169646  0  1.00138  0  0  0.171334  0  1.000847  0  0  0.103097  0.168272  0  1.001862  0
+H  H57  1  0.44021520  0.02826143  0.86555389  1  0  0.150003  0  0.942881  0  0  0.169647  0  1.001448  0  0  0.171341  0  1.000905  0  0  0.103082  0.168273  0  1.001931  0
+H  H58  1  0.05980131  0.02826193  0.36554649  1  0  0.149958  0  0.942804  0  0  0.169583  0  1.001392  0  0  0.171284  0  1.000843  0  0  0.103028  0.168211  0  1.001877  0
+H  H59  1  0.94020496  0.52829838  0.63445013  1  0  0.149999  0  0.942874  0  0  0.169599  0  1.001496  0  0  0.17128  0  1.00097  0  0  0.103104  0.168235  0  1.001971  0
+H  H60  1  0.65090229  0.69178422  0.51124346  1  0  0.318296  0  0.930548  0  0  0.303657  0  0.991341  0  0  0.310096  0  0.986656  0  0  0.292243  0.299107  0  0.994588  0
+H  H61  1  0.34909470  0.19177657  0.48875172  1  0  0.318487  0  0.930177  0  0  0.303839  0  0.991005  0  0  0.31028  0  0.986315  0  0  0.292311  0.299287  0  0.994252  0
+H  H62  1  0.15090273  0.19178415  0.98875703  1  0  0.318283  0  0.930574  0  0  0.303639  0  0.991379  0  0  0.310078  0  0.986692  0  0  0.292239  0.299089  0  0.994625  0
+H  H63  1  0.84911063  0.69176864  0.01124588  1  0  0.31835  0  0.930337  0  0  0.303722  0  0.991144  0  0  0.310162  0  0.986457  0  0  0.292249  0.299174  0  0.994399  0
+H  H64  1  0.57687758  0.81667082  0.53947888  1  0  0.305853  0  0.926523  0  0  0.294545  0  0.983489  0  0  0.300231  0  0.979784  0  0  0.295369  0.290514  0  0.986107  0
+H  H65  1  0.42312099  0.31666374  0.46051714  1  0  0.305909  0  0.926397  0  0  0.294638  0  0.983328  0  0  0.300325  0  0.97962  0  0  0.29539  0.290607  0  0.985943  0
+H  H66  1  0.07687534  0.31666932  0.96052616  1  0  0.305807  0  0.926628  0  0  0.294552  0  0.983513  0  0  0.300238  0  0.979808  0  0  0.295368  0.290521  0  0.986131  0
+H  H67  1  0.92311820  0.81665804  0.03948321  1  0  0.305739  0  0.926767  0  0  0.294636  0  0.98348  0  0  0.300332  0  0.979746  0  0  0.295374  0.290604  0  0.986097  0
+C  C68  1  0.51951976  0.88933386  0.36999231  1  0  -0.234765  0  3.765968  0  0  -0.207324  0  4.01761  0  0  -0.217057  0  4.039454  0  0  -0.039852  -0.200986  0  4.002958  0
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+O  O145  1  0.49507654  0.47902255  0.46466884  1  0  -0.704316  0  1.949755  0  0  -0.652958  0  2.209114  0  0  -0.673863  0  2.192919  0  0  -0.357043  -0.638024  0  2.219767  0
+O  O146  1  0.00493551  0.47902215  0.96466750  1  0  -0.704361  0  1.949635  0  0  -0.652944  0  2.208933  0  0  -0.673848  0  2.192734  0  0  -0.357067  -0.638012  0  2.219587  0
+O  O147  1  0.99506511  0.97902008  0.03533833  1  0  -0.704275  0  1.949636  0  0  -0.652923  0  2.209024  0  0  -0.67383  0  2.192829  0  0  -0.357051  -0.637992  0  2.219677  0

qmof_database/relaxed_structures/qmof-0180057.cif

@@ -0,0 +1,159 @@
+# generated using pymatgen
+data_CuH7C9NO3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.87689267
+_cell_length_b   15.77646333
+_cell_length_c   15.77583776
+_cell_angle_alpha   117.91962809
+_cell_angle_beta   98.38012376
+_cell_angle_gamma   98.37246967
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH7C9NO3
+_chemical_formula_sum   'Cu6 H42 C54 N6 O18'
+_cell_volume   1450.74404391
+_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
+Cu  Cu0  1  0.61926798  0.47358560  0.57109925  1  1.08157  0.484171  0.731168  0.821907  0.618632  2.29864  0.484
+Cu  Cu1  1  0.14569953  0.09752851  0.52648161  1  1.083119  -0.484164  0.730932  0.822067  -0.618254  2.296661  -0.484
+Cu  Cu2  1  0.04802082  0.42901485  0.90238587  1  1.084743  0.494168  0.731333  0.822091  0.630421  2.2982  0.494
+Cu  Cu3  1  0.38073314  0.52641275  0.42889610  1  1.081589  -0.484167  0.731165  0.821984  -0.618617  2.298482  -0.484
+Cu  Cu4  1  0.85429790  0.90247131  0.47351863  1  1.083028  0.484148  0.730883  0.82192  0.618225  2.296765  0.484
+Cu  Cu5  1  0.95197846  0.57098571  0.09761293  1  1.08474  -0.494168  0.731392  0.822224  -0.630419  2.298158  -0.494
+H  H6  1  0.48270529  0.38194743  0.24443969  1  0.147541  -0.000275  0.101594  0.131338  -0.000132  1.054849  0.0
+H  H7  1  0.10150177  0.86221933  0.61771222  1  0.140414  0.000276  0.101373  0.131205  0.000148  1.055057  0.0
+H  H8  1  0.23875933  0.75559231  0.13769540  1  0.128659  -0.000275  0.101752  0.131386  -0.000149  1.05482  0.0
+H  H9  1  0.51729917  0.61805757  0.75555582  1  0.147567  0.000275  0.101571  0.131313  0.000132  1.054841  0.0
+H  H10  1  0.89848059  0.13778271  0.38229062  1  0.139817  -0.000276  0.101411  0.131205  -0.000148  1.054978  0.0
+H  H11  1  0.76124106  0.24441047  0.86230452  1  0.128749  0.000275  0.101746  0.131394  0.000149  1.054795  0.0
+H  H12  1  0.66027445  0.28334100  0.12165685  1  0.090564  0.000455  0.097288  0.094464  0.000241  1.027806  0.0
+H  H13  1  0.37796794  0.83814145  0.71636864  1  0.067685  -0.000438  0.097527  0.094284  -0.000195  1.027779  0.0
+H  H14  1  0.53920823  0.87846805  0.16191271  1  0.090228  0.000439  0.09756  0.094651  0.000197  1.026995  0.0
+H  H15  1  0.33974730  0.71666623  0.87833891  1  0.090643  -0.000455  0.097214  0.094342  -0.000241  1.027808  0.0
+H  H16  1  0.62201146  0.16186059  0.28363908  1  0.067273  0.000438  0.09755  0.094265  0.000195  1.027891  0.0
+H  H17  1  0.46079032  0.12153399  0.83808611  1  0.090233  -0.000438  0.097564  0.094679  -0.000197  1.027071  0.0
+H  H18  1  0.97674883  0.24159891  0.17511399  1  0.065987  4.2e-05  0.101677  0.10734  2.4e-05  0.990007  0.0
+H  H19  1  0.73623289  0.93354407  0.75835965  1  0.065036  -4e-05  0.101742  0.107108  -2.1e-05  0.990817  0.0
+H  H20  1  0.80223723  0.82515655  0.06676995  1  0.059359  3.9e-05  0.101403  0.106693  1.9e-05  0.990571  0.0
+H  H21  1  0.02328468  0.75840536  0.82487860  1  0.064497  -4.3e-05  0.101698  0.107343  -2.5e-05  0.990137  0.0
+H  H22  1  0.26375312  0.06646240  0.24165502  1  0.064918  3.9e-05  0.101639  0.10697  2.1e-05  0.991062  0.0
+H  H23  1  0.19776758  0.17484623  0.93322961  1  0.059301  -4e-05  0.101413  0.106713  -2e-05  0.990642  0.0
+H  H24  1  0.09912127  0.29436304  0.35389681  1  0.102004  -4.8e-05  0.105962  0.112126  4.8e-05  1.014204  0.0
+H  H25  1  0.80554437  0.05960046  0.70561321  1  0.085451  4.9e-05  0.10647  0.112923  -4.8e-05  1.014147  0.0
+H  H26  1  0.74571646  0.64639141  0.94079295  1  0.113785  -4.3e-05  0.106483  0.112946  4.4e-05  1.01331  0.0
+H  H27  1  0.90089935  0.70563901  0.64610026  1  0.102132  4.7e-05  0.105948  0.112098  -4.8e-05  1.01425  0.0
+H  H28  1  0.19445414  0.94040158  0.29439574  1  0.084953  -5e-05  0.106475  0.112897  4.8e-05  1.014186  0.0
+H  H29  1  0.25429457  0.35360916  0.05920725  1  0.113704  4.3e-05  0.106498  0.112962  -4.5e-05  1.01336  0.0
+H  H30  1  0.08407973  0.36495151  0.50903602  1  0.159901  0.009585  0.121593  0.104394  0.004836  1.01883  0.007
+H  H31  1  0.71950482  0.14417505  0.63504216  1  0.140718  -0.00971  0.121573  0.103846  -0.004854  1.02026  -0.007
+H  H32  1  0.57546303  0.49119889  0.85621595  1  0.164536  0.01  0.121796  0.10466  0.005221  1.019976  0.008
+H  H33  1  0.91591734  0.63504757  0.49096195  1  0.159884  -0.009583  0.121573  0.104355  -0.004835  1.018825  -0.007
+H  H34  1  0.28049226  0.85582995  0.36496175  1  0.140645  0.009706  0.121555  0.1038  0.004852  1.020288  0.007
+H  H35  1  0.42454653  0.50880168  0.14378606  1  0.164603  -0.009999  0.121808  0.104649  -0.005221  1.01996  -0.008
+H  H36  1  0.10601006  0.49094072  0.69890244  1  0.109787  0.000923  0.116612  0.129498  0.000459  0.984881  0.0
+H  H37  1  0.61492921  0.20806599  0.50921265  1  0.116045  -0.00096  0.116307  0.12928  -0.000492  0.984413  0.0
+H  H38  1  0.40739045  0.30140424  0.79237336  1  0.10892  0.000985  0.116506  0.128934  0.000488  0.985658  0.0
+H  H39  1  0.89398263  0.50906132  0.30109220  1  0.109405  -0.000923  0.116578  0.129445  -0.000459  0.984925  0.0
+H  H40  1  0.38506636  0.79192717  0.49078499  1  0.11605  0.000961  0.116283  0.129201  0.000492  0.984523  0.0
+H  H41  1  0.59261840  0.69859780  0.20762485  1  0.108881  -0.000985  0.116505  0.128925  -0.000488  0.985683  0.0
+H  H42  1  0.97098113  0.36909116  0.66133870  1  0.076716  0.001528  0.117401  0.123645  0.000711  0.977936  0.001
+H  H43  1  0.60183524  0.29233426  0.63102320  1  0.071107  -0.001666  0.117447  0.123398  -0.000829  0.978517  -0.001
+H  H44  1  0.30981742  0.33870496  0.70792037  1  0.078734  0.001705  0.117573  0.123378  0.000858  0.977689  0.001
+H  H45  1  0.02900345  0.63090348  0.33865195  1  0.076734  -0.001528  0.117365  0.123611  -0.000711  0.97805  -0.001
+H  H46  1  0.39816435  0.70766112  0.36898081  1  0.07107  0.001667  0.117476  0.123393  0.00083  0.978616  0.001
+H  H47  1  0.69017673  0.66130004  0.29208209  1  0.078745  -0.001705  0.117566  0.123424  -0.000859  0.977611  -0.001
+C  C48  1  0.86069801  0.36639637  0.39942843  1  0.000472  0.002972  -0.032209  -0.082531  0.001831  4.012169  0.003
+C  C49  1  0.49485174  0.03304049  0.63360450  1  -0.016105  -0.002947  -0.032511  -0.082167  -0.001849  4.011106  -0.003
+C  C50  1  0.46163220  0.60077493  0.96719272  1  0.009211  0.00328  -0.032367  -0.08159  0.002072  4.010284  0.003
+C  C51  1  0.13931267  0.63360345  0.60056760  1  0.000687  -0.002973  -0.032197  -0.082392  -0.001831  4.012027  -0.003
+C  C52  1  0.50515117  0.96695859  0.36640335  1  -0.016425  0.002946  -0.032509  -0.082207  0.001848  4.011492  0.003
+C  C53  1  0.53836891  0.39922341  0.03280453  1  0.009401  -0.003278  -0.032311  -0.081418  -0.002071  4.010331  -0.003
+C  C54  1  0.68560439  0.39484144  0.36986960  1  0.552245  -0.001246  0.093086  0.322767  -0.000661  4.019299  -0.001
+C  C55  1  0.29128168  0.97492174  0.60499286  1  0.540475  0.001293  0.093021  0.321995  0.000672  4.017491  0.001
+C  C56  1  0.31603977  0.63023863  0.02512294  1  0.580633  -0.0013  0.092939  0.321972  -0.000623  4.016926  -0.001
+C  C57  1  0.31440334  0.60515543  0.63012422  1  0.551865  0.001249  0.093043  0.322663  0.000664  4.019342  0.001
+C  C58  1  0.70871096  0.02507734  0.39500990  1  0.540994  -0.001299  0.093002  0.321994  -0.000676  4.017611  -0.001
+C  C59  1  0.68395769  0.36976415  0.97487552  1  0.579655  0.0013  0.092933  0.32194  0.000622  4.016987  0.001
+C  C60  1  0.61619250  0.36155257  0.26797061  1  -0.05142  0.006046  -0.115188  -0.234891  0.00442  3.954072  0.005
+C  C61  1  0.25539619  0.90622521  0.63816384  1  -0.042663  -0.006168  -0.114751  -0.23403  -0.004472  3.953311  -0.005
+C  C62  1  0.34870303  0.73211493  0.09378908  1  -0.061133  0.006369  -0.114909  -0.234491  0.004543  3.954433  0.005
+C  C63  1  0.38382115  0.63845022  0.73202255  1  -0.051491  -0.006047  -0.115076  -0.23474  -0.004421  3.953986  -0.005
+C  C64  1  0.74458320  0.09377387  0.36183997  1  -0.042793  0.006171  -0.114809  -0.234006  0.004473  3.953274  0.005
+C  C65  1  0.65129995  0.26789007  0.90621141  1  -0.061242  -0.006368  -0.114849  -0.234424  -0.004542  3.954159  -0.005
+C  C66  1  0.71875573  0.30689849  0.19944965  1  -0.087997  -0.001539  -0.084604  -0.036833  -0.001033  4.012868  -0.001
+C  C67  1  0.41279359  0.89241020  0.69286225  1  -0.081264  0.001559  -0.084867  -0.036892  0.001058  4.013002  0.001
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+C  C69  1  0.28126158  0.69310281  0.80054496  1  -0.08792  0.00154  -0.084518  -0.036675  0.001033  4.012655  0.001
+C  C70  1  0.58718840  0.10759406  0.30714542  1  -0.080325  -0.001561  -0.08488  -0.036975  -0.001059  4.013029  -0.001
+C  C71  1  0.48012805  0.19930937  0.89230527  1  -0.089548  0.001521  -0.084406  -0.036291  0.001038  4.010896  0.001
+C  C72  1  0.89555138  0.28310240  0.22899452  1  -0.062664  0.000567  -0.110799  -0.128682  0.000336  4.059178  0.0
+C  C73  1  0.61343103  0.94584444  0.71677812  1  -0.036394  -0.000594  -0.110779  -0.127947  -0.000352  4.060185  0.0
+C  C74  1  0.66717625  0.77122454  0.05442094  1  -0.032421  0.000658  -0.110602  -0.12749  0.00039  4.058859  0.001
+C  C75  1  0.10446076  0.71689151  0.77099757  1  -0.0605  -0.000568  -0.110714  -0.128585  -0.000337  4.059415  0.0
+C  C76  1  0.38655056  0.05415908  0.28323361  1  -0.036607  0.000596  -0.110661  -0.127702  0.000353  4.060249  0.0
+C  C77  1  0.33282485  0.22877381  0.94557948  1  -0.032422  -0.000658  -0.110616  -0.127547  -0.00039  4.058905  0.0
+C  C78  1  0.96385276  0.31264044  0.32802515  1  -0.069191  -0.002463  -0.082842  -0.107717  -0.00147  4.007462  -0.002
+C  C79  1  0.65200582  0.01538160  0.68730850  1  -0.028524  0.002459  -0.083053  -0.108832  0.001483  4.008354  0.002
+C  C80  1  0.63634546  0.67222356  0.98492373  1  -0.075057  -0.002541  -0.083017  -0.109073  -0.001505  4.008262  -0.002
+C  C81  1  0.03615757  0.68736160  0.67197126  1  -0.069643  0.002463  -0.082947  -0.1079  0.00147  4.007602  0.002
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+C  C83  1  0.36365896  0.32777553  0.01507598  1  -0.074842  0.002542  -0.083  -0.109039  0.001506  4.008262  0.002
+C  C84  1  0.94193200  0.38688982  0.49814368  1  0.601247  -0.003689  0.080942  0.119864  -0.001903  3.915226  -0.003
+C  C85  1  0.55537564  0.11130179  0.61314617  1  0.608315  0.00373  0.08109  0.120479  0.001893  3.914622  0.003
+C  C86  1  0.44411668  0.50207083  0.88896964  1  0.568795  -0.003267  0.080572  0.118779  -0.001531  3.913272  -0.003
+C  C87  1  0.05806913  0.61311148  0.50185369  1  0.60146  0.003691  0.081009  0.119985  0.001906  3.915209  0.003
+C  C88  1  0.44461736  0.88869803  0.38685759  1  0.608593  -0.003735  0.081107  0.120609  -0.001897  3.914471  -0.003
+C  C89  1  0.55588332  0.49792529  0.11102460  1  0.568786  0.003268  0.080508  0.118668  0.001531  3.913296  0.003
+C  C90  1  0.95404780  0.44009816  0.66791565  1  0.268206  0.004776  -0.069812  -0.203292  0.003818  3.943818  0.003
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+C  C101  1  0.91705688  0.73996101  0.25694409  1  1.582984  0.000428  0.206766  0.601157  -0.000633  4.172546  0.001
+N  N102  1  0.86043789  0.42627105  0.57202857  1  -1.175117  0.094521  -0.390473  -0.261256  0.062002  3.671065  0.081
+N  N103  1  0.43427677  0.14579031  0.57382782  1  -1.184108  -0.09464  -0.389856  -0.260921  -0.062012  3.668851  -0.081
+N  N104  1  0.28860064  0.42815129  0.85437923  1  -1.174538  0.096989  -0.389673  -0.260473  0.063526  3.665816  0.083
+N  N105  1  0.13956031  0.57372729  0.42796215  1  -1.175352  -0.094515  -0.390501  -0.261388  -0.061998  3.671502  -0.081
+N  N106  1  0.56572317  0.85420286  0.42618024  1  -1.184045  0.094648  -0.389893  -0.261063  0.062016  3.668721  0.081
+N  N107  1  0.71140451  0.57184927  0.14562186  1  -1.17451  -0.096999  -0.389647  -0.260427  -0.063532  3.665693  -0.083
+O  O108  1  0.59186440  0.45181975  0.43540221  1  -1.088786  0.030204  -0.344802  -0.5175  0.019359  2.567788  0.028
+O  O109  1  0.14037924  0.98346395  0.54799676  1  -1.079178  -0.030305  -0.344382  -0.517159  -0.019455  2.565794  -0.028
+O  O110  1  0.15659671  0.56464554  0.01647550  1  -1.090828  0.031626  -0.344251  -0.517073  0.020305  2.565162  0.029
+O  O111  1  0.40814330  0.54817416  0.56459403  1  -1.089057  -0.030212  -0.344861  -0.517568  -0.019364  2.567859  -0.028
+O  O112  1  0.85962150  0.01653957  0.45200733  1  -1.079143  0.030318  -0.344329  -0.517137  0.019464  2.565798  0.028
+O  O113  1  0.84339927  0.43535724  0.98352476  1  -1.090305  -0.031617  -0.344258  -0.517044  -0.020299  2.56511  -0.029
+O  O114  1  0.65941076  0.50088544  0.70696362  1  -1.119254  0.084707  -0.329935  -0.546585  0.054236  2.362086  0.077
+O  O115  1  0.15824177  0.20618962  0.49936335  1  -1.116894  -0.083645  -0.330035  -0.547074  -0.053466  2.363492  -0.076
+O  O116  1  0.95224617  0.29313520  0.79384401  1  -1.118314  0.085461  -0.330147  -0.547256  0.054576  2.363143  0.078
+O  O117  1  0.34058927  0.49911068  0.29302492  1  -1.119339  -0.084702  -0.329932  -0.546615  -0.054233  2.362156  -0.077
+O  O118  1  0.84174720  0.79381390  0.50064442  1  -1.116931  0.083647  -0.330026  -0.547027  0.053468  2.363498  0.076
+O  O119  1  0.04775455  0.70686536  0.20616059  1  -1.118194  -0.085469  -0.330187  -0.547289  -0.05458  2.362989  -0.078
+O  O120  1  0.87114531  0.49840026  0.82638964  1  -1.173938  0.018683  -0.314166  -0.549886  0.011957  2.288956  0.017
+O  O121  1  0.37263190  0.32783911  0.50144732  1  -1.176478  -0.014304  -0.314236  -0.550437  -0.00876  2.287245  -0.011
+O  O122  1  0.04545107  0.17355187  0.67252823  1  -1.179634  0.014505  -0.314745  -0.550533  0.008843  2.286784  0.011
+O  O123  1  0.12884038  0.50159660  0.17360213  1  -1.173866  -0.018688  -0.314284  -0.550026  -0.01196  2.288702  -0.017
+O  O124  1  0.62736367  0.67215701  0.49855298  1  -1.176404  0.01431  -0.314212  -0.550445  0.008764  2.28732  0.011
+O  O125  1  0.95454487  0.82644499  0.32747116  1  -1.179676  -0.014506  -0.314681  -0.550433  -0.008843  2.287017  -0.011

qmof_database/relaxed_structures/qmof-02d6206.cif

@@ -0,0 +1,99 @@
+# generated using pymatgen
+data_FeH16PdC20(SN6)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.12070588
+_cell_length_b   7.41150694
+_cell_length_c   12.39982142
+_cell_angle_alpha   103.81385468
+_cell_angle_beta   100.05226169
+_cell_angle_gamma   87.54870305
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   FeH16PdC20(SN6)2
+_chemical_formula_sum   'Fe1 H16 Pd1 C20 S2 N12'
+_cell_volume   625.71938946
+_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
+Fe  Fe0  1  0.98940783  0.49159520  0.00067518  1  0  0.628076  0  3.128404  0  0  0.590513  0  3.62457  0  0  0.635677  0  3.563346  0  0  0.804761  0.567313  0  3.659613  0
+H  H1  1  0.13076455  0.59662993  0.43067207  1  0  0.088126  0  0.976495  0  0  0.091738  0  1.05311  0  0  0.093709  0  1.050091  0  0  0.125944  0.090222  0  1.054777  0
+H  H2  1  0.86585359  0.40241959  0.57195690  1  0  0.08986  0  0.974917  0  0  0.092948  0  1.051549  0  0  0.09488  0  1.048646  0  0  0.1263  0.09145  0  1.053216  0
+H  H3  1  0.23015647  0.85373580  0.54421775  1  0  0.079312  0  0.931066  0  0  0.09544  0  0.98935  0  0  0.09785  0  0.985982  0  0  0.119367  0.093404  0  0.992113  0
+H  H4  1  0.77071774  0.14295409  0.45421855  1  0  0.080036  0  0.928664  0  0  0.096743  0  0.986072  0  0  0.099067  0  0.982789  0  0  0.120153  0.094897  0  0.988659  0
+H  H5  1  0.11381949  0.89181101  0.17499687  1  0  0.134124  0  0.90415  0  0  0.144906  0  0.9593  0  0  0.146663  0  0.956316  0  0  0.158265  0.143245  0  0.961554  0
+H  H6  1  0.88136935  0.09521905  0.82153195  1  0  0.133288  0  0.900649  0  0  0.144798  0  0.955298  0  0  0.146795  0  0.951757  0  0  0.158926  0.142945  0  0.958036  0
+H  H7  1  0.46089072  0.39551071  0.85304168  1  0  0.139341  0  0.928566  0  0  0.151631  0  0.981906  0  0  0.15319  0  0.983765  0  0  0.116032  0.150357  0  0.980899  0
+H  H8  1  0.53055801  0.60093037  0.14601146  1  0  0.13965  0  0.927114  0  0  0.151544  0  0.980522  0  0  0.153027  0  0.982795  0  0  0.11624  0.150318  0  0.979205  0
+H  H9  1  0.34901748  0.05588264  0.74946539  1  0  0.106948  0  0.957931  0  0  0.115429  0  1.027901  0  0  0.118064  0  1.024948  0  0  0.103535  0.113235  0  1.030559  0
+H  H10  1  0.64826741  0.93906312  0.24787276  1  0  0.105696  0  0.958642  0  0  0.114953  0  1.027629  0  0  0.117466  0  1.024743  0  0  0.103001  0.112859  0  1.030249  0
+H  H11  1  0.35277374  0.74666913  0.75990749  1  0  0.121185  0  0.946225  0  0  0.142353  0  1.007565  0  0  0.143003  0  1.007613  0  0  0.091902  0.141652  0  1.007858  0
+H  H12  1  0.63684666  0.24951180  0.23769107  1  0  0.117625  0  0.9523  0  0  0.136292  0  1.019633  0  0  0.137285  0  1.018447  0  0  0.087817  0.135282  0  1.020897  0
+H  H13  1  0.47781891  0.71583759  0.64323223  1  0  0.095927  0  0.991351  0  0  0.109575  0  1.068035  0  0  0.110955  0  1.067776  0  0  0.077248  0.108648  0  1.068177  0
+H  H14  1  0.52330459  0.28224425  0.35899257  1  0  0.093977  0  0.993513  0  0  0.10751  0  1.07016  0  0  0.109088  0  1.069787  0  0  0.075993  0.10642  0  1.070414  0
+H  H15  1  0.59935976  0.69276440  0.77678000  1  0  0.137775  0  0.950762  0  0  0.156548  0  1.012605  0  0  0.157675  0  1.012813  0  0  0.097255  0.155533  0  1.012696  0
+H  H16  1  0.39098713  0.30530859  0.22800022  1  0  0.137412  0  0.950285  0  0  0.156371  0  1.011002  0  0  0.15765  0  1.011197  0  0  0.097098  0.155266  0  1.011079  0
+Pd  Pd17  1  0.51657952  0.01704794  0.00269531  1  0  0.158582  0  3.577995  0  0  0.145406  0  4.137349  0  0  0.148425  0  4.09323  0  0  0.635133  0.144319  0  4.169903  0
+C  C18  1  0.70977078  0.81699593  0.99726472  1  0  0.034538  0  3.466558  0  0  0.016695  0  3.812887  0  0  0.030166  0  3.814124  0  0  -0.02743  0.007468  0  3.812621  0
+C  C19  1  0.31021816  0.20367496  0.00609571  1  0  0.038622  0  3.475612  0  0  0.021917  0  3.820593  0  0  0.035044  0  3.822853  0  0  -0.025171  0.012964  0  3.819551  0
+C  C20  1  0.32803353  0.82261907  0.98663436  1  0  0.020816  0  3.562785  0  0  0.011825  0  3.908121  0  0  0.01694  0  3.917395  0  0  -0.029007  0.008448  0  3.901924  0
+C  C21  1  0.70623695  0.21317373  0.01706100  1  0  0.020089  0  3.448392  0  0  -0.00564  0  3.805008  0  0  0.009447  0  3.805252  0  0  -0.033683  -0.016203  0  3.80562  0
+C  C22  1  0.11430257  0.62936795  0.34904271  1  0  0.084868  0  3.706731  0  0  0.015295  0  3.989247  0  0  0.033538  0  4.008457  0  0  0.137133  0.010649  0  3.977623  0
+C  C23  1  0.88061255  0.36672466  0.65271607  1  0  0.082871  0  3.701565  0  0  0.015296  0  3.983931  0  0  0.03258  0  4.003046  0  0  0.137485  0.010755  0  3.972242  0
+C  C24  1  0.30626736  0.14213295  0.59018090  1  0  -0.061914  0  3.840294  0  0  -0.047062  0  4.113463  0  0  -0.054668  0  4.140647  0  0  -0.034359  -0.041961  0  4.095151  0
+C  C25  1  0.69332499  0.85423656  0.40767310  1  0  -0.06315  0  3.842053  0  0  -0.047881  0  4.115015  0  0  -0.05542  0  4.141849  0  0  -0.034322  -0.042812  0  4.097111  0
+C  C26  1  0.24150436  0.97534646  0.50969030  1  0  0.090289  0  3.775819  0  0  0.049033  0  4.05968  0  0  0.061707  0  4.066799  0  0  0.057429  0.040547  0  4.05282  0
+C  C27  1  0.75923936  0.02070694  0.48814329  1  0  0.09193  0  3.770533  0  0  0.049872  0  4.054235  0  0  0.062791  0  4.061348  0  0  0.057754  0.040954  0  4.047731  0
+C  C28  1  0.10456621  0.78118242  0.21717195  1  0  0.141385  0  3.581819  0  0  0.067647  0  3.846642  0  0  0.091089  0  3.862375  0  0  0.170249  0.058292  0  3.839284  0
+C  C29  1  0.88974032  0.20888738  0.78159532  1  0  0.14127  0  3.575947  0  0  0.069502  0  3.838476  0  0  0.092136  0  3.853822  0  0  0.170247  0.060076  0  3.831296  0
+C  C30  1  0.41787443  0.34883890  0.76227241  1  0  -0.133102  0  3.693454  0  0  -0.160058  0  3.953238  0  0  -0.166487  0  3.97623  0  0  -0.100811  -0.155957  0  3.938167  0
+C  C31  1  0.57659735  0.64735260  0.23657623  1  0  -0.130803  0  3.68773  0  0  -0.157679  0  3.9462  0  0  -0.164124  0  3.969431  0  0  -0.099968  -0.153551  0  3.93101  0
+C  C32  1  0.41586098  0.46463140  0.68947687  1  0  0.120093  0  3.668915  0  0  0.140203  0  3.93705  0  0  0.143914  0  3.959655  0  0  0.00382  0.137518  0  3.921942  0
+C  C33  1  0.57943179  0.53244822  0.30998923  1  0  0.11684  0  3.672098  0  0  0.138663  0  3.938194  0  0  0.142025  0  3.961205  0  0  0.003115  0.136179  0  3.922811  0
+C  C34  1  0.35644093  0.16682726  0.70645635  1  0  -0.077146  0  3.726253  0  0  -0.110307  0  3.996252  0  0  -0.106675  0  4.015215  0  0  -0.090131  -0.112602  0  3.983591  0
+C  C35  1  0.64065229  0.82898935  0.29153070  1  0  -0.072176  0  3.721557  0  0  -0.105394  0  3.989287  0  0  -0.101591  0  4.00824  0  0  -0.088994  -0.107851  0  3.976569  0
+C  C36  1  0.46392961  0.66581772  0.71786128  1  0  -0.347265  0  3.743794  0  0  -0.427067  0  3.979719  0  0  -0.429589  0  3.990076  0  0  -0.246742  -0.42493  0  3.972692  0
+C  C37  1  0.53014594  0.33169532  0.28319793  1  0  -0.345383  0  3.74794  0  0  -0.425191  0  3.984274  0  0  -0.427734  0  3.99429  0  0  -0.248285  -0.423034  0  3.977502  0
+S  S38  1  0.33851413  0.34750733  0.55153292  1  0  0.051152  0  2.582839  0  0  0.05982  0  2.904778  0  0  0.055973  0  2.913604  0  0  0.07902  0.061897  0  2.899444  0
+S  S39  1  0.66007063  0.65005243  0.44739874  1  0  0.050353  0  2.586361  0  0  0.058021  0  2.908222  0  0  0.054291  0  2.916942  0  0  0.07795  0.059922  0  2.903004  0
+N  N40  1  0.81004839  0.68686295  0.99326747  1  0  -0.333547  0  3.305289  0  0  -0.301423  0  3.621391  0  0  -0.319205  0  3.630287  0  0  -0.38895  -0.290717  0  3.614181  0
+N  N41  1  0.18691084  0.31357352  0.00804774  1  0  -0.333518  0  3.316905  0  0  -0.301889  0  3.633259  0  0  -0.320186  0  3.642807  0  0  -0.388998  -0.290781  0  3.625504  0
+N  N42  1  0.05798134  0.60570036  0.16945329  1  0  -0.150721  0  3.252569  0  0  -0.110678  0  3.557003  0  0  -0.131288  0  3.571211  0  0  -0.218218  -0.097254  0  3.544846  0
+N  N43  1  0.93102280  0.38467068  0.83173800  1  0  -0.145562  0  3.255492  0  0  -0.105926  0  3.560114  0  0  -0.126673  0  3.574618  0  0  -0.218089  -0.092593  0  3.548102  0
+N  N44  1  0.06314350  0.50927851  0.25216022  1  0  -0.187377  0  2.887037  0  0  -0.1712  0  3.169714  0  0  -0.177544  0  3.182715  0  0  -0.209504  -0.166467  0  3.158296  0
+N  N45  1  0.92636422  0.48493773  0.75094376  1  0  -0.186955  0  2.881572  0  0  -0.172985  0  3.166748  0  0  -0.178697  0  3.179191  0  0  -0.210033  -0.168741  0  3.15602  0
+N  N46  1  0.14256731  0.80240399  0.33125434  1  0  0.012432  0  3.661847  0  0  0.130359  0  3.848183  0  0  0.086869  0  3.912684  0  0  -0.125294  0.139185  0  3.829882  0
+N  N47  1  0.85545212  0.19118556  0.66782741  1  0  0.016218  0  3.660671  0  0  0.131018  0  3.849835  0  0  0.090283  0  3.911412  0  0  -0.125461  0.139724  0  3.831562  0
+N  N48  1  0.22025945  0.70353271  0.97815116  1  0  -0.349493  0  2.92047  0  0  -0.318592  0  3.194613  0  0  -0.335345  0  3.210554  0  0  -0.325466  -0.307023  0  3.183189  0
+N  N49  1  0.81395647  0.32911714  0.01804146  1  0  -0.317781  0  3.377674  0  0  -0.2839  0  3.701598  0  0  -0.304388  0  3.711271  0  0  -0.396042  -0.271278  0  3.693673  0
+N  N50  1  0.20001159  0.97078626  0.40275106  1  0  -0.231168  0  2.967216  0  0  -0.232847  0  3.24259  0  0  -0.228717  0  3.260128  0  0  -0.221871  -0.228425  0  3.23432  0
+N  N51  1  0.80044419  0.02360936  0.59484865  1  0  -0.233643  0  2.972903  0  0  -0.234148  0  3.249909  0  0  -0.23093  0  3.266893  0  0  -0.222347  -0.229761  0  3.2419  0

qmof_database/relaxed_structures/qmof-16b7b3a.cif

@@ -0,0 +1,104 @@
+# generated using pymatgen
+data_AgH6C5(NO)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.43299725
+_cell_length_b   10.38000826
+_cell_length_c   10.95939720
+_cell_angle_alpha   69.57352099
+_cell_angle_beta   71.33800567
+_cell_angle_gamma   89.59968934
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgH6C5(NO)3
+_chemical_formula_sum   'Ag4 H24 C20 N12 O12'
+_cell_volume   745.49957211
+_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_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  0.61739971  0.53750495  0.01032020  1  0  0.458695  0.328604  0  1.876093  0
+Ag  Ag1  1  0.45272952  0.56025992  0.56759069  1  0  0.44354  0.436523  0  1.718567  0
+Ag  Ag2  1  0.05378275  0.06133827  0.08429427  1  0  0.444825  0.441039  0  1.696123  0
+Ag  Ag3  1  0.15607450  0.54350559  0.05014408  1  0  0.466344  0.327534  0  1.945444  0
+H  H4  1  0.46299200  0.76986427  0.09165399  1  0  0.10882  0.09493  0  1.052898  0
+H  H5  1  0.42872211  0.11194377  0.74113184  1  0  0.10869  0.124791  0  1.014192  0
+H  H6  1  0.52828575  0.95980582  0.59993938  1  0  0.107835  0.118001  0  1.017798  0
+H  H7  1  0.60356959  0.72195517  0.71158680  1  0  0.112925  0.090259  0  1.012695  0
+H  H8  1  0.68566627  0.58713623  0.24607514  1  0  0.112284  0.101751  0  1.031542  0
+H  H9  1  0.77256685  0.20892551  0.53707839  1  0  0.108358  0.119095  0  1.000913  0
+H  H10  1  0.75013938  0.09061253  0.37617426  1  0  0.105832  0.112736  0  1.032459  0
+H  H11  1  0.69117327  0.22845282  0.15804676  1  0  0.108937  0.085349  0  1.036177  0
+H  H12  1  0.94815021  0.77865432  0.09469088  1  0  0.109284  0.096369  0  1.064193  0
+H  H13  1  0.91313505  0.06318320  0.71082606  1  0  0.107518  0.116794  0  1.013269  0
+H  H14  1  0.05345409  0.89113853  0.60138074  1  0  0.106559  0.114251  0  1.03409  0
+H  H15  1  0.13985546  0.67221991  0.74617570  1  0  0.110136  0.088589  0  1.027504  0
+H  H16  1  0.17341738  0.59833801  0.29261558  1  0  0.111823  0.096109  0  1.033045  0
+H  H17  1  0.22031690  0.22263558  0.60637297  1  0  0.109741  0.124768  0  1.003554  0
+H  H18  1  0.26547157  0.10585944  0.43331444  1  0  0.110993  0.120369  0  0.9963  0
+H  H19  1  0.25052689  0.24255984  0.19899132  1  0  0.114101  0.097121  0  1.008096  0
+H  H20  1  0.41266429  0.98821251  0.10351827  1  0  0.290594  0.285338  0  0.990119  0
+H  H21  1  0.44311513  0.13094069  0.96539626  1  0  0.290155  0.286208  0  0.996252  0
+H  H22  1  0.82333079  0.57769308  0.43051751  1  0  0.286161  0.276722  0  1.022719  0
+H  H23  1  0.78317066  0.42653122  0.56844812  1  0  0.292023  0.286245  0  0.985702  0
+H  H24  1  0.72840559  0.97923184  0.07116501  1  0  0.289599  0.283848  0  1.002132  0
+H  H25  1  0.80840119  0.11034737  0.91660866  1  0  0.291345  0.283598  0  0.999418  0
+H  H26  1  0.10066796  0.58089803  0.52427410  1  0  0.291384  0.290629  0  0.99581  0
+H  H27  1  0.08272162  0.43115192  0.65341442  1  0  0.294209  0.285409  0  0.990797  0
+C  C28  1  0.47604849  0.81524012  0.98268242  1  0  0.01709  -0.059067  0  3.937165  0
+C  C29  1  0.43881895  0.95205286  0.92766855  1  0  0.090418  0.252963  0  4.029089  0
+C  C30  1  0.45798053  0.00609986  0.78682815  1  0  -0.080469  -0.148154  0  3.910121  0
+C  C31  1  0.51459478  0.92282456  0.70887330  1  0  -0.083293  -0.10094  0  3.978052  0
+C  C32  1  0.55406717  0.78864823  0.77041144  1  0  0.032072  0.064325  0  3.941564  0
+C  C33  1  0.70377471  0.47738546  0.27667930  1  0  0.023983  -0.04602  0  3.930875  0
+C  C34  1  0.73262471  0.40802385  0.40274873  1  0  0.087237  0.24237  0  4.034536  0
+C  C35  1  0.74855796  0.26603211  0.44032912  1  0  -0.079696  -0.139265  0  3.913979  0
+C  C36  1  0.73593541  0.20048647  0.35162014  1  0  -0.083753  -0.105037  0  3.990691  0
+C  C37  1  0.70600143  0.27652907  0.22854512  1  0  0.028164  0.055818  0  3.966593  0
+C  C38  1  0.96791200  0.80572791  0.98539499  1  0  0.021191  -0.054791  0  3.938385  0
+C  C39  1  0.91772948  0.93215823  0.91198913  1  0  0.08588  0.245149  0  4.034895  0
+C  C40  1  0.95158084  0.96576744  0.77064057  1  0  -0.079851  -0.144172  0  3.919949  0
+C  C41  1  0.03061342  0.87183933  0.70977552  1  0  -0.081472  -0.096803  0  3.976826  0
+C  C42  1  0.07670991  0.74804183  0.78982258  1  0  0.030834  0.065606  0  3.932142  0
+C  C43  1  0.19250003  0.48888069  0.32775925  1  0  0.023692  -0.035882  0  3.9099  0
+C  C44  1  0.19001748  0.41954792  0.46320123  1  0  0.091481  0.249116  0  4.03827  0
+C  C45  1  0.21787643  0.27883904  0.50244399  1  0  -0.081032  -0.150786  0  3.911463  0
+C  C46  1  0.24177632  0.21441255  0.40725597  1  0  -0.080905  -0.097145  0  3.985292  0
+C  C47  1  0.23598558  0.28949672  0.27572262  1  0  0.028495  0.056744  0  3.947605  0
+N  N48  1  0.53383331  0.73609256  0.90570729  1  0  -0.355903  -0.195618  0  3.708373  0
+N  N49  1  0.38215150  0.02954562  0.01334698  1  0  -0.612646  -0.585631  0  3.444461  0
+N  N50  1  0.72682918  0.35065727  0.83920816  1  0  0.092843  0.700183  0  4.419931  0
+N  N51  1  0.69012675  0.41316129  0.19199791  1  0  -0.349964  -0.18913  0  3.668489  0
+N  N52  1  0.74119106  0.48275600  0.48682097  1  0  -0.615656  -0.582926  0  3.480015  0
+N  N53  1  0.50291883  0.84182710  0.33671230  1  0  0.095502  0.704558  0  4.441889  0
+N  N54  1  0.23412816  0.36095645  0.87272445  1  0  0.08877  0.703742  0  4.402287  0
+N  N55  1  0.04666557  0.71615169  0.92568738  1  0  -0.352947  -0.187993  0  3.678789  0
+N  N56  1  0.84304475  0.02310667  0.98112016  1  0  -0.616836  -0.584074  0  3.461598  0
+N  N57  1  0.98134795  0.82098677  0.37241164  1  0  0.097132  0.705475  0  4.430429  0
+N  N58  1  0.21232959  0.42495874  0.23726710  1  0  -0.359123  -0.198831  0  3.715179  0
+N  N59  1  0.16197064  0.49103318  0.55392177  1  0  -0.616021  -0.589677  0  3.482934  0
+O  O60  1  0.81102001  0.47049873  0.80162259  1  0  -0.18191  -0.406117  0  1.995472  0
+O  O61  1  0.59032145  0.29985124  0.95357761  1  0  -0.182756  -0.425924  0  2.004467  0
+O  O62  1  0.78047104  0.27934604  0.76226841  1  0  -0.202342  -0.466661  0  1.946128  0
+O  O63  1  0.49769791  0.81913684  0.45945449  1  0  -0.193624  -0.432999  0  2.021902  0
+O  O64  1  0.53634628  0.96556937  0.24935768  1  0  -0.193686  -0.449632  0  1.970614  0
+O  O65  1  0.47535764  0.74201263  0.30096857  1  0  -0.198645  -0.454857  0  2.00301  0
+O  O66  1  0.31530622  0.48545958  0.81992657  1  0  -0.194693  -0.439218  0  2.153146  0
+O  O67  1  0.12865719  0.31488416  0.00014170  1  0  -0.194633  -0.431329  0  2.14258  0
+O  O68  1  0.25696211  0.28625620  0.80149160  1  0  -0.183197  -0.438419  0  2.007392  0
+O  O69  1  0.01725373  0.95224875  0.32710013  1  0  -0.197072  -0.435056  0  2.052419  0
+O  O70  1  0.94465004  0.76187254  0.29745214  1  0  -0.197026  -0.464277  0  2.011541  0
+O  O71  1  0.98192892  0.74947810  0.49197119  1  0  -0.178341  -0.422598  0  1.968517  0

qmof_database/relaxed_structures/qmof-18b2c52.cif

@@ -0,0 +1,107 @@
+# generated using pymatgen
+data_Cd3H8C4(N10Cl)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.32760287
+_cell_length_b   9.53556540
+_cell_length_c   13.46217323
+_cell_angle_alpha   89.99982016
+_cell_angle_beta   89.99999643
+_cell_angle_gamma   90.63548875
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cd3H8C4(N10Cl)2
+_chemical_formula_sum   'Cd6 H16 C8 N40 Cl4'
+_cell_volume   1197.30544453
+_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
+Cd  Cd0  1  0.74433367  0.98970245  0.28233367  1  1.193126  0  0.766943  0.757607  0  2.311247  0
+Cd  Cd1  1  0.75566780  0.51029789  0.78233372  1  1.193198  0  0.766952  0.757614  0  2.311241  0
+Cd  Cd2  1  0.25566694  0.01029819  0.71766643  1  1.193112  0  0.766959  0.757603  0  2.31123  0
+Cd  Cd3  1  0.24433280  0.48970171  0.21766638  1  1.193161  0  0.766937  0.757573  0  2.311282  0
+Cd  Cd4  1  0.50000138  0.00000122  0.49999876  1  1.220396  0  0.731535  0.666883  0  2.385124  0
+Cd  Cd5  1  0.00000166  0.50000276  0.00000092  1  1.220332  0  0.731554  0.666912  0  2.385135  0
+H  H6  1  0.33266984  0.28686262  0.87086203  1  0.528446  0  0.290989  0.292787  0  1.035657  0
+H  H7  1  0.48378191  0.39071117  0.89202863  1  0.476582  0  0.281642  0.293065  0  1.010024  0
+H  H8  1  0.34653564  0.74906958  0.89087388  1  0.527171  0  0.291005  0.29245  0  1.028962  0
+H  H9  1  0.50556935  0.66274479  0.91494215  1  0.442306  0  0.2834  0.295155  0  1.002223  0
+H  H10  1  0.16733307  0.21313451  0.37085890  1  0.528464  0  0.291005  0.292809  0  1.035709  0
+H  H11  1  0.01621885  0.10928588  0.39202796  1  0.476561  0  0.28163  0.293053  0  1.010027  0
+H  H12  1  0.15345982  0.75092987  0.39087363  1  0.527225  0  0.290972  0.292435  0  1.029072  0
+H  H13  1  0.99442890  0.83725604  0.41494689  1  0.44224  0  0.283399  0.295142  0  1.002248  0
+H  H14  1  0.66732967  0.71313593  0.12914178  1  0.528552  0  0.290997  0.292832  0  1.035636  0
+H  H15  1  0.51621760  0.60928738  0.10797295  1  0.476569  0  0.281649  0.293078  0  1.010037  0
+H  H16  1  0.65346277  0.25092688  0.10912250  1  0.527162  0  0.291026  0.292506  0  1.028916  0
+H  H17  1  0.49442905  0.33725062  0.08505274  1  0.442285  0  0.283409  0.295157  0  1.00226  0
+H  H18  1  0.83266757  0.78686823  0.62914120  1  0.528089  0  0.290988  0.292804  0  1.035646  0
+H  H19  1  0.98378179  0.89071687  0.60797362  1  0.476431  0  0.28166  0.293075  0  1.01004  0
+H  H20  1  0.84654404  0.24907286  0.60912498  1  0.527294  0  0.291018  0.292468  0  1.029077  0
+H  H21  1  0.00557607  0.16274984  0.58505543  1  0.442302  0  0.283395  0.295128  0  1.002261  0
+C  C22  1  0.49065088  0.27751120  0.76391348  1  1.499798  0  0.327285  0.519837  0  4.116255  0
+C  C23  1  0.49602604  0.75449962  0.77922325  1  1.531031  0  0.327075  0.517216  0  4.10672  0
+C  C24  1  0.00934886  0.22248850  0.26391256  1  1.499801  0  0.327285  0.519837  0  4.116323  0
+C  C25  1  0.00397360  0.74549087  0.27922450  1  1.530993  0  0.327051  0.517211  0  4.106475  0
+C  C26  1  0.50934655  0.72249155  0.23608735  1  1.499679  0  0.327302  0.519939  0  4.116308  0
+C  C27  1  0.50397127  0.24549475  0.22077239  1  1.530835  0  0.327151  0.517328  0  4.106273  0
+C  C28  1  0.99064858  0.77751530  0.73608902  1  1.499709  0  0.327301  0.519844  0  4.116149  0
+C  C29  1  0.99603232  0.25450557  0.72077633  1  1.530984  0  0.327043  0.517201  0  4.10654  0
+N  N30  1  0.60777267  0.33718292  0.72084162  1  -0.721332  0  -0.259957  -0.327978  0  3.385291  0
+N  N31  1  0.62962194  0.26802872  0.63454136  1  -0.086362  0  -0.09326  -0.060839  0  3.290974  0
+N  N32  1  0.52961533  0.17275700  0.62511209  1  -0.213846  0  -0.115672  -0.047545  0  3.517041  0
+N  N33  1  0.44024112  0.17457626  0.70440389  1  -0.732204  0  -0.263308  -0.330053  0  3.360679  0
+N  N34  1  0.43686919  0.31118220  0.85352156  1  -1.324866  0  -0.594054  -0.65508  0  3.362645  0
+N  N35  1  0.60829482  0.69032693  0.73502095  1  -0.730366  0  -0.259051  -0.327357  0  3.384316  0
+N  N36  1  0.62171567  0.74699910  0.64342126  1  -0.14134  0  -0.099087  -0.06937  0  3.302207  0
+N  N37  1  0.52100957  0.83884901  0.63187547  1  -0.163519  0  -0.116905  -0.044828  0  3.52747  0
+N  N38  1  0.43955646  0.84719566  0.71480784  1  -0.745181  0  -0.259868  -0.326479  0  3.350777  0
+N  N39  1  0.45246039  0.73493589  0.87393235  1  -1.298082  0  -0.591274  -0.651452  0  3.335687  0
+N  N40  1  0.89222770  0.16281635  0.22083859  1  -0.721298  0  -0.259993  -0.327952  0  3.38531  0
+N  N41  1  0.87037950  0.23197093  0.13453818  1  -0.086274  0  -0.093258  -0.060917  0  3.291096  0
+N  N42  1  0.97038612  0.32724269  0.12511017  1  -0.213917  0  -0.11566  -0.047472  0  3.51702  0
+N  N43  1  0.05975755  0.32542265  0.20440348  1  -0.732184  0  -0.263322  -0.330113  0  3.360662  0
+N  N44  1  0.06313265  0.18881501  0.35351997  1  -1.32483  0  -0.594045  -0.65508  0  3.362719  0
+N  N45  1  0.89170660  0.80966943  0.23502353  1  -0.730361  0  -0.259153  -0.327383  0  3.384182  0
+N  N46  1  0.87828367  0.75300186  0.14342322  1  -0.141311  0  -0.099054  -0.069407  0  3.302241  0
+N  N47  1  0.97898653  0.66114991  0.13187467  1  -0.163445  0  -0.116918  -0.044803  0  3.527528  0
+N  N48  1  0.06044431  0.65279930  0.21480707  1  -0.745194  0  -0.259801  -0.326457  0  3.350691  0
+N  N49  1  0.04753401  0.76506469  0.37393430  1  -1.298076  0  -0.591209  -0.651411  0  3.335715  0
+N  N50  1  0.39222580  0.66281773  0.27916071  1  -0.721351  0  -0.260006  -0.328008  0  3.385279  0
+N  N51  1  0.37037758  0.73197088  0.36546170  1  -0.086331  0  -0.093237  -0.060871  0  3.290969  0
+N  N52  1  0.47038420  0.82724260  0.37489098  1  -0.213847  0  -0.115682  -0.047462  0  3.516928  0
+N  N53  1  0.55975735  0.82542439  0.29559769  1  -0.732141  0  -0.263296  -0.33012  0  3.360598  0
+N  N54  1  0.56313029  0.68881425  0.14648150  1  -1.324799  0  -0.59407  -0.6552  0  3.362829  0
+N  N55  1  0.39170359  0.30966953  0.26497469  1  -0.730442  0  -0.259117  -0.327383  0  3.384126  0
+N  N56  1  0.37828384  0.25299946  0.35657512  1  -0.141147  0  -0.099076  -0.069366  0  3.302429  0
+N  N57  1  0.47898887  0.16114955  0.36812239  1  -0.163373  0  -0.116892  -0.044854  0  3.527776  0
+N  N58  1  0.56044194  0.15279975  0.28518854  1  -0.745153  0  -0.259926  -0.32656  0  3.35094  0
+N  N59  1  0.54753798  0.26505742  0.12606329  1  -1.298019  0  -0.591265  -0.651471  0  3.335515  0
+N  N60  1  0.10777188  0.83718640  0.77916299  1  -0.721156  0  -0.259975  -0.327973  0  3.385188  0
+N  N61  1  0.12961898  0.76803077  0.86546340  1  -0.086338  0  -0.093211  -0.060839  0  3.29103  0
+N  N62  1  0.02961235  0.67275796  0.87489067  1  -0.2139  0  -0.115703  -0.047511  0  3.516942  0
+N  N63  1  0.94023988  0.67458010  0.79559736  1  -0.732192  0  -0.263372  -0.330143  0  3.360596  0
+N  N64  1  0.93686801  0.81118879  0.64648161  1  -1.324262  0  -0.594039  -0.655083  0  3.362708  0
+N  N65  1  0.10829829  0.19033016  0.76497731  1  -0.730407  0  -0.259077  -0.32734  0  3.384266  0
+N  N66  1  0.12171586  0.24699774  0.85657835  1  -0.141329  0  -0.0991  -0.069455  0  3.302375  0
+N  N67  1  0.02101189  0.33884760  0.86812617  1  -0.163334  0  -0.116891  -0.044826  0  3.52754  0
+N  N68  1  0.93956167  0.34720239  0.78519079  1  -0.745231  0  -0.259871  -0.326463  0  3.350728  0
+N  N69  1  0.95246559  0.23494016  0.62606728  1  -1.298106  0  -0.59123  -0.651395  0  3.335805  0
+Cl  Cl70  1  0.79118189  0.99913247  0.46934061  1  -0.651724  0  -0.281664  -0.46055  0  1.256322  0
+Cl  Cl71  1  0.70881745  0.50087021  0.96934142  1  -0.65177  0  -0.281679  -0.460583  0  1.256322  0
+Cl  Cl72  1  0.20881662  0.00087133  0.53065874  1  -0.651776  0  -0.28167  -0.460564  0  1.256306  0
+Cl  Cl73  1  0.29118208  0.49912939  0.03065941  1  -0.651714  0  -0.281665  -0.460549  0  1.256321  0

qmof_database/relaxed_structures/qmof-1db32bd.cif

@@ -0,0 +1,108 @@
+# generated using pymatgen
+data_HgH6(CN2)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.38730041
+_cell_length_b   10.38726702
+_cell_length_c   10.38726779
+_cell_angle_alpha   103.36026070
+_cell_angle_beta   112.61041164
+_cell_angle_gamma   112.61041490
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   HgH6(CN2)4
+_chemical_formula_sum   'Hg4 H24 C16 N32'
+_cell_volume   855.49389870
+_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_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  0.24999953  0.37499852  0.62499860  1  0  0.717577  0.606647  0  2.370966  0
+Hg  Hg1  1  0.75000008  0.62499869  0.37499930  1  0  0.717547  0.606593  0  2.370935  0
+Hg  Hg2  1  0.74999984  0.12500161  0.87500040  1  0  0.710951  0.592648  0  2.39273  0
+Hg  Hg3  1  0.25000053  0.87500043  0.12500068  1  0  0.710948  0.592633  0  2.392746  0
+H  H4  1  0.62581925  0.74216647  0.99467172  1  0  0.097236  0.14815  0  1.033101  0
+H  H5  1  0.74749493  0.61634551  0.74216587  1  0  0.097237  0.148151  0  1.033168  0
+H  H6  1  0.87418258  0.36885166  0.61634614  1  0  0.097218  0.148139  0  1.033121  0
+H  H7  1  0.75250648  0.99467245  0.36885146  1  0  0.097249  0.148163  0  1.033116  0
+H  H8  1  0.37418007  0.25783299  0.00532827  1  0  0.097228  0.14814  0  1.033081  0
+H  H9  1  0.25250505  0.38365507  0.25783364  1  0  0.097258  0.148176  0  1.033124  0
+H  H10  1  0.12582014  0.63114937  0.38365493  1  0  0.097248  0.148167  0  1.033139  0
+H  H11  1  0.24749454  0.00532780  0.63114907  1  0  0.097231  0.148145  0  1.033132  0
+H  H12  1  0.42765011  0.70891332  0.94306518  1  0  0.093874  0.136962  0  1.040733  0
+H  H13  1  0.76584736  0.78126075  0.70891458  1  0  0.09387  0.13696  0  1.040723  0
+H  H14  1  0.07234957  0.51541436  0.78126175  1  0  0.093874  0.136994  0  1.040703  0
+H  H15  1  0.73415238  0.94306664  0.51541271  1  0  0.093865  0.136945  0  1.040726  0
+H  H16  1  0.57234818  0.29108551  0.05693376  1  0  0.093877  0.136946  0  1.04074  0
+H  H17  1  0.23415131  0.21873953  0.29108594  1  0  0.093886  0.13698  0  1.040718  0
+H  H18  1  0.92765211  0.48458604  0.21873828  1  0  0.093876  0.136956  0  1.040734  0
+H  H19  1  0.26584657  0.05693235  0.48458573  1  0  0.09386  0.136933  0  1.040733  0
+H  H20  1  0.59549758  0.90178392  0.02395913  1  0  0.09651  0.14866  0  1.018749  0
+H  H21  1  0.87782516  0.80628455  0.90178369  1  0  0.096519  0.148675  0  1.018747  0
+H  H22  1  0.90450501  0.42846162  0.80628646  1  0  0.096512  0.148692  0  1.01875  0
+H  H23  1  0.62217512  0.02395782  0.42846080  1  0  0.096526  0.148689  0  1.018712  0
+H  H24  1  0.40450175  0.09821555  0.97604086  1  0  0.09651  0.148658  0  1.018737  0
+H  H25  1  0.12217417  0.19371492  0.09821630  1  0  0.096527  0.148683  0  1.018752  0
+H  H26  1  0.09549770  0.57154038  0.19371464  1  0  0.096524  0.148687  0  1.018728  0
+H  H27  1  0.37782421  0.97604164  0.57153919  1  0  0.096521  0.148669  0  1.018736  0
+C  C28  1  0.54015822  0.77961243  0.94663667  1  0  -0.241853  -0.479697  0  3.952707  0
+C  C29  1  0.83297634  0.73945259  0.77961212  1  0  -0.241887  -0.479745  0  3.952795  0
+C  C30  1  0.95984390  0.40647791  0.73945389  1  0  -0.241829  -0.479764  0  3.95275  0
+C  C31  1  0.66702433  0.94663694  0.40647685  1  0  -0.241906  -0.479766  0  3.95272  0
+C  C32  1  0.45984111  0.22038704  0.05336333  1  0  -0.241849  -0.479692  0  3.952643  0
+C  C33  1  0.16702365  0.26054799  0.22038738  1  0  -0.241927  -0.479798  0  3.952761  0
+C  C34  1  0.04015882  0.59352312  0.26054719  1  0  -0.24189  -0.479773  0  3.952724  0
+C  C35  1  0.33297566  0.05336364  0.59352265  1  0  -0.241866  -0.479689  0  3.952717  0
+C  C36  1  0.50043939  0.75741388  0.78754883  1  0  0.230857  0.370946  0  4.011094  0
+C  C37  1  0.96986577  0.75697293  0.75741423  1  0  0.230852  0.370979  0  4.011087  0
+C  C38  1  0.99956114  0.28710784  0.75697372  1  0  0.23085  0.370967  0  4.011107  0
+C  C39  1  0.53013500  0.78754781  0.28710726  1  0  0.23088  0.371032  0  4.011037  0
+C  C40  1  0.49956097  0.24258718  0.21245223  1  0  0.230892  0.371066  0  4.010939  0
+C  C41  1  0.03013356  0.24302751  0.24258578  1  0  0.230892  0.371037  0  4.011033  0
+C  C42  1  0.00044055  0.71289256  0.24302631  1  0  0.230872  0.37102  0  4.011011  0
+C  C43  1  0.46986602  0.21245244  0.71289328  1  0  0.230858  0.370974  0  4.011114  0
+N  N44  1  0.39528599  0.62054027  0.65931802  1  0  -0.221993  -0.234862  0  3.472093  0
+N  N45  1  0.96122313  0.72525293  0.62054173  1  0  -0.22195  -0.234846  0  3.472039  0
+N  N46  1  0.10471364  0.26403092  0.72525358  1  0  -0.221994  -0.234891  0  3.47207  0
+N  N47  1  0.53877826  0.65931874  0.26403077  1  0  -0.221966  -0.234871  0  3.472054  0
+N  N48  1  0.60471334  0.37945920  0.34068197  1  0  -0.221989  -0.234872  0  3.472043  0
+N  N49  1  0.03877723  0.27474620  0.37945929  1  0  -0.222001  -0.234899  0  3.472068  0
+N  N50  1  0.89528804  0.73596948  0.27474645  1  0  -0.221978  -0.234891  0  3.472059  0
+N  N51  1  0.46122277  0.34068151  0.73596976  1  0  -0.221962  -0.234887  0  3.472081  0
+N  N52  1  0.39445733  0.64568081  0.53667787  1  0  -0.089104  -0.06462  0  3.240591  0
+N  N53  1  0.10900298  0.75122327  0.64568126  1  0  -0.089118  -0.064623  0  3.240608  0
+N  N54  1  0.10554363  0.14222047  0.75122358  1  0  -0.089095  -0.064603  0  3.240485  0
+N  N55  1  0.39099691  0.53667769  0.14222017  1  0  -0.089128  -0.064638  0  3.240598  0
+N  N56  1  0.60554303  0.35431929  0.46332317  1  0  -0.089101  -0.064635  0  3.240587  0
+N  N57  1  0.89099739  0.24877587  0.35431976  1  0  -0.08908  -0.064583  0  3.240519  0
+N  N58  1  0.89445739  0.85777978  0.24877695  1  0  -0.089086  -0.064571  0  3.240533  0
+N  N59  1  0.60900242  0.46332275  0.85777984  1  0  -0.089096  -0.064561  0  3.240491  0
+N  N60  1  0.49498036  0.79337733  0.58703142  1  0  -0.09715  -0.085066  0  3.250261  0
+N  N61  1  0.20634478  0.79839640  0.79337703  1  0  -0.097168  -0.085086  0  3.250312  0
+N  N62  1  0.00502067  0.09205141  0.79839768  1  0  -0.09717  -0.085078  0  3.250201  0
+N  N63  1  0.29365518  0.58703202  0.09205203  1  0  -0.097158  -0.085075  0  3.250322  0
+N  N64  1  0.50501962  0.20662326  0.41296809  1  0  -0.097166  -0.085078  0  3.25034  0
+N  N65  1  0.79365455  0.20160211  0.20662294  1  0  -0.09719  -0.085107  0  3.250299  0
+N  N66  1  0.99498036  0.90794885  0.20160285  1  0  -0.097179  -0.085136  0  3.250249  0
+N  N67  1  0.70634481  0.41296857  0.90794747  1  0  -0.097174  -0.085096  0  3.250243  0
+N  N68  1  0.56306781  0.86595293  0.74373685  1  0  -0.225494  -0.240287  0  3.466553  0
+N  N69  1  0.12221673  0.80288500  0.86595367  1  0  -0.22549  -0.240275  0  3.466577  0
+N  N70  1  0.93693303  0.18066876  0.80288509  1  0  -0.225487  -0.240281  0  3.466556  0
+N  N71  1  0.37778463  0.74373680  0.18066943  1  0  -0.225494  -0.240283  0  3.466552  0
+N  N72  1  0.43693152  0.13404750  0.25626316  1  0  -0.225514  -0.240333  0  3.466563  0
+N  N73  1  0.87778364  0.19711510  0.13404737  1  0  -0.225507  -0.240312  0  3.46661  0
+N  N74  1  0.06306762  0.81933101  0.19711389  1  0  -0.225505  -0.240274  0  3.466529  0
+N  N75  1  0.62221640  0.25626345  0.81933110  1  0  -0.225515  -0.240318  0  3.466608  0

qmof_database/relaxed_structures/qmof-1fd70f2.cif

@@ -0,0 +1,88 @@
+# generated using pymatgen
+data_AlH18C27(NO2)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.94888048
+_cell_length_b   15.95293224
+_cell_length_c   15.42938946
+_cell_angle_alpha   60.60394854
+_cell_angle_beta   76.21754075
+_cell_angle_gamma   79.04594553
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AlH18C27(NO2)3
+_chemical_formula_sum   'Al1 H18 C27 N3 O6'
+_cell_volume   819.39017650
+_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_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  0.04005751  0.50395398  0.49176754  1  2.501411  0  0.426253  1.589087  0  2.576504  0
+H  H1  1  0.38751505  0.95820369  0.14115879  1  0.093654  0  0.101766  0.103732  0  1.023662  0
+H  H2  1  0.56256709  0.39720540  0.95884963  1  0.094207  0  0.10361  0.105555  0  1.026789  0
+H  H3  1  0.66795840  0.13182103  0.40995692  1  0.124139  0  0.103774  0.107233  0  1.01301  0
+H  H4  1  0.61885203  0.48908339  0.22663738  1  0.068443  0  0.107316  0.110715  0  0.98357  0
+H  H5  1  0.58488007  0.39684997  0.13683050  1  0.124792  0  0.104507  0.104704  0  1.01711  0
+H  H6  1  0.26587598  0.25299731  0.76931448  1  0.083431  0  0.106235  0.109153  0  0.992854  0
+H  H7  1  0.28490166  0.15238690  0.95460184  1  0.082155  0  0.105001  0.108909  0  1.004543  0
+H  H8  1  0.55822757  0.76571983  0.49831328  1  0.064085  0  0.105884  0.109192  0  0.985179  0
+H  H9  1  0.55742781  0.94583001  0.41188097  1  0.095185  0  0.103443  0.103149  0  1.014606  0
+H  H10  1  0.63893894  0.72678744  0.19074024  1  0.027059  0  0.092697  0.132025  0  0.997744  0
+H  H11  1  0.19938741  0.70981320  0.25241955  1  0.053917  0  0.095371  0.140691  0  1.027078  0
+H  H12  1  0.29903171  0.81648058  0.13686153  1  0.045058  0  0.090931  0.127645  0  0.998143  0
+H  H13  1  0.00312771  0.20593482  0.54005385  1  0.0591  0  0.094286  0.139335  0  1.012798  0
+H  H14  1  0.55871338  0.23800231  0.57459283  1  0.045692  0  0.095403  0.138885  0  0.999186  0
+H  H15  1  0.67969101  0.13007164  0.56279103  1  0.044693  0  0.089879  0.12306  0  1.001837  0
+H  H16  1  0.85823169  0.53512784  0.72265035  1  0.080143  0  0.095285  0.137854  0  1.015773  0
+H  H17  1  0.41973578  0.57601045  0.70885666  1  0.064272  0  0.093687  0.134308  0  1.003388  0
+H  H18  1  0.56110207  0.54849398  0.82234810  1  0.019763  0  0.089611  0.123757  0  0.998014  0
+C  C19  1  0.49601681  0.65381685  0.41876109  1  1.561859  0  0.28285  0.672006  0  4.036793  0
+C  C20  1  0.65829161  0.42305997  0.41651031  1  1.546048  0  0.280183  0.662227  0  4.045593  0
+C  C21  1  0.45550459  0.43108084  0.64784062  1  1.535478  0  0.275271  0.653317  0  4.060418  0
+C  C22  1  0.47710459  0.76177418  0.36706014  1  -0.055715  0  -0.002653  -0.080326  0  3.905538  0
+C  C23  1  0.42624254  0.37917430  0.75949035  1  0.000447  0  -0.008012  -0.102854  0  3.910416  0
+C  C24  1  0.67951394  0.36172233  0.36712089  1  0.079866  0  -0.004782  -0.08632  0  3.899726  0
+C  C25  1  0.43041872  0.81458864  0.26543414  1  0.101391  0  -0.000932  0.155149  0  3.94692  0
+C  C26  1  0.42635579  0.91489712  0.21941756  1  -0.072351  0  -0.080591  -0.158384  0  3.923542  0
+C  C27  1  0.50503622  0.42284637  0.81231732  1  0.005508  0  0.005362  0.1686  0  3.924331  0
+C  C28  1  0.50117037  0.36628281  0.91580863  1  0.028272  0  -0.081453  -0.163811  0  3.920042  0
+C  C29  1  0.70072297  0.25993234  0.42075388  1  -0.022106  0  0.003209  0.159808  0  3.933493  0
+C  C30  1  0.66680574  0.21030668  0.36989598  1  -0.132113  0  -0.079406  -0.160092  0  3.911013  0
+C  C31  1  0.63955708  0.41040754  0.26532958  1  -0.093062  0  -0.082377  -0.089326  0  4.001129  0
+C  C32  1  0.61831723  0.35981158  0.21553425  1  0.03033  0  -0.083143  -0.104319  0  3.989254  0
+C  C33  1  0.33645889  0.28329907  0.81168900  1  -0.017279  0  -0.079107  -0.080245  0  3.983365  0
+C  C34  1  0.34513225  0.22752817  0.91433343  1  -0.065334  0  -0.083632  -0.11241  0  3.976246  0
+C  C35  1  0.51839467  0.80852784  0.42005285  1  0.04554  0  -0.084968  -0.099863  0  4.003102  0
+C  C36  1  0.51827606  0.90848970  0.37240172  1  -0.068076  0  -0.081555  -0.10115  0  3.98381  0
+C  C37  1  0.47311344  0.96254418  0.27116537  1  -0.05642  0  -0.009235  0.00429  0  3.993343  0
+C  C38  1  0.48397373  0.06835752  0.21836674  1  1.110875  0  0.258364  0.388056  0  4.004091  0
+C  C39  1  0.43325988  0.26887439  0.96706790  1  -0.09064  0  -0.000628  0.022187  0  3.978787  0
+C  C40  1  0.46514524  0.21181046  0.07510489  1  1.118067  0  0.256215  0.379822  0  4.02392  0
+C  C41  1  0.62304257  0.25875181  0.26854667  1  -0.013977  0  -0.004252  0.015422  0  3.980021  0
+C  C42  1  0.56654740  0.20633343  0.21714370  1  1.084782  0  0.256294  0.379114  0  4.024202  0
+C  C43  1  0.38908407  0.76441157  0.20814471  1  -0.049785  0  -0.240851  -0.420759  0  3.961607  0
+C  C44  1  0.73665291  0.20540625  0.53048474  1  -0.073739  0  -0.237964  -0.417979  0  3.965836  0
+C  C45  1  0.58864541  0.52622267  0.76392447  1  -0.077708  0  -0.238858  -0.412328  0  3.96648  0
+N  N46  1  0.43314243  0.11645131  0.12153233  1  -1.227733  0  -0.310958  -0.414537  0  3.206538  0
+N  N47  1  0.53219734  0.25976250  0.11951967  1  -1.199688  0  -0.30883  -0.410522  0  3.243369  0
+N  N48  1  0.54948864  0.11021533  0.26953389  1  -1.196877  0  -0.308603  -0.412353  0  3.210523  0
+O  O49  1  0.26743464  0.40996823  0.60555821  1  -1.257507  0  -0.238875  -0.598403  0  2.353304  0
+O  O50  1  0.22978370  0.61278745  0.48115678  1  -1.245455  0  -0.234111  -0.58776  0  2.342725  0
+O  O51  1  0.41217276  0.49172456  0.39614406  1  -1.260324  0  -0.244296  -0.621475  0  2.396812  0
+O  O52  1  0.67778294  0.49447045  0.59911649  1  -1.2485  0  -0.235626  -0.607905  0  2.449474  0
+O  O53  1  0.87179222  0.40669401  0.47422114  1  -1.241921  0  -0.224885  -0.574677  0  2.348661  0
+O  O54  1  0.78228460  0.61020588  0.39660056  1  -1.253353  0  -0.232105  -0.591187  0  2.372802  0

qmof_database/relaxed_structures/qmof-209bf3c.cif

@@ -0,0 +1,103 @@
+# generated using pymatgen
+data_NdH9C8NO9
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.79574258
+_cell_length_b   7.59312184
+_cell_length_c   9.68382159
+_cell_angle_alpha   95.91482822
+_cell_angle_beta   101.91472460
+_cell_angle_gamma   99.18649245
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   NdH9C8NO9
+_chemical_formula_sum   'Nd2 H18 C16 N2 O18'
+_cell_volume   548.16436335
+_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
+Nd  Nd0  1  0.71855065  0.21176740  0.13904729  1  0  2.283254  0  1.531325  0  0  2.103185  0  1.998901  0  0  2.208746  0  1.839909  0  0  1.43741  2.070226  0  2.031456  0
+Nd  Nd1  1  0.28144451  0.78823348  0.86095205  1  0  2.28322  0  1.531344  0  0  2.103128  0  1.998956  0  0  2.208714  0  1.839929  0  0  1.437423  2.070138  0  2.031572  0
+H  H2  1  0.41090194  0.44833766  0.09315228  1  0  0.446108  0  0.850056  0  0  0.417192  0  0.910496  0  0  0.427498  0  0.895425  0  0  0.309633  0.409947  0  0.921269  0
+H  H3  1  0.58909126  0.55166090  0.90683722  1  0  0.446148  0  0.850022  0  0  0.417233  0  0.910458  0  0  0.427538  0  0.895388  0  0  0.309661  0.409993  0  0.921223  0
+H  H4  1  0.33597245  0.25626341  0.99770523  1  0  0.442797  0  0.856437  0  0  0.413676  0  0.916793  0  0  0.42419  0  0.901553  0  0  0.307406  0.406317  0  0.927561  0
+H  H5  1  0.66402491  0.74373652  0.00227990  1  0  0.44252  0  0.856751  0  0  0.41341  0  0.917098  0  0  0.423921  0  0.901862  0  0  0.307312  0.406052  0  0.927863  0
+H  H6  1  0.54976737  0.47969902  0.30433266  1  0  0.418453  0  0.851241  0  0  0.394882  0  0.918689  0  0  0.404126  0  0.908659  0  0  0.308211  0.388331  0  0.926316  0
+H  H7  1  0.45022733  0.52030624  0.69565880  1  0  0.418465  0  0.851341  0  0  0.394889  0  0.91879  0  0  0.404135  0  0.908752  0  0  0.308198  0.388337  0  0.926416  0
+H  H8  1  0.75086390  0.51233164  0.38915184  1  0  0.431941  0  0.874122  0  0  0.398558  0  0.941363  0  0  0.410917  0  0.92364  0  0  0.294768  0.389794  0  0.954022  0
+H  H9  1  0.24912747  0.48766393  0.61084739  1  0  0.431837  0  0.874266  0  0  0.398495  0  0.941443  0  0  0.410873  0  0.923699  0  0  0.294753  0.38974  0  0.954084  0
+H  H10  1  0.89980168  0.59661253  0.23752286  1  0  0.442506  0  0.853419  0  0  0.409851  0  0.919821  0  0  0.421295  0  0.902967  0  0  0.303427  0.401805  0  0.931757  0
+H  H11  1  0.10019089  0.40338832  0.76248020  1  0  0.442481  0  0.853468  0  0  0.40983  0  0.919863  0  0  0.421275  0  0.903006  0  0  0.303421  0.401785  0  0.931797  0
+H  H12  1  0.92242144  0.59356131  0.07870426  1  0  0.446003  0  0.841849  0  0  0.419924  0  0.895339  0  0  0.431232  0  0.878786  0  0  0.30787  0.412217  0  0.906625  0
+H  H13  1  0.07757203  0.40644361  0.92129833  1  0  0.446  0  0.841841  0  0  0.419915  0  0.895344  0  0  0.431224  0  0.878787  0  0  0.307874  0.412205  0  0.906634  0
+H  H14  1  0.46753315  0.68375180  0.46127584  1  0  0.121356  0  0.94757  0  0  0.129327  0  1.008406  0  0  0.133629  0  1.004991  0  0  0.11407  0.126229  0  1.010846  0
+H  H15  1  0.53247242  0.31624860  0.53872717  1  0  0.121344  0  0.947535  0  0  0.129322  0  1.008377  0  0  0.133625  0  1.004958  0  0  0.114035  0.126226  0  1.010816  0
+H  H16  1  0.67453542  0.81715260  0.69518404  1  0  0.108137  0  0.921315  0  0  0.119433  0  0.977802  0  0  0.122743  0  0.975322  0  0  0.119496  0.116858  0  0.979946  0
+H  H17  1  0.32547075  0.18285049  0.30481934  1  0  0.108158  0  0.921291  0  0  0.119443  0  0.977785  0  0  0.122749  0  0.97531  0  0  0.119494  0.116866  0  0.979929  0
+H  H18  1  0.90976585  0.09135664  0.70124628  1  0  0.118122  0  0.952083  0  0  0.125522  0  1.015864  0  0  0.129217  0  1.014001  0  0  0.115589  0.123167  0  1.016651  0
+H  H19  1  0.09024489  0.90864373  0.29875238  1  0  0.118133  0  0.952102  0  0  0.125526  0  1.015879  0  0  0.129223  0  1.01402  0  0  0.115599  0.12318  0  1.01664  0
+C  C20  1  0.58527360  0.88454309  0.34868965  1  0  0.110438  0  3.761678  0  0  0.117754  0  4.001471  0  0  0.118528  0  4.021595  0  0  0.121816  0.117273  0  3.988965  0
+C  C21  1  0.41473066  0.11545739  0.65131213  1  0  0.1106  0  3.761667  0  0  0.117964  0  4.001392  0  0  0.11874  0  4.021517  0  0  0.121914  0.117489  0  3.988882  0
+C  C22  1  0.57070172  0.80135012  0.46889566  1  0  -0.098393  0  3.667883  0  0  -0.12429  0  3.920025  0  0  -0.127323  0  3.937593  0  0  -0.0694  -0.122082  0  3.907657  0
+C  C23  1  0.42930485  0.19864888  0.53110736  1  0  -0.098457  0  3.667964  0  0  -0.12439  0  3.92009  0  0  -0.127422  0  3.937656  0  0  -0.069385  -0.122182  0  3.907725  0
+C  C24  1  0.68488046  0.87708174  0.59906636  1  0  0.028126  0  3.644189  0  0  0.008661  0  3.901919  0  0  0.011658  0  3.916697  0  0  -0.05009  0.0069  0  3.891629  0
+C  C25  1  0.31512741  0.12291721  0.40093686  1  0  0.028143  0  3.644286  0  0  0.0087  0  3.901982  0  0  0.011698  0  3.916762  0  0  -0.050106  0.00693  0  3.891694  0
+C  C26  1  0.81359874  0.02928455  0.60360294  1  0  -0.090983  0  3.650802  0  0  -0.118854  0  3.908574  0  0  -0.121965  0  3.926207  0  0  -0.066348  -0.116762  0  3.896322  0
+C  C27  1  0.18640811  0.97071590  0.39639718  1  0  -0.091049  0  3.650929  0  0  -0.118892  0  3.908676  0  0  -0.122008  0  3.926313  0  0  -0.066384  -0.116795  0  3.896415  0
+C  C28  1  0.82309851  0.10053149  0.47780357  1  0  0.107302  0  3.753052  0  0  0.110962  0  4.000249  0  0  0.11149  0  4.021311  0  0  0.118394  0.110263  0  3.988335  0
+C  C29  1  0.17690504  0.89947181  0.52219632  1  0  0.107348  0  3.752959  0  0  0.11095  0  4.000188  0  0  0.111479  0  4.02125  0  0  0.118417  0.110255  0  3.988268  0
+C  C30  1  0.46437211  0.81369067  0.20499225  1  0  0.645704  0  3.918836  0  0  0.594827  0  4.216672  0  0  0.627754  0  4.212903  0  0  0.223715  0.572236  0  4.222534  0
+C  C31  1  0.53562607  0.18630588  0.79501127  1  0  0.645458  0  3.919045  0  0  0.594561  0  4.216898  0  0  0.62748  0  4.213131  0  0  0.223597  0.571962  0  4.22276  0
+C  C32  1  0.96862876  0.25291743  0.46869887  1  0  0.649615  0  3.898428  0  0  0.596475  0  4.196098  0  0  0.630066  0  4.189483  0  0  0.222558  0.573799  0  4.201447  0
+C  C33  1  0.03136931  0.74708463  0.53130312  1  0  0.649644  0  3.898756  0  0  0.596545  0  4.196354  0  0  0.630137  0  4.189737  0  0  0.222572  0.573868  0  4.201704  0
+C  C34  1  0.03935225  0.08767597  0.97530083  1  0  0.563253  0  3.907057  0  0  0.519378  0  4.20074  0  0  0.548648  0  4.196639  0  0  0.229484  0.499554  0  4.205933  0
+C  C35  1  0.96065055  0.91231761  0.02470518  1  0  0.563156  0  3.907097  0  0  0.519254  0  4.200819  0  0  0.548513  0  4.196732  0  0  0.229493  0.499432  0  4.206011  0
+N  N36  1  0.70767982  0.03202286  0.35348908  1  0  -0.428061  0  3.298192  0  0  -0.381283  0  3.550336  0  0  -0.399618  0  3.571588  0  0  -0.382517  -0.37303  0  3.536965  0
+N  N37  1  0.29232214  0.96797908  0.64651249  1  0  -0.428059  0  3.297998  0  0  -0.381277  0  3.550126  0  0  -0.399614  0  3.571378  0  0  -0.382546  -0.373025  0  3.536764  0
+O  O38  1  0.45408261  0.92676927  0.11390847  1  0  -0.786403  0  2.075345  0  0  -0.727573  0  2.336186  0  0  -0.766098  0  2.327106  0  0  -0.400158  -0.709293  0  2.341563  0
+O  O39  1  0.54590648  0.07322761  0.88609467  1  0  -0.786371  0  2.075448  0  0  -0.727492  0  2.336198  0  0  -0.766038  0  2.327186  0  0  -0.400185  -0.709264  0  2.341696  0
+O  O40  1  0.38365712  0.65272282  0.18123427  1  0  -0.614763  0  1.941675  0  0  -0.561685  0  2.156606  0  0  -0.585747  0  2.147343  0  0  -0.29332  -0.54625  0  2.164113  0
+O  O41  1  0.61635060  0.34726913  0.81877442  1  0  -0.61465  0  1.941777  0  0  -0.561573  0  2.156706  0  0  -0.585629  0  2.147447  0  0  -0.293243  -0.546129  0  2.164216  0
+O  O42  1  0.97410787  0.29067934  0.34453700  1  0  -0.700224  0  2.012639  0  0  -0.650389  0  2.261034  0  0  -0.682338  0  2.250162  0  0  -0.389123  -0.63317  0  2.266172  0
+O  O43  1  0.02589267  0.70932812  0.65546387  1  0  -0.700243  0  2.012867  0  0  -0.650417  0  2.261223  0  0  -0.682376  0  2.250364  0  0  -0.389119  -0.633194  0  2.266368  0
+O  O44  1  0.07806459  0.32630540  0.58325194  1  0  -0.614001  0  2.058148  0  0  -0.548127  0  2.276368  0  0  -0.5742  0  2.267405  0  0  -0.290309  -0.529697  0  2.281665  0
+O  O45  1  0.92193638  0.67369786  0.41675166  1  0  -0.614093  0  2.058308  0  0  -0.548184  0  2.276496  0  0  -0.574247  0  2.26753  0  0  -0.290342  -0.529749  0  2.281798  0
+O  O46  1  0.97309969  0.22547960  0.00262336  1  0  -0.635377  0  2.031669  0  0  -0.580086  0  2.260502  0  0  -0.609979  0  2.249364  0  0  -0.325806  -0.563768  0  2.266079  0
+O  O47  1  0.02690152  0.77451269  0.99738226  1  0  -0.635285  0  2.031714  0  0  -0.579983  0  2.260549  0  0  -0.609873  0  2.249421  0  0  -0.325736  -0.56366  0  2.266116  0
+O  O48  1  0.16480672  0.07941736  0.91078673  1  0  -0.663792  0  2.098472  0  0  -0.611532  0  2.342288  0  0  -0.641761  0  2.33285  0  0  -0.342372  -0.595  0  2.347044  0
+O  O49  1  0.83519024  0.92057395  0.08921192  1  0  -0.663754  0  2.098476  0  0  -0.611495  0  2.342327  0  0  -0.641715  0  2.332893  0  0  -0.342417  -0.594976  0  2.347083  0
+O  O50  1  0.43589942  0.32568072  0.07381048  1  0  -0.932347  0  1.887281  0  0  -0.879561  0  2.086619  0  0  -0.905458  0  2.050432  0  0  -0.648181  -0.866189  0  2.109078  0
+O  O51  1  0.56409506  0.67431786  0.92617716  1  0  -0.932119  0  1.887416  0  0  -0.879311  0  2.086707  0  0  -0.905229  0  2.050574  0  0  -0.648098  -0.865939  0  2.10916  0
+O  O52  1  0.64475431  0.41505987  0.34082101  1  0  -0.882115  0  1.871587  0  0  -0.830937  0  2.071662  0  0  -0.857381  0  2.042147  0  0  -0.623166  -0.816441  0  2.090334  0
+O  O53  1  0.35523531  0.58494005  0.65917219  1  0  -0.882027  0  1.871778  0  0  -0.830883  0  2.071824  0  0  -0.857343  0  2.04226  0  0  -0.623129  -0.816387  0  2.090488  0
+O  O54  1  0.85539764  0.52825646  0.14013791  1  0  -0.916626  0  1.856483  0  0  -0.865306  0  2.052617  0  0  -0.889875  0  2.01192  0  0  -0.65308  -0.853226  0  2.077549  0
+O  O55  1  0.14459493  0.47174443  0.85986412  1  0  -0.91658  0  1.856527  0  0  -0.865253  0  2.052661  0  0  -0.889821  0  2.011955  0  0  -0.653053  -0.853165  0  2.077595  0

qmof_database/relaxed_structures/qmof-221bac5.cif

@@ -0,0 +1,180 @@
+# generated using pymatgen
+data_Ag2PH14C6S(NO2)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.00315766
+_cell_length_b   10.17326311
+_cell_length_c   16.65970000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ag2PH14C6S(NO2)3
+_chemical_formula_sum   'Ag8 P4 H56 C24 S4 N12 O24'
+_cell_volume   1186.91975213
+_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
+Ag  Ag0  1  0.60113455  0.01475043  0.27981716  1  0  0.616765  0  1.189881  0  0  0.491708  0  1.561562  0  0  0.522644  0  1.520373  0  0.621542  0  0.473469  0.470573  0  1.59019  0
+Ag  Ag1  1  0.10113581  0.98525025  0.72018344  1  0  0.616793  0  1.189873  0  0  0.491694  0  1.561598  0  0  0.522626  0  1.520413  0  0.62153  0  0.473474  0.470576  0  1.590219  0
+Ag  Ag2  1  0.10113295  0.51474929  0.22018284  1  0  0.616726  0  1.189903  0  0  0.491691  0  1.561551  0  0  0.522627  0  1.520363  0  0.621539  0  0.473486  0.470571  0  1.590164  0
+Ag  Ag3  1  0.60113597  0.48525040  0.77981716  1  0  0.616729  0  1.189893  0  0  0.491666  0  1.561573  0  0  0.522599  0  1.520387  0  0.621536  0  0.473457  0.470543  0  1.590196  0
+Ag  Ag4  1  0.39429785  0.23827261  0.93483136  1  0  0.65448  0  1.183731  0  0  0.532966  0  1.579713  0  0  0.564801  0  1.532029  0  0.635802  0  0.454041  0.509445  0  1.613611  0
+Ag  Ag5  1  0.89429659  0.76172610  0.06516804  1  0  0.654483  0  1.183761  0  0  0.532996  0  1.579727  0  0  0.564832  0  1.532042  0  0.635795  0  0.454044  0.509472  0  1.613621  0
+Ag  Ag6  1  0.89430087  0.73826951  0.56516684  1  0  0.654463  0  1.183795  0  0  0.532984  0  1.579726  0  0  0.564821  0  1.532041  0  0.635809  0  0.454046  0.509464  0  1.613627  0
+Ag  Ag7  1  0.39429642  0.26172625  0.43483316  1  0  0.654478  0  1.1838  0  0  0.532976  0  1.579765  0  0  0.564812  0  1.532084  0  0.635789  0  0.454043  0.509454  0  1.613658  0
+P  P8  1  0.00323997  0.05858592  0.14855069  1  0  0.996606  0  4.287396  0  0  0.906936  0  4.724998  0  0  0.936684  0  4.714139  0  2.590922  0  0.216667  0.885722  0  4.733309  0
+P  P9  1  0.50324156  0.94141377  0.85144871  1  0  0.996611  0  4.287327  0  0  0.906927  0  4.724937  0  0  0.936674  0  4.714077  0  2.590937  0  0.216675  0.885709  0  4.733256  0
+P  P10  1  0.50324156  0.55858774  0.35144931  1  0  0.996663  0  4.287285  0  0  0.906929  0  4.724996  0  0  0.936683  0  4.714128  0  2.590902  0  0.216672  0.885703  0  4.733332  0
+P  P11  1  0.00324139  0.44141294  0.64855129  1  0  0.996627  0  4.28728  0  0  0.906912  0  4.724974  0  0  0.936658  0  4.714107  0  2.590887  0  0.216664  0.885696  0  4.733286  0
+H  H12  1  0.16931791  0.00409112  0.27209013  1  0  0.136904  0  0.954036  0  0  0.149007  0  1.014508  0  0  0.151296  0  1.013573  0  0.134895  0  0.117279  0.147114  0  1.015587  0
+H  H13  1  0.66931950  0.99590956  0.72790927  1  0  0.136854  0  0.954047  0  0  0.148965  0  1.014519  0  0  0.151254  0  1.013585  0  0.134884  0  0.117268  0.147073  0  1.015598  0
+H  H14  1  0.66931807  0.50409293  0.22790927  1  0  0.136872  0  0.954045  0  0  0.148986  0  1.0145  0  0  0.151276  0  1.013566  0  0.134885  0  0.117256  0.147095  0  1.015577  0
+H  H15  1  0.16931791  0.49590873  0.77209013  1  0  0.136905  0  0.954034  0  0  0.149008  0  1.014507  0  0  0.151297  0  1.013573  0  0.134897  0  0.11727  0.147115  0  1.015584  0
+H  H16  1  0.25961575  0.91458954  0.18744395  1  0  0.14112  0  0.979122  0  0  0.148269  0  1.046428  0  0  0.150974  0  1.045402  0  0.151133  0  0.116043  0.14631  0  1.047285  0
+H  H17  1  0.75961734  0.08541114  0.81255545  1  0  0.141082  0  0.979123  0  0  0.148241  0  1.04643  0  0  0.150947  0  1.045403  0  0.151122  0  0.116035  0.1463  0  1.04727  0
+H  H18  1  0.75961591  0.41459067  0.31255545  1  0  0.141096  0  0.979103  0  0  0.148242  0  1.046411  0  0  0.150947  0  1.045387  0  0.151162  0  0.116019  0.146275  0  1.047281  0
+H  H19  1  0.25961717  0.58541000  0.68744455  1  0  0.141079  0  0.979127  0  0  0.148224  0  1.046438  0  0  0.150931  0  1.045411  0  0.151131  0  0.116007  0.146257  0  1.04731  0
+H  H20  1  0.86136858  0.27669195  0.14305780  1  0  0.134006  0  0.932308  0  0  0.148441  0  0.990035  0  0  0.150516  0  0.989267  0  0.103176  0  0.119234  0.146619  0  0.991168  0
+H  H21  1  0.36137270  0.72330676  0.85694040  1  0  0.133996  0  0.932375  0  0  0.148424  0  0.990087  0  0  0.150498  0  0.989321  0  0.103186  0  0.119229  0.146602  0  0.991217  0
+H  H22  1  0.36137127  0.77669475  0.35694220  1  0  0.133995  0  0.932301  0  0  0.148431  0  0.99001  0  0  0.150507  0  0.98924  0  0.103176  0  0.119235  0.146609  0  0.991142  0
+H  H23  1  0.86137287  0.22330593  0.64306020  1  0  0.13401  0  0.932343  0  0  0.148439  0  0.990058  0  0  0.150512  0  0.989292  0  0.103193  0  0.119244  0.146618  0  0.991188  0
+H  H24  1  0.91694780  0.22844784  0.24390715  1  0  0.131352  0  0.964155  0  0  0.137864  0  1.037057  0  0  0.140673  0  1.034982  0  0.139996  0  0.116122  0.135591  0  1.039  0
+H  H25  1  0.41695477  0.77155284  0.75609105  1  0  0.131334  0  0.964128  0  0  0.137822  0  1.03706  0  0  0.140631  0  1.034983  0  0.140052  0  0.11609  0.13555  0  1.038998  0
+H  H26  1  0.41695049  0.72844867  0.25609285  1  0  0.13132  0  0.964196  0  0  0.137841  0  1.037071  0  0  0.14065  0  1.034996  0  0.140007  0  0.11613  0.135568  0  1.039013  0
+H  H27  1  0.91695494  0.27155299  0.74390955  1  0  0.131313  0  0.964168  0  0  0.13781  0  1.037088  0  0  0.140618  0  1.035012  0  0.140079  0  0.116088  0.135537  0  1.03903  0
+H  H28  1  0.17292914  0.98665688  0.02997413  1  0  0.12594  0  0.923788  0  0  0.138332  0  0.988815  0  0  0.140804  0  0.98649  0  0.081073  0  0.117913  0.13635  0  0.990845  0
+H  H29  1  0.67292930  0.01334184  0.97002647  1  0  0.125873  0  0.923897  0  0  0.138332  0  0.988833  0  0  0.140805  0  0.986508  0  0.080852  0  0.117907  0.136346  0  0.990874  0
+H  H30  1  0.67293073  0.48665801  0.47002587  1  0  0.125959  0  0.923775  0  0  0.138359  0  0.988788  0  0  0.14083  0  0.986464  0  0.080847  0  0.117921  0.136377  0  0.99082  0
+H  H31  1  0.17292914  0.51334070  0.52997293  1  0  0.125855  0  0.923903  0  0  0.138337  0  0.988825  0  0  0.140808  0  0.986499  0  0.080764  0  0.117921  0.136353  0  0.990859  0
+H  H32  1  0.01836457  0.12129736  0.00713518  1  0  0.142154  0  0.972909  0  0  0.151347  0  1.035275  0  0  0.153976  0  1.034415  0  0.15561  0  0.117938  0.149301  0  1.036115  0
+H  H33  1  0.51836331  0.87870036  0.99286362  1  0  0.14218  0  0.972897  0  0  0.151372  0  1.035268  0  0  0.153999  0  1.034409  0  0.155514  0  0.117942  0.149326  0  1.036106  0
+H  H34  1  0.51836617  0.62129819  0.49286542  1  0  0.142149  0  0.972963  0  0  0.151352  0  1.035312  0  0  0.15398  0  1.034451  0  0.155542  0  0.117941  0.149314  0  1.036142  0
+H  H35  1  0.01836457  0.37869855  0.50713578  1  0  0.142165  0  0.972881  0  0  0.151373  0  1.035235  0  0  0.153999  0  1.034375  0  0.15552  0  0.117945  0.149328  0  1.036074  0
+H  H36  1  0.55252504  0.18661171  0.11291260  1  0  0.079034  0  0.917923  0  0  0.092519  0  0.985271  0  0  0.09287  0  0.984176  0  0.092737  0  0.120745  0.092247  0  0.986105  0
+H  H37  1  0.05252631  0.81338897  0.88708740  1  0  0.079027  0  0.917946  0  0  0.092486  0  0.985317  0  0  0.092836  0  0.984227  0  0.092738  0  0.120736  0.092217  0  0.986145  0
+H  H38  1  0.05252631  0.68661155  0.38708740  1  0  0.079021  0  0.917946  0  0  0.092505  0  0.985295  0  0  0.09285  0  0.984197  0  0.092721  0  0.12073  0.092235  0  0.986126  0
+H  H39  1  0.55252647  0.31338814  0.61291260  1  0  0.07902  0  0.917941  0  0  0.092509  0  0.985283  0  0  0.09285  0  0.984183  0  0.092724  0  0.120734  0.092237  0  0.986117  0
+H  H40  1  0.47161154  0.02236451  0.09457073  1  0  0.100902  0  0.945048  0  0  0.113799  0  1.008812  0  0  0.114313  0  1.009034  0  0.14735  0  0.12402  0.113401  0  1.008642  0
+H  H41  1  0.97161028  0.97763617  0.90542927  1  0  0.100937  0  0.945006  0  0  0.113817  0  1.008776  0  0  0.114331  0  1.008999  0  0.147344  0  0.124019  0.11342  0  1.008605  0
+H  H42  1  0.97161171  0.52236435  0.40542807  1  0  0.100949  0  0.945031  0  0  0.113854  0  1.00877  0  0  0.114363  0  1.008989  0  0.147358  0  0.124031  0.113456  0  1.008598  0
+H  H43  1  0.47161012  0.47763534  0.59457013  1  0  0.100962  0  0.945011  0  0  0.113842  0  1.008778  0  0  0.114347  0  1.008996  0  0.147341  0  0.124023  0.113445  0  1.008607  0
+H  H44  1  0.10202541  0.34085425  0.05364322  1  0  0.094295  0  0.936002  0  0  0.108037  0  0.997798  0  0  0.108766  0  0.997083  0  0.114419  0  0.123532  0.107156  0  0.998609  0
+H  H45  1  0.60202843  0.65914446  0.94635618  1  0  0.094293  0  0.936038  0  0  0.108037  0  0.997844  0  0  0.108768  0  0.997129  0  0.114454  0  0.123533  0.107159  0  0.998656  0
+H  H46  1  0.60202986  0.84085607  0.44635738  1  0  0.094279  0  0.936047  0  0  0.10802  0  0.997862  0  0  0.10875  0  0.997146  0  0.114445  0  0.123527  0.107142  0  0.998672  0
+H  H47  1  0.10202826  0.15914265  0.55364562  1  0  0.094289  0  0.936041  0  0  0.108064  0  0.997817  0  0  0.108795  0  0.997101  0  0.11448  0  0.123542  0.107182  0  0.998627  0
+H  H48  1  0.33929409  0.37282728  0.08886655  1  0  0.09163  0  0.961062  0  0  0.099939  0  1.031462  0  0  0.10158  0  1.029179  0  0.143332  0  0.118804  0.098127  0  1.034022  0
+H  H49  1  0.83929711  0.62717242  0.91113345  1  0  0.09163  0  0.961069  0  0  0.099934  0  1.031491  0  0  0.101577  0  1.029207  0  0.143217  0  0.118801  0.098125  0  1.034051  0
+H  H50  1  0.83929711  0.87282713  0.41113345  1  0  0.091627  0  0.961071  0  0  0.099936  0  1.03149  0  0  0.101577  0  1.029206  0  0.143216  0  0.118803  0.098126  0  1.03405  0
+H  H51  1  0.33929837  0.12717060  0.58886775  1  0  0.091617  0  0.961058  0  0  0.099922  0  1.031495  0  0  0.101565  0  1.029207  0  0.14314  0  0.118795  0.098109  0  1.034054  0
+H  H52  1  0.24539645  0.23365463  0.28843437  1  0  0.090793  0  0.935876  0  0  0.10314  0  1.004308  0  0  0.104198  0  1.002518  0  0.118067  0  0.120211  0.102055  0  1.006032  0
+H  H53  1  0.74539947  0.76634507  0.71156443  1  0  0.090848  0  0.935828  0  0  0.103132  0  1.004313  0  0  0.104189  0  1.002535  0  0.118031  0  0.120209  0.102053  0  1.006039  0
+H  H54  1  0.74539947  0.73365644  0.21156503  1  0  0.090809  0  0.935911  0  0  0.103152  0  1.004342  0  0  0.104213  0  1.002553  0  0.118057  0  0.120205  0.102068  0  1.006067  0
+H  H55  1  0.24540216  0.26634719  0.78843557  1  0  0.090777  0  0.935936  0  0  0.103138  0  1.004367  0  0  0.104198  0  1.002581  0  0.11805  0  0.120198  0.102052  0  1.00609  0
+H  H56  1  0.42480409  0.30662237  0.22655330  1  0  0.087314  0  0.909636  0  0  0.103655  0  0.968928  0  0  0.103668  0  0.968921  0  0.086754  0  0.124707  0.103257  0  0.969451  0
+H  H57  1  0.92480854  0.69337831  0.77344610  1  0  0.08732  0  0.909548  0  0  0.103664  0  0.968853  0  0  0.103682  0  0.968842  0  0.086723  0  0.124706  0.103267  0  0.969375  0
+H  H58  1  0.92480711  0.80662320  0.27344730  1  0  0.087299  0  0.909597  0  0  0.103647  0  0.968891  0  0  0.103664  0  0.968882  0  0.08672  0  0.124696  0.103249  0  0.969415  0
+H  H59  1  0.42480837  0.19337945  0.72655450  1  0  0.087298  0  0.909632  0  0  0.103644  0  0.968951  0  0  0.10366  0  0.968946  0  0.08673  0  0.124704  0.103247  0  0.969472  0
+H  H60  1  0.15812724  0.45735276  0.89809480  1  0  0.406683  0  0.909372  0  0  0.377828  0  0.971247  0  0  0.388156  0  0.956195  0  0.618137  0  0.276436  0.370563  0  0.981826  0
+H  H61  1  0.65812598  0.54264693  0.10190520  1  0  0.406691  0  0.909355  0  0  0.377834  0  0.971235  0  0  0.388163  0  0.956181  0  0.618133  0  0.276447  0.37057  0  0.981813  0
+H  H62  1  0.65812741  0.95735064  0.60190520  1  0  0.406687  0  0.909393  0  0  0.377824  0  0.971281  0  0  0.388154  0  0.956226  0  0.618138  0  0.27645  0.370559  0  0.981859  0
+H  H63  1  0.15812439  0.04264807  0.39809480  1  0  0.406701  0  0.909369  0  0  0.377813  0  0.971293  0  0  0.388141  0  0.95624  0  0.618066  0  0.276455  0.370547  0  0.981873  0
+H  H64  1  0.30634324  0.53384346  0.95187849  1  0  0.422399  0  0.879564  0  0  0.397097  0  0.934667  0  0  0.406818  0  0.920589  0  0.642909  0  0.282289  0.390186  0  0.944692  0
+H  H65  1  0.80634198  0.46615623  0.04812151  1  0  0.422392  0  0.879575  0  0  0.397086  0  0.934683  0  0  0.406808  0  0.920604  0  0.642908  0  0.282284  0.390176  0  0.944707  0
+H  H66  1  0.80634341  0.03384263  0.54812212  1  0  0.422394  0  0.879563  0  0  0.397095  0  0.934663  0  0  0.406816  0  0.920585  0  0.64292  0  0.282288  0.390185  0  0.944687  0
+H  H67  1  0.30634038  0.96615805  0.45187849  1  0  0.422406  0  0.879557  0  0  0.397103  0  0.93466  0  0  0.406823  0  0.920584  0  0.642904  0  0.282304  0.390193  0  0.944684  0
+C  C68  1  0.20851594  0.01053349  0.20851576  1  0  -0.315565  0  3.585411  0  0  -0.350769  0  3.82324  0  0  -0.354265  0  3.832375  0  -0.352548  0  -0.091353  -0.348182  0  3.817325  0
+C  C69  1  0.70851753  0.98946718  0.79148364  1  0  -0.315434  0  3.585298  0  0  -0.350663  0  3.823164  0  0  -0.354159  0  3.832299  0  -0.352546  0  -0.091339  -0.348091  0  3.817236  0
+C  C70  1  0.70851611  0.51053531  0.29148364  1  0  -0.315586  0  3.585485  0  0  -0.350772  0  3.823305  0  0  -0.354272  0  3.832447  0  -0.352544  0  -0.091299  -0.348179  0  3.817399  0
+C  C71  1  0.20851737  0.48946635  0.70851576  1  0  -0.315591  0  3.585455  0  0  -0.350783  0  3.823286  0  0  -0.354284  0  3.832427  0  -0.35255  0  -0.091317  -0.34819  0  3.817381  0
+C  C72  1  0.96714087  0.22762018  0.18147266  1  0  -0.298377  0  3.584078  0  0  -0.336587  0  3.828582  0  0  -0.339478  0  3.837483  0  -0.281856  0  -0.081651  -0.334612  0  3.823726  0
+C  C73  1  0.46714356  0.77237853  0.81852614  1  0  -0.298368  0  3.584074  0  0  -0.336513  0  3.828492  0  0  -0.339402  0  3.837387  0  -0.281968  0  -0.081619  -0.334526  0  3.823617  0
+C  C74  1  0.46714356  0.72762101  0.31852734  1  0  -0.298356  0  3.584067  0  0  -0.336537  0  3.828514  0  0  -0.339432  0  3.83742  0  -0.281899  0  -0.081656  -0.334558  0  3.82365  0
+C  C75  1  0.96714373  0.27237868  0.68147446  1  0  -0.298358  0  3.584059  0  0  -0.336516  0  3.828475  0  0  -0.339406  0  3.837374  0  -0.282012  0  -0.081621  -0.334538  0  3.823616  0
+C  C76  1  0.11861078  0.08174663  0.05168400  1  0  -0.304807  0  3.593238  0  0  -0.342163  0  3.836417  0  0  -0.345159  0  3.845827  0  -0.325584  0  -0.084671  -0.339823  0  3.830248  0
+C  C77  1  0.61860952  0.91825306  0.94831540  1  0  -0.304797  0  3.593291  0  0  -0.342191  0  3.836518  0  0  -0.345185  0  3.845923  0  -0.325241  0  -0.084669  -0.339853  0  3.830345  0
+C  C78  1  0.61861238  0.58174746  0.44831600  1  0  -0.304824  0  3.593185  0  0  -0.342205  0  3.836462  0  0  -0.345198  0  3.845868  0  -0.325245  0  -0.084696  -0.339871  0  3.830285  0
+C  C79  1  0.11860935  0.41825125  0.55168340  1  0  -0.304684  0  3.593133  0  0  -0.342139  0  3.836389  0  0  -0.345123  0  3.84578  0  -0.325102  0  -0.084674  -0.339798  0  3.830217  0
+C  C80  1  0.42893223  0.12042056  0.11476077  1  0  0.050003  0  3.609603  0  0  -0.026708  0  3.871618  0  0  -0.018235  0  3.882223  0  0.489571  0  0.014027  -0.032285  0  3.863914  0
+C  C81  1  0.92893239  0.87958012  0.88523863  1  0  0.049968  0  3.609625  0  0  -0.026692  0  3.87166  0  0  -0.018212  0  3.882246  0  0.489571  0  0.014035  -0.03227  0  3.863955  0
+C  C82  1  0.92893382  0.62042139  0.38523863  1  0  0.04993  0  3.609667  0  0  -0.02675  0  3.871681  0  0  -0.018245  0  3.882236  0  0.489555  0  0.014034  -0.032327  0  3.863976  0
+C  C83  1  0.42893365  0.37957929  0.61476077  1  0  0.049965  0  3.609667  0  0  -0.026713  0  3.871672  0  0  -0.018185  0  3.882195  0  0.489565  0  0.01405  -0.032292  0  3.863969  0
+C  C84  1  0.21852857  0.30454240  0.09150945  1  0  0.029728  0  3.616226  0  0  -0.044352  0  3.873499  0  0  -0.036265  0  3.883588  0  0.490518  0  0.00262  -0.04954  0  3.866479  0
+C  C85  1  0.71853159  0.69545729  0.90848995  1  0  0.029765  0  3.616198  0  0  -0.044305  0  3.873489  0  0  -0.036228  0  3.88359  0  0.490597  0  0.002629  -0.049509  0  3.866491  0
+C  C86  1  0.71853159  0.80454323  0.40848995  1  0  0.029778  0  3.616225  0  0  -0.044315  0  3.873561  0  0  -0.036232  0  3.883655  0  0.490599  0  0.002631  -0.049511  0  3.866551  0
+C  C87  1  0.21853142  0.19545646  0.59151125  1  0  0.029796  0  3.616204  0  0  -0.044316  0  3.873489  0  0  -0.036232  0  3.883586  0  0.490529  0  0.002634  -0.049499  0  3.866462  0
+C  C88  1  0.30080431  0.24094039  0.22701729  1  0  0.063653  0  3.594646  0  0  -0.010484  0  3.850234  0  0  -0.001777  0  3.860794  0  0.53237  0  0.01699  -0.016074  0  3.842955  0
+C  C89  1  0.80080733  0.75905930  0.77298211  1  0  0.063565  0  3.594563  0  0  -0.010523  0  3.850139  0  0  -0.00183  0  3.860714  0  0.53222  0  0.016964  -0.016123  0  3.842872  0
+C  C90  1  0.80080733  0.74094122  0.27298271  1  0  0.063612  0  3.594596  0  0  -0.010523  0  3.850174  0  0  -0.00183  0  3.860754  0  0.532387  0  0.016988  -0.016111  0  3.842894  0
+C  C91  1  0.30080859  0.25905946  0.72701789  1  0  0.063656  0  3.594618  0  0  -0.010533  0  3.85026  0  0  -0.001847  0  3.860856  0  0.532186  0  0.016963  -0.016126  0  3.842991  0
+S  S92  1  0.84615259  0.18883911  0.40413453  1  0  1.519804  0  5.886318  0  0  1.402963  0  6.409117  0  0  1.457322  0  6.377712  0  3.756261  0  0.533963  1.365151  0  6.42885  0
+S  S93  1  0.34615385  0.81116058  0.59586547  1  0  1.519795  0  5.886275  0  0  1.402952  0  6.409067  0  0  1.457313  0  6.377662  0  3.756333  0  0.533968  1.365139  0  6.428793  0
+S  S94  1  0.34615385  0.68883700  0.09586547  1  0  1.519776  0  5.886306  0  0  1.402945  0  6.409095  0  0  1.457304  0  6.37769  0  3.756268  0  0.53401  1.365133  0  6.42883  0
+S  S95  1  0.84615545  0.31116172  0.90413453  1  0  1.519828  0  5.886211  0  0  1.402986  0  6.409005  0  0  1.457346  0  6.377599  0  3.756267  0  0.533994  1.365174  0  6.428733  0
+N  N96  1  0.36334467  0.11032252  0.19891535  1  0  -0.201371  0  3.253685  0  0  -0.102889  0  3.494976  0  0  -0.122324  0  3.516081  0  -0.964553  0  -0.338651  -0.08936  0  3.480185  0
+N  N97  1  0.86334626  0.88967816  0.80108405  1  0  -0.201426  0  3.253713  0  0  -0.102927  0  3.494975  0  0  -0.122358  0  3.516082  0  -0.964367  0  -0.338669  -0.089399  0  3.480187  0
+N  N98  1  0.86334626  0.61032236  0.30108465  1  0  -0.201308  0  3.253732  0  0  -0.102842  0  3.49502  0  0  -0.12228  0  3.516124  0  -0.964577  0  -0.338674  -0.089314  0  3.480227  0
+N  N99  1  0.36334752  0.38967831  0.69891535  1  0  -0.20137  0  3.253683  0  0  -0.102875  0  3.494972  0  0  -0.12232  0  3.516072  0  -0.964341  0  -0.338679  -0.089346  0  3.480176  0
+N  N100  1  0.28159297  0.17499203  0.06043266  1  0  -0.209304  0  3.273392  0  0  -0.108384  0  3.518102  0  0  -0.128609  0  3.539596  0  -0.956282  0  -0.339595  -0.093982  0  3.502292  0
+N  N101  1  0.78159457  0.82500766  0.93956674  1  0  -0.209295  0  3.273358  0  0  -0.108445  0  3.518151  0  0  -0.128669  0  3.539647  0  -0.956251  0  -0.339582  -0.094037  0  3.502343  0
+N  N102  1  0.78159600  0.67499286  0.43956674  1  0  -0.209285  0  3.273402  0  0  -0.108419  0  3.518154  0  0  -0.128651  0  3.539643  0  -0.956285  0  -0.339566  -0.094011  0  3.502345  0
+N  N103  1  0.28159440  0.32500585  0.56043326  1  0  -0.20932  0  3.273409  0  0  -0.108413  0  3.51816  0  0  -0.128654  0  3.539646  0  -0.956248  0  -0.339575  -0.09401  0  3.502348  0
+N  N104  1  0.15138314  0.30029696  0.17563041  1  0  -0.197737  0  3.256788  0  0  -0.096384  0  3.494841  0  0  -0.116129  0  3.51636  0  -0.948106  0  -0.338725  -0.083287  0  3.479813  0
+N  N105  1  0.65138759  0.69970273  0.82436899  1  0  -0.197746  0  3.256792  0  0  -0.096395  0  3.494833  0  0  -0.116136  0  3.516358  0  -0.948101  0  -0.338725  -0.083296  0  3.47981  0
+N  N106  1  0.65138616  0.80029877  0.32436959  1  0  -0.197741  0  3.256748  0  0  -0.096385  0  3.494805  0  0  -0.116128  0  3.516329  0  -0.948065  0  -0.338734  -0.083284  0  3.479781  0
+N  N107  1  0.15138742  0.19970190  0.67563221  1  0  -0.197795  0  3.256797  0  0  -0.09642  0  3.494872  0  0  -0.116164  0  3.516398  0  -0.947999  0  -0.338741  -0.083324  0  3.479846  0
+O  O108  1  0.82875615  0.97114956  0.14974639  1  0  -0.731605  0  1.958923  0  0  -0.654858  0  2.233915  0  0  -0.680086  0  2.217658  0  -1.41356  0  -0.34892  -0.63733  0  2.245379  0
+O  O109  1  0.32875741  0.02884817  0.85025301  1  0  -0.731566  0  1.958873  0  0  -0.654804  0  2.233852  0  0  -0.68003  0  2.217591  0  -1.413541  0  -0.348907  -0.637279  0  2.245315  0
+O  O110  1  0.32875599  0.47115070  0.35025301  1  0  -0.731579  0  1.958812  0  0  -0.654818  0  2.233809  0  0  -0.680044  0  2.217549  0  -1.41351  0  -0.348913  -0.637292  0  2.245273  0
+O  O111  1  0.82875758  0.52884801  0.64974699  1  0  -0.731564  0  1.958849  0  0  -0.654803  0  2.233829  0  0  -0.68003  0  2.21757  0  -1.413523  0  -0.348893  -0.637277  0  2.245293  0
+O  O112  1  0.29791561  0.46642557  0.90875826  1  0  -0.856207  0  1.857847  0  0  -0.79609  0  2.06016  0  0  -0.818304  0  2.025507  0  -1.252982  0  -0.601703  -0.779736  0  2.084283  0
+O  O113  1  0.79791578  0.53357413  0.09124174  1  0  -0.856208  0  1.857826  0  0  -0.796097  0  2.060148  0  0  -0.818313  0  2.02549  0  -1.25298  0  -0.60171  -0.779745  0  2.084269  0
+O  O114  1  0.79791578  0.96642345  0.59124174  1  0  -0.856204  0  1.857856  0  0  -0.796078  0  2.060149  0  0  -0.818293  0  2.025489  0  -1.252986  0  -0.601705  -0.779724  0  2.084271  0
+O  O115  1  0.29791276  0.03357526  0.40875826  1  0  -0.856246  0  1.857842  0  0  -0.796102  0  2.060193  0  0  -0.81832  0  2.025548  0  -1.252958  0  -0.601742  -0.779747  0  2.084318  0
+O  O116  1  0.66310516  0.21487796  0.35764269  1  0  -0.772701  0  2.090816  0  0  -0.688459  0  2.384541  0  0  -0.716681  0  2.364818  0  -1.297644  0  -0.383831  -0.6678  0  2.396948  0
+O  O117  1  0.16310642  0.78512174  0.64235911  1  0  -0.772678  0  2.090683  0  0  -0.688409  0  2.384387  0  0  -0.716626  0  2.364649  0  -1.297722  0  -0.383816  -0.667778  0  2.396861  0
+O  O118  1  0.16310928  0.71487584  0.14235851  1  0  -0.772636  0  2.090774  0  0  -0.688407  0  2.384508  0  0  -0.716624  0  2.364772  0  -1.297695  0  -0.383812  -0.667753  0  2.39692  0
+O  O119  1  0.66311087  0.28512189  0.85764089  1  0  -0.772638  0  2.090677  0  0  -0.688393  0  2.384406  0  0  -0.71661  0  2.364669  0  -1.297694  0  -0.38378  -0.667753  0  2.396859  0
+O  O120  1  0.92865537  0.06325109  0.37209374  1  0  -0.754289  0  1.987649  0  0  -0.685313  0  2.233432  0  0  -0.708703  0  2.216504  0  -1.352324  0  -0.366872  -0.668289  0  2.244663  0
+O  O121  1  0.42865664  0.93674860  0.62790687  1  0  -0.754281  0  1.987609  0  0  -0.685322  0  2.233407  0  0  -0.70871  0  2.216469  0  -1.352383  0  -0.366893  -0.668297  0  2.244638  0
+O  O122  1  0.42865949  0.56324897  0.12790506  1  0  -0.754269  0  1.987632  0  0  -0.685295  0  2.233377  0  0  -0.708699  0  2.216481  0  -1.35243  0  -0.366907  -0.668274  0  2.24461  0
+O  O123  1  0.92865823  0.43675170  0.87209494  1  0  -0.754321  0  1.987639  0  0  -0.685344  0  2.233403  0  0  -0.708739  0  2.216483  0  -1.352425  0  -0.366908  -0.668322  0  2.244636  0
+O  O124  1  0.80024330  0.17654021  0.49115410  1  0  -0.751792  0  1.943695  0  0  -0.696008  0  2.194936  0  0  -0.717568  0  2.176447  0  -1.358199  0  -0.371325  -0.680578  0  2.207336  0
+O  O125  1  0.30024171  0.82346047  0.50884650  1  0  -0.751778  0  1.943702  0  0  -0.69599  0  2.194942  0  0  -0.71755  0  2.176454  0  -1.35818  0  -0.371313  -0.680556  0  2.207342  0
+O  O126  1  0.30024171  0.67654104  0.00884590  1  0  -0.751803  0  1.943705  0  0  -0.696019  0  2.194934  0  0  -0.717576  0  2.176444  0  -1.358193  0  -0.371339  -0.680588  0  2.207335  0
+O  O127  1  0.80024044  0.32345865  0.99115350  1  0  -0.751777  0  1.943672  0  0  -0.695986  0  2.194912  0  0  -0.717543  0  2.176416  0  -1.358185  0  -0.371341  -0.680555  0  2.207311  0
+O  O128  1  0.98109743  0.29851386  0.38969669  1  0  -0.721809  0  1.94543  0  0  -0.664408  0  2.206061  0  0  -0.686485  0  2.189274  0  -1.342901  0  -0.359751  -0.648298  0  2.217089  0
+O  O129  1  0.48109869  0.70148584  0.61030211  1  0  -0.721827  0  1.94546  0  0  -0.664419  0  2.206076  0  0  -0.686497  0  2.18929  0  -1.342867  0  -0.359772  -0.648308  0  2.217108  0
+O  O130  1  0.48110012  0.79851370  0.11030211  1  0  -0.721824  0  1.945401  0  0  -0.664429  0  2.206034  0  0  -0.686506  0  2.18925  0  -1.342787  0  -0.359783  -0.648316  0  2.217061  0
+O  O131  1  0.98110314  0.20148796  0.88969789  1  0  -0.721836  0  1.945441  0  0  -0.664441  0  2.206094  0  0  -0.68652  0  2.189308  0  -1.342809  0  -0.359764  -0.648326  0  2.217119  0

qmof_database/relaxed_structures/qmof-225a152.cif

@@ -0,0 +1,136 @@
+# generated using pymatgen
+data_CuH28C44(N3O7)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.87780075
+_cell_length_b   10.10583481
+_cell_length_c   15.37018792
+_cell_angle_alpha   105.02063898
+_cell_angle_beta   83.41267810
+_cell_angle_gamma   111.08667774
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH28C44(N3O7)2
+_chemical_formula_sum   'Cu1 H28 C44 N6 O14'
+_cell_volume   1242.32212384
+_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  0.49999286  0.50000634  0.00000202  1  0.756134  0.688226  1.823835  0.489  0.700434  0.749781  2.202152  0.583  0.77913  0.818033  2.149108  0.663  0.781875  0.654779  0.704202  2.238354  0.534
+H  H1  1  0.30466775  0.56798809  0.16067770  1  0.099393  0.001201  0.988766  0.002  0.099813  0.000918  1.064194  0.002  0.102334  0.000621  1.061227  0.001  0.118007  0.098141  0.001147  1.065951  0.002
+H  H2  1  0.69532190  0.43201080  0.83933371  1  0.099359  0.001202  0.988585  0.002  0.099789  0.000918  1.06401  0.002  0.102306  0.000621  1.061058  0.001  0.117993  0.098113  0.001147  1.065773  0.002
+H  H3  1  0.20401666  0.47172300  0.29896550  1  0.128665  0.000502  0.943167  0.0  0.134888  0.000506  1.004423  0.001  0.139075  0.000365  1.001375  0.0  0.116469  0.13172  0.00061  1.006865  0.001
+H  H4  1  0.79595640  0.52826007  0.70103288  1  0.128688  0.000505  0.94305  0.0  0.134871  0.000506  1.004355  0.001  0.139059  0.000366  1.001308  0.0  0.116448  0.1317  0.00061  1.006796  0.001
+H  H5  1  0.33507890  0.09263488  0.16518000  1  0.131513  0.00056  0.982964  0.001  0.127001  0.00051  1.063262  0.001  0.132104  0.000365  1.058509  0.0  0.111234  0.123295  0.00062  1.06658  0.001
+H  H6  1  0.66494021  0.90737151  0.83481275  1  0.131513  0.000557  0.982913  0.001  0.126998  0.00051  1.063221  0.001  0.132102  0.000365  1.058466  0.0  0.111211  0.123293  0.00062  1.066544  0.001
+H  H7  1  0.42399405  0.20174561  0.03236961  1  0.099201  0.001189  0.970609  0.002  0.098155  0.000875  1.04488  0.002  0.100768  0.000597  1.04179  0.001  0.120487  0.095832  0.001071  1.047559  0.002
+H  H8  1  0.57602977  0.79828361  0.96763306  1  0.099305  0.001187  0.970521  0.002  0.09823  0.000874  1.044843  0.002  0.100845  0.000597  1.041753  0.001  0.120507  0.095921  0.00107  1.047508  0.002
+H  H9  1  0.47397878  0.24951677  0.47086495  1  0.122325  -1.3e-05  0.921843  0.0  0.136496  -1e-06  0.973402  0.0  0.139534  -1e-06  0.972249  0.0  0.114243  0.134324  -2e-06  0.974308  0.0
+H  H10  1  0.52601846  0.75047363  0.52912143  1  0.122374  -1.3e-05  0.921796  0.0  0.136512  -1e-06  0.973364  0.0  0.139549  -1e-06  0.972211  0.0  0.114221  0.134338  -2e-06  0.97427  0.0
+H  H11  1  0.58920663  0.25888323  0.61461526  1  0.097034  8e-06  0.946591  0.0  0.109229  7e-06  1.004771  0.0  0.112099  7e-06  1.003598  0.0  0.101258  0.107162  7e-06  1.005683  0.0
+H  H12  1  0.41082188  0.74111810  0.38536794  1  0.097079  5e-06  0.9466  0.0  0.109301  7e-06  1.004746  0.0  0.112153  7e-06  1.003596  0.0  0.10128  0.107234  6e-06  1.005655  0.0
+H  H13  1  0.58323625  0.14613156  0.73929227  1  0.094237  -0.0  0.96157  0.0  0.102007  1e-05  1.026773  0.0  0.103693  1.1e-05  1.027115  0.0  0.100167  0.100643  1e-05  1.026766  0.0
+H  H14  1  0.41680792  0.85388545  0.26069093  1  0.094329  -1e-06  0.961325  0.0  0.102063  1e-05  1.026599  0.0  0.10375  1.1e-05  1.026941  0.0  0.100111  0.100709  1e-05  1.026573  0.0
+H  H15  1  0.36393012  0.91591794  0.75393587  1  0.100701  1.3e-05  0.94368  0.0  0.111973  6e-06  1.00068  0.0  0.114872  6e-06  0.999259  0.0  0.102577  0.109873  5e-06  1.001736  0.0
+H  H16  1  0.63611837  0.08411014  0.24606455  1  0.100684  1.3e-05  0.943808  0.0  0.112001  6e-06  1.000752  0.0  0.114901  6e-06  0.999328  0.0  0.102648  0.1099  5e-06  1.001801  0.0
+H  H17  1  0.15140659  0.79023234  0.63723843  1  0.100422  -5e-06  0.946371  0.0  0.112344  -1e-06  1.001712  0.0  0.115133  -1e-06  1.000956  0.0  0.101698  0.110389  -0.0  1.002274  0.0
+H  H18  1  0.84863149  0.20977498  0.36277018  1  0.10059  -5e-06  0.946553  0.0  0.112471  -0.0  1.001905  0.0  0.115259  -1e-06  1.001154  0.0  0.101745  0.110528  -0.0  1.002452  0.0
+H  H19  1  0.03896313  0.77896121  0.49352458  1  0.135863  -8e-06  0.938406  0.0  0.147452  -4e-06  0.99467  0.0  0.151101  -3e-06  0.991923  0.0  0.113767  0.144824  -4e-06  0.996772  0.0
+H  H20  1  0.96105609  0.22103038  0.50649260  1  0.135956  -5e-06  0.938434  0.0  0.147554  -3e-06  0.994661  0.0  0.151198  -2e-06  0.991923  0.0  0.113805  0.144926  -4e-06  0.996761  0.0
+H  H21  1  0.79088399  0.43181520  0.02489355  1  0.101265  0.001173  0.971669  0.002  0.10368  0.000898  1.039201  0.002  0.10629  0.000625  1.036722  0.001  0.119681  0.101626  0.001127  1.041146  0.002
+H  H22  1  0.20907752  0.56816740  0.97510577  1  0.101209  0.001171  0.971822  0.002  0.103657  0.000898  1.03931  0.002  0.106266  0.000624  1.036833  0.001  0.119693  0.101607  0.001126  1.041253  0.002
+H  H23  1  0.00652487  0.52434548  0.14181723  1  0.116318  0.000485  0.939869  0.0  0.12425  0.000537  1.000963  0.001  0.127023  0.000391  1.000268  0.0  0.116928  0.12225  0.000657  1.001561  0.001
+H  H24  1  0.99344616  0.47562127  0.85816760  1  0.116178  0.000486  0.940022  0.0  0.124184  0.000536  1.00104  0.001  0.126959  0.000391  1.000339  0.0  0.116857  0.122185  0.000657  1.001637  0.001
+H  H25  1  0.80492997  0.85882562  0.27127572  1  0.115383  0.00048  0.984798  0.0  0.118079  0.000469  1.054367  0.001  0.120447  0.000339  1.055292  0.0  0.110695  0.116361  0.00058  1.053885  0.001
+H  H26  1  0.19509244  0.14118303  0.72871467  1  0.115433  0.000486  0.9848  0.001  0.118143  0.000468  1.05433  0.001  0.120515  0.00034  1.055248  0.0  0.11073  0.116422  0.00058  1.053854  0.001
+H  H27  1  0.60253751  0.75601210  0.14862022  1  0.08843  0.001199  0.987282  0.002  0.086152  0.000879  1.067577  0.002  0.088342  0.000591  1.065141  0.001  0.117091  0.084307  0.001117  1.069587  0.002
+H  H28  1  0.39746676  0.24400021  0.85138304  1  0.088441  0.001201  0.987221  0.002  0.086207  0.000878  1.067467  0.002  0.088398  0.000591  1.06503  0.001  0.117087  0.084357  0.001117  1.069487  0.002
+C  C29  1  0.30849337  0.46353279  0.16549144  1  0.107506  -0.013464  3.673527  -0.009  0.079419  -0.002442  3.933779  -0.001  0.08688  -0.004475  3.951879  -0.003  0.040471  0.074721  -0.000805  3.921533  0.0
+C  C30  1  0.69149903  0.53647051  0.83451926  1  0.107531  -0.013459  3.673414  -0.009  0.079427  -0.002443  3.933624  -0.001  0.086887  -0.004476  3.95172  -0.003  0.040504  0.074736  -0.000805  3.92138  0.0
+C  C31  1  0.25391520  0.40969866  0.24196154  1  -0.108311  0.012748  3.697411  0.013  -0.129967  0.004446  3.940647  0.005  -0.135133  0.004135  3.960995  0.005  -0.070514  -0.1266  0.004712  3.927177  0.006
+C  C32  1  0.74606878  0.59029457  0.75804199  1  -0.108201  0.012736  3.697073  0.013  -0.129793  0.004446  3.940315  0.005  -0.13496  0.004136  3.960659  0.005  -0.070396  -0.126424  0.004712  3.926847  0.006
+C  C33  1  0.26940853  0.27808397  0.24499260  1  -0.019151  -0.01465  3.760334  -0.01  -0.003433  -0.004674  3.99188  -0.003  -0.006583  -0.005491  4.013188  -0.003  0.004439  -0.001496  -0.003949  3.977657  -0.002
+C  C34  1  0.73059082  0.72191307  0.75500648  1  -0.019231  -0.014652  3.760472  -0.01  -0.003523  -0.004673  3.992121  -0.003  -0.006672  -0.00549  4.01343  -0.003  0.00434  -0.001583  -0.003949  3.977912  -0.002
+C  C35  1  0.32761117  0.19913478  0.16849548  1  -0.09255  0.013218  3.647363  0.014  -0.114643  0.004668  3.892363  0.006  -0.118889  0.004309  3.910431  0.005  -0.065496  -0.111551  0.004969  3.879915  0.006
+C  C36  1  0.67239775  0.80086695  0.83150338  1  -0.092661  0.013227  3.647371  0.014  -0.114736  0.004666  3.892433  0.006  -0.118986  0.004309  3.910503  0.005  -0.065526  -0.111642  0.004968  3.879997  0.006
+C  C37  1  0.37736131  0.25900763  0.09352010  1  0.133072  -0.013879  3.628589  -0.009  0.108053  -0.002459  3.881143  -0.001  0.115236  -0.004535  3.899921  -0.003  0.054324  0.103451  -0.000827  3.869078  0.0
+C  C38  1  0.62264870  0.74100492  0.90648302  1  0.133019  -0.013876  3.628632  -0.009  0.107981  -0.002458  3.881227  -0.001  0.115162  -0.004537  3.900005  -0.003  0.054307  0.103377  -0.000827  3.869163  0.0
+C  C39  1  0.22950954  0.23251655  0.33211183  1  0.593466  0.000483  3.771158  0.001  0.545527  1.2e-05  4.066348  0.0  0.57856  -3.5e-05  4.05567  0.0  0.247635  0.522802  9e-05  4.073469  0.0
+C  C40  1  0.77047123  0.76747008  0.66788947  1  0.593639  0.000488  3.771094  0.001  0.545563  1.3e-05  4.066445  0.0  0.578594  -3.6e-05  4.055769  0.0  0.247657  0.522834  9e-05  4.073575  0.0
+C  C41  1  0.26796769  0.07379838  0.41080851  1  0.18347  -4.6e-05  3.792084  0.0  0.165867  -2.4e-05  4.067289  0.0  0.173053  -1.2e-05  4.083838  0.0  0.075349  0.160839  -2e-05  4.056177  0.0
+C  C42  1  0.73201433  0.92618940  0.58919554  1  0.183523  -4.5e-05  3.792248  0.0  0.165733  -2.5e-05  4.067649  0.0  0.172912  -1.4e-05  4.084193  0.0  0.075406  0.160694  -2e-05  4.056543  0.0
+C  C43  1  0.37840040  0.14831198  0.47765677  1  -0.190006  0.000228  3.726073  0.0  -0.220574  1.2e-05  3.983087  0.0  -0.224011  -2e-06  4.00192  0.0  -0.088772  -0.218132  1e-05  3.970335  0.0
+C  C44  1  0.62159248  0.85168797  0.52233840  1  -0.190115  0.000228  3.726012  0.0  -0.220553  1.2e-05  3.983011  0.0  -0.223987  1e-06  4.001843  0.0  -0.088738  -0.218109  1e-05  3.970254  0.0
+C  C45  1  0.37347691  0.08937417  0.55255121  1  0.073465  -3.4e-05  3.778306  0.0  0.085176  1e-05  4.017038  0.0  0.085047  1e-05  4.041873  0.0  -0.005724  0.085207  1.6e-05  4.000204  0.0
+C  C46  1  0.62652208  0.91063466  0.44744776  1  0.073613  -3.8e-05  3.778218  0.0  0.085319  1e-05  4.016924  0.0  0.085189  8e-06  4.041754  0.0  -0.005685  0.085349  1.6e-05  4.000089  0.0
+C  C47  1  0.49196611  0.15768885  0.61995442  1  -0.12124  0.000171  3.740417  0.0  -0.140081  9e-06  3.993648  0.0  -0.142955  3e-06  4.015449  0.0  -0.089806  -0.137926  7e-06  3.978621  0.0
+C  C48  1  0.50805664  0.84232734  0.38003648  1  -0.121295  0.000175  3.740596  0.0  -0.140171  8e-06  3.993842  0.0  -0.143031  6e-06  4.015658  0.0  -0.089818  -0.138019  7e-06  3.978806  0.0
+C  C49  1  0.48844813  0.09430135  0.68980955  1  -0.065504  0.000122  3.77589  0.0  -0.084225  1.5e-05  4.040137  0.0  -0.086214  1.4e-05  4.063085  0.0  -0.095775  -0.082774  2.7e-05  4.024604  0.0
+C  C50  1  0.51158869  0.90571861  0.31017824  1  -0.065867  0.000124  3.77568  0.0  -0.084565  1.6e-05  4.039978  0.0  -0.086532  1.2e-05  4.062862  0.0  -0.095846  -0.083137  2.7e-05  4.024473  0.0
+C  C51  1  0.36452186  0.96190693  0.69705111  1  -0.068429  -6.4e-05  3.773195  0.0  -0.086956  1.2e-05  4.031691  0.0  -0.088481  9e-06  4.052839  0.0  -0.093706  -0.085889  1.1e-05  4.017353  0.0
+C  C52  1  0.63552192  0.03811664  0.30294680  1  -0.06823  -6.9e-05  3.773026  0.0  -0.086793  1.3e-05  4.031455  0.0  -0.088316  8e-06  4.052606  0.0  -0.093702  -0.085726  1.1e-05  4.017109  0.0
+C  C53  1  0.24712845  0.89277981  0.63273852  1  -0.128966  8.7e-05  3.735377  0.0  -0.144416  2.9e-05  3.984218  0.0  -0.147493  1.9e-05  4.00554  0.0  -0.093016  -0.142272  3.9e-05  3.969687  0.0
+C  C54  1  0.75290370  0.10723583  0.36726830  1  -0.129189  8.9e-05  3.73544  0.0  -0.144595  2.8e-05  3.984281  0.0  -0.147674  2e-05  4.005604  0.0  -0.093036  -0.142462  3.9e-05  3.969749  0.0
+C  C55  1  0.24941977  0.95316753  0.55846366  1  0.078358  -2.3e-05  3.761058  0.0  0.087989  7e-06  4.005116  0.0  0.088111  1e-06  4.029236  0.0  -0.006699  0.08792  1.3e-05  3.988807  0.0
+C  C56  1  0.75059176  0.04684404  0.44154317  1  0.078515  -2.3e-05  3.760935  0.0  0.088138  8e-06  4.004991  0.0  0.088261  2e-06  4.029109  0.0  -0.006743  0.088066  1.3e-05  3.988689  0.0
+C  C57  1  0.13541684  0.88074412  0.48897127  1  -0.188008  0.000134  3.702105  0.0  -0.223408  3e-06  3.965433  0.0  -0.226311  -3e-06  3.983024  0.0  -0.088824  -0.221311  1.9e-05  3.953532  0.0
+C  C58  1  0.86458255  0.11925302  0.51103825  1  -0.188395  0.00013  3.702117  0.0  -0.223799  3e-06  3.965484  0.0  -0.226708  -6e-06  3.983075  0.0  -0.088968  -0.221704  1.9e-05  3.95358  0.0
+C  C59  1  0.14655061  0.93962510  0.41639503  1  0.184946  1.5e-05  3.783741  0.0  0.169238  -2.1e-05  4.059031  0.0  0.175929  -1.8e-05  4.075807  0.0  0.075627  0.164519  -2.2e-05  4.047787  0.0
+C  C60  1  0.85342212  0.06036663  0.58361383  1  0.18512  1.8e-05  3.783684  0.0  0.169445  -2.1e-05  4.059002  0.0  0.176153  -1.6e-05  4.075766  0.0  0.075704  0.164742  -2.2e-05  4.047742  0.0
+C  C61  1  0.04160838  0.74770831  0.28796142  1  0.603455  0.000451  3.75359  0.001  0.553286  3e-06  4.050336  0.0  0.586851  -2.9e-05  4.038916  0.0  0.25418  0.530162  3.9e-05  4.058147  0.0
+C  C62  1  0.95837623  0.25229354  0.71204343  1  0.603408  0.000456  3.75398  0.001  0.553251  3e-06  4.050707  0.0  0.586862  -3e-05  4.039223  0.0  0.254166  0.53014  3.9e-05  4.058505  0.0
+C  C63  1  0.80014570  0.52562862  0.08125897  1  0.11385  -0.013458  3.654906  -0.009  0.08878  -0.002431  3.906928  -0.001  0.095083  -0.004399  3.926708  -0.003  0.046932  0.084685  -0.000958  3.894029  0.0
+C  C64  1  0.19983044  0.47436638  0.91873921  1  0.113827  -0.01345  3.655027  -0.009  0.088725  -0.00243  3.907128  -0.001  0.095029  -0.0044  3.926913  -0.003  0.046924  0.084621  -0.000958  3.89425  0.0
+C  C65  1  0.91708711  0.57655124  0.14622109  1  -0.090488  0.01287  3.684883  0.013  -0.113514  0.004511  3.930935  0.005  -0.117955  0.004299  3.950775  0.005  -0.063402  -0.110695  0.004682  3.917711  0.005
+C  C66  1  0.08289903  0.42343877  0.85377275  1  -0.090389  0.01287  3.685061  0.013  -0.113483  0.00451  3.931111  0.005  -0.117924  0.004299  3.950953  0.005  -0.063436  -0.110658  0.004682  3.917888  0.005
+C  C67  1  0.91901246  0.69636105  0.21695569  1  -0.002308  -0.01516  3.747514  -0.01  0.010143  -0.005006  3.984371  -0.003  0.007947  -0.005818  4.00268  -0.004  0.010879  0.011587  -0.004384  3.972259  -0.003
+C  C68  1  0.08098984  0.30364039  0.78304073  1  -0.002277  -0.015166  3.747476  -0.01  0.010166  -0.005004  3.984363  -0.003  0.007959  -0.005817  4.002666  -0.004  0.010897  0.011607  -0.004382  3.972256  -0.003
+C  C69  1  0.80617368  0.76387840  0.21854544  1  -0.095885  0.012755  3.671377  0.013  -0.117722  0.004445  3.912667  0.005  -0.121757  0.004199  3.932621  0.005  -0.067259  -0.115142  0.004616  3.899329  0.005
+C  C70  1  0.19383307  0.23612535  0.78144859  1  -0.095988  0.012742  3.671409  0.013  -0.117866  0.004443  3.91274  0.005  -0.1219  0.004201  3.93269  0.005  -0.067307  -0.115282  0.004616  3.89941  0.005
+C  C71  1  0.69316977  0.70757690  0.15089803  1  0.123094  -0.014884  3.660623  -0.01  0.097905  -0.003296  3.913439  -0.002  0.105026  -0.005311  3.932225  -0.003  0.050253  0.093367  -0.001794  3.901123  -0.001
+C  C72  1  0.30682932  0.29242549  0.84909994  1  0.122948  -0.014886  3.660611  -0.01  0.097791  -0.003293  3.91337  -0.002  0.10491  -0.00531  3.932154  -0.003  0.050222  0.093256  -0.001792  3.901054  -0.001
+N  N73  1  0.37308369  0.39109346  0.09372238  1  -0.277071  0.094873  3.316216  0.119  -0.230145  0.063081  3.607567  0.085  -0.259029  0.052296  3.631834  0.075  -0.337071  -0.212802  0.069145  3.592807  0.089
+N  N74  1  0.62690584  0.60891078  0.90628660  1  -0.27711  0.094856  3.316539  0.119  -0.230123  0.063074  3.60784  0.085  -0.259003  0.052293  3.632104  0.075  -0.337046  -0.212785  0.069131  3.593094  0.089
+N  N75  1  0.68892198  0.58947807  0.08462983  1  -0.271745  0.091797  3.315758  0.116  -0.222939  0.061472  3.603191  0.083  -0.251382  0.051465  3.627442  0.074  -0.334644  -0.205799  0.067265  3.588217  0.087
+N  N76  1  0.31105614  0.41052026  0.91537142  1  -0.271496  0.091795  3.315591  0.116  -0.222745  0.061468  3.603073  0.083  -0.25119  0.051462  3.627329  0.074  -0.33454  -0.205601  0.067259  3.588092  0.087
+N  N77  1  0.36957786  0.83264666  0.09305753  1  0.722569  -0.000286  4.116302  0.0  0.744947  -0.000227  4.426803  0.0  0.773665  -0.000173  4.430574  0.0  0.092082  0.725817  -0.000229  4.423347  0.0
+N  N78  1  0.63040583  0.16733792  0.90694141  1  0.722705  -0.000288  4.116491  0.0  0.745077  -0.000227  4.426985  0.0  0.773797  -0.000173  4.43075  0.0  0.091991  0.725945  -0.000229  4.423531  0.0
+O  O79  1  0.16367842  0.29067223  0.39675301  1  -0.493538  -0.002203  1.933853  -0.002  -0.460364  -0.000696  2.137802  -0.001  -0.478275  -0.000847  2.129704  -0.001  -0.262631  -0.44817  -0.000532  2.143395  0.0
+O  O80  1  0.83631941  0.70930868  0.60324948  1  -0.493635  -0.00221  1.933711  -0.002  -0.460388  -0.0007  2.137701  -0.001  -0.478304  -0.000845  2.129607  -0.001  -0.262615  -0.448188  -0.000533  2.143291  0.0
+O  O81  1  0.28281225  0.12089286  0.33123584  1  -0.307513  -0.000264  2.334989  0.0  -0.239985  -0.000131  2.564091  0.0  -0.260742  -0.000144  2.562875  0.0  -0.1309  -0.22545  -0.000126  2.56448  0.0
+O  O82  1  0.71717071  0.87908955  0.66876278  1  -0.307491  -0.000264  2.335021  0.0  -0.239878  -0.00013  2.564243  0.0  -0.260619  -0.000147  2.56301  0.0  -0.130906  -0.225343  -0.000125  2.564637  0.0
+O  O83  1  0.13382451  0.68566255  0.29349333  1  -0.493129  -0.002233  1.96196  -0.002  -0.453449  -0.000756  2.178047  -0.001  -0.473237  -0.000882  2.171457  -0.001  -0.252351  -0.439896  -0.000627  2.182493  -0.001
+O  O84  1  0.86617733  0.31434967  0.70651129  1  -0.493047  -0.002231  1.962167  -0.002  -0.453355  -0.000755  2.178228  -0.001  -0.473154  -0.000885  2.171613  -0.001  -0.252313  -0.439807  -0.000626  2.182668  -0.001
+O  O85  1  0.03557864  0.87340065  0.34684973  1  -0.310451  -0.000227  2.332407  0.0  -0.243639  -9.2e-05  2.561317  0.0  -0.263977  -0.000128  2.56035  0.0  -0.132031  -0.229373  -8.1e-05  2.561712  0.0
+O  O86  1  0.96438636  0.12658973  0.65316372  1  -0.310471  -0.000232  2.332466  0.0  -0.243655  -9.3e-05  2.561358  0.0  -0.264017  -0.000126  2.560377  0.0  -0.132005  -0.229394  -8.1e-05  2.561744  0.0
+O  O87  1  0.37593580  0.70224057  0.07370109  1  -0.569418  -0.001006  1.827899  0.0  -0.555486  -0.001382  2.080795  0.0  -0.572927  -0.001559  2.067832  0.0  -0.228254  -0.543729  -0.001043  2.08959  0.0
+O  O88  1  0.62404679  0.29774829  0.92630115  1  -0.569463  -0.000998  1.827838  0.0  -0.555537  -0.001379  2.080777  0.0  -0.572978  -0.001563  2.067812  0.0  -0.228285  -0.543774  -0.001042  2.089568  0.0
+O  O89  1  0.49925063  0.93949838  0.09517791  1  -0.465572  0.000671  1.690588  0.001  -0.453261  0.000392  1.890987  0.0  -0.466182  0.000263  1.883973  0.0  -0.195861  -0.443742  0.000615  1.895288  0.001
+O  O90  1  0.50073160  0.06048728  0.90482776  1  -0.465577  0.00067  1.690588  0.001  -0.453301  0.000391  1.891006  0.0  -0.466217  0.000264  1.883983  0.0  -0.195812  -0.443779  0.000615  1.895304  0.001
+O  O91  1  0.23426952  0.84866842  0.10961250  1  -0.466834  0.000377  1.689894  0.001  -0.459895  1.6e-05  1.889829  0.0  -0.472291  -8.7e-05  1.883688  0.0  -0.204722  -0.450506  8.5e-05  1.893504  0.0
+O  O92  1  0.76571523  0.15131722  0.89038005  1  -0.466877  0.000371  1.690125  0.001  -0.459919  1.4e-05  1.890053  0.0  -0.472315  -8.3e-05  1.883911  0.0  -0.204617  -0.450532  8.6e-05  1.893732  0.0

qmof_database/relaxed_structures/qmof-263fe94.cif

@@ -0,0 +1,79 @@
+# generated using pymatgen
+data_ZnH4C12NO4F
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.93328258
+_cell_length_b   14.83858305
+_cell_length_c   16.26011585
+_cell_angle_alpha   90.06427472
+_cell_angle_beta   89.68506281
+_cell_angle_gamma   79.16156878
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH4C12NO4F
+_chemical_formula_sum   'Zn2 H8 C24 N2 O8 F2'
+_cell_volume   2116.90987829
+_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  0.51407654  0.40460781  0.49997527  1  1.316393  0  0.678382  0.884355  0  2.424759  0
+Zn  Zn1  1  0.48591547  0.59539289  0.50002593  1  1.318288  0  0.678349  0.884253  0  2.424898  0
+H  H2  1  0.97001866  0.60577427  0.49999305  1  0.113912  0  0.107416  0.127223  0  0.989838  0
+H  H3  1  0.02996833  0.39422442  0.50000877  1  0.113481  0  0.107445  0.127191  0  0.989808  0
+H  H4  1  0.25791746  0.49764653  0.07608148  1  0.123031  0  0.123108  0.1544  0  0.961932  0
+H  H5  1  0.74211489  0.50234629  0.92391966  1  0.123113  0  0.123137  0.154422  0  0.96204  0
+H  H6  1  0.25381045  0.94379627  0.50006717  1  0.112307  0  0.130146  0.133023  0  0.959976  0
+H  H7  1  0.74617314  0.05620655  0.49992789  1  0.112349  0  0.130094  0.133008  0  0.959903  0
+H  H8  1  0.25357250  0.11241838  0.50008731  1  0.121304  0  0.132387  0.136712  0  0.955958  0
+H  H9  1  0.74640924  0.88758309  0.49990960  1  0.12148  0  0.132392  0.136806  0  0.955814  0
+C  C10  1  0.50122565  0.49971569  0.33871889  1  1.658329  0  0.221466  0.671358  0  4.237234  0
+C  C11  1  0.49877475  0.50028699  0.66128230  1  1.658493  0  0.221464  0.671398  0  4.237345  0
+C  C12  1  0.50018389  0.09340534  0.49999963  1  0.051214  0  0.031423  0.068304  0  4.075291  0
+C  C13  1  0.49979766  0.90659681  0.49999482  1  0.051655  0  0.031337  0.068167  0  4.075804  0
+C  C14  1  0.63957274  0.03068092  0.49995696  1  0.029904  0  -0.052577  -0.088377  0  3.921477  0
+C  C15  1  0.36041462  0.96932049  0.50003749  1  0.03062  0  -0.052658  -0.088428  0  3.921744  0
+C  C16  1  0.50289615  0.18889814  0.49997001  1  0.891966  0  0.244966  0.285623  0  3.90946  0
+C  C17  1  0.49708843  0.81111289  0.50002505  1  0.891074  0  0.244929  0.285582  0  3.909021  0
+C  C18  1  0.20435645  0.52544401  0.50003701  1  1.553886  0  0.21151  0.636956  0  4.165782  0
+C  C19  1  0.79563126  0.47455605  0.49996604  1  1.553444  0  0.211614  0.636853  0  4.165846  0
+C  C20  1  0.03555949  0.53594677  0.50001198  1  0.017963  0  -0.078068  -0.163837  0  3.876005  0
+C  C21  1  0.96443159  0.46405325  0.49999045  1  -0.102028  0  -0.07809  -0.163605  0  3.875736  0
+C  C22  1  0.36695462  0.49901693  0.95853230  1  0.390485  0  0.099853  0.233686  0  4.059385  0
+C  C23  1  0.63308091  0.50097655  0.04146699  1  0.391253  0  0.099977  0.233432  0  4.059668  0
+C  C24  1  0.50037665  0.50035235  0.91228582  1  0.115604  0  -0.004109  0.048216  0  4.139282  0
+C  C25  1  0.49965717  0.49964319  0.08771408  1  0.115051  0  -0.004256  0.048163  0  4.139102  0
+C  C26  1  0.63560379  0.50135693  0.95648504  1  0.119838  0  -0.088959  -0.236132  0  3.96095  0
+C  C27  1  0.36442593  0.49863728  0.04351548  1  0.120174  0  -0.088834  -0.236198  0  3.96052  0
+C  C28  1  0.49878687  0.50047552  0.82537474  1  -0.374334  0  -0.032415  -0.034698  0  4.108542  0
+C  C29  1  0.50123228  0.49952426  0.17462703  1  -0.374328  0  -0.032347  -0.034535  0  4.108679  0
+C  C30  1  0.50125430  0.49958370  0.24953578  1  0.149282  0  -0.035739  -0.162404  0  3.929214  0
+C  C31  1  0.49873857  0.50042178  0.75046542  1  0.149354  0  -0.035722  -0.162339  0  3.929018  0
+C  C32  1  0.36033785  0.06286858  0.50004235  1  0.021834  0  -0.051759  -0.08789  0  3.916471  0
+C  C33  1  0.63964726  0.93713286  0.49995210  1  0.021511  0  -0.051726  -0.087975  0  3.916355  0
+N  N34  1  0.49097092  0.73370992  0.50006962  1  -1.137077  0  -0.252148  -0.252658  0  3.083165  0
+N  N35  1  0.50900811  0.26628542  0.49992791  1  -1.137905  0  -0.252231  -0.252717  0  3.083964  0
+O  O36  1  0.51499774  0.42170886  0.37326870  1  -1.136182  0  -0.315916  -0.546477  0  2.241134  0
+O  O37  1  0.48500102  0.57829177  0.62672941  1  -1.135855  0  -0.315836  -0.546393  0  2.241266  0
+O  O38  1  0.48730374  0.57782984  0.37331367  1  -1.139612  0  -0.315387  -0.546286  0  2.242574  0
+O  O39  1  0.51270510  0.42217072  0.62668935  1  -1.140085  0  -0.315425  -0.546353  0  2.242603  0
+O  O40  1  0.28310878  0.44438575  0.50000860  1  -1.167348  0  -0.320415  -0.561623  0  2.320538  0
+O  O41  1  0.71688269  0.55561290  0.49999629  1  -1.167417  0  -0.32047  -0.561535  0  2.320529  0
+O  O42  1  0.25664197  0.59992861  0.50005445  1  -1.144282  0  -0.325838  -0.55435  0  2.261752  0
+O  O43  1  0.74334647  0.40007281  0.49994860  1  -1.14409  0  -0.325927  -0.554442  0  2.262101  0
+F  F44  1  0.23479964  0.49811054  0.91769852  1  -0.628873  0  -0.10728  -0.144997  0  1.318856  0
+F  F45  1  0.76523106  0.50188024  0.08230262  1  -0.629178  0  -0.107266  -0.144879  0  1.31911  0

qmof_database/relaxed_structures/qmof-2b2bdaa.cif

@@ -0,0 +1,127 @@
+# generated using pymatgen
+data_AgH8C4S2NO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.51393844
+_cell_length_b   9.45674460
+_cell_length_c   13.86006364
+_cell_angle_alpha   103.22890142
+_cell_angle_beta   89.99979370
+_cell_angle_gamma   90.00000176
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgH8C4S2NO4
+_chemical_formula_sum   'Ag4 H32 C16 S8 N4 O16'
+_cell_volume   831.13246827
+_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
+Ag  Ag0  1  0.78935555  0.36672735  0.66522323  1  0  0.371826  0  1.594489  0  0  0.252168  0  2.048807  0  0  0.275628  0  2.00706  0  0  0.358588  0.235308  0  2.078453  0
+Ag  Ag1  1  0.28935327  0.13327527  0.83477663  1  0  0.371812  0  1.594518  0  0  0.252142  0  2.04886  0  0  0.275604  0  2.007067  0  0  0.358579  0.235285  0  2.078505  0
+Ag  Ag2  1  0.21064237  0.63327019  0.33478193  1  0  0.371785  0  1.594529  0  0  0.252126  0  2.048871  0  0  0.275585  0  2.007098  0  0  0.358587  0.235257  0  2.078519  0
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+O  O79  1  0.69006918  0.56739004  0.87440016  1  0  -0.446446  0  1.779887  0  0  -0.441649  0  2.001532  0  0  -0.450947  0  1.999694  0  0  -0.179799  -0.432259  0  2.00637  0

qmof_database/relaxed_structures/qmof-2b54192.cif

@@ -0,0 +1,105 @@
+# generated using pymatgen
+data_ZnH11C19NO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.39206205
+_cell_length_b   10.75931778
+_cell_length_c   10.75961699
+_cell_angle_alpha   87.88962438
+_cell_angle_beta   74.18918741
+_cell_angle_gamma   74.19119005
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH11C19NO4
+_chemical_formula_sum   'Zn2 H22 C38 N2 O8'
+_cell_volume   898.67024693
+_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  0.74998562  0.01817228  0.98183691  1  1.326099  0  0.700589  0.918885  0  2.183776  0
+Zn  Zn1  1  0.25000763  0.98183620  0.01816538  1  1.326125  0  0.700567  0.918892  0  2.183653  0
+H  H2  1  0.56001013  0.57522456  0.01900335  1  0.111519  0  0.104131  0.106857  0  1.018174  0
+H  H3  1  0.78555553  0.36604866  0.96330262  1  0.096796  0  0.107898  0.119859  0  1.007135  0
+H  H4  1  0.12810352  0.56560428  0.71602668  1  0.053358  0  0.101015  0.101241  0  1.009127  0
+H  H5  1  0.89409174  0.77027779  0.76466514  1  0.127203  0  0.103607  0.109221  0  1.023501  0
+H  H6  1  0.01883385  0.23942122  0.98601298  1  0.160758  0  0.117704  0.098167  0  1.057155  0
+H  H7  1  0.94000758  0.98100687  0.42475116  1  0.111017  0  0.104211  0.106912  0  1.018079  0
+H  H8  1  0.71447769  0.03671097  0.63394000  1  0.09657  0  0.107966  0.119791  0  1.007066  0
+H  H9  1  0.37189378  0.28397085  0.43440640  1  0.05342  0  0.100968  0.101169  0  1.009165  0
+H  H10  1  0.60589377  0.23533333  0.22972384  1  0.127186  0  0.10361  0.109261  0  1.02362  0
+H  H11  1  0.48119007  0.01399179  0.76058047  1  0.16105  0  0.117756  0.098211  0  1.05731  0
+H  H12  1  0.43999933  0.42477464  0.98099867  1  0.111629  0  0.104195  0.10703  0  1.018163  0
+H  H13  1  0.21445490  0.63395460  0.03670355  1  0.096585  0  0.107929  0.119898  0  1.007114  0
+H  H14  1  0.87190234  0.43440629  0.28396700  1  0.05351  0  0.101025  0.101226  0  1.009178  0
+H  H15  1  0.10589971  0.22972850  0.23533121  1  0.127296  0  0.103622  0.109255  0  1.023537  0
+H  H16  1  0.98116918  0.76059192  0.01400441  1  0.160704  0  0.117679  0.098129  0  1.057285  0
+H  H17  1  0.06000309  0.01899799  0.57524275  1  0.111049  0  0.104181  0.106888  0  1.018274  0
+H  H18  1  0.28553591  0.96329312  0.36605795  1  0.096512  0  0.107908  0.119807  0  1.007163  0
+H  H19  1  0.62809305  0.71600707  0.56559394  1  0.053535  0  0.101018  0.101224  0  1.009033  0
+H  H20  1  0.39409792  0.76466043  0.77027799  1  0.127229  0  0.103585  0.109205  0  1.023448  0
+H  H21  1  0.51879964  0.98599823  0.23942952  1  0.161031  0  0.117704  0.09812  0  1.057088  0
+H  H22  1  0.25001669  0.38036934  0.61964550  1  0.060152  0  0.109292  0.106759  0  1.011613  0
+H  H23  1  0.74999048  0.61961997  0.38035496  1  0.060001  0  0.109319  0.106809  0  1.011547  0
+C  C24  1  0.57957757  0.81209400  0.92809195  1  1.548018  0  0.206457  0.563711  0  4.221251  0
+C  C25  1  0.71286262  0.68496834  0.89463330  1  0.014327  0  -0.023649  -0.046685  0  3.992876  0
+C  C26  1  0.68419384  0.57071960  0.95070461  1  -0.13531  0  -0.082159  -0.085366  0  3.972098  0
+C  C27  1  0.81253242  0.45426479  0.92067511  1  -0.002161  0  -0.085446  -0.128837  0  3.941387  0
+C  C28  1  0.97464459  0.44992804  0.83524097  1  0.028076  0  -0.002349  0.076064  0  3.996113  0
+C  C29  1  0.00227602  0.56528599  0.77940131  1  -0.06394  0  -0.091094  -0.133633  0  3.979985  0
+C  C30  1  0.87281718  0.68077586  0.80741689  1  -0.117529  0  -0.08681  -0.090799  0  3.983626  0
+C  C31  1  0.12044516  0.23118265  0.89650993  1  0.483599  0  0.052418  0.051554  0  3.876972  0
+C  C32  1  0.11514359  0.32867300  0.80663288  1  -0.011168  0  -1.5e-05  0.036  0  3.994965  0
+C  C33  1  0.92041653  0.07191543  0.18789108  1  1.547828  0  0.206268  0.563594  0  4.221405  0
+C  C34  1  0.78712404  0.10537350  0.31501807  1  0.014563  0  -0.023637  -0.046795  0  3.992817  0
+C  C35  1  0.81581810  0.04930092  0.42926340  1  -0.135099  0  -0.082202  -0.085303  0  3.97162  0
+C  C36  1  0.68748639  0.07933107  0.54572127  1  -0.001686  0  -0.085585  -0.128816  0  3.941299  0
+C  C37  1  0.52536652  0.16476072  0.55007370  1  0.028485  0  -0.002408  0.075965  0  3.995743  0
+C  C38  1  0.49773001  0.22060193  0.43470635  1  -0.064377  0  -0.09091  -0.133391  0  3.979393  0
+C  C39  1  0.62717975  0.19257350  0.31920705  1  -0.117349  0  -0.086869  -0.090893  0  3.983996  0
+C  C40  1  0.37957888  0.10349401  0.76882053  1  0.484365  0  0.052257  0.05133  0  3.877651  0
+C  C41  1  0.38486973  0.19337532  0.67133256  1  -0.012271  0  -7.5e-05  0.035961  0  3.995074  0
+C  C42  1  0.42042506  0.18791279  0.07190924  1  1.548092  0  0.206404  0.563562  0  4.221287  0
+C  C43  1  0.28713304  0.31503730  0.10536957  1  0.01482  0  -0.023656  -0.046627  0  3.992723  0
+C  C44  1  0.31581808  0.42928250  0.04929386  1  -0.135729  0  -0.08217  -0.08553  0  3.972068  0
+C  C45  1  0.18748074  0.54573738  0.07932400  1  -0.00204  0  -0.085549  -0.128929  0  3.941375  0
+C  C46  1  0.02536501  0.55007707  0.16476246  1  0.028065  0  -0.002348  0.07608  0  3.996184  0
+C  C47  1  0.99772976  0.43471878  0.22059465  1  -0.063974  0  -0.091128  -0.133621  0  3.98026  0
+C  C48  1  0.12717744  0.31922844  0.19257515  1  -0.117511  0  -0.08681  -0.09085  0  3.983765  0
+C  C49  1  0.87955390  0.76882424  0.10349858  1  0.48405  0  0.052411  0.051555  0  3.877339  0
+C  C50  1  0.88485823  0.67133285  0.19337043  1  -0.01147  0  6e-06  0.035943  0  3.994898  0
+C  C51  1  0.07957849  0.92808791  0.81210094  1  1.547587  0  0.206258  0.563541  0  4.22136  0
+C  C52  1  0.21287448  0.89462399  0.68497077  1  0.014451  0  -0.023614  -0.046789  0  3.992824  0
+C  C53  1  0.18417777  0.95070063  0.57073320  1  -0.134951  0  -0.082172  -0.085298  0  3.971994  0
+C  C54  1  0.31251019  0.92066559  0.45427459  1  -0.001792  0  -0.085522  -0.128861  0  3.941213  0
+C  C55  1  0.47463390  0.83522051  0.44992516  1  0.028355  0  -0.002383  0.076011  0  3.996195  0
+C  C56  1  0.50225007  0.77939222  0.56528787  1  -0.064537  0  -0.09098  -0.133587  0  3.979803  0
+C  C57  1  0.37280920  0.80741687  0.68078262  1  -0.117324  0  -0.086876  -0.090739  0  3.983819  0
+C  C58  1  0.62041890  0.89648849  0.23119093  1  0.484519  0  0.052177  0.051323  0  3.877017  0
+C  C59  1  0.61511185  0.80661930  0.32867617  1  -0.012446  0  4e-05  0.03615  0  3.99515  0
+C  C60  1  0.25000949  0.30737362  0.69263735  1  -0.027427  0  -0.061734  -0.124123  0  3.893989  0
+C  C61  1  0.74998476  0.69262037  0.30736946  1  -0.027302  0  -0.061782  -0.124202  0  3.89351  0
+N  N62  1  0.25001700  0.12181812  0.87818472  1  -1.253734  0  -0.324066  -0.235735  0  3.59149  0
+N  N63  1  0.74999245  0.87818390  0.12181339  1  -1.25367  0  -0.323988  -0.235619  0  3.590954  0
+O  O64  1  0.42887444  0.81189041  0.99827382  1  -1.151199  0  -0.313366  -0.524997  0  2.283453  0
+O  O65  1  0.62101346  0.91349317  0.88456135  1  -1.194973  0  -0.320291  -0.585151  0  2.361058  0
+O  O66  1  0.07113566  0.00172989  0.18810288  1  -1.150951  0  -0.313399  -0.5251  0  2.283271  0
+O  O67  1  0.87898690  0.11543498  0.08650532  1  -1.195206  0  -0.320075  -0.5849  0  2.361516  0
+O  O68  1  0.57113632  0.18811744  0.00172172  1  -1.151423  0  -0.31339  -0.525013  0  2.283404  0
+O  O69  1  0.37900186  0.08651584  0.11543585  1  -1.19523  0  -0.320216  -0.585022  0  2.361195  0
+O  O70  1  0.92886056  0.99826779  0.81189484  1  -1.151116  0  -0.313342  -0.524992  0  2.283336  0
+O  O71  1  0.12099687  0.88457221  0.91349644  1  -1.194641  0  -0.320113  -0.584953  0  2.361404  0

qmof_database/relaxed_structures/qmof-2c1dcb9.cif

@@ -0,0 +1,139 @@
+# generated using pymatgen
+data_RbUH12C21I3O8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.89040551
+_cell_length_b   10.79701952
+_cell_length_c   15.58463552
+_cell_angle_alpha   74.11636177
+_cell_angle_beta   83.95365099
+_cell_angle_gamma   78.01954206
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   RbUH12C21I3O8
+_chemical_formula_sum   'Rb2 U2 H24 C42 I6 O16'
+_cell_volume   1247.52998842
+_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
+Rb  Rb0  1  0.67229689  0.57785386  0.06626051  1  0  0.9542  0  0.517281  0  0  0.910477  0  0.73843  0  0  0.927808  0  0.713778  0  0  0.783405  0.897726  0  0.756079  0
+Rb  Rb1  1  0.32769917  0.42214078  0.93374190  1  0  0.954222  0  0.517259  0  0  0.910485  0  0.738425  0  0  0.927815  0  0.713768  0  0  0.783399  0.897706  0  0.756122  0
+U  U2  1  0.18052705  0.47872411  0.19322172  1  0  2.414828  0  4.126493  0  0  2.478485  0  4.768155  0  0  2.587008  0  4.736945  0  0  2.132124  2.40273  0  4.79145  0
+U  U3  1  0.81946935  0.52127444  0.80677989  1  0  2.414814  0  4.126434  0  0  2.478584  0  4.767979  0  0  2.587105  0  4.736776  0  0  2.132026  2.402808  0  4.791312  0
+H  H4  1  0.97048445  0.09329516  0.39171443  1  0  0.085531  0  1.023048  0  0  0.088863  0  1.103472  0  0  0.093482  0  1.099152  0  0  0.08285  0.085591  0  1.106464  0
+H  H5  1  0.02953275  0.90670713  0.60828278  1  0  0.085463  0  1.023133  0  0  0.088846  0  1.103529  0  0  0.093461  0  1.099217  0  0  0.082898  0.085575  0  1.106521  0
+H  H6  1  0.65078744  0.29987356  0.16979571  1  0  0.077881  0  0.970314  0  0  0.085631  0  1.041453  0  0  0.088921  0  1.038613  0  0  0.103447  0.083256  0  1.043674  0
+H  H7  1  0.34921675  0.70011905  0.83020539  1  0  0.077872  0  0.970359  0  0  0.085634  0  1.041488  0  0  0.088923  0  1.03865  0  0  0.103433  0.08326  0  1.043707  0
+H  H8  1  0.52804958  0.27256120  0.45986106  1  0  0.100586  0  0.980493  0  0  0.106241  0  1.054805  0  0  0.110269  0  1.051687  0  0  0.094621  0.103392  0  1.056866  0
+H  H9  1  0.47196108  0.72743631  0.54014130  1  0  0.100569  0  0.980513  0  0  0.106206  0  1.054836  0  0  0.110257  0  1.051693  0  0  0.09463  0.103352  0  1.056919  0
+H  H10  1  0.65572146  0.63436653  0.29301967  1  0  0.077615  0  1.004691  0  0  0.082455  0  1.081822  0  0  0.086451  0  1.077876  0  0  0.090355  0.079543  0  1.084661  0
+H  H11  1  0.34426340  0.36563782  0.70697434  1  0  0.077659  0  1.004635  0  0  0.082466  0  1.081777  0  0  0.086467  0  1.077838  0  0  0.090365  0.079554  0  1.084612  0
+H  H12  1  0.85311136  0.81100155  0.93249629  1  0  0.093706  0  0.951468  0  0  0.102484  0  1.018263  0  0  0.106337  0  1.014567  0  0  0.111319  0.09973  0  1.020969  0
+H  H13  1  0.14689204  0.18898904  0.06750204  1  0  0.093537  0  0.951794  0  0  0.102431  0  1.018458  0  0  0.106231  0  1.014814  0  0  0.111263  0.099646  0  1.021195  0
+H  H14  1  0.35352723  0.86568651  0.98517944  1  0  0.091162  0  0.984692  0  0  0.097235  0  1.057992  0  0  0.101495  0  1.054218  0  0  0.099362  0.094167  0  1.060725  0
+H  H15  1  0.64647978  0.13430499  0.01481660  1  0  0.091218  0  0.98458  0  0  0.097339  0  1.057813  0  0  0.101596  0  1.054036  0  0  0.099396  0.094265  0  1.060564  0
+H  H16  1  0.44266077  0.14966999  0.22525309  1  0  0.098702  0  0.943087  0  0  0.110172  0  1.000361  0  0  0.113292  0  0.998458  0  0  0.105719  0.108007  0  1.001848  0
+H  H17  1  0.55734870  0.85032178  0.77475624  1  0  0.098891  0  0.942948  0  0  0.110336  0  1.000224  0  0  0.113437  0  0.998345  0  0  0.105801  0.108168  0  1.001717  0
+H  H18  1  0.84680157  0.64179790  0.40794222  1  0  0.082709  0  0.972888  0  0  0.089324  0  1.041294  0  0  0.092514  0  1.039518  0  0  0.093218  0.087337  0  1.042219  0
+H  H19  1  0.15317526  0.35822415  0.59205063  1  0  0.082635  0  0.973005  0  0  0.089266  0  1.041409  0  0  0.092462  0  1.039623  0  0  0.093215  0.08728  0  1.042334  0
+H  H20  1  0.81101383  0.02767207  0.82116929  1  0  0.07866  0  0.979727  0  0  0.090472  0  1.042896  0  0  0.093522  0  1.041413  0  0  0.088088  0.088307  0  1.044084  0
+H  H21  1  0.18898573  0.97231857  0.17883052  1  0  0.078583  0  0.979811  0  0  0.090428  0  1.042947  0  0  0.093477  0  1.041467  0  0  0.088076  0.088265  0  1.044138  0
+H  H22  1  0.49743278  0.96884617  0.36309850  1  0  0.068799  0  1.032611  0  0  0.072168  0  1.113258  0  0  0.076035  0  1.110045  0  0  0.075773  0.069443  0  1.115464  0
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+I  I74  1  0.41576451  0.12714647  0.85499468  1  0  -0.004889  0  1.38287  0  0  -0.013228  0  1.685856  0  0  -0.016208  0  1.675515  0  0  0.14927  -0.010967  0  1.693334  0
+I  I75  1  0.58422912  0.87285306  0.14500625  1  0  -0.004914  0  1.382907  0  0  -0.01324  0  1.685887  0  0  -0.016216  0  1.675556  0  0  0.149247  -0.010984  0  1.693363  0
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+O  O77  1  0.08175455  0.60457891  0.82388023  1  0  -0.697062  0  1.995275  0  0  -0.677251  0  2.261835  0  0  -0.71036  0  2.258429  0  0  -0.434137  -0.653692  0  2.263424  0
+O  O78  1  0.30942235  0.37301814  0.12665421  1  0  -0.813209  0  1.591273  0  0  -0.81404  0  1.887269  0  0  -0.835952  0  1.873678  0  0  -0.825776  -0.800145  0  1.897152  0
+O  O79  1  0.69058021  0.62698134  0.87334626  1  0  -0.813186  0  1.591394  0  0  -0.81404  0  1.887374  0  0  -0.83596  0  1.873806  0  0  -0.825778  -0.800145  0  1.897265  0
+O  O80  1  0.34036175  0.38201788  0.32783149  1  0  -0.596475  0  1.994609  0  0  -0.571907  0  2.249858  0  0  -0.604377  0  2.248336  0  0  -0.341951  -0.548987  0  2.250011  0
+O  O81  1  0.65963664  0.61797770  0.67216933  1  0  -0.596492  0  1.994486  0  0  -0.572003  0  2.249832  0  0  -0.604475  0  2.248311  0  0  -0.341967  -0.54908  0  2.249984  0
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+O  O83  1  0.54991318  0.46419416  0.77295258  1  0  -0.693129  0  2.020102  0  0  -0.676191  0  2.293844  0  0  -0.708991  0  2.289824  0  0  -0.419451  -0.652725  0  2.295719  0
+O  O84  1  0.02020818  0.62608540  0.05749557  1  0  -0.687889  0  1.995557  0  0  -0.66302  0  2.254985  0  0  -0.693107  0  2.249553  0  0  -0.401196  -0.641696  0  2.258053  0
+O  O85  1  0.97978766  0.37391019  0.94250537  1  0  -0.687888  0  1.995593  0  0  -0.663021  0  2.255084  0  0  -0.693104  0  2.249647  0  0  -0.401215  -0.641693  0  2.258149  0
+O  O86  1  0.05207066  0.59295584  0.25133505  1  0  -0.704813  0  1.58391  0  0  -0.712625  0  1.876296  0  0  -0.733375  0  1.866467  0  0  -0.75775  -0.699866  0  1.88377  0
+O  O87  1  0.94792056  0.40703774  0.74866269  1  0  -0.704848  0  1.583875  0  0  -0.712682  0  1.876236  0  0  -0.733433  0  1.866409  0  0  -0.757684  -0.699915  0  1.88371  0
+O  O88  1  0.07840164  0.28710251  0.29040774  1  0  -0.59768  0  1.966544  0  0  -0.570927  0  2.212468  0  0  -0.602217  0  2.208984  0  0  -0.344463  -0.548829  0  2.213967  0
+O  O89  1  0.92160197  0.71289791  0.70959119  1  0  -0.597662  0  1.966456  0  0  -0.570929  0  2.212401  0  0  -0.60222  0  2.208915  0  0  -0.344422  -0.548829  0  2.213902  0
+O  O90  1  0.28059392  0.65988757  0.07367213  1  0  -0.693145  0  2.016479  0  0  -0.663676  0  2.270281  0  0  -0.69467  0  2.26595  0  0  -0.392815  -0.641637  0  2.272254  0
+O  O91  1  0.71940648  0.34010497  0.92632469  1  0  -0.693208  0  2.016251  0  0  -0.663732  0  2.270077  0  0  -0.694721  0  2.265747  0  0  -0.39277  -0.641687  0  2.27205  0

qmof_database/relaxed_structures/qmof-2ebec34.cif

@@ -0,0 +1,197 @@
+# generated using pymatgen
+data_CoBH15C14(N4O)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   13.14453115
+_cell_length_b   14.87165625
+_cell_length_c   14.87166487
+_cell_angle_alpha   68.44105973
+_cell_angle_beta   63.77276628
+_cell_angle_gamma   63.77304050
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CoBH15C14(N4O)2
+_chemical_formula_sum   'Co4 B4 H60 C56 N32 O8'
+_cell_volume   2285.19577843
+_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
+Co  Co0  1  0.36556421  0.53960096  0.17675279  1  1.221264  2.591229  0.664459  0.712834  2.804761  2.592567  2.566
+Co  Co1  1  0.63443835  0.82324412  0.46039739  1  1.221239  2.591226  0.664495  0.712863  2.804753  2.59245  2.566
+Co  Co2  1  0.08183325  0.46042166  0.82322439  1  1.221001  2.591187  0.665224  0.714031  2.804489  2.591987  2.566
+Co  Co3  1  0.91816686  0.17677432  0.53958162  1  1.221101  2.591183  0.665254  0.714057  2.804484  2.592027  2.566
+B  B4  1  0.92314804  0.52688779  0.21464179  1  2.213361  0.001388  0.110474  0.526867  0.001728  3.33034  0.003
+B  B5  1  0.07685001  0.78536097  0.47311100  1  2.213356  0.001388  0.110487  0.526688  0.001728  3.330771  0.003
+B  B6  1  0.66462893  0.47308776  0.78536567  1  2.210396  0.001392  0.108607  0.525511  0.001726  3.333358  0.003
+B  B7  1  0.33537240  0.21463318  0.52691100  1  2.210023  0.001393  0.108603  0.525512  0.001726  3.333438  0.003
+H  H8  1  0.14172807  0.44523151  0.26809317  1  0.118663  0.000378  0.130836  0.091186  -0.000124  1.015177  0.0
+H  H9  1  0.85826935  0.73190681  0.55476783  1  0.118713  0.000378  0.130843  0.091243  -0.000124  1.015174  0.0
+H  H10  1  0.85494364  0.55475413  0.73198552  1  0.136642  0.000384  0.130933  0.091925  -0.000122  1.014566  0.0
+H  H11  1  0.14506086  0.26801052  0.44524351  1  0.136729  0.000384  0.130959  0.092003  -0.000122  1.014562  0.0
+H  H12  1  0.17588320  0.72853817  0.07941782  1  0.126466  0.000537  0.125027  0.130974  4.5e-05  0.994671  0.001
+H  H13  1  0.82411794  0.92058263  0.27146086  1  0.126465  0.000537  0.125026  0.130969  4.5e-05  0.994701  0.001
+H  H14  1  0.98381282  0.27147319  0.92064821  1  0.133913  0.000545  0.125456  0.131432  4.5e-05  0.993264  0.001
+H  H15  1  0.01618747  0.07935117  0.72852830  1  0.13388  0.000545  0.125442  0.131415  4.5e-05  0.993285  0.001
+H  H16  1  0.96733477  0.71368294  0.08729642  1  0.102774  0.000961  0.12922  0.125768  0.000381  0.983475  0.0
+H  H17  1  0.03266551  0.91270531  0.28631592  1  0.102737  0.000961  0.129219  0.125761  0.000381  0.983461  0.0
+H  H18  1  0.76827438  0.28627691  0.91281657  1  0.090965  0.000975  0.129614  0.126473  0.000382  0.984729  0.0
+H  H19  1  0.23172547  0.08718642  0.71372175  1  0.090936  0.000975  0.129624  0.126505  0.000382  0.984706  0.0
+H  H20  1  0.49290275  0.81526115  0.00663651  1  0.063122  0.002077  0.094361  0.148995  0.000845  0.991488  0.001
+H  H21  1  0.50709904  0.99336728  0.18473544  1  0.063095  0.002077  0.094312  0.148939  0.000845  0.991469  0.001
+H  H22  1  0.31483866  0.18466564  0.99329709  1  0.037702  0.002113  0.094533  0.149427  0.000846  0.991472  0.001
+H  H23  1  0.68516000  0.00670095  0.81533791  1  0.037755  0.002112  0.09454  0.149428  0.000846  0.991544  0.001
+H  H24  1  0.63422466  0.71263745  0.98180637  1  0.052529  0.000121  0.092202  0.136695  -2.4e-05  1.024147  0.0
+H  H25  1  0.36577653  0.01819742  0.28736005  1  0.052505  0.000121  0.092216  0.136727  -2.4e-05  1.024157  0.0
+H  H26  1  0.32857234  0.28738715  0.01805614  1  0.046309  0.000122  0.092012  0.137474  -2.5e-05  1.024923  0.0
+H  H27  1  0.67142746  0.98194176  0.71261581  1  0.046251  0.000122  0.092049  0.137487  -2.5e-05  1.024873  0.0
+H  H28  1  0.56866404  0.75079586  0.09975111  1  0.048957  0.000227  0.097765  0.150407  7e-06  0.992202  0.0
+H  H29  1  0.43133696  0.90025269  0.24920217  1  0.04908  0.000227  0.097777  0.150425  7e-06  0.992211  0.0
+H  H30  1  0.41918085  0.24917971  0.90016605  1  0.058394  0.000221  0.09852  0.150938  6e-06  0.99143  0.0
+H  H31  1  0.58081781  0.09983119  0.75082319  1  0.05836  0.000221  0.09853  0.150935  6e-06  0.991451  0.0
+H  H32  1  0.87505888  0.68888530  0.30584878  1  0.120214  0.000407  0.130256  0.08932  -8.4e-05  1.038339  0.0
+H  H33  1  0.12494036  0.69415320  0.31111528  1  0.120273  0.000407  0.130258  0.089303  -8.4e-05  1.03834  0.0
+H  H34  1  0.86979136  0.31114591  0.69418111  1  0.140334  0.000415  0.130585  0.090196  -8.4e-05  1.037562  0.0
+H  H35  1  0.13020846  0.30582059  0.68885260  1  0.14015  0.000415  0.130603  0.090248  -8.4e-05  1.037514  0.0
+H  H36  1  0.67917048  0.51751241  0.32365235  1  0.089373  0.001089  0.123927  0.117298  0.000445  1.005606  0.0
+H  H37  1  0.32082738  0.67635123  0.48248725  1  0.089368  0.001089  0.123939  0.117309  0.000445  1.005632  0.0
+H  H38  1  0.52039781  0.48243758  0.67621472  1  0.104593  0.001083  0.12369  0.117324  0.000445  1.007357  0.0
+H  H39  1  0.47960475  0.32378433  0.51756283  1  0.104571  0.001083  0.123686  0.117348  0.000445  1.007359  0.0
+H  H40  1  0.53413479  0.65538049  0.45281380  1  0.099891  0.000756  0.116649  0.110477  0.000123  1.009398  0.0
+H  H41  1  0.46586197  0.54718832  0.34462166  1  0.099944  0.000756  0.116647  0.110473  0.000123  1.009447  0.0
+H  H42  1  0.64256359  0.34464539  0.54699656  1  0.085017  0.000756  0.11609  0.110185  0.000123  1.011037  0.0
+H  H43  1  0.35743809  0.45300559  0.65535243  1  0.085035  0.000756  0.11608  0.110192  0.000123  1.010996  0.0
+H  H44  1  0.09144532  0.51116214  0.01239230  1  0.115285  0.000269  0.132349  0.091275  -0.000129  1.025274  0.0
+H  H45  1  0.90855163  0.98761034  0.48883896  1  0.115218  0.000269  0.132375  0.091315  -0.000129  1.025311  0.0
+H  H46  1  0.61489140  0.48886571  0.98757519  1  0.109794  0.000268  0.132804  0.091431  -0.000128  1.024744  0.0
+H  H47  1  0.38511156  0.01242280  0.51113137  1  0.109756  0.000268  0.132816  0.091492  -0.000128  1.024706  0.0
+H  H48  1  0.86128206  0.42046627  0.42774787  1  0.139299  0.000395  0.129996  0.088427  -0.000155  1.032046  0.0
+H  H49  1  0.13871610  0.57225328  0.57953384  1  0.139263  0.000395  0.130017  0.088407  -0.000155  1.032079  0.0
+H  H50  1  0.70915336  0.57950850  0.57232295  1  0.12387  0.000386  0.129682  0.08752  -0.000156  1.032326  0.0
+H  H51  1  0.29085180  0.42767568  0.42048656  1  0.123934  0.000385  0.129698  0.087569  -0.000157  1.032352  0.0
+H  H52  1  0.71644582  0.56046457  0.15689093  1  0.151333  0.001083  0.115952  0.112196  0.000532  1.053338  0.0
+H  H53  1  0.28354960  0.84311101  0.43954080  1  0.151347  0.001083  0.115962  0.11223  0.000532  1.053185  0.0
+H  H54  1  0.43369330  0.43949455  0.84310115  1  0.136237  0.001092  0.115611  0.112166  0.000534  1.054316  0.0
+H  H55  1  0.56630903  0.15689727  0.56050009  1  0.136217  0.001092  0.11562  0.112195  0.000534  1.054328  0.0
+H  H56  1  0.06577222  0.33589612  0.13988450  1  0.12419  0.000871  0.122025  0.121707  0.000282  1.021788  0.0
+H  H57  1  0.93422555  0.86011697  0.66410484  1  0.124142  0.000871  0.122013  0.12174  0.000282  1.021692  0.0
+H  H58  1  0.54175039  0.66404096  0.86014607  1  0.109733  0.000865  0.122369  0.120872  0.000282  1.021829  0.0
+H  H59  1  0.45825341  0.13985199  0.33596168  1  0.109697  0.000865  0.122397  0.120922  0.000282  1.021792  0.0
+H  H60  1  0.78968539  0.53207456  0.96347235  1  0.078205  0.000727  0.112027  0.100882  0.000129  1.033273  0.0
+H  H61  1  0.21031458  0.03652561  0.46792909  1  0.078336  0.000727  0.112076  0.100941  0.000129  1.03321  0.0
+H  H62  1  0.28516251  0.46793042  0.03651942  1  0.109609  0.000724  0.111902  0.101709  0.000129  1.031738  0.0
+H  H63  1  0.71483943  0.96347363  0.53207205  1  0.110058  0.000724  0.111913  0.101694  0.000129  1.031852  0.0
+H  H64  1  0.07373690  0.16146831  0.29580206  1  0.112685  0.000725  0.115591  0.112123  0.000166  1.010889  0.0
+H  H65  1  0.92626402  0.70419930  0.83853155  1  0.112669  0.000725  0.11559  0.112111  0.000166  1.010875  0.0
+H  H66  1  0.53094633  0.83852709  0.70423361  1  0.118292  0.000722  0.116493  0.112799  0.000165  1.011478  0.0
+H  H67  1  0.46905976  0.29576427  0.16146927  1  0.118226  0.000722  0.116469  0.112755  0.000165  1.011507  0.0
+C  C68  1  0.12249410  0.52108817  0.21899628  1  0.943266  -0.001021  0.141724  0.124414  -0.001925  3.940451  0.0
+C  C69  1  0.87750416  0.78100404  0.47891184  1  0.943209  -0.001022  0.141676  0.124262  -0.001927  3.940475  0.0
+C  C70  1  0.86250880  0.47888592  0.78107072  1  0.943807  -0.00102  0.140461  0.122291  -0.001916  3.940556  0.0
+C  C71  1  0.13749221  0.21892944  0.52111322  1  0.943691  -0.001021  0.140416  0.122151  -0.001916  3.940634  0.0
+C  C72  1  0.13612656  0.66842111  0.12067326  1  0.428528  0.000703  -0.001857  -0.039977  -0.000484  3.988169  0.001
+C  C73  1  0.86387402  0.87932833  0.33157735  1  0.428712  0.000701  -0.001889  -0.040024  -0.000484  3.988124  0.001
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+C  C78  1  0.81882663  0.33876474  0.87646863  1  0.28824  0.003812  0.003157  -0.076148  0.001987  3.97037  0.003
+C  C79  1  0.18117395  0.12353384  0.66123469  1  0.288286  0.003812  0.003149  -0.076158  0.001987  3.97032  0.003
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+C  C81  1  0.45228838  0.95931916  0.25871673  1  -0.099334  0.002938  -0.247594  -0.51381  0.001734  3.921729  0.002
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+C  C118  1  0.57089005  0.75837787  0.69979908  1  0.387332  0.000905  -0.010359  -0.044025  3.1e-05  4.01735  0.001
+C  C119  1  0.42911186  0.30020197  0.24162033  1  0.387378  0.000904  -0.010317  -0.043898  3e-05  4.017368  0.001
+C  C120  1  0.48254064  0.66417989  0.08750468  1  1.541284  -0.004656  0.187556  0.651667  -0.006854  4.151717  -0.006
+C  C121  1  0.51746299  0.91249652  0.33581674  1  1.540998  -0.004654  0.187445  0.651494  -0.006853  4.151864  -0.006
+C  C122  1  0.23418394  0.33573897  0.91235141  1  1.532787  -0.004642  0.188853  0.65312  -0.006875  4.147632  -0.006
+C  C123  1  0.76581342  0.08764715  0.66426266  1  1.532958  -0.004642  0.188809  0.653157  -0.006875  4.147519  -0.006
+N  N124  1  0.02612963  0.56690116  0.18593786  1  -1.447143  0.00226  -0.234619  -0.223797  0.000668  3.757427  0.001
+N  N125  1  0.97386978  0.81406307  0.43309899  1  -1.447167  0.00226  -0.234591  -0.223679  0.000667  3.757413  0.001
+N  N126  1  0.77890297  0.43306098  0.81412897  1  -1.465489  0.002264  -0.233588  -0.222072  0.000672  3.76008  0.001
+N  N127  1  0.22109658  0.18587239  0.56693878  1  -1.465333  0.002264  -0.233612  -0.222114  0.000672  3.760245  0.001
+N  N128  1  0.19084102  0.58002084  0.18067528  1  -1.210406  0.060199  -0.355492  -0.292982  0.031972  3.613074  0.047
+N  N129  1  0.80915901  0.81932643  0.41997679  1  -1.210696  0.060204  -0.355448  -0.2929  0.031972  3.612972  0.047
+N  N130  1  0.95146149  0.41997053  0.81939613  1  -1.212453  0.060178  -0.355134  -0.292268  0.032002  3.611556  0.047
+N  N131  1  0.04853964  0.18060435  0.58002901  1  -1.212439  0.060178  -0.355134  -0.292219  0.032001  3.611622  0.047
+N  N132  1  0.80908069  0.58761782  0.29011739  1  -1.458348  0.001625  -0.232376  -0.206799  0.000167  3.711904  0.001
+N  N133  1  0.19091776  0.70988478  0.41238251  1  -1.458522  0.001625  -0.232366  -0.2068  0.000167  3.712017  0.001
+N  N134  1  0.68681570  0.41236058  0.70987583  1  -1.439095  0.001609  -0.232729  -0.208473  0.000163  3.711243  0.001
+N  N135  1  0.31318448  0.29012572  0.58763688  1  -1.439049  0.001608  -0.232714  -0.208392  0.000163  3.711299  0.001
+N  N136  1  0.69345498  0.69526482  0.39683307  1  -1.22063  0.054348  -0.351669  -0.291117  0.028872  3.598298  0.046
+N  N137  1  0.30654279  0.60316981  0.30473493  1  -1.220406  0.054345  -0.351626  -0.291187  0.028871  3.598309  0.046
+N  N138  1  0.78569740  0.30477029  0.60308738  1  -1.212196  0.054337  -0.351262  -0.290715  0.028855  3.599031  0.046
+N  N139  1  0.21430184  0.39691514  0.69522754  1  -1.212758  0.054337  -0.3513  -0.290766  0.028854  3.598971  0.046
+N  N140  1  0.90619586  0.53926505  0.11399623  1  -1.463859  0.004159  -0.233272  -0.213975  0.001612  3.709638  0.002
+N  N141  1  0.09380232  0.88600673  0.46073353  1  -1.463846  0.00416  -0.233351  -0.214111  0.001613  3.709861  0.002
+N  N142  1  0.55938282  0.46070636  0.88597834  1  -1.474712  0.004161  -0.232884  -0.213762  0.001615  3.711434  0.002
+N  N143  1  0.44062024  0.11401919  0.53929232  1  -1.474452  0.004161  -0.232829  -0.213615  0.001615  3.711516  0.002
+N  N144  1  0.95632618  0.41163813  0.26845273  1  -1.461081  0.003165  -0.23339  -0.210454  0.001308  3.719871  0.002
+N  N145  1  0.04367059  0.73154941  0.58836123  1  -1.460848  0.003165  -0.23344  -0.210533  0.001309  3.71984  0.002
+N  N146  1  0.63635410  0.58834589  0.73157688  1  -1.465383  0.003144  -0.233694  -0.212568  0.001299  3.718958  0.002
+N  N147  1  0.36364602  0.26842324  0.41165248  1  -1.465307  0.003143  -0.233702  -0.212541  0.001299  3.718805  0.002
+N  N148  1  0.96052140  0.27082470  0.39350757  1  -1.243591  0.058001  -0.354797  -0.303765  0.031125  3.608674  0.045
+N  N149  1  0.03947910  0.60649456  0.72917629  1  -1.243533  0.058003  -0.354822  -0.303812  0.031126  3.608707  0.045
+N  N150  1  0.62459098  0.72917696  0.60654455  1  -1.24766  0.057989  -0.355023  -0.304012  0.031113  3.608832  0.045
+N  N151  1  0.37540892  0.39345585  0.27081993  1  -1.247547  0.057985  -0.354913  -0.303943  0.031111  3.608731  0.045
+N  N152  1  0.96462400  0.51547969  0.95659874  1  -1.202882  0.054866  -0.356182  -0.2935  0.029232  3.603297  0.043
+N  N153  1  0.03537185  0.04340349  0.48452289  1  -1.2031  0.054866  -0.356164  -0.293435  0.029232  3.603221  0.043
+N  N154  1  0.43663801  0.48451687  0.04336902  1  -1.213532  0.054903  -0.354695  -0.292406  0.029215  3.607467  0.043
+N  N155  1  0.56336099  0.95662642  0.51548676  1  -1.213571  0.0549  -0.354673  -0.292455  0.029214  3.607415  0.043
+O  O156  1  0.53023004  0.57436119  0.13573372  1  -1.175865  0.074574  -0.330773  -0.566478  0.037995  2.14439  0.064
+O  O157  1  0.46977322  0.86426675  0.42563468  1  -1.175846  0.074573  -0.330779  -0.566484  0.037994  2.144544  0.064
+O  O158  1  0.24029425  0.42555472  0.86409111  1  -1.168572  0.074692  -0.331126  -0.567208  0.038066  2.144425  0.064
+O  O159  1  0.75970364  0.13590749  0.57444692  1  -1.168457  0.074691  -0.331132  -0.567276  0.038065  2.144407  0.064
+O  O160  1  0.38071778  0.68887415  0.07894072  1  -1.158004  0.076095  -0.333802  -0.563568  0.038697  2.152945  0.066
+O  O161  1  0.61928476  0.92106187  0.31112129  1  -1.158121  0.076092  -0.333689  -0.56341  0.038696  2.152847  0.066
+O  O162  1  0.14844437  0.31107112  0.92095839  1  -1.154925  0.076096  -0.33473  -0.56418  0.038688  2.151048  0.066
+O  O163  1  0.85155268  0.07904388  0.68892726  1  -1.155176  0.076101  -0.334722  -0.564182  0.03869  2.151056  0.066

qmof_database/relaxed_structures/qmof-31bac1a.cif

@@ -0,0 +1,167 @@
+# generated using pymatgen
+data_Hf3H18(C15O8)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   17.33230966
+_cell_length_b   17.34696427
+_cell_length_c   18.40770319
+_cell_angle_alpha   89.82451554
+_cell_angle_beta   89.79151977
+_cell_angle_gamma   109.67712254
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Hf3H18(C15O8)2
+_chemical_formula_sum   'Hf6 H36 C60 O32'
+_cell_volume   5211.23832635
+_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
+Hf  Hf0  1  0.88345454  0.89585730  0.09015633  1  2.614565  0  1.456022  2.151145  0  3.319303  0
+Hf  Hf1  1  0.89396294  0.90769899  0.89827865  1  2.615235  0  1.455664  2.155601  0  3.317784  0
+Hf  Hf2  1  0.05879283  0.07256545  0.10071283  1  2.609738  0  1.452989  2.139934  0  3.33413  0
+Hf  Hf3  1  0.07098805  0.08245330  0.90935722  1  2.612429  0  1.452358  2.141758  0  3.333338  0
+Hf  Hf4  1  0.06444457  0.90271531  0.99985522  1  2.61937  0  1.488995  2.125573  0  3.347715  0
+Hf  Hf5  1  0.88925134  0.07677214  0.99960902  1  2.622849  0  1.49525  2.119792  0  3.355538  0
+H  H6  1  0.76713556  0.91521841  0.99440344  1  0.589213  0  0.343212  0.429941  0  0.832498  0
+H  H7  1  0.05238550  0.92809648  0.84730227  1  0.60739  0  0.336759  0.41692  0  0.855402  0
+H  H8  1  0.05069440  0.19900177  0.00435810  1  0.611667  0  0.342824  0.429824  0  0.832397  0
+H  H9  1  0.04169453  0.91753626  0.15220903  1  0.611178  0  0.33698  0.417409  0  0.854441  0
+H  H10  1  0.92574936  0.88792903  0.75611098  1  0.592834  0  0.303839  0.390785  0  0.907591  0
+H  H11  1  0.99288027  0.00638487  0.78239212  1  0.646807  0  0.285248  0.404552  0  0.937279  0
+H  H12  1  0.22211016  0.18895179  0.91570382  1  0.600137  0  0.30544  0.394032  0  0.904768  0
+H  H13  1  0.17713359  0.18763342  0.01784599  1  0.6261  0  0.286076  0.403115  0  0.939406  0
+H  H14  1  0.02547891  0.08707435  0.23948931  1  0.588849  0  0.305109  0.394873  0  0.904127  0
+H  H15  1  0.95873240  0.97191651  0.21694671  1  0.63786  0  0.284203  0.40283  0  0.940733  0
+H  H16  1  0.78048372  0.74253870  0.08212357  1  0.589531  0  0.3055  0.393404  0  0.904978  0
+H  H17  1  0.78092331  0.78821944  0.98165251  1  0.626411  0  0.285461  0.404148  0  0.939246  0
+H  H18  1  0.21780253  0.16990711  0.09421924  1  0.627059  0  0.328768  0.411577  0  0.872771  0
+H  H19  1  0.91424813  0.87352907  0.23735165  1  0.600172  0  0.329269  0.405312  0  0.873746  0
+H  H20  1  0.79733329  0.74786771  0.90406774  1  0.609209  0  0.328275  0.40919  0  0.874253  0
+H  H21  1  0.03193461  0.10586127  0.77038776  1  0.630307  0  0.328137  0.412708  0  0.871712  0
+H  H22  1  0.60128195  0.99213936  0.33260096  1  0.097606  0  0.109623  0.115352  0  0.99664  0
+H  H23  1  0.35148015  0.98953157  0.33102939  1  0.052029  0  0.10828  0.115053  0  0.996471  0
+H  H24  1  0.47858787  0.99027472  0.12908396  1  0.112202  0  0.116475  0.127256  0  0.976056  0
+H  H25  1  0.60343597  0.99580625  0.66390077  1  0.107339  0  0.109356  0.115673  0  0.996662  0
+H  H26  1  0.35345275  0.99247759  0.66991228  1  0.067472  0  0.108507  0.113927  0  0.996866  0
+H  H27  1  0.48458001  0.99788098  0.86955302  1  0.064332  0  0.116363  0.127331  0  0.976709  0
+H  H28  1  0.96984782  0.48220251  0.12987398  1  0.056319  0  0.116978  0.12845  0  0.974307  0
+H  H29  1  0.96724274  0.61067027  0.32968470  1  0.071963  0  0.107796  0.11169  0  0.999573  0
+H  H30  1  0.97174902  0.36368380  0.33572375  1  0.108796  0  0.109948  0.115  0  0.996828  0
+H  H31  1  0.97566077  0.48772245  0.86998483  1  0.058485  0  0.116957  0.127835  0  0.975157  0
+H  H32  1  0.97024873  0.61327726  0.66845115  1  0.083497  0  0.10821  0.112696  0  0.998767  0
+H  H33  1  0.97213302  0.36530425  0.66592767  1  0.073548  0  0.109816  0.11401  0  0.996364  0
+H  H34  1  0.88995994  0.36355815  0.56807356  1  0.082114  0  0.104243  0.103908  0  0.998078  0
+H  H35  1  0.04876387  0.61541344  0.56556521  1  0.057808  0  0.103861  0.103186  0  0.99895  0
+H  H36  1  0.04823092  0.61465335  0.43171688  1  0.053895  0  0.103576  0.103403  0  0.998683  0
+H  H37  1  0.88950166  0.36278043  0.43430544  1  0.056118  0  0.104306  0.10425  0  0.997913  0
+H  H38  1  0.55260251  0.91623102  0.56651909  1  0.053617  0  0.104387  0.103628  0  0.999038  0
+H  H39  1  0.39987629  0.06754165  0.56588658  1  0.060771  0  0.103922  0.103244  0  0.99928  0
+H  H40  1  0.39928875  0.06635163  0.43227265  1  0.026503  0  0.10407  0.104227  0  0.99851  0
+H  H41  1  0.55203394  0.91505254  0.43299525  1  0.057948  0  0.104332  0.104224  0  0.999162  0
+C  C42  1  0.97138907  0.75901965  0.11455322  1  1.657271  0  0.242702  0.70493  0  4.176546  0
+C  C43  1  0.76045928  0.99884147  0.87373905  1  1.669269  0  0.246627  0.703154  0  4.167008  0
+C  C44  1  0.98001747  0.76598789  0.88016708  1  1.649535  0  0.243162  0.703243  0  4.17578  0
+C  C45  1  0.75372371  0.99109654  0.11919004  1  1.68811  0  0.247226  0.703665  0  4.170128  0
+C  C46  1  0.96784339  0.20570618  0.12690788  1  1.665511  0  0.24821  0.707941  0  4.168879  0
+C  C47  1  0.20865822  0.99587047  0.88699792  1  1.681204  0  0.244916  0.706069  0  4.16851  0
+C  C48  1  0.97416090  0.21244497  0.87861652  1  1.655774  0  0.247422  0.707492  0  4.169942  0
+C  C49  1  0.20140632  0.98790734  0.11840758  1  1.661654  0  0.245715  0.706468  0  4.168394  0
+C  C50  1  0.54770836  0.99078449  0.22706285  1  0.081964  0  0.004889  0.138059  0  4.140631  0
+C  C51  1  0.54617325  0.99056899  0.30348960  1  -0.043308  0  -0.0739  -0.165149  0  3.883019  0
+C  C52  1  0.47624085  0.99068807  0.34191044  1  -0.036138  0  -0.003603  0.076059  0  4.040784  0
+C  C53  1  0.40717075  0.99087456  0.30261197  1  0.030029  0  -0.076078  -0.169358  0  3.886232  0
+C  C54  1  0.40747397  0.99046384  0.22613165  1  0.027293  0  0.002788  0.133928  0  4.142685  0
+C  C55  1  0.47797471  0.99047754  0.18824428  1  -0.006764  0  -0.067526  -0.160564  0  3.850722  0
+C  C56  1  0.55193569  0.99656213  0.77040769  1  0.045536  0  0.004115  0.138243  0  4.140034  0
+C  C57  1  0.54888365  0.99471657  0.69405607  1  0.0251  0  -0.073798  -0.165382  0  3.884731  0
+C  C58  1  0.47812380  0.99373565  0.65689573  1  -0.049103  0  -0.004184  0.075062  0  4.040385  0
+C  C59  1  0.40971545  0.99458203  0.69736593  1  0.024727  0  -0.075189  -0.168437  0  3.883283  0
+C  C60  1  0.41151352  0.99582277  0.77383402  1  0.099576  0  0.002921  0.136217  0  4.135578  0
+C  C61  1  0.48285424  0.99684399  0.81042471  1  -0.014658  0  -0.067211  -0.162298  0  3.84951  0
+C  C62  1  0.96917784  0.41436504  0.22913053  1  0.041033  0  0.004584  0.137431  0  4.137153  0
+C  C63  1  0.96972081  0.48360075  0.18901861  1  0.075518  0  -0.065573  -0.159983  0  3.845358  0
+C  C64  1  0.97006662  0.55469333  0.22562715  1  0.014354  0  0.002968  0.134108  0  4.136221  0
+C  C65  1  0.96921816  0.55586093  0.30210984  1  0.022479  0  -0.074393  -0.165357  0  3.886101  0
+C  C66  1  0.96933938  0.48735567  0.34259085  1  -0.011714  0  -0.003565  0.076562  0  4.039215  0
+C  C67  1  0.96977148  0.41708195  0.30551310  1  0.01077  0  -0.072475  -0.162941  0  3.882119  0
+C  C68  1  0.97230676  0.41803078  0.77177410  1  0.181991  0  0.004629  0.137162  0  4.138775  0
+C  C69  1  0.97425425  0.48810511  0.81084508  1  0.000592  0  -0.065241  -0.158632  0  3.845635  0
+C  C70  1  0.97450248  0.55874048  0.77317052  1  0.095675  0  0.001871  0.134518  0  4.138121  0
+C  C71  1  0.97213218  0.55866437  0.69672278  1  -0.014821  0  -0.074538  -0.167175  0  3.886908  0
+C  C72  1  0.97085158  0.48930191  0.65725277  1  -0.052488  0  -0.002786  0.078482  0  4.038851  0
+C  C73  1  0.97126383  0.41939400  0.69536869  1  -0.041951  0  -0.073152  -0.162853  0  3.880559  0
+C  C74  1  0.92578209  0.41856644  0.53840588  1  -0.035493  0  -0.088667  -0.124048  0  3.993213  0
+C  C75  1  0.96952609  0.48950453  0.57698786  1  0.026624  0  -0.007718  0.064481  0  4.006762  0
+C  C76  1  0.01251390  0.56014956  0.53700444  1  -0.064281  0  -0.089423  -0.124587  0  3.992695  0
+C  C77  1  0.01222453  0.55972166  0.46140775  1  -0.009925  0  -0.089578  -0.126289  0  3.994902  0
+C  C78  1  0.96895450  0.48861353  0.42286262  1  0.022203  0  -0.008355  0.06486  0  4.008808  0
+C  C79  1  0.92551718  0.41812597  0.46287162  1  -0.064675  0  -0.088557  -0.125061  0  3.993862  0
+C  C80  1  0.51969350  0.95029955  0.53735368  1  -0.066618  0  -0.089126  -0.12477  0  3.995346  0
+C  C81  1  0.47641174  0.99211330  0.57659470  1  -0.077471  0  -0.008981  0.064847  0  4.007668  0
+C  C82  1  0.43235805  0.03280435  0.53704523  1  -0.0445  0  -0.090346  -0.126015  0  3.994068  0
+C  C83  1  0.43202790  0.03212527  0.46144230  1  0.010004  0  -0.091041  -0.128591  0  3.994003  0
+C  C84  1  0.47570357  0.99072517  0.42222571  1  0.093663  0  -0.00865  0.06522  0  4.007627  0
+C  C85  1  0.51935413  0.94961392  0.46180294  1  0.017152  0  -0.089091  -0.125432  0  3.995535  0
+C  C86  1  0.34144193  0.99585343  0.81400808  1  -0.510976  0  -0.017349  -0.018186  0  4.071496  0
+C  C87  1  0.28140961  0.99607028  0.84849335  1  0.200019  0  -0.044755  -0.203487  0  3.955613  0
+C  C88  1  0.62474635  0.99832923  0.80639515  1  0.090052  0  -0.020877  -0.02893  0  4.076272  0
+C  C89  1  0.68767347  0.99955310  0.83631159  1  -0.359792  0  -0.038279  -0.188595  0  3.946647  0
+C  C90  1  0.33646379  0.98966326  0.18755862  1  -0.477875  0  -0.018862  -0.021251  0  4.076553  0
+C  C91  1  0.27520057  0.98894853  0.15496976  1  0.193423  0  -0.045089  -0.202273  0  3.958047  0
+C  C92  1  0.68162735  0.99208703  0.15805540  1  0.005574  0  -0.037082  -0.185556  0  3.947754  0
+C  C93  1  0.61961745  0.99156131  0.18960948  1  -0.272138  0  -0.021087  -0.030467  0  4.08047  0
+C  C94  1  0.97257135  0.28421986  0.83977343  1  -0.174089  0  -0.040737  -0.194347  0  3.950864  0
+C  C95  1  0.97246388  0.34628389  0.80879526  1  -0.121692  0  -0.019491  -0.025277  0  4.074767  0
+C  C96  1  0.97652289  0.63002801  0.81179138  1  -0.469589  0  -0.018416  -0.020842  0  4.076177  0
+C  C97  1  0.97861558  0.69185718  0.84409721  1  0.194024  0  -0.047067  -0.204907  0  3.961023  0
+C  C98  1  0.96762319  0.27863869  0.16420092  1  0.173003  0  -0.040122  -0.193278  0  3.951465  0
+C  C99  1  0.96857302  0.34181639  0.19343350  1  -0.454104  0  -0.019659  -0.025704  0  4.074838  0
+C  C100  1  0.97039053  0.62503214  0.18586600  1  -0.560521  0  -0.017653  -0.016353  0  4.072015  0
+C  C101  1  0.97091862  0.68587475  0.15235327  1  0.251226  0  -0.047321  -0.20828  0  3.960111  0
+O  O102  1  0.91345884  0.78637684  0.13117164  1  -1.180865  0  -0.339904  -0.620185  0  2.269333  0
+O  O103  1  0.02925666  0.79021749  0.06934571  1  -1.157321  0  -0.321902  -0.556239  0  2.24833  0
+O  O104  1  0.78951957  0.94330771  0.85588352  1  -1.147301  0  -0.324904  -0.564889  0  2.253132  0
+O  O105  1  0.78811442  0.05362895  0.92237586  1  -1.156701  0  -0.33842  -0.576437  0  2.263874  0
+O  O106  1  0.92339000  0.79440268  0.86239502  1  -1.173096  0  -0.332753  -0.617239  0  2.270876  0
+O  O107  1  0.03754088  0.79693035  0.92529855  1  -1.1574  0  -0.326855  -0.557206  0  2.251652  0
+O  O108  1  0.78130861  0.93395973  0.13501974  1  -1.148959  0  -0.324611  -0.564017  0  2.262371  0
+O  O109  1  0.78222069  0.04742204  0.07147549  1  -1.16093  0  -0.338025  -0.57508  0  2.263644  0
+O  O110  1  0.78220816  0.79383188  0.05966184  1  -1.219532  0  -0.638748  -0.891144  0  1.953983  0
+O  O111  1  0.90531788  0.91821631  0.21071550  1  -1.232539  0  -0.591934  -0.786993  0  2.054688  0
+O  O112  1  0.78662562  0.79543634  0.92355294  1  -1.230291  0  -0.597687  -0.791022  0  2.046006  0
+O  O113  1  0.92115757  0.93144458  0.78690760  1  -1.238878  0  -0.640907  -0.896997  0  1.948029  0
+O  O114  1  0.94099249  0.87966641  0.99598860  1  -1.213068  0  -0.758149  -1.078595  0  2.202267  0
+O  O115  1  0.82659677  0.93655337  0.99500304  1  -1.217305  0  -0.648397  -0.959747  0  2.305518  0
+O  O116  1  0.02194879  0.17485844  0.14643483  1  -1.168781  0  -0.334336  -0.595762  0  2.25832  0
+O  O117  1  0.91479376  0.17959178  0.07701568  1  -1.14502  0  -0.327053  -0.562404  0  2.262014  0
+O  O118  1  0.18243362  0.05481286  0.87256629  1  -1.167104  0  -0.334526  -0.593921  0  2.260973  0
+O  O119  1  0.17658159  0.93659290  0.93090892  1  -1.150165  0  -0.328571  -0.565442  0  2.248008  0
+O  O120  1  0.02961122  0.18294794  0.86016985  1  -1.16788  0  -0.328627  -0.600199  0  2.261023  0
+O  O121  1  0.92068678  0.18592631  0.92868386  1  -1.146568  0  -0.329266  -0.562785  0  2.261808  0
+O  O122  1  0.17420281  0.04581951  0.13382918  1  -1.17179  0  -0.329331  -0.599211  0  2.26128  0
+O  O123  1  0.16941172  0.92875534  0.07483883  1  -1.160396  0  -0.331741  -0.565939  0  2.251524  0
+O  O124  1  0.17042398  0.18173688  0.07549912  1  -1.244449  0  -0.59685  -0.789397  0  2.042057  0
+O  O125  1  0.03253773  0.04225232  0.21181159  1  -1.22931  0  -0.640724  -0.896488  0  1.943655  0
+O  O126  1  0.17059449  0.18641671  0.93837233  1  -1.234757  0  -0.642004  -0.896421  0  1.945095  0
+O  O127  1  0.04570076  0.05953624  0.78921629  1  -1.268035  0  -0.597846  -0.794398  0  2.034444  0
+O  O128  1  0.02954098  0.13957265  0.00425155  1  -1.238883  0  -0.646898  -0.952764  0  2.297235  0
+O  O129  1  0.08682656  0.02574455  0.00341060  1  -1.209977  0  -0.763183  -1.07383  0  2.225477  0
+O  O130  1  0.93612306  0.02235007  0.07877498  1  -1.210297  0  -0.760986  -1.066589  0  2.20164  0
+O  O131  1  0.03216582  0.94597139  0.89104802  1  -1.237149  0  -0.655389  -0.975858  0  2.364273  0
+O  O132  1  0.02203506  0.93634553  0.10866958  1  -1.240248  0  -0.655151  -0.971466  0  2.357866  0
+O  O133  1  0.94355885  0.02987493  0.92001760  1  -1.213523  0  -0.75986  -1.067649  0  2.193734  0

qmof_database/relaxed_structures/qmof-329a219.cif

@@ -0,0 +1,141 @@
+# generated using pymatgen
+data_MnH8C12(NO2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.02485169
+_cell_length_b   10.10940086
+_cell_length_c   13.62589669
+_cell_angle_alpha   89.99926482
+_cell_angle_beta   90.00098642
+_cell_angle_gamma   106.93494711
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH8C12(NO2)2
+_chemical_formula_sum   'Mn4 H32 C48 N8 O16'
+_cell_volume   1321.03775167
+_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
+Mn  Mn0  1  0.88117582  0.74803243  0.88923876  1  1.548049  4.505826  0.621333  0.953429  4.640017  2.439976  4.443
+Mn  Mn1  1  0.11882788  0.25197311  0.38923922  1  1.548149  4.505792  0.621355  0.953545  4.63998  2.43993  4.443
+Mn  Mn2  1  0.37339642  0.75131246  0.88679976  1  1.539834  4.512917  0.613418  0.942567  4.64018  2.433172  4.449
+Mn  Mn3  1  0.62659139  0.24869359  0.38680294  1  1.539745  4.513006  0.613425  0.94259  4.640259  2.432927  4.449
+H  H4  1  0.59399406  0.68259031  0.17237657  1  0.086215  0.000779  0.106702  0.111479  0.000338  1.023462  0.0
+H  H5  1  0.40599581  0.31741216  0.67239491  1  0.086109  0.000779  0.106723  0.111544  0.000338  1.023421  0.0
+H  H6  1  0.61184881  0.54628270  0.32266103  1  0.110486  0.001418  0.121893  0.093721  0.000653  0.979397  0.0
+H  H7  1  0.38815469  0.45373181  0.82267195  1  0.110437  0.001417  0.121876  0.093699  0.000652  0.979479  0.0
+H  H8  1  0.63728821  0.21200069  0.15769680  1  0.108616  0.001081  0.114821  0.080414  0.000479  1.043532  0.001
+H  H9  1  0.36272150  0.78800264  0.65769680  1  0.108626  0.001081  0.114785  0.080381  0.000479  1.043542  0.001
+H  H10  1  0.62768839  0.33625635  0.99941101  1  0.088313  0.001013  0.113757  0.124959  0.000478  0.977065  0.0
+H  H11  1  0.37231492  0.66372639  0.49941724  1  0.088386  0.001013  0.11376  0.124935  0.000478  0.977227  0.0
+H  H12  1  0.89543406  0.51618360  0.13183735  1  0.108506  0.00077  0.104812  0.112043  7.8e-05  1.037807  0.0
+H  H13  1  0.10456476  0.48380327  0.63184148  1  0.108692  0.00077  0.104809  0.112014  7.8e-05  1.037868  0.0
+H  H14  1  0.91613246  0.38814558  0.28703230  1  0.128136  0.00115  0.117718  0.088841  0.000349  1.065421  0.001
+H  H15  1  0.08387210  0.61185709  0.78702831  1  0.128313  0.00115  0.117756  0.088865  0.000349  1.065392  0.001
+H  H16  1  0.30223290  0.35528911  0.20398820  1  0.091024  0.001352  0.113958  0.080618  0.000524  1.022567  0.001
+H  H17  1  0.69776797  0.64472976  0.70398058  1  0.090922  0.001352  0.113955  0.080639  0.000524  1.022659  0.001
+H  H18  1  0.29416313  0.47779711  0.04347408  1  0.145496  0.000537  0.105463  0.118287  -0.000341  1.054494  0.0
+H  H19  1  0.70584607  0.52221061  0.54346482  1  0.145579  0.000537  0.105465  0.118337  -0.000341  1.054449  0.0
+H  H20  1  0.69402251  0.83362996  0.60155262  1  0.067034  0.000734  0.10894  0.114109  0.000294  1.015338  0.0
+H  H21  1  0.30598134  0.16636359  0.10156433  1  0.068037  0.000734  0.108928  0.114156  0.000294  1.015227  0.0
+H  H22  1  0.66758380  0.96621785  0.45101566  1  0.115069  0.001462  0.121579  0.094217  0.000644  0.994124  0.001
+H  H23  1  0.33241840  0.03377258  0.95102337  1  0.115258  0.001461  0.121525  0.094101  0.000643  0.994308  0.001
+H  H24  1  0.61488727  0.28977257  0.61610134  1  0.101961  0.000982  0.113903  0.07807  0.000369  1.053644  0.001
+H  H25  1  0.38511418  0.71021048  0.11610213  1  0.101789  0.000982  0.113956  0.078065  0.000369  1.05361  0.001
+H  H26  1  0.62206047  0.16386635  0.77431691  1  0.081103  0.001033  0.11412  0.125461  0.000485  0.976078  0.0
+H  H27  1  0.37792844  0.83611954  0.27431198  1  0.081149  0.001032  0.114145  0.125532  0.000485  0.976144  0.0
+H  H28  1  0.35687628  0.99152418  0.64219293  1  0.082295  0.000769  0.102215  0.106638  0.0001  1.048888  0.0
+H  H29  1  0.64313790  0.00849383  0.14221335  1  0.082308  0.000769  0.102258  0.106772  0.0001  1.048761  0.0
+H  H30  1  0.32711721  0.11381529  0.48785342  1  0.15128  0.001049  0.116707  0.089148  0.000189  1.06876  0.001
+H  H31  1  0.67289009  0.88622200  0.98786222  1  0.151184  0.00105  0.116583  0.088931  0.000189  1.068632  0.001
+H  H32  1  0.94746521  0.15250184  0.58243879  1  0.101354  0.00128  0.115578  0.082949  0.000554  1.012965  0.001
+H  H33  1  0.05252810  0.84748747  0.08246049  1  0.101518  0.001279  0.115592  0.082961  0.000554  1.012927  0.001
+H  H34  1  0.95782898  0.02117196  0.73802632  1  0.156762  0.000425  0.108489  0.124226  -0.000393  1.050079  0.0
+H  H35  1  0.04216818  0.97881054  0.23804808  1  0.157348  0.000425  0.108427  0.124078  -0.000393  1.050105  0.0
+C  C36  1  0.58674259  0.59035857  0.97898517  1  1.614724  0.028303  0.223616  0.578648  0.026713  4.218408  0.024
+C  C37  1  0.41327295  0.40964224  0.47899879  1  1.61483  0.028302  0.223664  0.578727  0.026709  4.218583  0.024
+C  C38  1  0.60565987  0.51854763  0.07302251  1  0.011712  0.009545  0.011381  0.026124  0.006659  3.93455  0.005
+C  C39  1  0.39435684  0.48145181  0.57302369  1  0.011143  0.009546  0.011291  0.02613  0.006658  3.934621  0.005
+C  C40  1  0.60285475  0.57811302  0.16562969  1  -0.053977  0.003913  -0.080497  -0.156154  0.002681  3.94953  0.002
+C  C41  1  0.39714726  0.42188688  0.66564029  1  -0.053884  0.003914  -0.080425  -0.156183  0.002682  3.949587  0.002
+C  C42  1  0.61270440  0.50283020  0.24945653  1  0.486127  0.006409  0.053691  0.099923  0.004782  3.943821  0.004
+C  C43  1  0.38727152  0.49716167  0.74946481  1  0.485775  0.006412  0.053521  0.099786  0.004783  3.943916  0.004
+C  C44  1  0.62667845  0.31619012  0.15715241  1  0.464693  0.005851  0.048197  0.085939  0.004468  3.965763  0.003
+C  C45  1  0.37332018  0.68381284  0.65715355  1  0.464184  0.005853  0.04819  0.085886  0.004469  3.965762  0.003
+C  C46  1  0.62087603  0.38537029  0.06969797  1  -0.043424  0.0041  -0.079256  -0.153308  0.002892  3.951166  0.002
+C  C47  1  0.37912140  0.61462443  0.56970353  1  -0.043321  0.004101  -0.079184  -0.153202  0.002893  3.951366  0.002
+C  C48  1  0.08281061  0.58142442  0.98264127  1  1.599042  0.031057  0.227739  0.593602  0.029358  4.172683  0.026
+C  C49  1  0.91717432  0.41857734  0.48264423  1  1.599413  0.031037  0.227806  0.594127  0.029341  4.172831  0.026
+C  C50  1  0.09227475  0.50398755  0.07556746  1  -0.093724  0.008751  0.000303  0.007286  0.006278  3.954018  0.004
+C  C51  1  0.90771835  0.49599773  0.57556025  1  -0.093586  0.008748  0.000303  0.007323  0.006274  3.954205  0.004
+C  C52  1  0.98566438  0.47954787  0.14518107  1  0.032311  0.005968  -0.081157  -0.139868  0.004155  3.946695  0.003
+C  C53  1  0.01433103  0.52044385  0.64518298  1  0.032624  0.005972  -0.081153  -0.139873  0.004159  3.946323  0.003
+C  C54  1  0.99703947  0.40880232  0.23077879  1  0.438257  0.006558  0.046969  0.090097  0.004959  3.916968  0.004
+C  C55  1  0.00294958  0.59119945  0.73077766  1  0.43779  0.006557  0.047032  0.090181  0.004958  3.916851  0.004
+C  C56  1  0.21251450  0.38976951  0.18373266  1  0.458462  0.007442  0.04553  0.090921  0.005572  3.95026  0.004
+C  C57  1  0.78748386  0.61023006  0.68371990  1  0.458594  0.007442  0.045643  0.090838  0.005572  3.950175  0.004
+C  C58  1  0.20780911  0.45702041  0.09536747  1  -0.018634  0.004612  -0.086491  -0.159805  0.003313  3.961141  0.003
+C  C59  1  0.79219798  0.54297844  0.59535616  1  -0.019336  0.004613  -0.08664  -0.160021  0.003314  3.961357  0.003
+C  C60  1  0.66849731  0.91193628  0.79387777  1  1.613797  0.027651  0.229779  0.588775  0.025848  4.187814  0.024
+C  C61  1  0.33150059  0.08805174  0.29387515  1  1.613966  0.027639  0.229761  0.58875  0.025838  4.188026  0.024
+C  C62  1  0.65802307  0.98789288  0.70041926  1  -0.043131  0.009202  0.010683  0.021791  0.006398  3.950489  0.005
+C  C63  1  0.34198664  0.01210278  0.20043073  1  -0.043251  0.009208  0.010781  0.021936  0.006401  3.950357  0.005
+C  C64  1  0.67284488  0.93294642  0.60813432  1  0.020909  0.003934  -0.080565  -0.160478  0.002821  3.973346  0.002
+C  C65  1  0.32716205  0.06704306  0.10813773  1  0.019978  0.003933  -0.080545  -0.160512  0.002819  3.973212  0.002
+C  C66  1  0.65980339  0.00667845  0.52427198  1  0.465561  0.00701  0.052378  0.094575  0.005321  3.943254  0.004
+C  C67  1  0.34018874  0.99331149  0.02427459  1  0.46573  0.007013  0.052399  0.094655  0.005324  3.943383  0.004
+C  C68  1  0.62962267  0.18728568  0.61666924  1  0.479067  0.005795  0.046645  0.084258  0.00444  3.960197  0.003
+C  C69  1  0.37037270  0.81270842  0.11667398  1  0.479262  0.0058  0.046603  0.084327  0.004444  3.959868  0.003
+C  C70  1  0.63499564  0.11779878  0.70394166  1  -0.026325  0.004519  -0.078867  -0.150088  0.003195  3.95139  0.003
+C  C71  1  0.36499358  0.88218692  0.20395006  1  -0.026786  0.00452  -0.078902  -0.150229  0.003195  3.951229  0.003
+C  C72  1  0.17270226  0.91821707  0.79441845  1  1.590191  0.031971  0.222508  0.582213  0.030034  4.191431  0.027
+C  C73  1  0.82729777  0.08179048  0.29443091  1  1.591764  0.031972  0.222458  0.582024  0.030032  4.191415  0.027
+C  C74  1  0.15886014  0.99615949  0.70213415  1  -0.017996  0.008977  -0.000194  0.007542  0.006487  3.943888  0.004
+C  C75  1  0.84114572  0.00384422  0.20215562  1  -0.019757  0.008973  -0.000198  0.007541  0.006484  3.943869  0.004
+C  C76  1  0.26350163  0.02363068  0.63063893  1  -0.103408  0.005584  -0.086538  -0.15179  0.003761  3.967326  0.003
+C  C77  1  0.73650647  0.97638418  0.13065694  1  -0.103594  0.005586  -0.08664  -0.152153  0.003763  3.967504  0.003
+C  C78  1  0.24817489  0.09350410  0.54552043  1  0.468053  0.005967  0.042016  0.08129  0.004553  3.936932  0.004
+C  C79  1  0.75184002  0.90652530  0.04553417  1  0.467411  0.005964  0.042244  0.08179  0.004547  3.936802  0.004
+C  C80  1  0.03604344  0.11395511  0.59833167  1  0.459078  0.007198  0.04976  0.097589  0.005329  3.935439  0.004
+C  C81  1  0.96395074  0.88603609  0.09835341  1  0.457407  0.007196  0.049847  0.097535  0.005325  3.93542  0.004
+C  C82  1  0.04274467  0.04320645  0.68504928  1  -0.008975  0.004851  -0.079828  -0.143028  0.00343  3.928815  0.003
+C  C83  1  0.95725015  0.95679093  0.18506585  1  -0.007999  0.004851  -0.079829  -0.142774  0.003431  3.928851  0.003
+N  N84  1  0.62194012  0.37256514  0.24619872  1  -1.262352  0.050652  -0.310844  -0.245926  0.035727  3.46982  0.02
+N  N85  1  0.37805610  0.62743977  0.74620561  1  -1.26162  0.050655  -0.31073  -0.245793  0.035729  3.469566  0.02
+N  N86  1  0.10876217  0.36462574  0.25024665  1  -1.24814  0.052528  -0.316195  -0.237738  0.035809  3.490441  0.019
+N  N87  1  0.89123723  0.63538332  0.75024595  1  -1.247936  0.052526  -0.316247  -0.237704  0.035815  3.490378  0.019
+N  N88  1  0.63960094  0.13261492  0.52770661  1  -1.257366  0.052145  -0.312552  -0.239903  0.036622  3.471669  0.021
+N  N89  1  0.36040005  0.86737427  0.02770483  1  -1.257443  0.052155  -0.312541  -0.239916  0.03662  3.471282  0.021
+N  N90  1  0.13616739  0.13869265  0.52902958  1  -1.255665  0.051193  -0.314511  -0.244648  0.035118  3.481902  0.018
+N  N91  1  0.86383279  0.86132005  0.02904150  1  -1.254534  0.051182  -0.31463  -0.244821  0.035124  3.481955  0.018
+O  O92  1  0.47658052  0.62862978  0.97528913  1  -1.197695  0.063754  -0.297276  -0.555848  0.046988  2.362276  0.032
+O  O93  1  0.52342472  0.37136253  0.47530670  1  -1.197337  0.063767  -0.297318  -0.555869  0.04699  2.36263  0.032
+O  O94  1  0.67583566  0.60185883  0.91149360  1  -1.18836  0.053832  -0.306627  -0.558874  0.037189  2.320043  0.02
+O  O95  1  0.32418064  0.39813562  0.41150181  1  -1.188224  0.053808  -0.306609  -0.558926  0.037188  2.319862  0.02
+O  O96  1  0.97353285  0.61900346  0.97220185  1  -1.193936  0.076299  -0.302612  -0.554335  0.055657  2.358409  0.041
+O  O97  1  0.02644648  0.38099311  0.47219108  1  -1.19389  0.076307  -0.302773  -0.554819  0.055669  2.358319  0.041
+O  O98  1  0.18335003  0.60174509  0.92188910  1  -1.214542  0.063757  -0.313593  -0.567251  0.044619  2.377405  0.027
+O  O99  1  0.81664749  0.39825679  0.42189321  1  -1.214913  0.063755  -0.313489  -0.567288  0.044619  2.37766  0.027
+O  O100  1  0.77618015  0.87175429  0.80271769  1  -1.187762  0.061864  -0.289587  -0.540501  0.045778  2.346905  0.031
+O  O101  1  0.22383571  0.12827112  0.30270159  1  -1.187655  0.061863  -0.289797  -0.540661  0.045779  2.346656  0.031
+O  O102  1  0.57096871  0.89814086  0.85604414  1  -1.195396  0.057759  -0.309145  -0.558967  0.040331  2.3582  0.022
+O  O103  1  0.42901160  0.10184686  0.35604922  1  -1.195614  0.057747  -0.309004  -0.558943  0.040321  2.358517  0.022
+O  O104  1  0.28416632  0.88220602  0.80132602  1  -1.197487  0.076838  -0.308186  -0.567958  0.056341  2.37027  0.042
+O  O105  1  0.71584198  0.11780583  0.30133307  1  -1.197463  0.076822  -0.308106  -0.567793  0.056335  2.370375  0.042
+O  O106  1  0.07667677  0.89663740  0.85830292  1  -1.205203  0.059633  -0.312085  -0.565259  0.041368  2.335717  0.024
+O  O107  1  0.92331186  0.10336286  0.35832886  1  -1.2053  0.059629  -0.312102  -0.565245  0.041361  2.335441  0.024

qmof_database/relaxed_structures/qmof-3a36b27.cif

@@ -0,0 +1,97 @@
+# generated using pymatgen
+data_CdH8C10S2(NO)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   3.80790628
+_cell_length_b   7.98466048
+_cell_length_c   18.60169475
+_cell_angle_alpha   90.00283972
+_cell_angle_beta   89.99896549
+_cell_angle_gamma   92.62356607
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH8C10S2(NO)2
+_chemical_formula_sum   'Cd2 H16 C20 S4 N4 O4'
+_cell_volume   564.98870215
+_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  0.00001504  0.50004495  0.49999701  1  0  0.83066  0  2.064868  0  0  0.677102  0  2.522332  0  0  0.725321  0  2.484138  0  0  0.560289  0.642707  0  2.549088  0
+Cd  Cd1  1  0.50004731  0.99997922  0.00000292  1  0  0.830711  0  2.065089  0  0  0.677128  0  2.522565  0  0  0.725344  0  2.484366  0  0  0.560274  0.642731  0  2.549322  0
+H  H2  1  0.77817983  0.92784767  0.44801457  1  0  0.121545  0  0.949766  0  0  0.125041  0  1.019035  0  0  0.129907  0  1.01395  0  0  0.125765  0.121513  0  1.022728  0
+H  H3  1  0.72179389  0.57216622  0.94801239  1  0  0.121518  0  0.949572  0  0  0.124995  0  1.018904  0  0  0.129862  0  1.013818  0  0  0.125725  0.121465  0  1.022596  0
+H  H4  1  0.22184038  0.07219840  0.55199135  1  0  0.121573  0  0.949689  0  0  0.12512  0  1.018983  0  0  0.129991  0  1.013889  0  0  0.125799  0.121589  0  1.022676  0
+H  H5  1  0.27818383  0.42779588  0.05197740  1  0  0.121789  0  0.949532  0  0  0.125318  0  1.018806  0  0  0.130186  0  1.013713  0  0  0.125841  0.121786  0  1.022501  0
+H  H6  1  0.50051483  0.81119263  0.33475496  1  0  0.108669  0  0.963251  0  0  0.120207  0  1.02005  0  0  0.12322  0  1.019648  0  0  0.100413  0.118094  0  1.020473  0
+H  H7  1  0.99947370  0.68877605  0.83474856  1  0  0.108637  0  0.963201  0  0  0.120177  0  1.020013  0  0  0.123195  0  1.019594  0  0  0.100376  0.118064  0  1.020434  0
+H  H8  1  0.49950201  0.18884592  0.66524935  1  0  0.108457  0  0.963265  0  0  0.119991  0  1.020087  0  0  0.123001  0  1.01969  0  0  0.100282  0.117878  0  1.02051  0
+H  H9  1  0.00048639  0.31116725  0.16524285  1  0  0.108517  0  0.963378  0  0  0.120107  0  1.020133  0  0  0.123122  0  1.019725  0  0  0.100367  0.117982  0  1.020569  0
+H  H10  1  0.27079592  0.01745046  0.24307639  1  0  0.088899  0  0.987997  0  0  0.095755  0  1.059899  0  0  0.098878  0  1.057344  0  0  0.09215  0.093493  0  1.061729  0
+H  H11  1  0.22923589  0.48255841  0.74307959  1  0  0.088874  0  0.987607  0  0  0.095728  0  1.059549  0  0  0.098862  0  1.056973  0  0  0.092034  0.093469  0  1.061369  0
+H  H12  1  0.72916014  0.98261071  0.75692846  1  0  0.088967  0  0.988219  0  0  0.095887  0  1.060003  0  0  0.09903  0  1.057425  0  0  0.092226  0.093571  0  1.06189  0
+H  H13  1  0.77069156  0.51739997  0.25690590  1  0  0.088724  0  0.987953  0  0  0.095763  0  1.059696  0  0  0.098887  0  1.057139  0  0  0.092095  0.093496  0  1.061521  0
+H  H14  1  0.29730194  0.32017071  0.27447377  1  0  0.107294  0  0.967877  0  0  0.11953  0  1.028266  0  0  0.121931  0  1.028314  0  0  0.102476  0.117833  0  1.02838  0
+H  H15  1  0.20278997  0.17980684  0.77446358  1  0  0.107473  0  0.967854  0  0  0.11963  0  1.028298  0  0  0.122038  0  1.028349  0  0  0.102481  0.117938  0  1.028406  0
+H  H16  1  0.70267988  0.67985909  0.72554721  1  0  0.107298  0  0.967509  0  0  0.119464  0  1.028028  0  0  0.121859  0  1.028073  0  0  0.102363  0.117769  0  1.028142  0
+H  H17  1  0.79717174  0.82015276  0.22552836  1  0  0.107382  0  0.967489  0  0  0.119528  0  1.027976  0  0  0.121925  0  1.028025  0  0  0.102534  0.117834  0  1.028092  0
+C  C18  1  0.66178189  0.00580849  0.40719868  1  0  0.033188  0  3.588586  0  0  -0.010126  0  3.85409  0  0  -0.000385  0  3.863519  0  0  0.037357  -0.016362  0  3.84789  0
+C  C19  1  0.83822179  0.49418041  0.90719682  1  0  0.033429  0  3.588211  0  0  -0.009856  0  3.853729  0  0  -0.000117  0  3.863164  0  0  0.037456  -0.016097  0  3.847533  0
+C  C20  1  0.33822419  0.99422756  0.59280832  1  0  0.03326  0  3.58861  0  0  -0.01027  0  3.854378  0  0  -0.000525  0  3.863798  0  0  0.037277  -0.016508  0  3.848181  0
+C  C21  1  0.16180470  0.50577037  0.09279674  1  0  0.033051  0  3.588656  0  0  -0.010439  0  3.854415  0  0  -0.000697  0  3.863842  0  0  0.037223  -0.016666  0  3.848205  0
+C  C22  1  0.51348730  0.94606808  0.34399843  1  0  -0.118094  0  3.778026  0  0  -0.128311  0  4.030824  0  0  -0.134983  0  4.049478  0  0  -0.093498  -0.124177  0  4.018233  0
+C  C23  1  0.98653600  0.55391425  0.84399856  1  0  -0.118106  0  3.778034  0  0  -0.128405  0  4.030905  0  0  -0.135074  0  4.049555  0  0  -0.093515  -0.124263  0  4.018304  0
+C  C24  1  0.48651065  0.05396548  0.65600964  1  0  -0.117832  0  3.778127  0  0  -0.128007  0  4.031034  0  0  -0.134683  0  4.049699  0  0  -0.093373  -0.123865  0  4.018424  0
+C  C25  1  0.01344659  0.44604408  0.15598962  1  0  -0.117876  0  3.777952  0  0  -0.128127  0  4.030877  0  0  -0.134802  0  4.049536  0  0  -0.093438  -0.123982  0  4.018277  0
+C  C26  1  0.38342381  0.05903942  0.29428104  1  0  -0.033919  0  3.77511  0  0  -0.057392  0  4.033433  0  0  -0.051983  0  4.049794  0  0  -0.089032  -0.060343  0  4.021879  0
+C  C27  1  0.11663192  0.44093306  0.79429518  1  0  -0.03373  0  3.774457  0  0  -0.05714  0  4.0327  0  0  -0.051734  0  4.04906  0  0  -0.088697  -0.060102  0  4.021166  0
+C  C28  1  0.61656164  0.94100041  0.70572758  1  0  -0.033953  0  3.775634  0  0  -0.057502  0  4.033944  0  0  -0.052109  0  4.0503  0  0  -0.089008  -0.060413  0  4.022409  0
+C  C29  1  0.88329803  0.55902406  0.20569946  1  0  -0.033601  0  3.775196  0  0  -0.057194  0  4.033452  0  0  -0.051785  0  4.049816  0  0  -0.088745  -0.060142  0  4.021896  0
+C  C30  1  0.39955407  0.22822341  0.31117146  1  0  -0.14886  0  3.747092  0  0  -0.164108  0  3.999131  0  0  -0.171839  0  4.019675  0  0  -0.096272  -0.159393  0  3.985344  0
+C  C31  1  0.10055769  0.27174482  0.81117802  1  0  -0.149009  0  3.746993  0  0  -0.164346  0  3.999061  0  0  -0.172088  0  4.019613  0  0  -0.096305  -0.159632  0  3.985288  0
+C  C32  1  0.60044951  0.77181389  0.68883501  1  0  -0.148733  0  3.746888  0  0  -0.164057  0  3.998852  0  0  -0.171779  0  4.019399  0  0  -0.096106  -0.159337  0  3.985054  0
+C  C33  1  0.89942753  0.72818718  0.18881338  1  0  -0.148815  0  3.747597  0  0  -0.164147  0  3.999802  0  0  -0.17187  0  4.020335  0  0  -0.096375  -0.159436  0  3.986019  0
+C  C34  1  0.54227113  0.28894878  0.37623196  1  0  0.147134  0  3.732525  0  0  0.133905  0  4.006426  0  0  0.146434  0  4.023584  0  0  0.093116  0.125665  0  3.994877  0
+C  C35  1  0.95782484  0.21107261  0.87623155  1  0  0.147048  0  3.73261  0  0  0.134031  0  4.006212  0  0  0.14656  0  4.023369  0  0  0.093054  0.125776  0  3.994693  0
+C  C36  1  0.45777746  0.71109225  0.62377396  1  0  0.14682  0  3.733588  0  0  0.134003  0  4.006876  0  0  0.146535  0  4.024035  0  0  0.093111  0.125752  0  3.995348  0
+C  C37  1  0.04221302  0.78888693  0.12376846  1  0  0.146891  0  3.733486  0  0  0.133903  0  4.006973  0  0  0.146436  0  4.024121  0  0  0.093191  0.125658  0  3.995441  0
+S  S38  1  0.54287529  0.49968296  0.39724987  1  0  -0.415482  0  2.246401  0  0  -0.371111  0  2.607239  0  0  -0.392564  0  2.600158  0  0  -0.186422  -0.356024  0  2.612764  0
+S  S39  1  0.95720281  0.00030717  0.89725927  1  0  -0.415656  0  2.24585  0  0  -0.371289  0  2.606409  0  0  -0.392748  0  2.599331  0  0  -0.18656  -0.356188  0  2.611926  0
+S  S40  1  0.45719481  0.50036307  0.60274154  1  0  -0.415493  0  2.246838  0  0  -0.371211  0  2.607327  0  0  -0.392669  0  2.600249  0  0  -0.186566  -0.35612  0  2.612858  0
+S  S41  1  0.04284781  0.99964861  0.10274235  1  0  -0.415633  0  2.246151  0  0  -0.371289  0  2.606765  0  0  -0.392745  0  2.599677  0  0  -0.18658  -0.356197  0  2.612299  0
+N  N42  1  0.67819997  0.17286949  0.42311820  1  0  0.216  0  3.642755  0  0  0.268689  0  3.902828  0  0  0.266573  0  3.924335  0  0  -0.117868  0.269445  0  3.888123  0
+N  N43  1  0.82184717  0.32712007  0.92311526  1  0  0.215964  0  3.643048  0  0  0.268563  0  3.903121  0  0  0.266445  0  3.924623  0  0  -0.117867  0.269322  0  3.888429  0
+N  N44  1  0.32183349  0.82717783  0.57689310  1  0  0.215931  0  3.643496  0  0  0.268535  0  3.903601  0  0  0.266416  0  3.925111  0  0  -0.117923  0.269295  0  3.888905  0
+N  N45  1  0.17817943  0.67283196  0.07688797  1  0  0.216085  0  3.643028  0  0  0.268729  0  3.903089  0  0  0.266605  0  3.924592  0  0  -0.117847  0.269484  0  3.888395  0
+O  O46  1  0.82365920  0.21799631  0.48522881  1  0  -0.521745  0  1.824088  0  0  -0.470702  0  2.069461  0  0  -0.497926  0  2.070742  0  0  -0.248355  -0.451167  0  2.067903  0
+O  O47  1  0.67634298  0.28201216  0.98522505  1  0  -0.521752  0  1.824237  0  0  -0.470636  0  2.069552  0  0  -0.497857  0  2.07083  0  0  -0.248307  -0.451102  0  2.067998  0
+O  O48  1  0.17635388  0.78205729  0.51477927  1  0  -0.521638  0  1.824479  0  0  -0.470462  0  2.069724  0  0  -0.497686  0  2.071005  0  0  -0.248215  -0.450931  0  2.068175  0
+O  O49  1  0.32364048  0.71795495  0.01476743  1  0  -0.521859  0  1.823932  0  0  -0.470699  0  2.069083  0  0  -0.497916  0  2.070353  0  0  -0.248404  -0.451163  0  2.067534  0

qmof_database/relaxed_structures/qmof-3a578f8.cif

@@ -0,0 +1,177 @@
+# generated using pymatgen
+data_ZnH7C11BrO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   18.73973388
+_cell_length_b   18.71704383
+_cell_length_c   18.67381837
+_cell_angle_alpha   109.64630443
+_cell_angle_beta   109.13792687
+_cell_angle_gamma   109.64152648
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH7C11BrO4
+_chemical_formula_sum   'Zn6 H42 C66 Br6 O24'
+_cell_volume   5041.25437397
+_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
+Zn  Zn0  1  0.05076550  0.49546740  0.05792031  1  1.306442  0  0.717069  0.948941  0  2.155909  0
+Zn  Zn1  1  0.93080179  0.49747565  0.92991906  1  1.311078  0  0.720057  0.958231  0  2.126789  0
+Zn  Zn2  1  0.93334263  0.93709829  0.50431253  1  1.298934  0  0.717703  0.948055  0  2.128588  0
+Zn  Zn3  1  0.05987982  0.06485629  0.50913832  1  1.305087  0  0.717474  0.946059  0  2.168012  0
+Zn  Zn4  1  0.50270322  0.93460169  0.93936336  1  1.303408  0  0.719887  0.943654  0  2.147812  0
+Zn  Zn5  1  0.49937448  0.05956476  0.06203429  1  1.309568  0  0.721465  0.949035  0  2.156275  0
+H  H6  1  0.89926432  0.20934878  0.62959467  1  0.081417  0  0.093814  0.085996  0  1.013027  0
+H  H7  1  0.34515797  0.93491295  0.15964692  1  0.055916  0  0.098636  0.110134  0  0.977965  0
+H  H8  1  0.27723730  0.77240703  0.18058523  1  0.051999  0  0.099138  0.111316  0  0.978707  0
+H  H9  1  0.21836025  0.82646630  0.15540077  1  0.03051  0  0.092137  0.098137  0  1.002286  0
+H  H10  1  0.97297056  0.59579744  0.26124730  1  0.096314  0  0.112294  0.118541  0  0.978271  0
+H  H11  1  0.94904642  0.69698722  0.36362982  1  0.099686  0  0.106535  0.115122  0  0.986323  0
+H  H12  1  0.10030238  0.83442025  0.17738758  1  0.096255  0  0.102655  0.10086  0  0.982852  0
+H  H13  1  0.68343410  0.34565343  0.94507258  1  0.069997  0  0.111986  0.11803  0  0.980956  0
+H  H14  1  0.05904077  0.36284053  0.77153001  1  0.063782  0  0.101218  0.088957  0  0.984766  0
+H  H15  1  0.58220115  0.22311192  0.94905179  1  0.078868  0  0.109276  0.113617  0  0.984264  0
+H  H16  1  0.80183899  0.09939564  0.99066423  1  0.079565  0  0.09735  0.079335  0  0.987288  0
+H  H17  1  0.86990218  0.18722903  0.89810783  1  0.09141  0  0.105194  0.103324  0  0.974039  0
+H  H18  1  0.92279600  0.09687919  0.28645848  1  0.098168  0  0.104634  0.115867  0  1.003028  0
+H  H19  1  0.61392864  0.03406529  0.32589621  1  0.062261  0  0.099117  0.124714  0  0.985928  0
+H  H20  1  0.56586503  0.92615796  0.23575121  1  0.039766  0  0.098097  0.119235  0  0.981072  0
+H  H21  1  0.13264108  0.25555730  0.78599160  1  0.058464  0  0.097513  0.091469  0  1.01211  0
+H  H22  1  0.30465404  0.12156803  0.92171736  1  0.110233  0  0.108889  0.117668  0  0.992937  0
+H  H23  1  0.37527156  0.92723809  0.70065713  1  0.077192  0  0.103676  0.137579  0  0.96556  0
+H  H24  1  0.28487337  0.84193647  0.69054380  1  0.086085  0  0.103245  0.136706  0  0.969385  0
+H  H25  1  0.91755463  0.08782422  0.76862341  1  0.073166  0  0.097751  0.093514  0  0.989085  0
+H  H26  1  0.84514251  0.19703842  0.75220406  1  0.071833  0  0.098038  0.08699  0  0.994453  0
+H  H27  1  0.11856598  0.59779261  0.82917001  1  0.067021  0  0.106995  0.111398  0  0.989629  0
+H  H28  1  0.24972234  0.69992298  0.83709888  1  0.073432  0  0.107377  0.112095  0  0.99063  0
+H  H29  1  0.40533299  0.88286159  0.18721118  1  0.065472  0  0.095192  0.102002  0  0.999272  0
+H  H30  1  0.16161795  0.95666340  0.32914028  1  0.0557  0  0.093833  0.138206  0  0.985748  0
+H  H31  1  0.12199870  0.99906125  0.26195781  1  0.047707  0  0.093579  0.14017  0  0.984977  0
+H  H32  1  0.09976140  0.00708617  0.34954333  1  0.077953  0  0.09214  0.149122  0  1.007157  0
+H  H33  1  0.78573169  0.00392007  0.84818232  1  0.023459  0  0.091321  0.124278  0  0.994866  0
+H  H34  1  0.68076871  0.97395810  0.83898991  1  0.0584  0  0.09274  0.135376  0  0.999766  0
+H  H35  1  0.71783814  0.03730951  0.79284797  1  0.021557  0  0.089409  0.119997  0  0.999374  0
+H  H36  1  0.76558600  0.07631383  0.09518876  1  0.057914  0  0.091533  0.136005  0  1.012288  0
+H  H37  1  0.82846103  0.18325440  0.18769980  1  0.048602  0  0.097159  0.138058  0  0.981285  0
+H  H38  1  0.87855414  0.11955088  0.16616139  1  0.032795  0  0.093622  0.13165  0  1.000925  0
+H  H39  1  0.64232247  0.83643776  0.25186837  1  0.01575  0  0.097443  0.141889  0  0.976415  0
+H  H40  1  0.72082018  0.86749632  0.35796493  1  0.081177  0  0.091849  0.1467  0  1.003445  0
+H  H41  1  0.61299919  0.84655005  0.33522505  1  0.036259  0  0.091001  0.13531  0  0.992534  0
+H  H42  1  0.12396448  0.10539628  0.78301880  1  0.044349  0  0.099754  0.147178  0  0.97637  0
+H  H43  1  0.22687465  0.18972355  0.87694682  1  0.05784  0  0.097342  0.134605  0  0.996156  0
+H  H44  1  0.20035600  0.18221759  0.77299483  1  0.053168  0  0.096503  0.136684  0  1.003476  0
+H  H45  1  0.10956121  0.18581865  0.91678773  1  0.016341  0  0.086026  0.117615  0  1.016922  0
+H  H46  1  0.15471072  0.30190104  0.97385265  1  0.024932  0  0.090174  0.131525  0  0.992029  0
+H  H47  1  0.05828409  0.23222892  0.96729308  1  0.057543  0  0.077533  0.114732  0  1.057405  0
+C  C48  1  0.08884025  0.60670421  0.96730386  1  1.562641  0  0.22431  0.618803  0  4.133836  0
+C  C49  1  0.94943826  0.14919064  0.76935677  1  -0.049967  0  -0.080754  -0.114006  0  3.632141  0
+C  C50  1  0.90901667  0.20857935  0.75947772  1  -0.040768  0  -0.07679  -0.065882  0  3.656103  0
+C  C51  1  0.99829315  0.29208722  0.83775838  1  0.020795  0  -0.009872  -0.071924  0  3.636359  0
+C  C52  1  0.22930862  0.74782370  0.04440166  1  -0.006358  0  -0.006955  0.051624  0  3.889376  0
+C  C53  1  0.16192630  0.67091474  0.96697864  1  -0.003752  0  -0.005039  -0.052678  0  3.957638  0
+C  C54  1  0.17030198  0.65640790  0.89173291  1  0.015646  0  -0.084032  -0.110141  0  3.979944  0
+C  C55  1  0.24421549  0.71437273  0.89605184  1  -0.013592  0  -0.081287  -0.09548  0  3.977365  0
+C  C56  1  0.31169334  0.79254894  0.97476391  1  -0.023025  0  -0.015757  -0.079934  0  3.983533  0
+C  C57  1  0.30051624  0.80795317  0.04770747  1  -0.018574  0  -0.004196  0.064089  0  3.885089  0
+C  C58  1  0.34120783  0.87123847  0.14446442  1  -0.041192  0  -0.150036  -0.194814  0  3.878742  0
+C  C59  1  0.00666745  0.36914972  0.90512782  1  1.498274  0  0.21693  0.60651  0  4.144042  0
+C  C60  1  0.26090627  0.80252054  0.14099778  1  -0.028197  0  -0.15058  -0.194319  0  3.872025  0
+C  C61  1  0.00753064  0.75005423  0.20185230  1  0.016232  0  -0.008735  0.029663  0  3.908946  0
+C  C62  1  0.00006717  0.67248052  0.19961031  1  -0.023076  0  -0.000777  -0.03064  0  3.926663  0
+C  C63  1  0.97989664  0.65577400  0.26058286  1  -0.04306  0  -0.074608  -0.096693  0  3.94648  0
+C  C64  1  0.96735732  0.71344836  0.31921405  1  0.006302  0  -0.074815  -0.085602  0  3.959418  0
+C  C65  1  0.98023244  0.79393272  0.32448196  1  0.024568  0  -0.006577  -0.044815  0  3.941757  0
+C  C66  1  0.00122208  0.81022000  0.26431705  1  -0.01765  0  -0.005204  -6.8e-05  0  3.878629  0
+C  C67  1  0.02424621  0.87749974  0.23555233  1  0.040454  0  0.011333  0.18741  0  3.698305  0
+C  C68  1  0.03294295  0.80873980  0.16507544  1  -0.025288  0  -0.070688  -0.053425  0  3.737966  0
+C  C69  1  0.78889639  0.23095751  0.94722539  1  -0.029449  0  -0.012644  0.004829  0  3.922329  0
+C  C70  1  0.84406830  0.37905249  0.95975338  1  1.554416  0  0.220434  0.610079  0  4.14704  0
+C  C71  1  0.77570817  0.30049394  0.94902304  1  -0.003376  0  -0.003576  -0.036087  0  3.951755  0
+C  C72  1  0.69707995  0.29337972  0.94481196  1  0.01171  0  -0.079049  -0.104691  0  3.967357  0
+C  C73  1  0.63905420  0.22334681  0.94513235  1  0.018036  0  -0.075355  -0.084959  0  3.961322  0
+C  C74  1  0.65231822  0.15268584  0.94155200  1  -0.000685  0  -0.011021  -0.062802  0  3.969017  0
+C  C75  1  0.72686274  0.15699157  0.93878157  1  -0.03398  0  0.000705  0.032182  0  3.869917  0
+C  C76  1  0.77863814  0.10951149  0.93470144  1  0.01537  0  -0.07791  0.006796  0  3.848043  0
+C  C77  1  0.85038047  0.19537572  0.94828995  1  -0.02359  0  -0.060714  -0.010736  0  3.700946  0
+C  C78  1  0.90798026  0.03173266  0.39437875  1  1.520418  0  0.219795  0.605423  0  4.141553  0
+C  C79  1  0.97502292  0.08975832  0.62860610  1  1.510546  0  0.215446  0.598108  0  4.153097  0
+C  C80  1  0.13975230  0.02842626  0.62528452  1  1.572206  0  0.224359  0.624123  0  4.138099  0
+C  C81  1  0.00863659  0.60932839  0.13340289  1  1.553753  0  0.223772  0.614885  0  4.133552  0
+C  C82  1  0.97537209  0.85999028  0.39144699  1  1.554971  0  0.222149  0.607498  0  4.145749  0
+C  C83  1  0.38036048  0.01832960  0.91014736  1  1.520203  0  0.217023  0.60613  0  4.154186  0
+C  C84  1  0.38884530  0.85753873  0.98087564  1  1.530228  0  0.22123  0.611797  0  4.140957  0
+C  C85  1  0.63581812  0.04320531  0.14016433  1  1.554963  0  0.230498  0.637672  0  4.112031  0
+C  C86  1  0.59580623  0.08451322  0.95257776  1  1.534692  0  0.220475  0.609306  0  4.14609  0
+C  C87  1  0.75830457  0.01374845  0.32357959  1  -0.040711  0  -0.012517  -0.025624  0  3.885306  0
+C  C88  1  0.84138665  0.03997014  0.33290366  1  0.04279  0  -0.011405  -0.043567  0  3.972653  0
+C  C89  1  0.85818843  0.07478809  0.28030158  1  -0.007218  0  -0.081084  -0.158529  0  3.911254  0
+C  C90  1  0.79521214  0.07950564  0.21855836  1  0.017496  0  0.004686  0.163692  0  3.929294  0
+C  C91  1  0.71116135  0.05161108  0.21036338  1  -0.018568  0  -0.006469  -0.1159  0  3.901577  0
+C  C92  1  0.02785805  0.30064668  0.76948136  1  -0.017699  0  -0.070525  -0.049314  0  3.635492  0
+C  C93  1  0.69675133  0.02269578  0.26643015  1  -0.029059  0  -0.005576  0.071492  0  3.937743  0
+C  C94  1  0.62767285  0.98590492  0.28929710  1  -0.000739  0  -0.15401  -0.276602  0  3.844703  0
+C  C95  1  0.69488061  0.96910276  0.34883827  1  0.047043  0  0.017363  0.229947  0  3.69682  0
+C  C96  1  0.24313437  0.97781651  0.68535697  1  -0.007626  0  -0.02492  -0.044227  0  3.970301  0
+C  C97  1  0.20728256  0.03167511  0.69887528  1  0.027372  0  0.004005  -0.0643  0  3.871696  0
+C  C98  1  0.23123773  0.08496933  0.78676290  1  0.028031  0  0.001709  0.147845  0  3.940639  0
+C  C99  1  0.28739039  0.08050621  0.85442919  1  -0.05958  0  -0.074202  -0.14137  0  3.909821  0
+C  C100  1  0.32198476  0.02441161  0.83953858  1  -0.010936  0  -0.016612  -0.077105  0  3.998687  0
+C  C101  1  0.29900427  0.97392696  0.75289584  1  0.03008  0  0.00134  0.098321  0  3.894911  0
+C  C102  1  0.30978639  0.90537082  0.69320832  1  -0.005895  0  -0.152002  -0.266339  0  3.845374  0
+C  C103  1  0.93927579  0.21773141  0.69276729  1  -0.028032  0  -0.069068  -0.051522  0  3.602951  0
+C  C104  1  0.24461366  0.90843102  0.61663084  1  -0.003897  0  0.013273  0.173122  0  3.665018  0
+C  C105  1  0.98043273  0.15769654  0.70297057  1  0.021391  0  -0.008961  -0.029111  0  3.661341  0
+C  C106  1  0.06888273  0.24241258  0.77971548  1  -0.031784  0  -0.078442  -0.108065  0  3.626276  0
+C  C107  1  0.03935153  0.23262789  0.84736651  1  0.038648  0  -0.001394  0.150611  0  3.64688  0
+C  C108  1  0.10699283  0.96589675  0.29800368  1  -0.070331  0  -0.246793  -0.430346  0  3.950195  0
+C  C109  1  0.73851885  0.02622436  0.84851520  1  -0.05399  0  -0.23878  -0.38485  0  3.956684  0
+C  C110  1  0.81822327  0.11628672  0.16382754  1  -0.051023  0  -0.238188  -0.42069  0  3.96896  0
+C  C111  1  0.66610419  0.87403468  0.32249217  1  -0.024713  0  -0.244217  -0.434245  0  3.949648  0
+C  C112  1  0.19406779  0.14403784  0.80643093  1  -0.082216  0  -0.236516  -0.422  0  3.967203  0
+C  C113  1  0.09348556  0.23854104  0.93082233  1  -0.052867  0  -0.245128  -0.412066  0  3.994645  0
+Br  Br114  1  0.92533025  0.89610565  0.18731230  1  -0.129396  0  -0.031606  -0.13848  0  1.303541  0
+Br  Br115  1  0.96299110  0.76615450  0.04071221  1  -0.103413  0  -0.038274  -0.109883  0  1.325117  0
+Br  Br116  1  0.96019369  0.25731908  0.06037105  1  -0.1358  0  -0.026722  -0.128444  0  1.284017  0
+Br  Br117  1  0.73247931  0.03661139  0.47558333  1  -0.175333  0  -0.047684  -0.173245  0  1.22569  0
+Br  Br118  1  0.29231214  0.94606636  0.54821414  1  -0.09356  0  -0.03127  -0.118444  0  1.223264  0
+Br  Br119  1  0.13197291  0.79847685  0.53689510  1  -0.086769  0  -0.013486  -0.105729  0  1.31117  0
+O  O120  1  0.11122349  0.58697738  0.02668221  1  -1.168087  0  -0.310502  -0.569832  0  2.302385  0
+O  O121  1  0.98906366  0.08210195  0.42135233  1  -1.137366  0  -0.317903  -0.530425  0  2.249409  0
+O  O122  1  0.92176863  0.00825695  0.59806246  1  -1.129426  0  -0.318845  -0.532662  0  2.256485  0
+O  O123  1  0.02479451  0.11749057  0.59970825  1  -1.177137  0  -0.317394  -0.573191  0  2.317307  0
+O  O124  1  0.06159230  0.97371644  0.59716597  1  -1.159507  0  -0.301153  -0.55965  0  2.295727  0
+O  O125  1  0.16515384  0.08122932  0.59775544  1  -1.124576  0  -0.314503  -0.527362  0  2.218082  0
+O  O126  1  0.92226039  0.83333199  0.41857916  1  -1.126818  0  -0.31614  -0.524332  0  2.224275  0
+O  O127  1  0.02520497  0.93967308  0.41760139  1  -1.167762  0  -0.302429  -0.561544  0  2.362241  0
+O  O128  1  0.40305449  0.96165236  0.88614487  1  -1.165819  0  -0.309811  -0.5659  0  2.328446  0
+O  O129  1  0.40568366  0.07049949  0.99061235  1  -1.13022  0  -0.321668  -0.532673  0  2.223768  0
+O  O130  1  0.41463194  0.83137866  0.92607138  1  -1.132734  0  -0.318396  -0.528281  0  2.227735  0
+O  O131  1  0.00985992  0.57677346  0.90969219  1  -1.133141  0  -0.31405  -0.528436  0  2.233838  0
+O  O132  1  0.42539383  0.93669865  0.04132375  1  -1.181855  0  -0.313077  -0.573129  0  2.324017  0
+O  O133  1  0.60793968  0.98677049  0.06198590  1  -1.171183  0  -0.307885  -0.567982  0  2.299875  0
+O  O134  1  0.60196440  0.08975504  0.16406380  1  -1.131715  0  -0.3128  -0.522593  0  2.215053  0
+O  O135  1  0.57632266  0.00444491  0.90757215  1  -1.125998  0  -0.313369  -0.525473  0  2.227569  0
+O  O136  1  0.57263817  0.11103453  0.00817302  1  -1.167451  0  -0.308722  -0.56912  0  2.322156  0
+O  O137  1  0.06258251  0.40238909  0.98633556  1  -1.128587  0  -0.315573  -0.529006  0  2.263758  0
+O  O138  1  0.95840629  0.39871616  0.87714186  1  -1.170729  0  -0.318439  -0.575688  0  2.304242  0
+O  O139  1  0.92148848  0.40718173  0.01619747  1  -1.171773  0  -0.308387  -0.57215  0  2.374995  0
+O  O140  1  0.82153224  0.41181402  0.91158220  1  -1.121143  0  -0.317092  -0.524479  0  2.202289  0
+O  O141  1  0.05798280  0.57931083  0.16041294  1  -1.117596  0  -0.315756  -0.523518  0  2.218223  0
+O  O142  1  0.96614896  0.59028942  0.05485568  1  -1.159995  0  -0.306255  -0.565502  0  2.352165  0
+O  O143  1  0.88043681  0.97606177  0.41730450  1  -1.166702  0  -0.305234  -0.565014  0  2.342093  0

qmof_database/relaxed_structures/qmof-3db6ff9.cif

@@ -0,0 +1,191 @@
+# generated using pymatgen
+data_Pr3H21(C7O5)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   11.60180288
+_cell_length_b   13.13469218
+_cell_length_c   13.42431434
+_cell_angle_alpha   115.96850878
+_cell_angle_beta   91.50820017
+_cell_angle_gamma   114.80252659
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Pr3H21(C7O5)4
+_chemical_formula_sum   'Pr6 H42 C56 O40'
+_cell_volume   1613.27188929
+_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
+Pr  Pr0  1  0.64924533  0.14999088  0.48243762  1  0  2.278726  0  1.699411  0  0  2.115779  0  2.15492  0  0  2.159184  0  2.111281  0  0  1.520116  2.082474  0  2.190589  0
+Pr  Pr1  1  0.35075113  0.85000765  0.51755933  1  0  2.27873  0  1.699463  0  0  2.115761  0  2.154994  0  0  2.159154  0  2.111372  0  0  1.520133  2.082465  0  2.190661  0
+Pr  Pr2  1  0.99910582  0.14633856  0.39596760  1  0  2.316147  0  1.594608  0  0  2.155269  0  2.050569  0  0  2.242399  0  1.921152  0  0  1.496603  2.121738  0  2.086536  0
+Pr  Pr3  1  0.00089559  0.85365603  0.60402406  1  0  2.316115  0  1.594653  0  0  2.155248  0  2.050608  0  0  2.242372  0  1.921211  0  0  1.496597  2.121718  0  2.086578  0
+Pr  Pr4  1  0.44777511  0.32490343  0.50972984  1  0  2.336772  0  1.643166  0  0  2.180468  0  2.09008  0  0  2.262566  0  1.96274  0  0  1.494208  2.15134  0  2.122991  0
+Pr  Pr5  1  0.55222588  0.67509027  0.49026739  1  0  2.33677  0  1.64316  0  0  2.180513  0  2.089995  0  0  2.262568  0  1.962732  0  0  1.494231  2.151396  0  2.122904  0
+H  H6  1  0.25140161  0.35424324  0.66255747  1  0  0.445502  0  0.828343  0  0  0.419208  0  0.890796  0  0  0.428551  0  0.877246  0  0  0.317224  0.412664  0  0.90037  0
+H  H7  1  0.74859970  0.64575815  0.33743929  1  0  0.445467  0  0.828414  0  0  0.419161  0  0.890876  0  0  0.428504  0  0.877327  0  0  0.317199  0.412618  0  0.900449  0
+H  H8  1  0.47298055  0.92518316  0.07624454  1  0  0.096676  0  0.972926  0  0  0.103588  0  1.039656  0  0  0.105705  0  1.040346  0  0  0.101611  0.102068  0  1.039184  0
+H  H9  1  0.52702335  0.07480948  0.92374635  1  0  0.096648  0  0.972928  0  0  0.103555  0  1.039669  0  0  0.105669  0  1.040362  0  0  0.101621  0.102033  0  1.039195  0
+H  H10  1  0.31748273  0.80796597  0.88469095  1  0  0.087826  0  0.951761  0  0  0.098347  0  1.011029  0  0  0.10137  0  1.00952  0  0  0.100708  0.096152  0  1.012219  0
+H  H11  1  0.68251122  0.19203447  0.11530451  1  0  0.087803  0  0.951793  0  0  0.098326  0  1.011049  0  0  0.101351  0  1.009541  0  0  0.100702  0.096128  0  1.012239  0
+H  H12  1  0.12301205  0.84023365  0.86559333  1  0  0.112871  0  0.960958  0  0  0.122054  0  1.02038  0  0  0.125685  0  1.017996  0  0  0.109859  0.119479  0  1.022179  0
+H  H13  1  0.87698452  0.15976685  0.13440742  1  0  0.112805  0  0.961066  0  0  0.121974  0  1.02053  0  0  0.125599  0  1.018142  0  0  0.109859  0.1194  0  1.022324  0
+H  H14  1  0.08980083  0.99486253  0.03849442  1  0  0.10059  0  0.941968  0  0  0.112642  0  0.998551  0  0  0.115974  0  0.996518  0  0  0.108285  0.110348  0  0.999874  0
+H  H15  1  0.91020132  0.00513702  0.96150903  1  0  0.100539  0  0.942002  0  0  0.112618  0  0.998559  0  0  0.115952  0  0.996522  0  0  0.108243  0.110322  0  0.999882  0
+H  H16  1  0.82992339  0.34615604  0.91031830  1  0  0.092003  0  0.96523  0  0  0.100593  0  1.031644  0  0  0.102895  0  1.031831  0  0  0.101533  0.098914  0  1.031644  0
+H  H17  1  0.17006968  0.65384257  0.08968383  1  0  0.09185  0  0.965246  0  0  0.100456  0  1.031667  0  0  0.102757  0  1.031855  0  0  0.101482  0.098781  0  1.031662  0
+H  H18  1  0.97868630  0.39594209  0.08154309  1  0  0.09698  0  0.932302  0  0  0.110478  0  0.984044  0  0  0.113848  0  0.982211  0  0  0.107407  0.108075  0  0.985429  0
+H  H19  1  0.02131171  0.60406132  0.91846041  1  0  0.096896  0  0.932379  0  0  0.110456  0  0.984061  0  0  0.11383  0  0.982226  0  0  0.10738  0.108049  0  0.985447  0
+H  H20  1  0.15018178  0.32562548  0.05552706  1  0  0.084328  0  0.941196  0  0  0.098598  0  0.993211  0  0  0.101836  0  0.991652  0  0  0.101235  0.096414  0  0.994208  0
+H  H21  1  0.84982169  0.67438557  0.94447382  1  0  0.084339  0  0.941201  0  0  0.098587  0  0.993236  0  0  0.101875  0  0.991629  0  0  0.10124  0.096402  0  0.994229  0
+H  H22  1  0.17604809  0.21261325  0.86032615  1  0  0.09682  0  0.984959  0  0  0.103501  0  1.053646  0  0  0.106112  0  1.052965  0  0  0.104063  0.10157  0  1.054278  0
+H  H23  1  0.82395932  0.78739877  0.13967671  1  0  0.096776  0  0.984873  0  0  0.103476  0  1.053546  0  0  0.106087  0  1.052862  0  0  0.104056  0.101547  0  1.054178  0
+H  H24  1  0.68242640  0.83159235  0.02501596  1  0  0.106815  0  0.950119  0  0  0.115702  0  1.010641  0  0  0.118707  0  1.009541  0  0  0.108596  0.113572  0  1.011403  0
+H  H25  1  0.31757302  0.16841394  0.97498729  1  0  0.106786  0  0.950069  0  0  0.115678  0  1.010596  0  0  0.118684  0  1.009494  0  0  0.10859  0.113547  0  1.011364  0
+H  H26  1  0.49640443  0.62070280  0.88209389  1  0  0.079538  0  0.974063  0  0  0.090727  0  1.035017  0  0  0.094568  0  1.031831  0  0  0.097969  0.087949  0  1.037376  0
+H  H27  1  0.50359701  0.37930058  0.11790819  1  0  0.079549  0  0.974104  0  0  0.090739  0  1.035055  0  0  0.094593  0  1.031855  0  0  0.09797  0.087961  0  1.037413  0
+H  H28  1  0.31341349  0.49781713  0.94877217  1  0  0.087613  0  0.96177  0  0  0.098106  0  1.022042  0  0  0.100621  0  1.021652  0  0  0.099878  0.096249  0  1.022428  0
+H  H29  1  0.68658219  0.50218333  0.05122483  1  0  0.087582  0  0.961801  0  0  0.098081  0  1.022073  0  0  0.100597  0  1.021682  0  0  0.099862  0.096234  0  1.022451  0
+H  H30  1  0.32034416  0.59515602  0.15597394  1  0  0.104916  0  0.950134  0  0  0.112632  0  1.015298  0  0  0.116319  0  1.013063  0  0  0.108936  0.109924  0  1.017104  0
+H  H31  1  0.67964950  0.40484735  0.84402424  1  0  0.104898  0  0.950134  0  0  0.112609  0  1.01531  0  0  0.116295  0  1.013076  0  0  0.10891  0.109898  0  1.017117  0
+H  H32  1  0.74424612  0.32784601  0.31086376  1  0  0.129524  0  0.916588  0  0  0.14556  0  0.971876  0  0  0.148325  0  0.970207  0  0  0.116614  0.143638  0  0.972966  0
+H  H33  1  0.25575118  0.67215067  0.68913988  1  0  0.129527  0  0.916634  0  0  0.145555  0  0.971917  0  0  0.148322  0  0.970243  0  0  0.116601  0.143634  0  0.973009  0
+H  H34  1  0.89585450  0.47355064  0.38051643  1  0  0.134077  0  0.908578  0  0  0.149532  0  0.962274  0  0  0.152351  0  0.960876  0  0  0.116339  0.147474  0  0.963325  0
+H  H35  1  0.10414990  0.52645176  0.61948529  1  0  0.134092  0  0.908616  0  0  0.149559  0  0.962276  0  0  0.152376  0  0.96088  0  0  0.116352  0.147501  0  0.963326  0
+H  H36  1  0.84944577  0.50066158  0.57200066  1  0  0.066306  0  0.909994  0  0  0.077624  0  0.967651  0  0  0.078955  0  0.966552  0  0  0.116331  0.076719  0  0.968372  0
+H  H37  1  0.15055275  0.49933410  0.42800034  1  0  0.066326  0  0.910021  0  0  0.077623  0  0.967673  0  0  0.078955  0  0.966573  0  0  0.116323  0.076716  0  0.968396  0
+H  H38  1  0.22285397  0.03871202  0.42647482  1  0  0.457391  0  0.825412  0  0  0.42835  0  0.887726  0  0  0.439536  0  0.871552  0  0  0.313016  0.420348  0  0.899419  0
+H  H39  1  0.77714300  0.96128752  0.57352629  1  0  0.457329  0  0.825474  0  0  0.428291  0  0.887802  0  0  0.439475  0  0.871633  0  0  0.31299  0.42029  0  0.899495  0
+H  H40  1  0.18495334  0.11297461  0.53434058  1  0  0.436466  0  0.848445  0  0  0.408056  0  0.917899  0  0  0.418576  0  0.902749  0  0  0.3133  0.40039  0  0.9292  0
+H  H41  1  0.81504897  0.88702878  0.46566301  1  0  0.436454  0  0.848467  0  0  0.408045  0  0.917921  0  0  0.418565  0  0.902771  0  0  0.313302  0.40038  0  0.929224  0
+H  H42  1  0.39680500  0.44905145  0.74280982  1  0  0.42799  0  0.84129  0  0  0.408193  0  0.895716  0  0  0.416153  0  0.884056  0  0  0.319101  0.402491  0  0.904181  0
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+O  O119  1  0.94661925  0.77957847  0.39657133  1  0  -0.732001  0  2.023966  0  0  -0.675477  0  2.270734  0  0  -0.704382  0  2.256241  0  0  -0.387265  -0.658685  0  2.279471  0
+O  O120  1  0.07458629  0.07148581  0.62930352  1  0  -0.737001  0  2.074517  0  0  -0.678281  0  2.325471  0  0  -0.708602  0  2.312207  0  0  -0.379061  -0.660815  0  2.333764  0
+O  O121  1  0.92541650  0.92851854  0.37069974  1  0  -0.736935  0  2.074479  0  0  -0.678169  0  2.325483  0  0  -0.708489  0  2.31222  0  0  -0.378979  -0.66071  0  2.333775  0
+O  O122  1  0.78181825  0.10759844  0.60004404  1  0  -0.704373  0  2.009781  0  0  -0.648171  0  2.247457  0  0  -0.673077  0  2.238221  0  0  -0.355814  -0.630761  0  2.254094  0
+O  O123  1  0.21817247  0.89240413  0.39996566  1  0  -0.704494  0  2.00983  0  0  -0.648198  0  2.247404  0  0  -0.673101  0  2.238166  0  0  -0.355856  -0.630789  0  2.254041  0
+O  O124  1  0.79106961  0.30055930  0.69168596  1  0  -0.671682  0  1.910538  0  0  -0.625875  0  2.139218  0  0  -0.648464  0  2.12928  0  0  -0.365322  -0.609751  0  2.145428  0
+O  O125  1  0.20894126  0.69945274  0.30831996  1  0  -0.67167  0  1.910801  0  0  -0.625861  0  2.139482  0  0  -0.648449  0  2.129545  0  0  -0.365308  -0.609739  0  2.145692  0
+O  O126  1  0.73880521  0.00749186  0.35864664  1  0  -0.795995  0  2.113598  0  0  -0.736955  0  2.366552  0  0  -0.765138  0  2.357067  0  0  -0.419256  -0.719341  0  2.372897  0
+O  O127  1  0.26119493  0.99251060  0.64135874  1  0  -0.796069  0  2.113493  0  0  -0.736986  0  2.366505  0  0  -0.765168  0  2.357022  0  0  -0.419268  -0.719375  0  2.372855  0
+O  O128  1  0.82452264  0.99757171  0.21054477  1  0  -0.670379  0  1.985266  0  0  -0.622478  0  2.227428  0  0  -0.650613  0  2.218495  0  0  -0.362756  -0.606041  0  2.232939  0
+O  O129  1  0.17547569  0.00242883  0.78945977  1  0  -0.670484  0  1.985064  0  0  -0.622552  0  2.227317  0  0  -0.650688  0  2.218387  0  0  -0.362737  -0.606103  0  2.232808  0
+O  O130  1  0.48417352  0.74934029  0.37443484  1  0  -0.773988  0  2.122466  0  0  -0.717511  0  2.38316  0  0  -0.746768  0  2.368188  0  0  -0.414802  -0.700673  0  2.391581  0
+O  O131  1  0.51582092  0.25065240  0.62555587  1  0  -0.774048  0  2.122494  0  0  -0.71758  0  2.383169  0  0  -0.746847  0  2.368193  0  0  -0.414875  -0.700735  0  2.391593  0
+O  O132  1  0.48022812  0.91772171  0.37861300  1  0  -0.778245  0  2.11698  0  0  -0.722847  0  2.370304  0  0  -0.74719  0  2.359348  0  0  -0.410949  -0.705211  0  2.376877  0
+O  O133  1  0.51977204  0.08228078  0.62139463  1  0  -0.778192  0  2.117068  0  0  -0.722827  0  2.37038  0  0  -0.74716  0  2.359404  0  0  -0.410902  -0.705188  0  2.37696  0
+O  O134  1  0.87283984  0.27446935  0.46703858  1  0  -0.802958  0  2.048387  0  0  -0.744463  0  2.30593  0  0  -0.773058  0  2.294681  0  0  -0.441016  -0.726996  0  2.313316  0
+O  O135  1  0.12716134  0.72552823  0.53296179  1  0  -0.803049  0  2.048431  0  0  -0.744562  0  2.306012  0  0  -0.773158  0  2.294766  0  0  -0.441125  -0.727092  0  2.313391  0
+O  O136  1  0.96350326  0.29350337  0.32836005  1  0  -0.665676  0  1.923586  0  0  -0.622555  0  2.154739  0  0  -0.64949  0  2.144228  0  0  -0.345954  -0.606527  0  2.161329  0
+O  O137  1  0.03649933  0.70649710  0.67164083  1  0  -0.66567  0  1.92363  0  0  -0.622538  0  2.154799  0  0  -0.649474  0  2.144295  0  0  -0.345921  -0.606509  0  2.161388  0
+O  O138  1  0.66266844  0.34302147  0.49966313  1  0  -0.922249  0  2.158964  0  0  -0.856264  0  2.42529  0  0  -0.883204  0  2.417253  0  0  -0.592679  -0.839833  0  2.429414  0
+O  O139  1  0.33733557  0.65698189  0.50033824  1  0  -0.922194  0  2.158983  0  0  -0.856241  0  2.425268  0  0  -0.883176  0  2.417239  0  0  -0.59266  -0.83981  0  2.429393  0
+O  O140  1  0.60089342  0.49335075  0.46116666  1  0  -0.78492  0  2.127655  0  0  -0.725502  0  2.379593  0  0  -0.757699  0  2.366531  0  0  -0.426849  -0.709023  0  2.387667  0
+O  O141  1  0.39911051  0.50665067  0.53883390  1  0  -0.78479  0  2.127568  0  0  -0.725345  0  2.379527  0  0  -0.757556  0  2.366456  0  0  -0.426753  -0.708865  0  2.387603  0
+O  O142  1  0.80754356  0.64149601  0.49994480  1  0  -0.763919  0  2.133078  0  0  -0.715505  0  2.401751  0  0  -0.7467  0  2.387582  0  0  -0.393879  -0.699051  0  2.411121  0
+O  O143  1  0.19246201  0.35850350  0.50005721  1  0  -0.763966  0  2.133047  0  0  -0.715525  0  2.401722  0  0  -0.74674  0  2.387557  0  0  -0.393838  -0.699064  0  2.411079  0

qmof_database/relaxed_structures/qmof-3e22e52.cif

@@ -0,0 +1,81 @@
+# generated using pymatgen
+data_CuH9C7NO7
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.25956906
+_cell_length_b   8.65800940
+_cell_length_c   9.50376110
+_cell_angle_alpha   62.90784853
+_cell_angle_beta   80.89940073
+_cell_angle_gamma   69.72641319
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH9C7NO7
+_chemical_formula_sum   'Cu2 H18 C14 N2 O14'
+_cell_volume   498.85468758
+_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
+Cu  Cu0  1  0.21504319  0.13898928  0.74515646  1  0.725418  0.874179  0.776647  2.173222  0.598
+Cu  Cu1  1  0.71453495  0.88436696  0.25494039  1  0.725604  0.873446  -0.776614  2.175286  -0.598
+H  H2  1  0.19321254  0.74040162  0.39621633  1  0.111337  0.117365  0.000211  1.011233  0.0
+H  H3  1  0.69291805  0.13677771  0.60384594  1  0.110981  0.116579  -0.000214  1.012368  0.0
+H  H4  1  0.16470523  0.59111567  0.69215770  1  0.114222  0.135302  0.000907  1.032085  0.001
+H  H5  1  0.66338117  0.28378224  0.30798229  1  0.114408  0.135733  -0.000906  1.031566  -0.001
+H  H6  1  0.18471281  0.75601600  0.84526694  1  0.127598  0.100673  0.001296  0.980999  0.002
+H  H7  1  0.68314137  0.60183848  0.15487567  1  0.127586  0.101166  -0.00129  0.981144  -0.002
+H  H8  1  0.57226955  0.86738998  0.87150435  1  0.282119  0.369026  -0.000174  0.983219  0.0
+H  H9  1  0.07187787  0.73920966  0.12810863  1  0.282638  0.369233  0.000172  0.98249  0.0
+H  H10  1  0.37287786  0.97633527  0.01661869  1  0.292539  0.377011  0.000302  0.975732  0.0
+H  H11  1  0.87265264  0.99310811  0.98337984  1  0.292327  0.376091  -0.000301  0.977002  0.0
+H  H12  1  0.29642250  0.81879319  0.02582776  1  0.287346  0.402792  0.000756  0.938872  0.001
+H  H13  1  0.79636135  0.84483147  0.97401041  1  0.287305  0.401689  -0.000757  0.940185  -0.001
+H  H14  1  0.35851048  0.30620641  0.84467604  1  0.295342  0.385258  0.000638  0.951797  0.001
+H  H15  1  0.85820807  0.15072121  0.15563149  1  0.296321  0.387344  -0.00063  0.948921  -0.001
+H  H16  1  0.16178521  0.26824753  0.93975899  1  0.295242  0.385915  0.000684  0.948841  0.0
+H  H17  1  0.66161028  0.20821744  0.06038624  1  0.295523  0.386054  -0.000683  0.948405  0.0
+H  H18  1  0.75036457  0.75676149  0.79592515  1  0.284993  0.384223  -1.5e-05  0.958401  0.0
+H  H19  1  0.24976793  0.55287312  0.20373408  1  0.285156  0.384954  1.4e-05  0.957496  0.0
+C  C20  1  0.23403438  0.07072167  0.21408285  1  0.228372  0.615149  0.001879  4.181619  0.002
+C  C21  1  0.73410277  0.28506338  0.78590623  1  0.228683  0.615632  -0.001875  4.178344  -0.002
+C  C22  1  0.23996122  0.25697561  0.42142978  1  0.211508  0.536343  0.000327  4.228865  -0.002
+C  C23  1  0.74022548  0.67846327  0.57857362  1  0.210818  0.533982  -0.000322  4.230507  0.002
+C  C24  1  0.22095935  0.06972544  0.48511898  1  0.110253  0.065304  -0.000105  3.975589  -0.001
+C  C25  1  0.72071535  0.55502441  0.51492503  1  0.110173  0.067413  0.000111  3.973996  0.001
+C  C26  1  0.21532428  0.98559597  0.39142122  1  0.00763  -0.063838  0.002849  3.919293  0.003
+C  C27  1  0.71521672  0.37719600  0.60857817  1  0.007672  -0.064986  -0.00285  3.920113  -0.003
+C  C28  1  0.19596576  0.81020232  0.46662909  1  -0.056645  -0.043468  -0.002408  3.887616  -0.002
+C  C29  1  0.69551919  0.27702968  0.53344428  1  -0.056116  -0.04309  0.002415  3.889601  0.002
+C  C30  1  0.18211366  0.72644605  0.63051799  1  -0.067174  -0.088646  0.00558  3.891757  0.006
+C  C31  1  0.68112826  0.35739248  0.36959277  1  -0.066995  -0.087448  -0.005564  3.894653  -0.006
+C  C32  1  0.19151286  0.81771073  0.71663984  1  0.060625  0.12207  0.000672  3.885692  0.0
+C  C33  1  0.69035163  0.53480560  0.28346620  1  0.059827  0.119836  -0.000667  3.887276  0.0
+N  N34  1  0.21008958  0.98542408  0.64436116  1  -0.347491  -0.271687  0.066477  3.67447  0.084
+N  N35  1  0.70935880  0.63013595  0.35571898  1  -0.347279  -0.271206  -0.066421  3.672299  -0.084
+O  O36  1  0.40296530  0.01683536  0.15822539  1  -0.31848  -0.582025  0.00037  2.340367  -0.001
+O  O37  1  0.90293600  0.17507122  0.84160162  1  -0.31901  -0.58195  -0.000446  2.33655  0.0
+O  O38  1  0.08222192  0.17592487  0.12974336  1  -0.29807  -0.531414  0.000451  2.194028  0.0
+O  O39  1  0.58232053  0.30635783  0.87030693  1  -0.298404  -0.531699  -0.000466  2.192998  -0.001
+O  O40  1  0.22355326  0.32060966  0.52397025  1  -0.324722  -0.535944  0.076229  2.277705  0.107
+O  O41  1  0.72373415  0.84462469  0.47611270  1  -0.324518  -0.535304  -0.076283  2.279686  -0.107
+O  O42  1  0.26993241  0.33921020  0.27677004  1  -0.280802  -0.474094  0.015869  2.174932  0.021
+O  O43  1  0.77070808  0.61593850  0.72316850  1  -0.280709  -0.472892  -0.015927  2.174039  -0.021
+O  O44  1  0.71350625  0.84819891  0.84167788  1  -0.591257  -0.770948  -0.001036  2.043329  -0.001
+O  O45  1  0.21314228  0.69002701  0.15785670  1  -0.591886  -0.772193  0.001027  2.042835  0.001
+O  O46  1  0.34873286  0.92641636  0.94559111  1  -0.57851  -0.786252  0.042766  2.251778  0.058
+O  O47  1  0.84840522  0.87220348  0.05435789  1  -0.57816  -0.783811  -0.042579  2.254677  -0.057
+O  O48  1  0.22355755  0.30717893  0.83135848  1  -0.570862  -0.722143  0.047321  2.224036  0.063
+O  O49  1  0.72313268  0.13864985  0.16885105  1  -0.572477  -0.724723  -0.047437  2.223264  -0.063

qmof_database/relaxed_structures/qmof-4156823.cif

@@ -0,0 +1,161 @@
+# generated using pymatgen
+data_CdH26C20(N2O3)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.20988282
+_cell_length_b   10.10277726
+_cell_length_c   13.17097586
+_cell_angle_alpha   90.00022473
+_cell_angle_beta   89.99995032
+_cell_angle_gamma   102.58919408
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH26C20(N2O3)2
+_chemical_formula_sum   'Cd2 H52 C40 N8 O12'
+_cell_volume   1196.03506998
+_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  0.99999830  0.00000032  0.00000049  1  0  1.129054  0  1.700646  0  0  0.942713  0  2.152255  0  0  0.99726  0  2.10048  0  0  0.764429  0.904293  0  2.188641  0
+Cd  Cd1  1  0.99999931  0.50000149  0.49999987  1  0  1.129107  0  1.700565  0  0  0.942748  0  2.152188  0  0  0.997294  0  2.100416  0  0  0.764442  0.904329  0  2.188575  0
+H  H2  1  0.82354950  0.12519495  0.88627370  1  0  0.409925  0  0.908633  0  0  0.374535  0  0.979948  0  0  0.387296  0  0.961541  0  0  0.273233  0.36588  0  0.992306  0
+H  H3  1  0.17644861  0.37480346  0.38627864  1  0  0.409982  0  0.908561  0  0  0.374606  0  0.979863  0  0  0.387367  0  0.961457  0  0  0.273282  0.365949  0  0.992224  0
+H  H4  1  0.17645231  0.87480469  0.11372327  1  0  0.409916  0  0.908649  0  0  0.374532  0  0.979967  0  0  0.387292  0  0.961562  0  0  0.273249  0.36587  0  0.992335  0
+H  H5  1  0.82354776  0.62519612  0.61372440  1  0  0.40989  0  0.908683  0  0  0.374493  0  0.980008  0  0  0.387254  0  0.961603  0  0  0.273232  0.365838  0  0.992367  0
+H  H6  1  0.81805297  0.99843686  0.81020926  1  0  0.416257  0  0.831296  0  0  0.40301  0  0.880937  0  0  0.411705  0  0.87091  0  0  0.316519  0.397201  0  0.887644  0
+H  H7  1  0.18195338  0.50156403  0.31021461  1  0  0.416179  0  0.831494  0  0  0.402939  0  0.881104  0  0  0.411633  0  0.871081  0  0  0.316498  0.397134  0  0.887803  0
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+C  C85  1  0.61996636  0.61385089  0.99331742  1  0  -0.019523  0  3.691266  0  0  -0.075531  0  3.95594  0  0  -0.072283  0  3.968312  0  0  -0.074777  -0.077668  0  3.947783  0
+C  C86  1  0.05198871  0.69683290  0.00462710  1  0  0.675263  0  3.919547  0  0  0.629339  0  4.214919  0  0  0.663901  0  4.207285  0  0  0.199354  0.60636  0  4.219943  0
+C  C87  1  0.94801464  0.80316738  0.50462262  1  0  0.675364  0  3.91941  0  0  0.629435  0  4.214785  0  0  0.663999  0  4.207146  0  0  0.199427  0.606456  0  4.219812  0
+C  C88  1  0.94802266  0.30316584  0.99538050  1  0  0.675354  0  3.919763  0  0  0.629516  0  4.215002  0  0  0.664078  0  4.207367  0  0  0.199425  0.606538  0  4.220031  0
+C  C89  1  0.05198522  0.19683325  0.49538119  1  0  0.675261  0  3.919665  0  0  0.6294  0  4.214933  0  0  0.663962  0  4.207296  0  0  0.199382  0.606422  0  4.219961  0
+C  C90  1  0.99835313  0.55368373  0.97054975  1  0  -0.1587  0  3.658249  0  0  -0.17679  0  3.913321  0  0  -0.182248  0  3.928187  0  0  -0.081861  -0.174328  0  3.906204  0
+C  C91  1  0.00164425  0.94631687  0.47054588  1  0  -0.158752  0  3.658137  0  0  -0.176839  0  3.913206  0  0  -0.182309  0  3.928084  0  0  -0.081875  -0.174376  0  3.906089  0
+C  C92  1  0.00165108  0.44631695  0.02945482  1  0  -0.158588  0  3.658411  0  0  -0.176711  0  3.913447  0  0  -0.182177  0  3.92832  0  0  -0.081821  -0.17425  0  3.906329  0
+C  C93  1  0.99835430  0.05368274  0.52945413  1  0  -0.158526  0  3.658215  0  0  -0.176614  0  3.913229  0  0  -0.182088  0  3.928113  0  0  -0.0818  -0.174152  0  3.906111  0
+N  N94  1  0.18633146  0.09014988  0.88508105  1  0  -0.348086  0  3.285607  0  0  -0.270067  0  3.549463  0  0  -0.290979  0  3.569846  0  0  -0.336359  -0.254089  0  3.534295  0
+N  N95  1  0.81366183  0.40984645  0.38508575  1  0  -0.348201  0  3.285604  0  0  -0.270113  0  3.549441  0  0  -0.291026  0  3.569829  0  0  -0.336287  -0.254136  0  3.534279  0
+N  N96  1  0.81366209  0.90985169  0.11491669  1  0  -0.348155  0  3.285704  0  0  -0.270095  0  3.549557  0  0  -0.291011  0  3.569945  0  0  -0.33632  -0.254118  0  3.534394  0
+N  N97  1  0.18633912  0.59015420  0.61491426  1  0  -0.348151  0  3.285581  0  0  -0.27006  0  3.549416  0  0  -0.290972  0  3.569803  0  0  -0.336296  -0.254082  0  3.534252  0
+N  N98  1  0.51295861  0.08279553  0.58983327  1  0  -0.234819  0  3.214651  0  0  -0.161813  0  3.482421  0  0  -0.17607  0  3.500166  0  0  -0.346262  -0.151629  0  3.469465  0
+N  N99  1  0.48704069  0.41720642  0.08983210  1  0  -0.234859  0  3.214797  0  0  -0.161787  0  3.482484  0  0  -0.176105  0  3.500293  0  0  -0.346327  -0.151531  0  3.469459  0
+N  N100  1  0.48703976  0.91720812  0.41016901  1  0  -0.234847  0  3.214903  0  0  -0.161779  0  3.482557  0  0  -0.176099  0  3.50036  0  0  -0.346343  -0.151567  0  3.469579  0
+N  N101  1  0.51296284  0.58279122  0.91016791  1  0  -0.234844  0  3.214901  0  0  -0.161812  0  3.482633  0  0  -0.176139  0  3.500439  0  0  -0.346323  -0.151611  0  3.469651  0
+O  O102  1  0.01460368  0.78594210  0.94666526  1  0  -0.665202  0  1.961662  0  0  -0.602049  0  2.209644  0  0  -0.63133  0  2.198141  0  0  -0.345437  -0.584465  0  2.218692  0
+O  O103  1  0.98539307  0.71406039  0.44665942  1  0  -0.66524  0  1.961679  0  0  -0.602095  0  2.209686  0  0  -0.631373  0  2.198184  0  0  -0.345502  -0.584512  0  2.218735  0
+O  O104  1  0.98539578  0.21406156  0.05334007  1  0  -0.665243  0  1.961928  0  0  -0.602134  0  2.209895  0  0  -0.631414  0  2.198397  0  0  -0.345517  -0.584553  0  2.218945  0
+O  O105  1  0.01460725  0.28594227  0.55334287  1  0  -0.665277  0  1.961689  0  0  -0.602155  0  2.209663  0  0  -0.631434  0  2.198162  0  0  -0.345517  -0.584572  0  2.218713  0
+O  O106  1  0.12646372  0.72066035  0.08654891  1  0  -0.640223  0  1.928385  0  0  -0.587556  0  2.139067  0  0  -0.611693  0  2.126246  0  0  -0.334375  -0.570755  0  2.146952  0
+O  O107  1  0.87354031  0.77934340  0.58654972  1  0  -0.64031  0  1.928289  0  0  -0.58763  0  2.138948  0  0  -0.611767  0  2.126123  0  0  -0.334395  -0.570831  0  2.146833  0
+O  O108  1  0.87354222  0.27933833  0.91345034  1  0  -0.640373  0  1.928264  0  0  -0.587728  0  2.13889  0  0  -0.611867  0  2.12607  0  0  -0.33442  -0.570925  0  2.146775  0
+O  O109  1  0.12645834  0.22066632  0.41345409  1  0  -0.640293  0  1.928398  0  0  -0.587651  0  2.13905  0  0  -0.611789  0  2.126224  0  0  -0.334382  -0.57085  0  2.146934  0
+O  O110  1  0.80148190  0.02122109  0.88039092  1  0  -0.836735  0  1.819412  0  0  -0.783406  0  2.00533  0  0  -0.804275  0  1.974911  0  0  -0.583656  -0.767468  0  2.025662  0
+O  O111  1  0.19851752  0.47877832  0.38039616  1  0  -0.836708  0  1.819551  0  0  -0.783395  0  2.005458  0  0  -0.804267  0  1.975036  0  0  -0.583673  -0.767458  0  2.025792  0
+O  O112  1  0.19851819  0.97878056  0.11960529  1  0  -0.836684  0  1.819599  0  0  -0.783352  0  2.00548  0  0  -0.804227  0  1.975065  0  0  -0.583633  -0.767412  0  2.025823  0
+O  O113  1  0.80148079  0.52122027  0.61960689  1  0  -0.836707  0  1.819488  0  0  -0.783363  0  2.005409  0  0  -0.804238  0  1.974989  0  0  -0.583644  -0.767426  0  2.025739  0

qmof_database/relaxed_structures/qmof-4d66a69.cif

@@ -0,0 +1,91 @@
+# generated using pymatgen
+data_UH6C8O7
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.69676538
+_cell_length_b   7.83664792
+_cell_length_c   10.49654131
+_cell_angle_alpha   96.48323901
+_cell_angle_beta   106.90260731
+_cell_angle_gamma   102.25141746
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   UH6C8O7
+_chemical_formula_sum   'U2 H12 C16 O14'
+_cell_volume   505.99929567
+_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
+U  U0  1  0.21975327  0.08041744  0.28577828  1  0  2.504586  0  4.101406  0  0  2.569245  0  4.750104  0  0  2.675102  0  4.71578  0  0  2.186461  2.49334  0  4.775769  0
+U  U1  1  0.78025031  0.91958925  0.71422214  1  0  2.504846  0  4.100909  0  0  2.569537  0  4.749595  0  0  2.675419  0  4.715228  0  0  2.186539  2.493611  0  4.775299  0
+H  H2  1  0.48926802  0.18745617  0.58149689  1  0  0.44795  0  0.817806  0  0  0.428784  0  0.871578  0  0  0.439646  0  0.855555  0  0  0.327352  0.420997  0  0.883092  0
+H  H3  1  0.51073449  0.81254660  0.41850497  1  0  0.447931  0  0.817789  0  0  0.428761  0  0.871602  0  0  0.439623  0  0.855579  0  0  0.327359  0.420972  0  0.883118  0
+H  H4  1  0.25199548  0.09437999  0.57378062  1  0  0.433619  0  0.853539  0  0  0.406737  0  0.919771  0  0  0.41934  0  0.901319  0  0  0.3138  0.397559  0  0.933157  0
+H  H5  1  0.74800661  0.90562144  0.42622107  1  0  0.433617  0  0.853524  0  0  0.406738  0  0.919761  0  0  0.419341  0  0.901309  0  0  0.313814  0.397564  0  0.933143  0
+H  H6  1  0.73528854  0.49611750  0.37157059  1  0  0.111961  0  0.930014  0  0  0.121771  0  0.986223  0  0  0.124808  0  0.984841  0  0  0.116395  0.119511  0  0.987559  0
+H  H7  1  0.26471871  0.50388237  0.62842509  1  0  0.111915  0  0.929998  0  0  0.121733  0  0.986195  0  0  0.124774  0  0.984807  0  0  0.116336  0.11947  0  0.987538  0
+H  H8  1  0.74570236  0.72503919  0.22794445  1  0  0.092414  0  0.956547  0  0  0.099316  0  1.022116  0  0  0.102499  0  1.020205  0  0  0.108731  0.097038  0  1.02345  0
+H  H9  1  0.25428322  0.27495023  0.77205093  1  0  0.092398  0  0.956381  0  0  0.099264  0  1.021999  0  0  0.102447  0  1.020087  0  0  0.108702  0.096987  0  1.023332  0
+H  H10  1  0.75727333  0.64934713  0.99416534  1  0  0.104762  0  0.948456  0  0  0.112431  0  1.011714  0  0  0.116026  0  1.009672  0  0  0.11095  0.109873  0  1.013319  0
+H  H11  1  0.24270598  0.35065284  0.00582704  1  0  0.10474  0  0.94848  0  0  0.112486  0  1.011646  0  0  0.116081  0  1.009603  0  0  0.110973  0.10993  0  1.013254  0
+H  H12  1  0.75771806  0.34237637  0.90496073  1  0  0.109167  0  0.941839  0  0  0.117777  0  1.00201  0  0  0.120783  0  1.000618  0  0  0.115456  0.115749  0  1.002988  0
+H  H13  1  0.24228301  0.65762234  0.09503869  1  0  0.109166  0  0.941861  0  0  0.11776  0  1.002047  0  0  0.120766  0  1.000656  0  0  0.115447  0.11573  0  1.003026  0
+C  C14  1  0.76615032  0.24922029  0.09120332  1  0  -0.083404  0  3.725817  0  0  -0.0741  0  3.960425  0  0  -0.081362  0  3.981806  0  0  -0.00252  -0.069112  0  3.945967  0
+C  C15  1  0.23385183  0.75076889  0.90878884  1  0  -0.083293  0  3.725627  0  0  -0.073944  0  3.960215  0  0  -0.081205  0  3.981601  0  0  -0.00241  -0.068957  0  3.94575  0
+C  C16  1  0.76264670  0.29336319  0.22490018  1  0  -0.085395  0  3.737818  0  0  -0.080923  0  3.983083  0  0  -0.087446  0  4.005077  0  0  0.001539  -0.076088  0  3.967887  0
+C  C17  1  0.23735383  0.70663825  0.77510128  1  0  -0.085517  0  3.738129  0  0  -0.081054  0  3.983408  0  0  -0.087579  0  4.005399  0  0  0.001463  -0.076215  0  3.968207  0
+C  C18  1  0.74795071  0.46362707  0.27095970  1  0  -0.055645  0  3.688496  0  0  -0.081719  0  3.944575  0  0  -0.083499  0  3.965714  0  0  -0.066437  -0.080355  0  3.929977  0
+C  C19  1  0.25205568  0.53637423  0.72903883  1  0  -0.055554  0  3.688423  0  0  -0.081616  0  3.944439  0  0  -0.083398  0  3.965581  0  0  -0.066368  -0.08025  0  3.929837  0
+C  C20  1  0.75110350  0.59197664  0.18947024  1  0  -0.016885  0  3.703305  0  0  -0.03839  0  3.96602  0  0  -0.039328  0  3.986106  0  0  -0.067022  -0.037288  0  3.951762  0
+C  C21  1  0.24889362  0.40802880  0.81053100  1  0  -0.01684  0  3.702934  0  0  -0.038301  0  3.965648  0  0  -0.03924  0  3.985738  0  0  -0.06693  -0.037198  0  3.951385  0
+C  C22  1  0.75705002  0.54958235  0.05836582  1  0  -0.04631  0  3.720356  0  0  -0.062995  0  3.978168  0  0  -0.065386  0  3.999602  0  0  -0.071504  -0.061224  0  3.963363  0
+C  C23  1  0.24293250  0.45041527  0.94163641  1  0  -0.04635  0  3.720404  0  0  -0.063115  0  3.978235  0  0  -0.065506  0  3.999666  0  0  -0.07157  -0.06135  0  3.963434  0
+C  C24  1  0.75829393  0.37782723  0.00849366  1  0  -0.051908  0  3.695137  0  0  -0.075445  0  3.945447  0  0  -0.076369  0  3.967032  0  0  -0.068105  -0.074647  0  3.930598  0
+C  C25  1  0.24170565  0.62216623  0.99150703  1  0  -0.051927  0  3.695241  0  0  -0.075458  0  3.945568  0  0  -0.076383  0  3.967154  0  0  -0.068166  -0.074658  0  3.930719  0
+C  C26  1  0.78105511  0.07307444  0.03091215  1  0  0.715187  0  3.803884  0  0  0.683889  0  4.095679  0  0  0.725541  0  4.079491  0  0  0.252569  0.654783  0  4.106133  0
+C  C27  1  0.21894740  0.92692832  0.96908972  1  0  0.715249  0  3.803554  0  0  0.683852  0  4.095507  0  0  0.725505  0  4.079318  0  0  0.252567  0.654748  0  4.105962  0
+C  C28  1  0.75575548  0.16581989  0.32018214  1  0  0.721914  0  3.784208  0  0  0.689232  0  4.070163  0  0  0.730081  0  4.054561  0  0  0.262959  0.660646  0  4.080372  0
+C  C29  1  0.24424577  0.83417889  0.67981922  1  0  0.722046  0  3.784109  0  0  0.689339  0  4.070107  0  0  0.730199  0  4.054483  0  0  0.262972  0.660749  0  4.080321  0
+O  O30  1  0.23676218  0.30401242  0.25605133  1  0  -0.68813  0  1.547398  0  0  -0.695547  0  1.82043  0  0  -0.717071  0  1.81149  0  0  -0.752489  -0.683013  0  1.827784  0
+O  O31  1  0.76323392  0.69599729  0.74395868  1  0  -0.688183  0  1.54719  0  0  -0.695608  0  1.820216  0  0  -0.717138  0  1.81127  0  0  -0.752461  -0.683067  0  1.827577  0
+O  O32  1  0.21254291  0.85882504  0.32332748  1  0  -0.721245  0  1.545891  0  0  -0.723862  0  1.820661  0  0  -0.744355  0  1.80691  0  0  -0.754275  -0.711831  0  1.831317  0
+O  O33  1  0.78747094  0.14118431  0.67667567  1  0  -0.721364  0  1.545847  0  0  -0.723997  0  1.820626  0  0  -0.744497  0  1.806871  0  0  -0.754358  -0.711961  0  1.831289  0
+O  O34  1  0.89585940  0.98594144  0.10347153  1  0  -0.655629  0  2.081335  0  0  -0.644269  0  2.355578  0  0  -0.680549  0  2.350756  0  0  -0.3606  -0.617592  0  2.357584  0
+O  O35  1  0.10414323  0.01405727  0.89652813  1  0  -0.655708  0  2.081467  0  0  -0.644333  0  2.355779  0  0  -0.680618  0  2.350957  0  0  -0.36062  -0.617653  0  2.357787  0
+O  O36  1  0.68296022  0.01576579  0.90447844  1  0  -0.668122  0  2.061254  0  0  -0.656575  0  2.331585  0  0  -0.691475  0  2.32519  0  0  -0.368012  -0.630818  0  2.334886  0
+O  O37  1  0.31704275  0.98422776  0.09552565  1  0  -0.6682  0  2.06124  0  0  -0.656586  0  2.331581  0  0  -0.691481  0  2.325187  0  0  -0.368001  -0.630832  0  2.334881  0
+O  O38  1  0.90155549  0.08310039  0.35858441  1  0  -0.653112  0  2.02697  0  0  -0.623987  0  2.273033  0  0  -0.657114  0  2.264196  0  0  -0.328915  -0.599764  0  2.278338  0
+O  O39  1  0.09844929  0.91689970  0.64141759  1  0  -0.653144  0  2.026937  0  0  -0.624011  0  2.27301  0  0  -0.657147  0  2.264167  0  0  -0.328901  -0.599785  0  2.278319  0
+O  O40  1  0.59747507  0.14451052  0.36658526  1  0  -0.676927  0  2.084736  0  0  -0.659246  0  2.351704  0  0  -0.695438  0  2.344321  0  0  -0.369813  -0.632129  0  2.355402  0
+O  O41  1  0.40252300  0.85549352  0.63341412  1  0  -0.677028  0  2.084681  0  0  -0.659335  0  2.351636  0  0  -0.69553  0  2.344237  0  0  -0.369829  -0.632222  0  2.355354  0
+O  O42  1  0.33676112  0.18419245  0.53686025  1  0  -0.838827  0  1.853944  0  0  -0.812114  0  2.034251  0  0  -0.834426  0  2.002577  0  0  -0.586523  -0.795621  0  2.056541  0
+O  O43  1  0.66324086  0.81581304  0.46314366  1  0  -0.838824  0  1.853889  0  0  -0.812123  0  2.034256  0  0  -0.834438  0  2.00258  0  0  -0.586557  -0.79563  0  2.056546  0

qmof_database/relaxed_structures/qmof-4dd7878.cif

@@ -0,0 +1,139 @@
+# generated using pymatgen
+data_HgH9C8I2NO2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.28869913
+_cell_length_b   12.26390632
+_cell_length_c   24.40718652
+_cell_angle_alpha   89.99990921
+_cell_angle_beta   89.99939418
+_cell_angle_gamma   93.59654709
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   HgH9C8I2NO2
+_chemical_formula_sum   'Hg4 H36 C32 I8 N4 O8'
+_cell_volume   1281.19708755
+_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
+Hg  Hg0  1  0.82561516  0.94745866  0.91015972  1  0  0.486282  0  2.242229  0  0  0.37492  0  2.718434  0  0  0.418954  0  2.694835  0  0  0.335188  0.34498  0  2.735294  0
+Hg  Hg1  1  0.67435709  0.55253771  0.41016060  1  0  0.486277  0  2.242266  0  0  0.374923  0  2.718473  0  0  0.418959  0  2.694873  0  0  0.335155  0.344986  0  2.735332  0
+Hg  Hg2  1  0.17438651  0.05255430  0.08984587  1  0  0.486305  0  2.242212  0  0  0.374949  0  2.718391  0  0  0.418986  0  2.69479  0  0  0.335207  0.345013  0  2.735249  0
+Hg  Hg3  1  0.32564374  0.44745320  0.58984048  1  0  0.486264  0  2.242259  0  0  0.374892  0  2.718461  0  0  0.418931  0  2.69486  0  0  0.335147  0.344955  0  2.735323  0
+H  H4  1  0.50690295  0.88961208  0.78837260  1  0  0.071345  0  0.962173  0  0  0.074974  0  1.037318  0  0  0.077711  0  1.03443  0  0  0.100897  0.072984  0  1.03936  0
+H  H5  1  0.99299489  0.61037544  0.28836946  1  0  0.071387  0  0.962252  0  0  0.075066  0  1.037299  0  0  0.077804  0  1.034408  0  0  0.100946  0.073112  0  1.039313  0
+H  H6  1  0.49304097  0.11040472  0.21162725  1  0  0.071387  0  0.962429  0  0  0.075043  0  1.037459  0  0  0.077776  0  1.034577  0  0  0.100966  0.073058  0  1.039493  0
+H  H7  1  0.00701374  0.38960489  0.71162875  1  0  0.071352  0  0.962454  0  0  0.075027  0  1.037496  0  0  0.077762  0  1.03461  0  0  0.100984  0.073081  0  1.039503  0
+H  H8  1  0.35610543  0.73643453  0.72446337  1  0  0.116752  0  0.975567  0  0  0.121921  0  1.04316  0  0  0.126153  0  1.040831  0  0  0.098269  0.118842  0  1.045082  0
+H  H9  1  0.14386908  0.76354949  0.22446249  1  0  0.116704  0  0.97555  0  0  0.121851  0  1.043186  0  0  0.126085  0  1.040859  0  0  0.098279  0.118802  0  1.045077  0
+H  H10  1  0.64385354  0.26357335  0.27553975  1  0  0.116813  0  0.975519  0  0  0.122027  0  1.043057  0  0  0.126265  0  1.040726  0  0  0.098321  0.118943  0  1.044986  0
+H  H11  1  0.85612871  0.23643651  0.77553654  1  0  0.116812  0  0.975559  0  0  0.121978  0  1.043148  0  0  0.126231  0  1.040793  0  0  0.098314  0.118897  0  1.045072  0
+H  H12  1  0.50628776  0.54638445  0.74899623  1  0  0.099082  0  0.949521  0  0  0.104948  0  1.019312  0  0  0.108602  0  1.015471  0  0  0.102408  0.102261  0  1.022095  0
+H  H13  1  0.99374055  0.95360460  0.24899361  1  0  0.099032  0  0.949405  0  0  0.104936  0  1.01917  0  0  0.108588  0  1.015329  0  0  0.102392  0.102248  0  1.021954  0
+H  H14  1  0.49371869  0.45362935  0.25100689  1  0  0.099146  0  0.949473  0  0  0.10513  0  1.01914  0  0  0.108727  0  1.015352  0  0  0.102429  0.102444  0  1.021923  0
+H  H15  1  0.00622165  0.04637716  0.75100296  1  0  0.099083  0  0.949807  0  0  0.105078  0  1.01942  0  0  0.108667  0  1.015646  0  0  0.102439  0.102392  0  1.022204  0
+H  H16  1  0.95245354  0.68513004  0.89396160  1  0  0.078381  0  0.966793  0  0  0.079423  0  1.047149  0  0  0.083552  0  1.042121  0  0  0.101405  0.076459  0  1.050669  0
+H  H17  1  0.54757963  0.81487891  0.39396621  1  0  0.078275  0  0.966877  0  0  0.079322  0  1.047238  0  0  0.083438  0  1.042225  0  0  0.101392  0.076358  0  1.05076  0
+H  H18  1  0.04756658  0.31489770  0.10603784  1  0  0.078213  0  0.966896  0  0  0.079199  0  1.047354  0  0  0.083339  0  1.042317  0  0  0.101337  0.076236  0  1.050878  0
+H  H19  1  0.45241628  0.18509402  0.60603405  1  0  0.078258  0  0.966816  0  0  0.079172  0  1.047346  0  0  0.083344  0  1.042281  0  0  0.101319  0.076212  0  1.050864  0
+H  H20  1  0.26267033  0.35200979  0.86467235  1  0  0.058724  0  0.940777  0  0  0.071441  0  1.00663  0  0  0.071546  0  1.006321  0  0  0.096242  0.071328  0  1.006916  0
+H  H21  1  0.23734959  0.14799012  0.36466850  1  0  0.058692  0  0.940769  0  0  0.071488  0  1.006538  0  0  0.071596  0  1.006225  0  0  0.096255  0.071374  0  1.006826  0
+H  H22  1  0.73736296  0.64801230  0.13532750  1  0  0.058785  0  0.940698  0  0  0.071453  0  1.006568  0  0  0.071559  0  1.006259  0  0  0.0962  0.071341  0  1.006853  0
+H  H23  1  0.76265543  0.85199754  0.63533053  1  0  0.058844  0  0.940738  0  0  0.071528  0  1.00659  0  0  0.071637  0  1.006276  0  0  0.096251  0.071416  0  1.006874  0
+H  H24  1  0.91173726  0.32335455  0.90223355  1  0  0.052256  0  0.943196  0  0  0.06323  0  1.016174  0  0  0.063408  0  1.015602  0  0  0.092668  0.063028  0  1.016678  0
+H  H25  1  0.58827514  0.17665008  0.40223328  1  0  0.052325  0  0.943212  0  0  0.063243  0  1.016249  0  0  0.063421  0  1.015677  0  0  0.092687  0.063041  0  1.01675  0
+H  H26  1  0.08829264  0.67666017  0.09776016  1  0  0.052441  0  0.943147  0  0  0.063453  0  1.016031  0  0  0.063632  0  1.015457  0  0  0.092741  0.063249  0  1.016536  0
+H  H27  1  0.41172756  0.82333758  0.59776493  1  0  0.052396  0  0.943167  0  0  0.063398  0  1.016078  0  0  0.063578  0  1.015505  0  0  0.092761  0.063194  0  1.016584  0
+H  H28  1  0.49525468  0.45616162  0.94661062  1  0  0.107259  0  0.951971  0  0  0.128266  0  1.011099  0  0  0.129506  0  1.011664  0  0  0.088275  0.127306  0  1.01077  0
+H  H29  1  0.00474741  0.04384035  0.44660860  1  0  0.107277  0  0.951916  0  0  0.128297  0  1.011027  0  0  0.129537  0  1.01159  0  0  0.088278  0.127336  0  1.0107  0
+H  H30  1  0.50475784  0.54384567  0.05339414  1  0  0.107275  0  0.951976  0  0  0.128293  0  1.011089  0  0  0.129533  0  1.011655  0  0  0.088296  0.127334  0  1.010759  0
+H  H31  1  0.99524700  0.95615462  0.55339330  1  0  0.107371  0  0.951897  0  0  0.128364  0  1.011036  0  0  0.129602  0  1.011605  0  0  0.088328  0.127404  0  1.010709  0
+H  H32  1  0.38673155  0.31737246  0.96294370  1  0  0.105773  0  0.977436  0  0  0.125343  0  1.045586  0  0  0.126504  0  1.045703  0  0  0.075397  0.124375  0  1.045755  0
+H  H33  1  0.11327227  0.18263110  0.46294254  1  0  0.105792  0  0.977346  0  0  0.125326  0  1.045553  0  0  0.126487  0  1.045668  0  0  0.075378  0.124363  0  1.045712  0
+H  H34  1  0.61326404  0.68263068  0.03705574  1  0  0.105724  0  0.977428  0  0  0.125327  0  1.045552  0  0  0.126487  0  1.045669  0  0  0.075391  0.124354  0  1.045722  0
+H  H35  1  0.88673883  0.81736639  0.53705812  1  0  0.105753  0  0.977391  0  0  0.125382  0  1.045474  0  0  0.126541  0  1.045592  0  0  0.075409  0.124416  0  1.04564  0
+H  H36  1  0.14614236  0.42168907  0.98436916  1  0  0.103634  0  0.951774  0  0  0.124709  0  1.013286  0  0  0.126194  0  1.012903  0  0  0.085627  0.123569  0  1.013614  0
+H  H37  1  0.35386678  0.07831035  0.48436676  1  0  0.103559  0  0.95184  0  0  0.124669  0  1.013305  0  0  0.12614  0  1.012938  0  0  0.085619  0.123527  0  1.013638  0
+H  H38  1  0.85385066  0.57831243  0.01563233  1  0  0.103554  0  0.951868  0  0  0.124663  0  1.01336  0  0  0.126141  0  1.012986  0  0  0.085631  0.123521  0  1.013691  0
+H  H39  1  0.64614864  0.92168471  0.51563391  1  0  0.103573  0  0.951917  0  0  0.124674  0  1.013406  0  0  0.126148  0  1.013035  0  0  0.085638  0.123538  0  1.01373  0
+C  C40  1  0.57225416  0.80664008  0.79689546  1  0  0.151859  0  3.664363  0  0  0.120332  0  3.912768  0  0  0.129158  0  3.93021  0  0  0.051076  0.11477  0  3.900625  0
+C  C41  1  0.92769261  0.69335007  0.29689608  1  0  0.151541  0  3.664306  0  0  0.120004  0  3.912724  0  0  0.128831  0  3.930168  0  0  0.050861  0.114404  0  3.900583  0
+C  C42  1  0.42771508  0.19337437  0.20310398  1  0  0.151842  0  3.664363  0  0  0.120354  0  3.912682  0  0  0.129183  0  3.930124  0  0  0.051045  0.114784  0  3.900548  0
+C  C43  1  0.07230448  0.30663103  0.70310377  1  0  0.151783  0  3.664349  0  0  0.120239  0  3.912728  0  0  0.129069  0  3.930171  0  0  0.050948  0.114638  0  3.900569  0
+C  C44  1  0.48627869  0.72062235  0.76160353  1  0  -0.111663  0  3.703629  0  0  -0.120596  0  3.94976  0  0  -0.129141  0  3.970942  0  0  -0.084543  -0.115139  0  3.935544  0
+C  C45  1  0.01370442  0.77936973  0.26160251  1  0  -0.111431  0  3.703493  0  0  -0.120384  0  3.949668  0  0  -0.128931  0  3.970854  0  0  -0.084541  -0.114951  0  3.935437  0
+C  C46  1  0.51369159  0.27938312  0.23839796  1  0  -0.111542  0  3.703514  0  0  -0.120519  0  3.949595  0  0  -0.129067  0  3.970755  0  0  -0.084515  -0.115058  0  3.935382  0
+C  C47  1  0.98628613  0.22061461  0.73839652  1  0  -0.111442  0  3.703472  0  0  -0.120392  0  3.949606  0  0  -0.128947  0  3.970751  0  0  -0.084506  -0.114935  0  3.935411  0
+C  C48  1  0.57009861  0.61630513  0.77513229  1  0  -0.006727  0  3.701585  0  0  -0.037118  0  3.950828  0  0  -0.031357  0  3.96811  0  0  -0.062838  -0.040451  0  3.938908  0
+C  C49  1  0.92992428  0.88368788  0.27513273  1  0  -0.006752  0  3.701559  0  0  -0.037149  0  3.950769  0  0  -0.031382  0  3.968055  0  0  -0.062822  -0.040482  0  3.938851  0
+C  C50  1  0.42990784  0.38370867  0.22487002  1  0  -0.007095  0  3.701558  0  0  -0.037627  0  3.950837  0  0  -0.031808  0  3.968137  0  0  -0.062977  -0.040961  0  3.938919  0
+C  C51  1  0.07005157  0.11629149  0.72486834  1  0  -0.007194  0  3.701994  0  0  -0.03767  0  3.951204  0  0  -0.031854  0  3.968514  0  0  -0.062987  -0.041003  0  3.939288  0
+C  C52  1  0.74102836  0.60141674  0.82316673  1  0  -0.123088  0  3.773221  0  0  -0.098709  0  4.010942  0  0  -0.111982  0  4.035236  0  0  -0.01466  -0.09028  0  3.994694  0
+C  C53  1  0.75899291  0.89858180  0.32316671  1  0  -0.123004  0  3.772967  0  0  -0.098624  0  4.01071  0  0  -0.111898  0  4.035003  0  0  -0.014577  -0.090196  0  3.994461  0
+C  C54  1  0.25898790  0.39860036  0.17683312  1  0  -0.123114  0  3.772948  0  0  -0.098625  0  4.010661  0  0  -0.111906  0  4.034943  0  0  -0.014627  -0.090195  0  3.994412  0
+C  C55  1  0.24098516  0.10139677  0.67683272  1  0  -0.122937  0  3.772661  0  0  -0.098521  0  4.010438  0  0  -0.111794  0  4.03473  0  0  -0.014522  -0.090092  0  3.994193  0
+C  C56  1  0.81920455  0.69238401  0.85613272  1  0  0.126974  0  3.67862  0  0  0.084236  0  3.931952  0  0  0.093541  0  3.949184  0  0  0.048453  0.078334  0  3.920141  0
+C  C57  1  0.68081166  0.80762337  0.35613582  1  0  0.127163  0  3.678438  0  0  0.084439  0  3.931771  0  0  0.093752  0  3.949006  0  0  0.048419  0.078539  0  3.919954  0
+C  C58  1  0.18079900  0.30764202  0.14386303  1  0  0.12748  0  3.678167  0  0  0.084701  0  3.931581  0  0  0.094003  0  3.948798  0  0  0.04853  0.078798  0  3.919771  0
+C  C59  1  0.31919196  0.19235449  0.64386075  1  0  0.127352  0  3.677829  0  0  0.084646  0  3.931258  0  0  0.093915  0  3.948464  0  0  0.048421  0.078742  0  3.919452  0
+C  C60  1  0.83350264  0.48981055  0.83694623  1  0  0.589203  0  3.824155  0  0  0.537415  0  4.118919  0  0  0.570755  0  4.112248  0  0  0.235605  0.514846  0  4.12304  0
+C  C61  1  0.66651940  0.01018947  0.33695003  1  0  0.589212  0  3.82387  0  0  0.537323  0  4.118775  0  0  0.570664  0  4.112106  0  0  0.235551  0.514745  0  4.122905  0
+C  C62  1  0.16654174  0.51020750  0.16304788  1  0  0.589079  0  3.824457  0  0  0.537084  0  4.119504  0  0  0.570432  0  4.112837  0  0  0.235439  0.514519  0  4.123618  0
+C  C63  1  0.33343755  0.98978820  0.66305104  1  0  0.588951  0  3.824816  0  0  0.536936  0  4.119827  0  0  0.570276  0  4.113163  0  0  0.235352  0.514376  0  4.12395  0
+C  C64  1  0.11731375  0.38087986  0.89807085  1  0  0.145041  0  3.594656  0  0  0.085932  0  3.871018  0  0  0.095632  0  3.876163  0  0  -0.074936  0.079426  0  3.8673  0
+C  C65  1  0.38271182  0.11912240  0.39806918  1  0  0.145  0  3.594535  0  0  0.085827  0  3.870979  0  0  0.09553  0  3.876118  0  0  -0.074988  0.079315  0  3.867262  0
+C  C66  1  0.88271382  0.61913485  0.10192777  1  0  0.144627  0  3.594584  0  0  0.085595  0  3.870805  0  0  0.095296  0  3.875944  0  0  -0.074897  0.079094  0  3.867087  0
+C  C67  1  0.61729122  0.88086771  0.60193067  1  0  0.144694  0  3.594796  0  0  0.08558  0  3.87109  0  0  0.095283  0  3.876226  0  0  -0.074988  0.079082  0  3.867374  0
+C  C68  1  0.29664981  0.39581571  0.95101571  1  0  -0.323652  0  3.711377  0  0  -0.400304  0  3.956097  0  0  -0.40334  0  3.965117  0  0  -0.254694  -0.397895  0  3.949847  0
+C  C69  1  0.20335649  0.10418464  0.45101321  1  0  -0.323606  0  3.71129  0  0  -0.400262  0  3.956054  0  0  -0.403284  0  3.96508  0  0  -0.254654  -0.397855  0  3.949807  0
+C  C70  1  0.70334858  0.60419071  0.04898536  1  0  -0.323413  0  3.711327  0  0  -0.400195  0  3.956085  0  0  -0.403221  0  3.965103  0  0  -0.254726  -0.397781  0  3.949841  0
+C  C71  1  0.79665893  0.89581042  0.54898787  1  0  -0.323658  0  3.711487  0  0  -0.400442  0  3.95632  0  0  -0.403463  0  3.96534  0  0  -0.254819  -0.398037  0  3.950065  0
+I  I72  1  0.47945968  0.09542563  0.86014897  1  0  -0.286068  0  1.255709  0  0  -0.239935  0  1.60693  0  0  -0.259255  0  1.589214  0  0  -0.129357  -0.226885  0  1.620191  0
+I  I73  1  0.02053142  0.40456682  0.36015479  1  0  -0.286056  0  1.255704  0  0  -0.239947  0  1.606958  0  0  -0.25927  0  1.589242  0  0  -0.129346  -0.226897  0  1.620229  0
+I  I74  1  0.52053044  0.90458810  0.13985621  1  0  -0.286021  0  1.255696  0  0  -0.239897  0  1.60692  0  0  -0.259215  0  1.589207  0  0  -0.129326  -0.226848  0  1.620188  0
+I  I75  1  0.97947243  0.59541268  0.63985080  1  0  -0.286008  0  1.25573  0  0  -0.239899  0  1.60698  0  0  -0.259222  0  1.589275  0  0  -0.129304  -0.226851  0  1.620252  0
+I  I76  1  0.21088571  0.84434056  0.97822030  1  0  -0.288249  0  1.372699  0  0  -0.243958  0  1.743624  0  0  -0.264438  0  1.725458  0  0  -0.135089  -0.230077  0  1.757085  0
+I  I77  1  0.28909825  0.65566869  0.47821797  1  0  -0.288228  0  1.372696  0  0  -0.243914  0  1.743589  0  0  -0.264393  0  1.72542  0  0  -0.135069  -0.230037  0  1.75706  0
+I  I78  1  0.78911375  0.15567321  0.02178570  1  0  -0.288265  0  1.372684  0  0  -0.243956  0  1.743552  0  0  -0.264436  0  1.725388  0  0  -0.135099  -0.230078  0  1.757018  0
+I  I79  1  0.71089991  0.34433609  0.52177737  1  0  -0.288232  0  1.372786  0  0  -0.243905  0  1.743667  0  0  -0.264388  0  1.725511  0  0  -0.135073  -0.23003  0  1.757138  0
+N  N80  1  0.73449097  0.79241841  0.84318043  1  0  -0.295715  0  3.252785  0  0  -0.219885  0  3.515243  0  0  -0.241736  0  3.538203  0  0  -0.314748  -0.205015  0  3.499103  0
+N  N81  1  0.76548015  0.70757903  0.34318385  1  0  -0.29574  0  3.252601  0  0  -0.21995  0  3.515115  0  0  -0.2418  0  3.538066  0  0  -0.314629  -0.205082  0  3.498983  0
+N  N82  1  0.26549613  0.20760674  0.15681696  1  0  -0.295994  0  3.252373  0  0  -0.220152  0  3.514843  0  0  -0.242009  0  3.537799  0  0  -0.314842  -0.205281  0  3.498707  0
+N  N83  1  0.23451880  0.29239881  0.65681600  1  0  -0.295951  0  3.252318  0  0  -0.220076  0  3.514738  0  0  -0.241934  0  3.537709  0  0  -0.314727  -0.205205  0  3.498617  0
+O  O84  1  0.01200024  0.48789972  0.88235424  1  0  -0.334195  0  2.259335  0  0  -0.257293  0  2.495528  0  0  -0.280456  0  2.49518  0  0  -0.167034  -0.241359  0  2.495328  0
+O  O85  1  0.48802811  0.01210016  0.38235448  1  0  -0.334167  0  2.259349  0  0  -0.257182  0  2.495546  0  0  -0.280352  0  2.495204  0  0  -0.16696  -0.241229  0  2.495336  0
+O  O86  1  0.98800890  0.51211654  0.11764807  1  0  -0.334113  0  2.259556  0  0  -0.257163  0  2.495781  0  0  -0.280333  0  2.495439  0  0  -0.16703  -0.241234  0  2.49558  0
+O  O87  1  0.51197399  0.98788341  0.61764865  1  0  -0.334136  0  2.259342  0  0  -0.257049  0  2.495463  0  0  -0.280219  0  2.495132  0  0  -0.166988  -0.24113  0  2.495269  0
+O  O88  1  0.75432442  0.40872021  0.80963554  1  0  -0.523212  0  1.950966  0  0  -0.479321  0  2.170543  0  0  -0.499545  0  2.163691  0  0  -0.273618  -0.465437  0  2.1749  0
+O  O89  1  0.74570333  0.09127748  0.30963542  1  0  -0.523253  0  1.950741  0  0  -0.479326  0  2.170347  0  0  -0.499551  0  2.163495  0  0  -0.273629  -0.465439  0  2.174704  0
+O  O90  1  0.24575741  0.59129882  0.19035775  1  0  -0.523104  0  1.95112  0  0  -0.479091  0  2.170717  0  0  -0.499315  0  2.163856  0  0  -0.273481  -0.465212  0  2.17509  0
+O  O91  1  0.25424464  0.90870259  0.69035993  1  0  -0.522936  0  1.951673  0  0  -0.478933  0  2.171252  0  0  -0.499151  0  2.164388  0  0  -0.273398  -0.465054  0  2.175614  0

qmof_database/relaxed_structures/qmof-5382407.cif

@@ -0,0 +1,235 @@
+# generated using pymatgen
+data_Gd2Ni3H36(C2O3)12
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   14.41534393
+_cell_length_b   14.41535572
+_cell_length_c   15.85544466
+_cell_angle_alpha   90.00002769
+_cell_angle_beta   90.00012324
+_cell_angle_gamma   119.99999036
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Gd2Ni3H36(C2O3)12
+_chemical_formula_sum   'Gd4 Ni6 H72 C48 O72'
+_cell_volume   2853.37907645
+_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  0.33333274  0.66666832  0.74999962  1  2.214747  -0.000609  1.462911  1.943133  -0.001159  2.287641  -0.001
+Gd  Gd1  1  0.66666714  0.33333170  0.75000051  1  2.214488  -0.000609  1.462905  1.943123  -0.001159  2.287707  -0.001
+Gd  Gd2  1  0.66666794  0.33333361  0.25000002  1  2.214762  -0.000609  1.462916  1.943157  -0.001159  2.287618  -0.001
+Gd  Gd3  1  0.33333128  0.66666556  0.25000103  1  2.214504  -0.000609  1.462909  1.943196  -0.001159  2.287556  -0.001
+Ni  Ni4  1  0.99999903  0.49999956  0.99999953  1  1.234121  1.608533  0.620936  0.96191  1.797793  2.312457  1.599
+Ni  Ni5  1  0.50000006  0.99999910  0.99999979  1  1.231508  1.608495  0.620969  0.961948  1.7978  2.312293  1.599
+Ni  Ni6  1  0.49999968  0.49999960  0.99999968  1  1.226382  1.60842  0.620966  0.961921  1.797796  2.312209  1.599
+Ni  Ni7  1  0.49999950  0.49999973  0.49999982  1  1.226448  1.608419  0.620932  0.961866  1.797793  2.312262  1.599
+Ni  Ni8  1  0.50000062  0.00000012  0.50000034  1  1.234177  1.608535  0.620947  0.961934  1.797795  2.312368  1.599
+Ni  Ni9  1  0.99999995  0.49999997  0.49999968  1  1.231535  1.608494  0.620967  0.961988  1.797798  2.31224  1.599
+H  H10  1  0.18017870  0.63887408  0.94925468  1  0.639307  -7.1e-05  0.294313  0.380843  4e-06  0.953742  0.0
+H  H11  1  0.45869241  0.81981923  0.94925499  1  0.640973  -5.2e-05  0.294279  0.380842  3e-06  0.953752  0.0
+H  H12  1  0.36112521  0.54130697  0.94925547  1  0.639355  -8.3e-05  0.294366  0.380964  3e-06  0.953574  0.0
+H  H13  1  0.81981889  0.36112661  0.94925461  1  0.639274  -7.1e-05  0.2943  0.380872  4e-06  0.953719  0.0
+H  H14  1  0.54130510  0.18017737  0.94925619  1  0.640591  -5.3e-05  0.294347  0.380945  3e-06  0.95362  0.0
+H  H15  1  0.63887439  0.45869172  0.94925635  1  0.639997  -8.2e-05  0.294317  0.380869  3e-06  0.953715  0.0
+H  H16  1  0.54131042  0.36112645  0.55074392  1  0.639241  -7.6e-05  0.294321  0.380843  3e-06  0.953746  0.0
+H  H17  1  0.63887435  0.18018081  0.55074523  1  0.635983  -6.6e-05  0.294315  0.380889  4e-06  0.953684  0.0
+H  H18  1  0.81981995  0.45869391  0.55074232  1  0.640557  -5.3e-05  0.294364  0.380964  3e-06  0.953589  0.0
+H  H19  1  0.45869165  0.63887440  0.55074327  1  0.639219  -7.6e-05  0.294339  0.380899  3e-06  0.953659  0.0
+H  H20  1  0.36112772  0.81982004  0.55074384  1  0.636474  -6.5e-05  0.294299  0.38086  3e-06  0.953724  0.0
+H  H21  1  0.18018409  0.54131051  0.55074676  1  0.640901  -5.2e-05  0.294302  0.380835  3e-06  0.953744  0.0
+H  H22  1  0.81982020  0.36112687  0.05074370  1  0.63934  -7.2e-05  0.294308  0.380845  4e-06  0.953738  0.0
+H  H23  1  0.54130798  0.18018161  0.05074528  1  0.640865  -5.2e-05  0.29429  0.380857  3e-06  0.953728  0.0
+H  H24  1  0.63887489  0.45869278  0.05074418  1  0.639354  -8.3e-05  0.294352  0.380952  3e-06  0.953593  0.0
+H  H25  1  0.18018001  0.63887434  0.05074503  1  0.639284  -7.1e-05  0.294309  0.380863  4e-06  0.953711  0.0
+H  H26  1  0.45869412  0.81981909  0.05074408  1  0.64054  -5.3e-05  0.294347  0.380938  3e-06  0.953623  0.0
+H  H27  1  0.36112571  0.54130803  0.05074330  1  0.639699  -8.2e-05  0.294335  0.380881  3e-06  0.95369  0.0
+H  H28  1  0.45869077  0.63887359  0.44925573  1  0.639236  -7.6e-05  0.294338  0.380889  3e-06  0.953685  0.0
+H  H29  1  0.36112655  0.81981813  0.44925504  1  0.635979  -6.6e-05  0.294308  0.38085  4e-06  0.953733  0.0
+H  H30  1  0.18017767  0.54130415  0.44925796  1  0.640571  -5.3e-05  0.29437  0.380972  3e-06  0.953586  0.0
+H  H31  1  0.54130915  0.36112604  0.44925638  1  0.639215  -7.6e-05  0.294367  0.380962  3e-06  0.953586  0.0
+H  H32  1  0.63887526  0.18018099  0.44925580  1  0.636498  -6.6e-05  0.294308  0.380848  4e-06  0.953733  0.0
+H  H33  1  0.81981849  0.45869091  0.44925352  1  0.640749  -5.3e-05  0.29433  0.380867  3e-06  0.953703  0.0
+H  H34  1  0.17408145  0.35825887  0.84940437  1  0.095  -0.000258  0.121896  0.114507  -0.00032  0.942569  0.0
+H  H35  1  0.18417900  0.82592383  0.84940637  1  0.096816  -0.000259  0.121902  0.114512  -0.00032  0.942517  0.0
+H  H36  1  0.64174268  0.81582377  0.84940304  1  0.096836  -0.000258  0.12189  0.114494  -0.00032  0.942559  0.0
+H  H37  1  0.82592195  0.64174375  0.84940507  1  0.095425  -0.000257  0.121905  0.114509  -0.00032  0.942567  0.0
+H  H38  1  0.81582232  0.17407671  0.84940559  1  0.096975  -0.000259  0.121888  0.114512  -0.00032  0.942585  0.0
+H  H39  1  0.35825438  0.18417410  0.84940199  1  0.096802  -0.000258  0.121878  0.114491  -0.00032  0.942606  0.0
+H  H40  1  0.81582536  0.64174496  0.65059701  1  0.097349  -0.000258  0.121868  0.114483  -0.00032  0.942613  0.0
+H  H41  1  0.35825497  0.17407954  0.65059457  1  0.09538  -0.000258  0.121891  0.114494  -0.00032  0.942606  0.0
+H  H42  1  0.82591973  0.18417664  0.65059629  1  0.096951  -0.000259  0.121902  0.114524  -0.00032  0.942576  0.0
+H  H43  1  0.18417655  0.35825801  0.65059759  1  0.096843  -0.000258  0.1219  0.114507  -0.00032  0.942574  0.0
+H  H44  1  0.64174238  0.82591967  0.65059562  1  0.095394  -0.000257  0.121889  0.114522  -0.00032  0.942541  0.0
+H  H45  1  0.17407871  0.81582287  0.65059264  1  0.096934  -0.000259  0.121926  0.114514  -0.00032  0.942487  0.0
+H  H46  1  0.82591934  0.64174156  0.15059528  1  0.094998  -0.000258  0.121912  0.114556  -0.00032  0.942536  0.0
+H  H47  1  0.81582238  0.17407879  0.15059264  1  0.096794  -0.000259  0.121916  0.11451  -0.00032  0.942497  0.0
+H  H48  1  0.35825742  0.18417597  0.15059724  1  0.096839  -0.000258  0.121889  0.114499  -0.00032  0.94255  0.0
+H  H49  1  0.17407924  0.35825629  0.15059331  1  0.095408  -0.000258  0.121919  0.114509  -0.00032  0.94253  0.0
+H  H50  1  0.18417700  0.82591826  0.15059595  1  0.097004  -0.000259  0.121897  0.114522  -0.00032  0.942531  0.0
+H  H51  1  0.64174434  0.81582426  0.15059703  1  0.096818  -0.000258  0.121877  0.11448  -0.00032  0.942571  0.0
+H  H52  1  0.18417474  0.35825479  0.34940200  1  0.097365  -0.000258  0.121881  0.114493  -0.00032  0.9426  0.0
+H  H53  1  0.64174503  0.82592170  0.34940571  1  0.095409  -0.000258  0.121902  0.114494  -0.00032  0.942579  0.0
+H  H54  1  0.17407679  0.81582114  0.34940588  1  0.09694  -0.000259  0.121889  0.114508  -0.00032  0.942551  0.0
+H  H55  1  0.81582315  0.64174214  0.34940268  1  0.096846  -0.000258  0.121893  0.1145  -0.00032  0.942553  0.0
+H  H56  1  0.35825980  0.17408216  0.34940466  1  0.095429  -0.000258  0.121901  0.114528  -0.00032  0.942562  0.0
+H  H57  1  0.82592417  0.18417965  0.34940764  1  0.096947  -0.000259  0.121908  0.114514  -0.00032  0.942485  0.0
+H  H58  1  0.07660622  0.34851480  0.77404025  1  0.065772  -0.000241  0.109008  0.087401  -0.000294  0.999382  0.0
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+O  O178  1  0.80502619  0.41984093  0.14507281  1  -1.197772  5e-06  -0.375252  -0.644954  -0.000997  2.288929  0.0
+O  O179  1  0.61481802  0.19498469  0.14507195  1  -1.198069  3e-06  -0.375075  -0.644679  -0.000994  2.288426  0.0
+O  O180  1  0.58016003  0.38518222  0.14507196  1  -1.200812  -6e-06  -0.375239  -0.644934  -0.000996  2.2891  0.0
+O  O181  1  0.19497862  0.58016315  0.14507036  1  -1.19763  7e-06  -0.375204  -0.644938  -0.000996  2.288851  0.0
+O  O182  1  0.38518121  0.80501943  0.14507186  1  -1.198554  -1e-06  -0.375168  -0.644757  -0.000997  2.289063  0.0
+O  O183  1  0.41983971  0.61482000  0.14506933  1  -1.200794  -3e-06  -0.375217  -0.644962  -0.000994  2.288929  0.0
+O  O184  1  0.38517870  0.58015968  0.35493221  1  -1.200777  -3e-06  -0.375218  -0.644984  -0.000994  2.288826  0.0
+O  O185  1  0.41983695  0.80502043  0.35492851  1  -1.197678  7e-06  -0.375215  -0.644927  -0.000996  2.288852  0.0
+O  O186  1  0.19497258  0.61481478  0.35492825  1  -1.198234  -1e-06  -0.375249  -0.644912  -0.000998  2.288851  0.0
+O  O187  1  0.61482039  0.41984163  0.35492925  1  -1.200922  -5e-06  -0.375246  -0.64494  -0.000996  2.289096  0.0
+O  O188  1  0.58016155  0.19497869  0.35492916  1  -1.197961  6e-06  -0.37522  -0.644934  -0.000996  2.289031  0.0
+O  O189  1  0.80501705  0.38518349  0.35492879  1  -1.198036  3e-06  -0.37516  -0.64481  -0.000994  2.288506  0.0
+O  O190  1  0.23364121  0.46728573  0.75000011  1  -1.101803  0.003152  -0.266107  -0.253664  0.001523  2.753808  0.002
+O  O191  1  0.23364112  0.76635978  0.74999955  1  -1.104102  0.003147  -0.266129  -0.253655  0.001523  2.753717  0.002
+O  O192  1  0.53271550  0.76635986  0.74999984  1  -1.101473  0.003152  -0.26612  -0.253689  0.001523  2.753782  0.002
+O  O193  1  0.76635926  0.53271648  0.75000065  1  -1.102541  0.003152  -0.266076  -0.253587  0.001523  2.753677  0.002
+O  O194  1  0.76635817  0.23363805  0.75000121  1  -1.104577  0.003148  -0.266155  -0.253629  0.001523  2.753767  0.002
+O  O195  1  0.46728318  0.23364136  0.74999903  1  -1.102176  0.003151  -0.26609  -0.253601  0.001523  2.753702  0.002
+O  O196  1  0.76635919  0.53271511  0.24999953  1  -1.101779  0.003152  -0.266138  -0.253718  0.001523  2.75382  0.002
+O  O197  1  0.76635967  0.23364066  0.25000073  1  -1.104083  0.003147  -0.266109  -0.25362  0.001523  2.75368  0.002
+O  O198  1  0.46728559  0.23364167  0.25000044  1  -1.101519  0.003152  -0.266112  -0.253652  0.001523  2.75384  0.002
+O  O199  1  0.23364015  0.46728257  0.24999837  1  -1.102562  0.003152  -0.266089  -0.25361  0.001523  2.753682  0.002
+O  O200  1  0.23363857  0.76635673  0.25000159  1  -1.104554  0.003149  -0.266143  -0.253647  0.001523  2.753733  0.002
+O  O201  1  0.53271652  0.76635878  0.25000125  1  -1.102194  0.003151  -0.266087  -0.253623  0.001523  2.75376  0.002

qmof_database/relaxed_structures/qmof-559f6f4.cif

@@ -0,0 +1,115 @@
+# generated using pymatgen
+data_Zn2H15C46I9(NO4)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   12.58145728
+_cell_length_b   13.54561064
+_cell_length_c   15.27998861
+_cell_angle_alpha   86.42548280
+_cell_angle_beta   69.01383427
+_cell_angle_gamma   80.04520872
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn2H15C46I9(NO4)2
+_chemical_formula_sum   'Zn2 H15 C46 I9 N2 O8'
+_cell_volume   2394.72824085
+_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_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  0.62501170  0.50792996  0.46433207  1  1.318714  0  0.678773  0.888919  0  2.338918  0
+Zn  Zn1  1  0.37520762  0.48577068  0.53328371  1  1.306869  0  0.672074  0.884627  0  2.236736  0
+H  H2  1  0.22408441  0.62990567  0.48543877  1  0.164954  0  0.112827  0.137323  0  1.046585  0
+H  H3  1  0.34910629  0.59887452  0.26277205  1  0.10741  0  0.105159  0.114338  0  0.999554  0
+H  H4  1  0.24917241  0.95693846  0.74336449  1  0.10098  0  0.0868  0.104825  0  1.048275  0
+H  H5  1  0.56032829  0.82150400  0.45403946  1  0.070513  0  0.10619  0.107243  0  1.026239  0
+H  H6  1  0.69387156  0.23045933  0.32036487  1  0.09703  0  0.083444  0.085467  0  1.080026  0
+H  H7  1  0.63770005  0.92506088  0.36438552  1  0.054332  0  0.102749  0.102486  0  1.010945  0
+H  H8  1  0.73568097  0.05475562  0.26158887  1  0.052077  0  0.104293  0.103365  0  0.986935  0
+H  H9  1  0.72296539  0.68523730  0.40574085  1  0.126631  0  0.12467  0.104563  0  0.998673  0
+H  H10  1  0.08256924  0.73375114  0.42667524  1  0.075301  0  0.113709  0.117314  0  0.976017  0
+H  H11  1  0.89652301  0.75854827  0.39962262  1  0.071538  0  0.116733  0.125507  0  0.982665  0
+H  H12  1  0.96121292  0.32530015  0.53871464  1  0.124554  0  0.093169  0.096944  0  1.063684  0
+H  H13  1  0.07868874  0.24616998  0.63067434  1  0.101572  0  0.108241  0.133323  0  0.974387  0
+H  H14  1  0.78734580  0.38104616  0.99667462  1  0.080195  0  0.084557  0.099523  0  1.074551  0
+H  H15  1  0.68079170  0.44528782  0.72278651  1  0.107029  0  0.089678  0.103988  0  1.06116  0
+H  H16  1  0.27292560  0.68815959  0.14280595  1  0.074606  0  0.100973  0.117255  0  0.995868  0
+C  C17  1  0.55600997  0.30440874  0.48235604  1  1.586609  0  0.207043  0.598634  0  4.18938  0
+C  C18  1  0.42324195  0.57179007  0.11332679  1  0.023683  0  -0.008956  0.087207  0  4.060627  0
+C  C19  1  0.71220416  0.42050930  0.98241418  1  0.026941  0  -0.108234  -0.173661  0  4.01204  0
+C  C20  1  0.70991256  0.42436060  0.89369875  1  -0.276747  0  -0.046196  0.029064  0  3.906832  0
+C  C21  1  0.61189459  0.47343109  0.87181409  1  0.053681  0  -0.017179  0.040788  0  4.035571  0
+C  C22  1  0.51593450  0.52358141  0.94675430  1  -0.003112  0  0.009994  0.032339  0  3.879737  0
+C  C23  1  0.41546517  0.57320169  0.92789521  1  0.026332  0  -0.015986  0.011209  0  3.968495  0
+C  C24  1  0.33373645  0.64040437  0.00026866  1  -0.240266  0  -0.051363  0.022741  0  3.892021  0
+C  C25  1  0.33504043  0.63646178  0.08958094  1  0.023097  0  -0.097615  -0.164983  0  3.98762  0
+C  C26  1  0.60540730  0.47519060  0.78230066  1  -0.04017  0  -0.093317  -0.134693  0  3.952394  0
+C  C27  1  0.50243135  0.50906750  0.76640543  1  0.035258  0  -0.023771  -0.049965  0  3.945124  0
+C  C28  1  0.50829858  0.49902259  0.66631649  1  1.570355  0  0.208637  0.598213  0  4.158453  0
+C  C29  1  0.40457204  0.55075357  0.84199003  1  -0.220084  0  -0.041862  0.008637  0  3.798584  0
+C  C30  1  0.31702410  0.92790648  0.67873093  1  0.056357  0  -0.107378  -0.173916  0  3.984559  0
+C  C31  1  0.40501802  0.79688222  0.56148571  1  0.005089  0  -0.021741  -0.060623  0  3.945913  0
+C  C32  1  0.66211040  0.17011462  0.36803036  1  -0.047443  0  -0.093011  -0.094539  0  3.9766  0
+C  C33  1  0.68299795  0.07190746  0.33465616  1  -0.047947  0  -0.094096  -0.08136  0  4.049709  0
+C  C34  1  0.62970127  0.99885587  0.39286706  1  -0.031738  0  -0.091629  -0.131931  0  4.004703  0
+C  C35  1  0.56111947  0.01993581  0.48760951  1  -0.036602  0  -0.002247  0.043031  0  3.961271  0
+C  C36  1  0.55227694  0.11654452  0.52451184  1  0.03182  0  -0.006593  0.036984  0  3.94042  0
+C  C37  1  0.48980287  0.95042385  0.54579878  1  0.083042  0  -0.005174  0.036161  0  3.972742  0
+C  C38  1  0.40939410  0.98132677  0.63628380  1  -0.037934  0  -0.010177  0.075076  0  3.989005  0
+C  C39  1  0.42907961  0.68930925  0.53055366  1  1.595493  0  0.216425  0.607328  0  4.148301  0
+C  C40  1  0.43002450  0.06472278  0.67917161  1  -0.232441  0  -0.060939  -0.038287  0  3.903528  0
+C  C41  1  0.50271585  0.12802991  0.62564549  1  -0.181963  0  -0.056142  -0.031152  0  3.897252  0
+C  C42  1  0.49055627  0.85452188  0.51576466  1  -0.031149  0  -0.078889  -0.123404  0  3.953324  0
+C  C43  1  0.30975441  0.84136101  0.63833572  1  -0.245757  0  -0.042257  0.060165  0  3.874216  0
+C  C44  1  0.59488088  0.19383879  0.46093267  1  -0.009158  0  -0.015509  -0.055443  0  3.902649  0
+C  C45  1  0.89263833  0.67912766  0.41358315  1  0.051486  0  -0.080697  -0.178365  0  3.965519  0
+C  C46  1  0.17805158  0.36687540  0.60585790  1  0.360082  0  0.090551  0.210829  0  3.908099  0
+C  C47  1  0.09486902  0.31678138  0.59427844  1  0.017775  0  -0.09616  -0.148616  0  3.983489  0
+C  C48  1  0.03085826  0.36094796  0.54169275  1  -0.088671  0  -0.072165  -0.061123  0  3.973964  0
+C  C49  1  0.04931295  0.45505713  0.49910403  1  0.064204  0  0.000797  0.004755  0  3.937284  0
+C  C50  1  0.51184454  0.51196034  0.32594069  1  1.616976  0  0.214056  0.608341  0  4.157832  0
+C  C51  1  0.13891936  0.49871716  0.51069339  1  0.423675  0  0.12551  0.230206  0  3.905687  0
+C  C52  1  0.97328154  0.51296181  0.45573320  1  0.032817  0  0.00208  -0.028062  0  3.915408  0
+C  C53  1  0.98048641  0.61685947  0.43738939  1  -0.056802  0  0.010072  0.114268  0  4.00785  0
+C  C54  1  0.07561406  0.65538021  0.44507136  1  -0.023862  0  -0.075633  -0.114643  0  3.963684  0
+C  C55  1  0.15436171  0.59808013  0.47737740  1  -0.032305  0  -0.072911  -0.134497  0  3.930377  0
+C  C56  1  0.88617094  0.47763851  0.43245933  1  0.422423  0  0.103767  0.161138  0  3.830817  0
+C  C57  1  0.79927445  0.63950802  0.41334491  1  0.431142  0  0.045471  0.100737  0  3.936641  0
+C  C58  1  0.42352730  0.56329948  0.20514652  1  -0.002199  0  -0.080096  -0.136129  0  3.923624  0
+C  C59  1  0.51841906  0.51173329  0.22535517  1  -0.037613  0  -0.017978  -0.045709  0  3.974506  0
+C  C60  1  0.61549643  0.46582827  0.15203561  1  -0.201005  0  -0.038771  -0.007907  0  3.801124  0
+C  C61  1  0.61669972  0.46812312  0.05879906  1  -0.002724  0  -0.011339  0.059294  0  4.015131  0
+C  C62  1  0.51889746  0.52153835  0.03941471  1  0.014317  0  0.003765  0.004625  0  3.910815  0
+I  I63  1  0.35482208  0.07766544  0.82600729  1  0.142473  0  0.081415  -0.000285  0  1.593647  0
+I  I64  1  0.56609659  0.22914187  0.68621033  1  0.156432  0  0.099374  0.023977  0  1.715182  0
+I  I65  1  0.76193792  0.38886263  0.17928513  1  0.125036  0  0.089195  -0.012997  0  1.614106  0
+I  I66  1  0.90644249  0.32807597  0.38892953  1  0.189459  0  0.145699  0.041904  0  1.554778  0
+I  I67  1  0.24056708  0.30915094  0.71117026  1  0.227802  0  0.125952  0.005463  0  1.879365  0
+I  I68  1  0.85847056  0.35610924  0.78631682  1  0.091704  0  0.067437  -0.051282  0  1.570753  0
+I  I69  1  0.23670847  0.55679261  0.84166228  1  0.177607  0  0.080616  0.006816  0  1.822142  0
+I  I70  1  0.23298475  0.77050620  0.96883508  1  0.095698  0  0.031464  -0.075464  0  1.519658  0
+I  I71  1  0.15033878  0.78947032  0.69286188  1  0.125739  0  0.057671  -0.029934  0  1.496482  0
+N  N72  1  0.79716578  0.53903570  0.42090978  1  -1.250943  0  -0.321718  -0.252452  0  3.507078  0
+N  N73  1  0.20545989  0.45179221  0.56096054  1  -1.200244  0  -0.308656  -0.28864  0  3.391563  0
+O  O74  1  0.63386640  0.35952057  0.45373202  1  -1.177162  0  -0.32428  -0.574071  0  2.489731  0
+O  O75  1  0.44804846  0.33430707  0.51864025  1  -1.159466  0  -0.316245  -0.545784  0  2.369648  0
+O  O76  1  0.60841143  0.49629257  0.60385124  1  -1.157546  0  -0.320612  -0.542066  0  2.309015  0
+O  O77  1  0.41609201  0.49486185  0.65180665  1  -1.169974  0  -0.314768  -0.553377  0  2.474774  0
+O  O78  1  0.53581339  0.65267109  0.49808756  1  -1.168258  0  -0.31354  -0.554391  0  2.361917  0
+O  O79  1  0.34589870  0.64265523  0.54086211  1  -1.175692  0  -0.311851  -0.543476  0  2.391755  0
+O  O80  1  0.59950005  0.53238223  0.33929846  1  -1.159106  0  -0.318339  -0.54604  0  2.385742  0
+O  O81  1  0.41846866  0.49331265  0.38815452  1  -1.172822  0  -0.315008  -0.547673  0  2.299325  0

qmof_database/relaxed_structures/qmof-56ace0f.cif

@@ -0,0 +1,131 @@
+# generated using pymatgen
+data_NaH11C4O5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.90438935
+_cell_length_b   11.75445772
+_cell_length_c   12.08121818
+_cell_angle_alpha   65.18533363
+_cell_angle_beta   75.52286483
+_cell_angle_gamma   75.08369687
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   NaH11C4O5
+_chemical_formula_sum   'Na4 H44 C16 O20'
+_cell_volume   725.71298195
+_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
+Na  Na0  1  0.88637917  0.73002737  0.76127121  1  0  0.884546  0  0.431186  0  0  0.839561  0  0.588933  0  0  0.849817  0  0.566815  0  0  0.695759  0.832131  0  0.604647  0
+Na  Na1  1  0.37707379  0.76962383  0.73892186  1  0  0.884016  0  0.431532  0  0  0.838803  0  0.589648  0  0  0.848881  0  0.56777  0  0  0.695975  0.831473  0  0.605166  0
+Na  Na2  1  0.11363103  0.26997172  0.23873427  1  0  0.884537  0  0.431167  0  0  0.839555  0  0.588913  0  0  0.849816  0  0.566792  0  0  0.695734  0.832126  0  0.604626  0
+Na  Na3  1  0.62293483  0.23036639  0.26106855  1  0  0.883987  0  0.431612  0  0  0.838818  0  0.589682  0  0  0.848898  0  0.56778  0  0  0.696004  0.831484  0  0.605203  0
+H  H4  1  0.46766084  0.75754173  0.04533990  1  0  0.358642  0  0.914373  0  0  0.327204  0  0.998171  0  0  0.339118  0  0.984817  0  0  0.289448  0.318665  0  1.007871  0
+H  H5  1  0.27500788  0.74263000  0.45536009  1  0  0.358126  0  0.916255  0  0  0.326584  0  1.000307  0  0  0.338516  0  0.986947  0  0  0.288682  0.318033  0  1.010019  0
+H  H6  1  0.53228177  0.24245943  0.95468602  1  0  0.358802  0  0.914159  0  0  0.327279  0  0.998097  0  0  0.339194  0  0.984739  0  0  0.289529  0.318742  0  1.007794  0
+H  H7  1  0.72506349  0.25738668  0.54462200  1  0  0.358176  0  0.915943  0  0  0.326535  0  1.000185  0  0  0.338464  0  0.986828  0  0  0.288669  0.317983  0  1.009902  0
+H  H8  1  0.00854669  0.96867811  0.61541850  1  0  0.408251  0  0.91497  0  0  0.378691  0  0.977827  0  0  0.389107  0  0.962841  0  0  0.280007  0.371429  0  0.988254  0
+H  H9  1  0.59466409  0.53153302  0.88471266  1  0  0.408337  0  0.914501  0  0  0.378705  0  0.977612  0  0  0.389087  0  0.962657  0  0  0.280405  0.371467  0  0.988009  0
+H  H10  1  0.99144110  0.03133987  0.38459338  1  0  0.408307  0  0.914924  0  0  0.378718  0  0.977838  0  0  0.389138  0  0.962843  0  0  0.279991  0.371458  0  0.988265  0
+H  H11  1  0.40530984  0.46847463  0.11527996  1  0  0.408358  0  0.914486  0  0  0.378692  0  0.977635  0  0  0.389081  0  0.96268  0  0  0.280376  0.371453  0  0.988034  0
+H  H12  1  0.11014830  0.88374818  0.53153467  1  0  0.406874  0  0.916942  0  0  0.374298  0  0.98489  0  0  0.385457  0  0.968687  0  0  0.278301  0.366481  0  0.996235  0
+H  H13  1  0.52534485  0.61605767  0.96890695  1  0  0.406257  0  0.917569  0  0  0.373976  0  0.985191  0  0  0.385119  0  0.968996  0  0  0.278141  0.366175  0  0.996522  0
+H  H14  1  0.88984145  0.11626575  0.46848134  1  0  0.406915  0  0.916873  0  0  0.374285  0  0.984884  0  0  0.385439  0  0.96869  0  0  0.278311  0.36647  0  0.996224  0
+H  H15  1  0.47465178  0.38394211  0.03109078  1  0  0.406235  0  0.917623  0  0  0.373975  0  0.985214  0  0  0.385121  0  0.969018  0  0  0.278138  0.366174  0  0.996546  0
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+H  H18  1  0.73651596  0.40922082  0.35180790  1  0  0.413418  0  0.892684  0  0  0.383388  0  0.955847  0  0  0.393991  0  0.940174  0  0  0.288682  0.375912  0  0.966895  0
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+C  C48  1  0.99628183  0.86362878  0.95025089  1  0  0.019504  0  3.605112  0  0  -0.040727  0  3.87584  0  0  -0.035184  0  3.881351  0  0  -0.075509  -0.044332  0  3.872077  0
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+O  O75  1  0.87361924  0.11246695  0.60674699  1  0  -0.731859  0  1.954219  0  0  -0.649469  0  2.159331  0  0  -0.674937  0  2.151208  0  0  -0.394354  -0.631248  0  2.164765  0
+O  O76  1  0.09819690  0.88256259  0.61712148  1  0  -0.96932  0  1.820411  0  0  -0.921762  0  2.019852  0  0  -0.939613  0  1.985583  0  0  -0.76751  -0.909014  0  2.043623  0
+O  O77  1  0.59925174  0.61728479  0.88324363  1  0  -0.968014  0  1.821964  0  0  -0.920646  0  2.020555  0  0  -0.938467  0  1.986414  0  0  -0.766795  -0.907918  0  2.044237  0
+O  O78  1  0.90177462  0.11745049  0.38289410  1  0  -0.969427  0  1.820377  0  0  -0.921741  0  2.019809  0  0  -0.939594  0  1.985541  0  0  -0.767481  -0.908993  0  2.043576  0
+O  O79  1  0.40075332  0.38271479  0.11675627  1  0  -0.968038  0  1.821919  0  0  -0.920664  0  2.020543  0  0  -0.938503  0  1.986374  0  0  -0.766794  -0.907939  0  2.044233  0
+O  O80  1  0.25221529  0.58052343  0.73529613  1  0  -0.902557  0  1.759912  0  0  -0.858427  0  1.931441  0  0  -0.874729  0  1.898503  0  0  -0.666313  -0.846838  0  1.954577  0
+O  O81  1  0.56299966  0.91873570  0.76572071  1  0  -0.901834  0  1.760087  0  0  -0.857441  0  1.931125  0  0  -0.873715  0  1.898098  0  0  -0.665402  -0.845936  0  1.954336  0
+O  O82  1  0.74778725  0.41948857  0.26467758  1  0  -0.902724  0  1.75974  0  0  -0.858698  0  1.931309  0  0  -0.874988  0  1.898326  0  0  -0.666435  -0.847114  0  1.954439  0
+O  O83  1  0.43696348  0.08124754  0.23429830  1  0  -0.901763  0  1.760127  0  0  -0.857423  0  1.931219  0  0  -0.873698  0  1.898187  0  0  -0.665514  -0.845921  0  1.954427  0

qmof_database/relaxed_structures/qmof-5be9d77.cif

@@ -0,0 +1,189 @@
+# generated using pymatgen
+data_Zn3H7C43N13O12
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   21.83672128
+_cell_length_b   21.69477144
+_cell_length_c   22.06267820
+_cell_angle_alpha   61.00144152
+_cell_angle_beta   60.32091717
+_cell_angle_gamma   89.96704248
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn3H7C43N13O12
+_chemical_formula_sum   'Zn6 H14 C86 N26 O24'
+_cell_volume   7537.73187654
+_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  0.06006383  0.00005092  0.00001555  1  1.342142  0  0.764618  1.006076  0  2.079548  0
+Zn  Zn1  1  0.96283743  0.45852316  0.08287682  1  1.309781  0  0.764929  1.004276  0  2.010215  0
+Zn  Zn2  1  0.04568363  0.54147985  0.91710445  1  1.319887  0  0.765157  1.004529  0  2.009838  0
+Zn  Zn3  1  0.93188628  0.00009984  0.99990992  1  1.329364  0  0.751229  0.987915  0  2.047992  0
+Zn  Zn4  1  0.50382469  0.43907954  0.00083990  1  1.316448  0  0.760721  0.995751  0  2.021343  0
+Zn  Zn5  1  0.50463304  0.56090291  0.99916766  1  1.316038  0  0.760695  0.995224  0  2.021559  0
+H  H6  1  0.63703687  0.77464797  0.56653339  1  0.168333  0  0.141795  0.148336  0  0.930289  0
+H  H7  1  0.21689533  0.11836089  0.57131425  1  0.13185  0  0.13981  0.141726  0  0.926179  0
+H  H8  1  0.78779532  0.88164791  0.42859172  1  0.149418  0  0.139579  0.14132  0  0.927284  0
+H  H9  1  0.79667734  0.74798620  0.57884423  1  0.137567  0  0.140599  0.142915  0  0.926611  0
+H  H10  1  0.37557112  0.25249435  0.42103559  1  0.154154  0  0.140658  0.143227  0  0.925462  0
+H  H11  1  0.92385280  0.83295381  0.93838406  1  0.140156  0  0.134851  0.149121  0  0.949719  0
+H  H12  1  0.86194977  0.16714696  0.06142544  1  0.134609  0  0.134347  0.148468  0  0.950659  0
+H  H13  1  0.20368913  0.22503349  0.43353685  1  0.142104  0  0.141946  0.148361  0  0.930004  0
+H  H14  1  0.87823217  0.73916199  0.43073048  1  0.13914  0  0.140791  0.145128  0  0.932138  0
+H  H15  1  0.30866456  0.26127851  0.56917976  1  0.145093  0  0.140825  0.145586  0  0.930641  0
+H  H16  1  0.26343264  0.58088845  0.86589959  1  0.14249  0  0.129602  0.142885  0  0.961377  0
+H  H17  1  0.12961696  0.41936113  0.13330862  1  0.154787  0  0.129583  0.14327  0  0.961012  0
+H  H18  1  0.66962368  0.56404034  0.05397738  1  0.137479  0  0.129336  0.142751  0  0.961168  0
+H  H19  1  0.72379136  0.43548423  0.94592788  1  0.138883  0  0.129216  0.14243  0  0.961502  0
+C  C20  1  0.96957756  0.88257010  0.00467131  1  1.582468  0  0.229727  0.609598  0  4.147228  0
+C  C21  1  0.19631799  0.16609147  0.55232992  1  0.057702  0  -0.035169  -0.072726  0  3.827407  0
+C  C22  1  0.19126933  0.28359470  0.55813960  1  0.171445  0  0.068104  0.035469  0  3.808934  0
+C  C23  1  0.68766515  0.66910515  0.54281452  1  0.188761  0  0.068035  0.03504  0  3.808935  0
+C  C24  1  0.22992120  0.33067841  0.45736959  1  0.192723  0  0.068119  0.034697  0  3.809397  0
+C  C25  1  0.62357644  0.62265681  0.74794117  1  0.056171  0  0.002217  -0.079291  0  3.869729  0
+C  C26  1  0.37114073  0.37779408  0.25201991  1  -0.111687  0  0.002879  -0.078626  0  3.868145  0
+C  C27  1  0.79822756  0.79119661  0.41420786  1  0.121767  0  0.034833  0.098094  0  3.839071  0
+C  C28  1  0.74840859  0.83375688  0.44767039  1  0.043285  0  -0.035139  -0.073274  0  3.832043  0
+C  C29  1  0.21237796  0.20875913  0.58579758  1  0.133447  0  0.034291  0.09753  0  3.837562  0
+C  C30  1  0.78994816  0.71843393  0.55254107  1  0.084628  0  -0.035289  -0.074971  0  3.835012  0
+C  C31  1  0.34234170  0.28196672  0.44736575  1  0.038039  0  -0.035648  -0.075471  0  3.833856  0
+C  C32  1  0.70710397  0.70584338  0.58113987  1  0.142969  0  0.034786  0.099076  0  3.839056  0
+C  C33  1  0.28805579  0.29425409  0.41884840  1  0.16251  0  0.034964  0.099923  0  3.838594  0
+C  C34  1  0.80784204  0.65027807  0.58714921  1  0.851662  0  0.16829  0.224115  0  3.960133  0
+C  C35  1  0.39463075  0.35023307  0.41276782  1  0.837345  0  0.168847  0.224775  0  3.96042  0
+C  C36  1  0.89310913  0.83607973  0.42676184  1  0.842473  0  0.17633  0.237823  0  3.957619  0
+C  C37  1  0.32019913  0.16448114  0.57300870  1  0.858292  0  0.176401  0.237735  0  3.956274  0
+C  C38  1  0.93948623  0.72469644  0.91301229  1  0.828359  0  0.182266  0.235721  0  3.999088  0
+C  C39  1  0.65951700  0.65978875  0.67190450  1  -0.324873  0  -0.029651  -0.07861  0  4.038311  0
+C  C40  1  0.85184850  0.27510040  0.08749465  1  0.875907  0  0.182126  0.23475  0  3.998779  0
+C  C41  1  0.04905728  0.65675110  0.07669156  1  0.880773  0  0.180582  0.234843  0  4.005003  0
+C  C42  1  0.12506886  0.34305105  0.92423905  1  0.87076  0  0.180507  0.234322  0  4.006051  0
+C  C43  1  0.02734314  0.77709198  0.09087352  1  0.831112  0  0.176873  0.229601  0  4.013218  0
+C  C44  1  0.11793745  0.22297370  0.90952672  1  0.876993  0  0.178006  0.231132  0  4.015716  0
+C  C45  1  0.33115688  0.34037719  0.32807973  1  -0.111924  0  -0.029949  -0.079428  0  4.037973  0
+C  C46  1  0.78488547  0.56988371  0.06615499  1  0.821155  0  0.184831  0.245208  0  3.996597  0
+C  C47  1  0.85157310  0.43014730  0.93322561  1  0.859326  0  0.184284  0.243591  0  3.99854  0
+C  C48  1  0.39501342  0.59381283  0.84780169  1  0.878927  0  0.184458  0.242867  0  3.991243  0
+C  C49  1  0.24290090  0.40613164  0.15169448  1  0.809613  0  0.185016  0.24246  0  3.991533  0
+C  C50  1  0.71508346  0.73102275  0.39595535  1  0.873944  0  0.177427  0.193093  0  3.94363  0
+C  C51  1  0.11045770  0.26827364  0.60429645  1  0.85637  0  0.17727  0.192117  0  3.94454  0
+C  C52  1  0.79967492  0.67416765  0.41971406  1  0.881988  0  0.181317  0.19398  0  3.944184  0
+C  C53  1  0.21850600  0.32567096  0.58053137  1  0.874922  0  0.181954  0.193905  0  3.943925  0
+C  C54  1  0.68407332  0.59075811  0.58259636  1  0.865133  0  0.178647  0.194251  0  3.942085  0
+C  C55  1  0.26571382  0.40907462  0.41771980  1  0.853647  0  0.177612  0.194289  0  3.940053  0
+C  C56  1  0.61357462  0.67121082  0.56068628  1  0.857991  0  0.182189  0.194755  0  3.931282  0
+C  C57  1  0.17375658  0.32826537  0.43952350  1  0.86277  0  0.182094  0.195222  0  3.931775  0
+C  C58  1  0.70790853  0.86417798  0.40956012  1  0.838541  0  0.168056  0.223777  0  3.963232  0
+C  C59  1  0.11776793  0.13539678  0.59044358  1  0.819775  0  0.16814  0.223045  0  3.963145  0
+C  C60  1  0.70767966  0.82002164  0.58220713  1  0.834563  0  0.176196  0.237167  0  3.956356  0
+C  C61  1  0.84877583  0.83783114  0.32357466  1  -0.018391  0  -0.028414  -0.076491  0  4.045117  0
+C  C62  1  0.29040102  0.18017617  0.41765269  1  0.857947  0  0.176399  0.237261  0  3.957297  0
+C  C63  1  0.17242258  0.16217242  0.67641328  1  0.100442  0  -0.028736  -0.076536  0  4.044186  0
+C  C64  1  0.97416277  0.11757687  0.99527888  1  1.587091  0  0.229501  0.608458  0  4.147324  0
+C  C65  1  0.89318594  0.87729922  0.24806600  1  -0.17526  0  -0.00168  -0.0902  0  3.865194  0
+C  C66  1  0.14144056  0.12277015  0.75190439  1  -0.278136  0  -0.001281  -0.09023  0  3.863497  0
+C  C67  1  0.94934242  0.79665792  0.96668249  1  0.055784  0  -0.039529  -0.089302  0  3.85619  0
+C  C68  1  0.91563168  0.20332075  0.03347763  1  0.059764  0  -0.038671  -0.088874  0  3.853638  0
+C  C69  1  0.96068056  0.73619886  0.95942067  1  0.103061  0  0.035437  0.073207  0  4.026915  0
+C  C70  1  0.91947580  0.26353737  0.04116596  1  0.075259  0  0.034877  0.074837  0  4.022774  0
+C  C71  1  0.99217269  0.68838998  0.99758205  1  0.074053  0  0.030056  -0.047485  0  3.832435  0
+C  C72  1  0.98901529  0.31117734  0.00343994  1  0.061929  0  0.030999  -0.046007  0  3.831827  0
+C  C73  1  0.01373273  0.70267282  0.04113309  1  0.113316  0  0.040211  0.035077  0  3.985808  0
+C  C74  1  0.05426551  0.29710882  0.95968305  1  0.100351  0  0.039591  0.034527  0  3.986979  0
+C  C75  1  0.00482838  0.76527661  0.04562930  1  0.140639  0  0.042018  0.043157  0  3.970481  0
+C  C76  1  0.05008322  0.23469678  0.95482723  1  0.106942  0  0.042515  0.043783  0  3.970314  0
+C  C77  1  0.93959763  0.92381907  0.15722113  1  1.661389  0  0.237471  0.674046  0  4.199852  0
+C  C78  1  0.09703596  0.07627294  0.84275913  1  1.645133  0  0.238448  0.674841  0  4.198684  0
+C  C79  1  0.97246208  0.81229557  0.00764749  1  0.01557  0  0.014125  -0.032425  0  3.905891  0
+C  C80  1  0.69532462  0.78391394  0.54638716  1  0.078791  0  -0.035747  -0.083245  0  3.82747  0
+C  C81  1  0.97982976  0.18776011  0.99251278  1  0.03877  0  0.013397  -0.033766  0  3.903399  0
+C  C82  1  0.31829892  0.49988642  0.99970103  1  0.032156  0  0.029476  -0.041843  0  3.836127  0
+C  C83  1  0.62172102  0.49970146  0.99999816  1  1.576976  0  0.229603  0.604281  0  4.156521  0
+C  C84  1  0.58163361  0.57813930  0.83866985  1  1.751957  0  0.237466  0.669335  0  4.224548  0
+C  C85  1  0.42004259  0.42251187  0.16128303  1  1.713882  0  0.236778  0.669485  0  4.224203  0
+C  C86  1  0.24187700  0.21602377  0.45361450  1  0.106413  0  -0.036205  -0.084113  0  3.827597  0
+C  C87  1  0.38691746  0.49974491  0.99978641  1  1.62522  0  0.228648  0.599676  0  4.199965  0
+C  C88  1  0.12174557  0.50016278  0.99946113  1  1.583954  0  0.23328  0.608774  0  4.147174  0
+C  C89  1  0.00192155  0.62159417  0.99370044  1  1.613403  0  0.229875  0.602709  0  4.183175  0
+C  C90  1  0.99473806  0.37773464  0.00773617  1  1.615943  0  0.227596  0.598549  0  4.18647  0
+C  C91  1  0.88744567  0.50042016  0.99918060  1  1.611643  0  0.229541  0.598489  0  4.185936  0
+C  C92  1  0.70653916  0.53574324  0.03071416  1  0.018088  0  -0.04152  -0.084411  0  3.850163  0
+C  C93  1  0.73752704  0.46399717  0.96892300  1  0.029592  0  -0.041484  -0.084924  0  3.849108  0
+C  C94  1  0.76977313  0.53444794  0.03256077  1  0.131789  0  0.027197  0.055588  0  4.040387  0
+C  C95  1  0.80278085  0.46562841  0.96670158  1  0.114119  0  0.026444  0.057948  0  4.0367  0
+C  C96  1  0.84375244  0.76944393  0.45426446  1  0.090678  0  -0.036741  -0.082381  0  3.837499  0
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+C  C98  1  0.81880791  0.50020150  0.99944554  1  0.026072  0  0.031297  -0.044333  0  3.832212  0
+C  C99  1  0.69025673  0.49982780  0.99985633  1  -0.022818  0  -0.001369  -0.017779  0  3.966177  0
+C  C100  1  0.32369351  0.54656930  0.92425488  1  0.068759  0  0.024694  0.050258  0  4.046877  0
+C  C101  1  0.24819793  0.45336629  0.07510544  1  0.124335  0  0.024545  0.04992  0  4.045275  0
+C  C102  1  0.25953924  0.54586640  0.92424866  1  0.019667  0  -0.039365  -0.079333  0  3.847394  0
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+C  C105  1  0.74977193  0.71612911  0.44200478  1  0.149292  0  0.068448  0.035192  0  3.808323  0
+N  N106  1  0.82535991  0.59784062  0.61344642  1  -1.055035  0  -0.273947  -0.29452  0  2.658821  0
+N  N107  1  0.79526585  0.28245541  0.12577990  1  -1.083496  0  -0.291688  -0.324432  0  2.662511  0
+N  N108  1  0.92137405  0.71754778  0.87450692  1  -1.061649  0  -0.292163  -0.324829  0  2.662458  0
+N  N109  1  0.08088037  0.62126924  0.10236617  1  -1.065269  0  -0.28221  -0.308756  0  2.643277  0
+N  N110  1  0.18258531  0.37851970  0.89846913  1  -1.054173  0  -0.282096  -0.30838  0  2.644055  0
+N  N111  1  0.04473378  0.78178238  0.13111816  1  -1.043297  0  -0.28003  -0.304005  0  2.646981  0
+N  N112  1  0.17559389  0.21829536  0.86925330  1  -1.055869  0  -0.280792  -0.305009  0  2.648911  0
+N  N113  1  0.43828287  0.40273653  0.38652702  1  -1.040752  0  -0.274281  -0.294872  0  2.658809  0
+N  N114  1  0.79713941  0.59997401  0.09260999  1  -1.080723  0  -0.300489  -0.344974  0  2.696903  0
+N  N115  1  0.89023832  0.39985999  0.90704972  1  -1.110273  0  -0.300117  -0.344842  0  2.698668  0
+N  N116  1  0.45369474  0.63208142  0.78602768  1  -1.118078  0  -0.294222  -0.339512  0  2.710541  0
+N  N117  1  0.23971987  0.36797231  0.21355183  1  -1.098695  0  -0.294574  -0.339111  0  2.711329  0
+N  N118  1  0.68910935  0.74088967  0.35820017  1  -0.989693  0  -0.241528  -0.23818  0  2.637087  0
+N  N119  1  0.04667000  0.25810729  0.64216004  1  -0.982556  0  -0.241226  -0.237417  0  2.638073  0
+N  N120  1  0.84123157  0.64319467  0.39990348  1  -1.006224  0  -0.241669  -0.242271  0  2.636914  0
+N  N121  1  0.24001539  0.35671766  0.60040728  1  -1.005732  0  -0.241961  -0.242076  0  2.635504  0
+N  N122  1  0.67871134  0.52792196  0.61429504  1  -0.995195  0  -0.241149  -0.23736  0  2.635902  0
+N  N123  1  0.29189827  0.47192035  0.38607572  1  -0.998611  0  -0.24008  -0.237131  0  2.634081  0
+N  N124  1  0.55472963  0.67367547  0.57586871  1  -0.989709  0  -0.238403  -0.237571  0  2.642869  0
+N  N125  1  0.13012486  0.32559353  0.42437178  1  -0.983268  0  -0.238568  -0.238177  0  2.643171  0
+N  N126  1  0.67488486  0.89056430  0.38061495  1  -1.038131  0  -0.274045  -0.2945  0  2.661539  0
+N  N127  1  0.05589316  0.10876736  0.61932819  1  -1.03213  0  -0.273956  -0.293942  0  2.662614  0
+N  N128  1  0.72024287  0.84980577  0.60865649  1  -1.047895  0  -0.278754  -0.306363  0  2.651991  0
+N  N129  1  0.93053391  0.88991818  0.40619077  1  -1.068637  0  -0.27959  -0.308116  0  2.652706  0
+N  N130  1  0.32965726  0.15056165  0.39110191  1  -1.063619  0  -0.278608  -0.306011  0  2.650996  0
+N  N131  1  0.33733037  0.11078850  0.59357109  1  -1.063385  0  -0.279461  -0.307861  0  2.65283  0
+O  O132  1  0.02120532  0.91132837  0.00305073  1  -1.169038  0  -0.297311  -0.57197  0  2.403404  0
+O  O133  1  0.03927427  0.43878116  0.93787016  1  -1.140277  0  -0.292413  -0.532553  0  2.306344  0
+O  O134  1  0.97655032  0.56060480  0.06365185  1  -1.144987  0  -0.293497  -0.532727  0  2.301198  0
+O  O135  1  0.94862615  0.52901827  0.92793930  1  -1.128434  0  -0.293068  -0.521584  0  2.285846  0
+O  O136  1  0.87758309  0.47190402  0.07031486  1  -1.126991  0  -0.292841  -0.522904  0  2.290607  0
+O  O137  1  0.91792102  0.90930934  0.00187293  1  -1.115423  0  -0.29936  -0.506846  0  2.202501  0
+O  O138  1  0.91987633  0.09096831  0.99778753  1  -1.117214  0  -0.2994  -0.506157  0  2.202093  0
+O  O139  1  0.02410591  0.08873190  0.99709067  1  -1.170387  0  -0.297233  -0.571693  0  2.403694  0
+O  O140  1  0.01008380  0.94283446  0.12143380  1  -1.070929  0  -0.291242  -0.498814  0  2.2002  0
+O  O141  1  0.13167473  0.05723812  0.87862061  1  -1.097852  0  -0.291279  -0.498629  0  2.199504  0
+O  O142  1  0.90491680  0.94077447  0.12228700  1  -1.13509  0  -0.294737  -0.550374  0  2.262595  0
+O  O143  1  0.02742986  0.05934624  0.87763389  1  -1.110941  0  -0.295691  -0.551141  0  2.262419  0
+O  O144  1  0.60147917  0.45398910  0.98774060  1  -1.141284  0  -0.305339  -0.542206  0  2.279914  0
+O  O145  1  0.58907885  0.54532301  0.01238395  1  -1.142484  0  -0.305332  -0.542515  0  2.281739  0
+O  O146  1  0.55629144  0.50851944  0.87465162  1  -1.111465  0  -0.295057  -0.524557  0  2.218808  0
+O  O147  1  0.43065548  0.49214547  0.12538175  1  -1.120971  0  -0.294801  -0.523773  0  2.217023  0
+O  O148  1  0.57516354  0.61324227  0.87296547  1  -1.117763  0  -0.297995  -0.529615  0  2.217106  0
+O  O149  1  0.44799809  0.38746900  0.12693470  1  -1.129346  0  -0.297295  -0.530217  0  2.219893  0
+O  O150  1  0.40620424  0.44174552  0.01222262  1  -1.130304  0  -0.295267  -0.524673  0  2.269099  0
+O  O151  1  0.41864709  0.55766180  0.98742307  1  -1.134206  0  -0.294948  -0.525268  0  2.269399  0
+O  O152  1  0.13062757  0.54306698  0.92870520  1  -1.144616  0  -0.305111  -0.541735  0  2.284858  0
+O  O153  1  0.05986172  0.45729358  0.07016814  1  -1.149521  0  -0.305077  -0.543299  0  2.290977  0
+O  O154  1  0.03417219  0.63251919  0.92149268  1  -1.124884  0  -0.295093  -0.521486  0  2.265093  0
+O  O155  1  0.95484262  0.36670422  0.08001261  1  -1.128145  0  -0.294192  -0.5187  0  2.260168  0

qmof_database/relaxed_structures/qmof-5c10c69.cif

@@ -0,0 +1,261 @@
+# generated using pymatgen
+data_Al6H80C105O37
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   13.17492036
+_cell_length_b   13.47214339
+_cell_length_c   27.42126703
+_cell_angle_alpha   89.63367195
+_cell_angle_beta   89.52015377
+_cell_angle_gamma   60.12874353
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Al6H80C105O37
+_chemical_formula_sum   'Al6 H80 C105 O37'
+_cell_volume   4220.34679822
+_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_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  0.84706065  0.57529489  0.49952873  1  2.494379  0  0.396131  1.689308  0  2.553532  0
+Al  Al1  1  0.60396105  0.57634208  0.49906170  1  2.474368  0  0.502676  1.658938  0  2.517975  0
+Al  Al2  1  0.59586462  0.80272275  0.50076515  1  2.475934  0  0.504245  1.658332  0  2.513904  0
+Al  Al3  1  0.83569994  0.07988157  0.98620797  1  2.493292  0  0.394782  1.687321  0  2.55569  0
+Al  Al4  1  0.08662540  0.06525639  0.98242477  1  2.483308  0  0.503565  1.660686  0  2.510927  0
+Al  Al5  1  0.08244408  0.84514648  0.98391933  1  2.478152  0  0.503368  1.659989  0  2.512679  0
+H  H6  1  0.46189490  0.87810124  0.18734917  1  0.032162  0  0.096605  0.09711  0  0.976547  0
+H  H7  1  0.22007213  0.75435316  0.21047934  1  0.03798  0  0.094558  0.100473  0  1.004555  0
+H  H8  1  0.76792243  0.02177087  0.20394497  1  0.033897  0  0.095367  0.102909  0  0.992354  0
+H  H9  1  0.02950663  0.15939094  0.21674642  1  0.029609  0  0.091243  0.095266  0  1.015701  0
+H  H10  1  0.21142392  0.03484745  0.85229688  1  0.092387  0  0.109518  0.118264  0  1.012366  0
+H  H11  1  0.07063099  0.73013566  0.84890408  1  0.110024  0  0.103576  0.109195  0  1.018955  0
+H  H12  1  0.74023996  0.22182877  0.85861414  1  0.0921  0  0.112637  0.121379  0  0.997976  0
+H  H13  1  0.33842849  0.95416477  0.61183183  1  0.091238  0  0.112857  0.122381  0  0.987067  0
+H  H14  1  0.96705163  0.67005365  0.61222830  1  0.123659  0  0.114705  0.126513  0  0.994175  0
+H  H15  1  0.65172666  0.36667147  0.61955011  1  0.11324  0  0.108066  0.116522  0  0.998527  0
+H  H16  1  0.20900307  0.11342709  0.77064963  1  0.124024  0  0.101678  0.10306  0  1.074746  0
+H  H17  1  0.91482377  0.65623428  0.19546370  1  0.01482  0  0.095359  0.09342  0  0.980762  0
+H  H18  1  0.14695608  0.64234648  0.76702328  1  0.041611  0  0.092754  0.082502  0  1.067644  0
+H  H19  1  0.62941413  0.24601530  0.78225257  1  0.108299  0  0.102569  0.108395  0  1.036891  0
+H  H20  1  0.24141736  0.08771534  0.68162866  1  0.085731  0  0.107555  0.112045  0  1.011176  0
+H  H21  1  0.11104908  0.62404280  0.67997542  1  0.053691  0  0.100501  0.096878  0  1.033514  0
+H  H22  1  0.60290073  0.28793467  0.69426634  1  0.069872  0  0.102939  0.103464  0  1.020618  0
+H  H23  1  0.33095347  0.67564490  0.87038045  1  0.081209  0  0.111468  0.118902  0  1.003494  0
+H  H24  1  0.72691318  0.02182232  0.86184702  1  0.114162  0  0.114313  0.12056  0  1.01718  0
+H  H25  1  0.05253367  0.24657993  0.85572769  1  0.089363  0  0.106967  0.110597  0  1.024984  0
+H  H26  1  0.48441478  0.87502381  0.27217138  1  0.071843  0  0.095317  0.099397  0  1.016027  0
+H  H27  1  0.88458960  0.65104887  0.27959058  1  0.03308  0  0.098701  0.102069  0  0.975106  0
+H  H28  1  0.72080153  0.47632768  0.17967353  1  0.049509  0  0.095252  0.094117  0  0.980251  0
+H  H29  1  0.67435863  0.50240648  0.26316099  1  0.075449  0  0.094359  0.098668  0  1.012633  0
+H  H30  1  0.46247409  0.59457109  0.62922031  1  0.120713  0  0.110743  0.116764  0  1.022031  0
+H  H31  1  0.62479678  0.96671335  0.62409007  1  0.121919  0  0.111131  0.120262  0  1.006302  0
+H  H32  1  0.97234791  0.37671374  0.61461957  1  0.119194  0  0.117242  0.130825  0  0.9996  0
+H  H33  1  0.18187277  0.92220866  0.29597032  1  0.024597  0  0.093027  0.090821  0  0.980903  0
+H  H34  1  0.94279138  0.89335159  0.29988450  1  0.035373  0  0.091837  0.087876  0  0.985595  0
+H  H35  1  0.83641268  0.18576167  0.28903140  1  0.023008  0  0.090764  0.086414  0  0.986795  0
+H  H36  1  0.26560015  0.99143636  0.29602656  1  0.037812  0  0.096355  0.094652  0  0.990423  0
+H  H37  1  0.00749336  0.74294450  0.29952730  1  0.037693  0  0.098123  0.099849  0  0.975486  0
+H  H38  1  0.69453903  0.30435492  0.28355646  1  0.029792  0  0.092755  0.088208  0  1.014679  0
+H  H39  1  0.55308871  0.72475405  0.26941255  1  0.04376  0  0.099065  0.103088  0  0.995605  0
+H  H40  1  0.25083708  0.01515358  0.21087801  1  0.02826  0  0.096402  0.097061  0  0.978325  0
+H  H41  1  0.04446928  0.73881530  0.21550931  1  0.038689  0  0.094504  0.09376  0  0.984752  0
+H  H42  1  0.70625889  0.29966937  0.19767359  1  0.042995  0  0.097722  0.099713  0  0.970725  0
+H  H43  1  0.14788227  0.96753156  0.21294705  1  0.015322  0  0.091535  0.08711  0  0.999543  0
+H  H44  1  0.98631307  0.88871535  0.21659052  1  0.012233  0  0.090504  0.087474  0  0.991585  0
+H  H45  1  0.83393313  0.16508263  0.20403811  1  0.032308  0  0.09132  0.088527  0  0.994855  0
+H  H46  1  0.27914305  0.70969444  0.29172492  1  0.038479  0  0.100829  0.036463  0  0.969009  0
+H  H47  1  0.73042292  0.01664295  0.28739740  1  0.0284  0  0.099583  0.034893  0  0.969762  0
+H  H48  1  0.00637167  0.21004647  0.29916316  1  0.026796  0  0.099309  0.036112  0  0.973851  0
+H  H49  1  0.36655682  0.65672865  0.19370792  1  0.063157  0  0.103857  0.114488  0  0.980307  0
+H  H50  1  0.73247002  0.73829450  0.27036437  1  0.058309  0  0.098246  0.100617  0  1.000385  0
+H  H51  1  0.67643137  0.96380304  0.19155766  1  0.059924  0  0.105077  0.116583  0  0.975397  0
+H  H52  1  0.04109552  0.28269158  0.20491306  1  0.045237  0  0.102214  0.112217  0  0.979872  0
+H  H53  1  0.33765658  0.44406416  0.77364487  1  0.0707  0  0.096505  0.093949  0  1.024677  0
+H  H54  1  0.26285822  0.53214149  0.82573626  1  0.03408  0  0.092652  0.083594  0  1.01757  0
+H  H55  1  0.39567266  0.39859325  0.83359055  1  0.080499  0  0.110671  0.118716  0  0.971702  0
+H  H56  1  0.45416507  0.05631454  0.80916100  1  0.061519  0  0.094212  0.091797  0  1.015457  0
+H  H57  1  0.46158374  0.15297130  0.85206554  1  0.070915  0  0.108179  0.114655  0  0.973793  0
+H  H58  1  0.57391761  0.00586153  0.85102781  1  0.070016  0  0.102515  0.105204  0  1.004202  0
+H  H59  1  0.08398093  0.47199568  0.78941499  1  0.026619  0  0.091917  0.088512  0  1.024719  0
+H  H60  1  0.19361923  0.37370388  0.83096198  1  0.060047  0  0.105791  0.111979  0  0.984218  0
+H  H61  1  0.79714399  0.52060441  0.27089933  1  0.048835  0  0.09759  0.10122  0  1.003155  0
+H  H62  1  0.04343930  0.41154102  0.83911461  1  0.063778  0  0.100523  0.102787  0  1.001468  0
+H  H63  1  0.32720442  0.54716502  0.64623313  1  0.067287  0  0.099724  0.100739  0  1.008757  0
+H  H64  1  0.29443536  0.48160573  0.69649692  1  0.031313  0  0.089952  0.077575  0  1.055207  0
+H  H65  1  0.41680511  0.39640022  0.65745303  1  0.093398  0  0.111423  0.121766  0  0.973137  0
+H  H66  1  0.44977939  0.02565932  0.70138360  1  0.028431  0  0.092871  0.089846  0  1.029918  0
+H  H67  1  0.40500897  0.15008165  0.73866197  1  0.073638  0  0.094549  0.09575  0  1.024023  0
+H  H68  1  0.37981441  0.16544881  0.67430166  1  0.065541  0  0.10512  0.11501  0  0.980592  0
+H  H69  1  0.03097312  0.48956200  0.66850947  1  0.053072  0  0.099842  0.099841  0  1.010414  0
+H  H70  1  0.14891609  0.43940193  0.71137006  1  0.030787  0  0.08784  0.075399  0  1.053661  0
+H  H71  1  0.17928466  0.41108243  0.64718315  1  0.050341  0  0.109619  0.11884  0  0.968002  0
+H  H72  1  0.51238733  0.72941684  0.18654802  1  0.047468  0  0.096251  0.097941  0  0.976345  0
+H  H73  1  0.40253854  0.49870974  0.24112005  1  0.02846  0  0.089552  0.080417  0  1.001446  0
+H  H74  1  0.37556927  0.51745083  0.30580064  1  0.051975  0  0.095285  0.087662  0  0.991769  0
+H  H75  1  0.52199530  0.43361361  0.28306032  1  0.049706  0  0.101847  0.105387  0  1.012876  0
+H  H76  1  0.51503551  0.10864085  0.23519680  1  0.026279  0  0.090559  0.082872  0  0.999965  0
+H  H77  1  0.53306707  0.12840134  0.29873974  1  0.042361  0  0.094024  0.086797  0  0.991877  0
+H  H78  1  0.44049485  0.07282762  0.28092369  1  0.036842  0  0.102056  0.104466  0  0.99226  0
+H  H79  1  0.18329578  0.25277629  0.26828477  1  -0.01248  0  0.084779  0.071581  0  1.013149  0
+H  H80  1  0.14547042  0.24040828  0.33035156  1  0.041665  0  0.095101  0.087388  0  0.994627  0
+H  H81  1  0.15204459  0.36452110  0.31122438  1  0.056165  0  0.107202  0.113283  0  0.972064  0
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+O  O218  1  0.61446975  0.95809575  0.27590400  1  -1.055602  0  -0.229032  -0.215694  0  2.517157  0
+O  O219  1  0.00738243  0.36144559  0.28818841  1  -1.060182  0  -0.231597  -0.211948  0  2.496917  0
+O  O220  1  0.84169403  0.97565003  0.03729195  1  -1.215261  0  -0.197068  -0.524761  0  2.273387  0
+O  O221  1  0.01757704  0.18078999  0.02848817  1  -1.25816  0  -0.246857  -0.612219  0  2.226866  0
+O  O222  1  0.19026598  0.81825274  0.03535558  1  -1.243082  0  -0.229499  -0.591254  0  2.250903  0
+O  O223  1  0.83896723  0.67795204  0.44597802  1  -1.225901  0  -0.214325  -0.571304  0  2.294743  0
+O  O224  1  0.67287986  0.47058103  0.44933318  1  -1.256667  0  -0.245906  -0.611289  0  2.232125  0
+O  O225  1  0.48521839  0.83313782  0.45091245  1  -1.241309  0  -0.230091  -0.59134  0  2.241981  0
+O  O226  1  0.00096114  0.50361587  0.50137326  1  -1.359059  0  -0.582871  -1.000805  0  1.795455  0
+O  O227  1  0.68200439  0.15424968  0.98864016  1  -1.382512  0  -0.582969  -0.997173  0  1.798541  0

qmof_database/relaxed_structures/qmof-5dfdc69.cif

@@ -0,0 +1,175 @@
+# generated using pymatgen
+data_CoH28C29(NO)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.24743700
+_cell_length_b   11.62963411
+_cell_length_c   12.68613719
+_cell_angle_alpha   65.26906516
+_cell_angle_beta   83.74498550
+_cell_angle_gamma   70.01472375
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CoH28C29(NO)4
+_chemical_formula_sum   'Co2 H56 C58 N8 O8'
+_cell_volume   1289.47404575
+_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
+Co  Co0  1  0.64245071  0.63338438  0.61190302  1  0.974671  2.816225  2.060918  2.521  0.91967  2.818275  2.523037  2.572  1.010318  2.866366  2.434965  2.665  0.692509  0.848348  2.771247  2.589213  2.485
+Co  Co1  1  0.35754779  0.36661584  0.38809668  1  0.974627  2.81622  2.060962  2.521  0.919659  2.818288  2.523087  2.572  1.010277  2.866365  2.435016  2.665  0.692455  0.848269  2.771305  2.58922  2.485
+H  H2  1  0.91840737  0.78098135  0.87423974  1  0.102408  -3.5e-05  0.939248  0.0  0.112798  -2.4e-05  0.999904  0.0  0.116565  -2.3e-05  0.997288  0.0  0.103189  0.110229  -2.4e-05  1.001557  0.0
+H  H3  1  0.08158951  0.21901785  0.12576285  1  0.102449  -3.7e-05  0.93921  0.0  0.112838  -2.4e-05  0.99987  0.0  0.116604  -2.3e-05  0.997254  0.0  0.103231  0.110267  -2.4e-05  1.001527  0.0
+H  H4  1  0.90608715  0.96862934  0.97502060  1  0.102957  2e-05  0.95469  0.0  0.126515  -3e-06  1.01546  0.0  0.127175  -1.2e-05  1.015927  0.0  0.089477  0.126132  4e-06  1.014995  0.0
+H  H5  1  0.09391598  0.03136891  0.02497868  1  0.102989  1.8e-05  0.954657  0.0  0.126531  -3e-06  1.015442  0.0  0.127193  -1.2e-05  1.015905  0.0  0.089472  0.126143  4e-06  1.014979  0.0
+H  H6  1  0.92452939  0.11434289  0.85739891  1  0.100659  1.1e-05  0.968205  0.0  0.119136  -1e-05  1.034818  0.0  0.119906  -1.3e-05  1.03605  0.0  0.085649  0.118579  -9e-06  1.03403  0.0
+H  H7  1  0.07547143  0.88565634  0.14260019  1  0.100665  1e-05  0.968221  0.0  0.119153  -1e-05  1.034808  0.0  0.119922  -1.3e-05  1.036041  0.0  0.085656  0.118594  -9e-06  1.034016  0.0
+H  H8  1  0.04068369  0.95274908  0.87723192  1  0.103482  1.8e-05  0.982734  0.0  0.123702  -5e-06  1.048255  0.0  0.124331  -1.1e-05  1.049319  0.0  0.088613  0.123259  2e-06  1.047523  0.0
+H  H9  1  0.95931645  0.04725217  0.12276489  1  0.103513  1.6e-05  0.982701  0.0  0.123733  -5e-06  1.048219  0.0  0.124364  -1e-05  1.04928  0.0  0.088631  0.123293  2e-06  1.047496  0.0
+H  H10  1  0.73303105  0.21176260  0.72505788  1  0.094208  -0.000118  0.965912  0.0  0.103057  -0.000106  1.033136  0.0  0.105843  -9.8e-05  1.031611  0.0  0.099172  0.101118  -0.000111  1.034245  0.0
+H  H11  1  0.26697040  0.78823765  0.27493999  1  0.094187  -0.00012  0.965962  0.0  0.103053  -0.000106  1.033173  0.0  0.105833  -9.8e-05  1.031669  0.0  0.099141  0.10111  -0.00011  1.03427  0.0
+H  H12  1  0.58968898  0.97437589  0.61188690  1  0.114529  9.2e-05  0.946212  0.0  0.123291  -3e-06  1.00858  0.0  0.128102  -0.000122  1.003932  0.0  0.107551  0.119673  0.000141  1.01206  0.0
+H  H13  1  0.41031051  0.02562433  0.38811351  1  0.114556  9.1e-05  0.946169  0.0  0.123303  -3e-06  1.008547  0.0  0.128108  -0.000122  1.003908  0.0  0.107559  0.119685  0.000141  1.012027  0.0
+H  H14  1  0.43906031  0.84478747  0.70808536  1  0.116732  -0.000138  0.943941  0.0  0.128159  -8.3e-05  1.001078  0.0  0.131222  -0.000113  0.999569  0.0  0.111432  0.12565  -2.8e-05  1.002618  0.0
+H  H15  1  0.56094281  0.15521077  0.29191392  1  0.116741  -0.000142  0.943927  0.0  0.128167  -8.3e-05  1.001069  0.0  0.131231  -0.000113  0.99956  0.0  0.111423  0.125653  -2.9e-05  1.002609  0.0
+H  H16  1  0.28208606  0.91900182  0.84900068  1  0.082423  -1e-05  0.960033  0.0  0.09674  -2.2e-05  1.0169  0.0  0.099173  -1.5e-05  1.016152  0.0  0.097565  0.094894  -2.8e-05  1.017621  0.0
+H  H17  1  0.71792062  0.08099743  0.15100028  1  0.082457  -8e-06  0.960015  0.0  0.09681  -2.1e-05  1.01684  0.0  0.099214  -1.6e-05  1.016124  0.0  0.097574  0.094971  -2.8e-05  1.017563  0.0
+H  H18  1  0.18942449  0.76014874  0.01195854  1  0.0803  -0.000102  0.964832  0.0  0.094119  -3e-05  1.023671  0.0  0.096328  -2.7e-05  1.023499  0.0  0.097409  0.092445  -3.8e-05  1.024005  0.0
+H  H19  1  0.81057955  0.23985252  0.98804109  1  0.080314  -0.000108  0.964807  0.0  0.094112  -3e-05  1.023667  0.0  0.096319  -2.6e-05  1.023503  0.0  0.097413  0.092445  -3.8e-05  1.024011  0.0
+H  H20  1  0.24333504  0.52398834  0.03688735  1  0.13374  0.000145  0.989619  0.0  0.141427  0.000134  1.052758  0.0  0.145568  8.2e-05  1.049605  0.0  0.107359  0.138413  0.000188  1.05506  0.0
+H  H21  1  0.75666277  0.47601389  0.96311165  1  0.133738  0.000147  0.989662  0.0  0.141463  0.000134  1.052752  0.0  0.145606  8.2e-05  1.049598  0.0  0.107394  0.138458  0.000188  1.055057  0.0
+H  H22  1  0.55395203  0.37357297  0.74785545  1  0.10485  -0.000126  0.976123  0.001  0.10948  8.1e-05  1.047639  0.0  0.113017  5.6e-05  1.042491  0.0  0.137096  0.106746  8.9e-05  1.051587  0.001
+H  H23  1  0.44604452  0.62642725  0.25214363  1  0.104781  -0.000124  0.976175  0.001  0.109487  8.1e-05  1.047594  0.0  0.113027  5.5e-05  1.042443  0.0  0.137085  0.106711  8.9e-05  1.051583  0.001
+H  H24  1  0.28218477  0.32777474  0.94629083  1  0.071406  -1.1e-05  0.916892  0.0  0.089618  5.7e-05  0.975974  0.0  0.090181  3.3e-05  0.975118  0.0  0.109853  0.088995  7.9e-05  0.976821  0.0
+H  H25  1  0.71781408  0.67222448  0.05371001  1  0.071383  -7e-06  0.916918  0.0  0.089581  5.7e-05  0.976021  0.0  0.090144  3.2e-05  0.975165  0.0  0.109853  0.088961  7.9e-05  0.976871  0.0
+H  H26  1  0.41793438  0.29175700  0.04110436  1  0.077787  7.7e-05  0.935167  0.0  0.092372  9.3e-05  1.001252  0.0  0.092028  5.7e-05  1.003461  0.0  0.109485  0.092454  0.000141  0.999842  0.0
+H  H27  1  0.58206475  0.70824423  0.95889649  1  0.07779  7.9e-05  0.935161  0.0  0.092379  9.3e-05  1.001242  0.0  0.092034  5.7e-05  1.003453  0.0  0.109496  0.092464  0.000141  0.999836  0.0
+H  H28  1  0.45731076  0.20891740  0.83573669  1  0.070304  3e-06  0.941901  0.0  0.088526  -2.8e-05  1.002942  0.0  0.088468  -2.8e-05  1.004689  0.0  0.092245  0.088367  -2.8e-05  1.00203  0.0
+H  H29  1  0.54269039  0.79108082  0.16426513  1  0.070295  3e-06  0.941978  0.0  0.088533  -2.8e-05  1.00303  0.0  0.088474  -2.7e-05  1.004776  0.0  0.092256  0.088377  -2.8e-05  1.002121  0.0
+H  H30  1  0.59097968  0.17704527  0.93087951  1  0.065804  -1.9e-05  0.943625  0.0  0.085199  -1.8e-05  1.005174  0.0  0.085133  -1.2e-05  1.006903  0.0  0.09074  0.085141  -3e-05  1.004095  0.0
+H  H31  1  0.40901910  0.82295695  0.06912177  1  0.065799  -1.9e-05  0.94362  0.0  0.085212  -1.8e-05  1.005198  0.0  0.085145  -1.2e-05  1.006925  0.0  0.090733  0.08515  -3e-05  1.004113  0.0
+H  H32  1  0.34362849  0.07214717  0.00157004  1  0.05836  2e-06  0.943168  0.0  0.079701  7e-06  1.000736  0.0  0.079582  4e-06  1.002483  0.0  0.086569  0.079682  6e-06  0.999571  0.0
+H  H33  1  0.65637329  0.92785206  0.99843213  1  0.058333  1e-06  0.943233  0.0  0.079661  7e-06  1.000807  0.0  0.079545  4e-06  1.002555  0.0  0.086558  0.079645  6e-06  0.999644  0.0
+H  H34  1  0.46933063  0.04652839  0.09988967  1  0.062884  -1e-05  0.941867  0.0  0.081737  -4e-06  1.003443  0.0  0.081564  -1e-06  1.00595  0.0  0.086676  0.081732  -6e-06  1.001788  0.0
+H  H35  1  0.53067080  0.95347184  0.90011294  1  0.062869  -1.1e-05  0.941883  0.0  0.081728  -4e-06  1.003435  0.0  0.081554  -1e-06  1.00595  0.0  0.086679  0.081723  -6e-06  1.001772  0.0
+H  H36  1  0.91806190  0.44511317  0.78712328  1  0.121956  0.000189  0.970008  0.0  0.129261  0.000454  1.033718  0.0  0.133703  0.000327  1.030273  0.0  0.104912  0.125982  0.000586  1.036307  0.0
+H  H37  1  0.08193591  0.55488906  0.21287650  1  0.121933  0.000191  0.970122  0.0  0.129261  0.000453  1.033797  0.0  0.133715  0.000327  1.030339  0.0  0.104893  0.125974  0.000586  1.036373  0.0
+H  H38  1  0.16137639  0.28641050  0.84310157  1  0.078556  -1.2e-05  0.974035  0.0  0.092268  -1.8e-05  1.031984  0.0  0.094908  -1.8e-05  1.030976  0.0  0.093653  0.090292  -2.8e-05  1.032888  0.0
+H  H39  1  0.83861917  0.71358971  0.15689996  1  0.07854  -1.3e-05  0.974024  0.0  0.092241  -1.8e-05  1.031988  0.0  0.09488  -1.8e-05  1.030981  0.0  0.093638  0.090279  -2.8e-05  1.032882  0.0
+H  H40  1  0.28930590  0.16596704  0.72183224  1  0.088208  -0.000163  0.953271  0.0  0.103303  -8e-05  1.007209  0.0  0.106067  -7.9e-05  1.00646  0.0  0.098681  0.101052  -8e-05  1.008315  0.0
+H  H41  1  0.71069127  0.83403417  0.27816957  1  0.088272  -0.000159  0.953201  0.0  0.103335  -8e-05  1.007174  0.0  0.106106  -7.9e-05  1.006417  0.0  0.098695  0.101091  -8e-05  1.008296  0.0
+H  H42  1  0.17664341  0.18905537  0.54746089  1  0.11992  9.2e-05  0.958975  0.0  0.129465  0.000133  1.020104  0.0  0.133408  3.6e-05  1.017544  0.0  0.111155  0.126396  0.000246  1.022272  0.0
+H  H43  1  0.82335699  0.81094787  0.45253908  1  0.119887  9.1e-05  0.958999  0.0  0.12943  0.000133  1.020135  0.0  0.133374  3.6e-05  1.017574  0.0  0.111162  0.126373  0.000246  1.022311  0.0
+H  H44  1  0.67836484  0.50177094  0.43705752  1  0.111782  1.6e-05  0.952691  0.001  0.118363  0.000139  1.018751  0.001  0.12161  9.5e-05  1.014021  0.0  0.139173  0.115683  0.000163  1.022866  0.001
+H  H45  1  0.32163401  0.49822828  0.56294253  1  0.111788  1.6e-05  0.952609  0.001  0.118348  0.000139  1.01871  0.001  0.121597  9.5e-05  1.01398  0.0  0.139169  0.115669  0.000163  1.022817  0.001
+H  H46  1  0.01802790  0.32203106  0.35653540  1  0.081389  -3.6e-05  0.94934  0.0  0.097563  -2e-05  1.012718  0.0  0.098034  -5.8e-05  1.013207  0.0  0.112392  0.096974  2.6e-05  1.012567  0.0
+H  H47  1  0.98197158  0.67796917  0.64346501  1  0.081375  -4e-05  0.949345  0.0  0.097542  -2.1e-05  1.012729  0.0  0.098017  -5.8e-05  1.01321  0.0  0.112397  0.096962  2.6e-05  1.012587  0.0
+H  H48  1  0.84013518  0.40314084  0.31450801  1  0.073088  -5e-05  0.915399  0.0  0.090749  -3.6e-05  0.973948  0.0  0.091  -3.3e-05  0.974519  0.0  0.112145  0.09055  -3e-05  0.973599  0.0
+H  H49  1  0.15986206  0.59685737  0.68549177  1  0.073099  -5.6e-05  0.915422  0.0  0.090769  -3.6e-05  0.973951  0.0  0.091015  -3.2e-05  0.974521  0.0  0.112163  0.090575  -3e-05  0.973602  0.0
+H  H50  1  0.89970900  0.18019059  0.32717268  1  0.07271  0.0  0.934095  0.0  0.092741  3e-06  0.993143  0.0  0.092629  2e-06  0.995348  0.0  0.092453  0.092811  1.6e-05  0.991582  0.0
+H  H51  1  0.10029215  0.81980763  0.67282993  1  0.072707  -2e-06  0.93408  0.0  0.092713  2e-06  0.993143  0.0  0.0926  3e-06  0.995349  0.0  0.092462  0.092783  1.6e-05  0.991581  0.0
+H  H52  1  0.79058259  0.18962188  0.44268246  1  0.072684  -8e-05  0.935485  0.0  0.090719  -9.5e-05  0.995446  0.0  0.090819  -8.8e-05  0.997122  0.0  0.089854  0.090519  -0.000106  0.994412  0.0
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+N  N120  1  0.77800722  0.48024359  0.58634727  1  -0.453342  0.038724  3.309235  0.056  -0.414993  0.028974  3.643404  0.031  -0.447707  0.022553  3.652433  0.022  -0.370734  -0.390809  0.034607  3.637044  0.038
+N  N121  1  0.22198996  0.51975764  0.41365216  1  -0.453359  0.038723  3.309335  0.056  -0.415023  0.028973  3.64349  0.031  -0.447728  0.022552  3.652514  0.022  -0.370718  -0.390821  0.034604  3.637066  0.038
+N  N122  1  0.88853662  0.36284072  0.48267468  1  -0.113189  0.00155  3.483099  0.003  -0.021932  0.001817  3.702887  0.003  -0.038756  0.001342  3.72611  0.002  -0.234415  -0.010914  0.002271  3.687428  0.004
+N  N123  1  0.11146188  0.63715950  0.51732581  1  -0.113109  0.001549  3.483209  0.003  -0.021855  0.001816  3.702984  0.003  -0.038683  0.001341  3.726207  0.002  -0.234414  -0.010853  0.00227  3.687541  0.004
+O  O124  1  0.71883119  0.74000193  0.65182427  1  -0.647598  0.055029  2.136111  0.093  -0.611605  0.041127  2.442426  0.062  -0.655683  0.030041  2.426905  0.045  -0.336475  -0.575974  0.052567  2.450877  0.079
+O  O125  1  0.28116598  0.25999929  0.34817596  1  -0.647664  0.055029  2.136008  0.093  -0.611683  0.041128  2.442361  0.062  -0.655754  0.030042  2.426829  0.045  -0.336535  -0.576054  0.052568  2.450788  0.079
+O  O126  1  0.81959030  0.62449129  0.83364956  1  -0.605547  0.003149  1.932435  0.006  -0.567598  0.004087  2.155235  0.007  -0.590798  0.002873  2.146203  0.005  -0.320517  -0.550646  0.005498  2.160592  0.009
+O  O127  1  0.18040820  0.37550893  0.16635093  1  -0.605596  0.003146  1.932366  0.006  -0.567635  0.004087  2.15518  0.007  -0.590836  0.002874  2.146149  0.005  -0.320529  -0.550702  0.005498  2.160544  0.009
+O  O128  1  0.46737223  0.21596019  0.51882889  1  -0.620312  0.060678  2.089923  0.102  -0.582215  0.044391  2.375829  0.069  -0.627139  0.032217  2.363432  0.05  -0.330878  -0.546302  0.05645  2.382077  0.087
+O  O129  1  0.53262691  0.78404104  0.48117117  1  -0.620327  0.060675  2.089941  0.102  -0.582225  0.044392  2.375829  0.069  -0.627157  0.032216  2.363439  0.05  -0.330857  -0.546307  0.056454  2.382093  0.087
+O  O130  1  0.52298717  0.34031118  0.59289868  1  -0.611701  0.003165  1.94255  0.005  -0.573564  0.004939  2.179398  0.008  -0.599993  0.003434  2.172054  0.005  -0.314958  -0.55396  0.00678  2.18441  0.01
+O  O131  1  0.47701884  0.65969009  0.40709841  1  -0.611723  0.003161  1.942649  0.005  -0.573591  0.004939  2.179487  0.008  -0.60002  0.003434  2.172142  0.005  -0.314956  -0.553969  0.006781  2.18449  0.01

qmof_database/relaxed_structures/qmof-626d837.cif

@@ -0,0 +1,81 @@
+# generated using pymatgen
+data_ZnHC11Br4NO6
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.90587887
+_cell_length_b   10.95738264
+_cell_length_c   13.86991290
+_cell_angle_alpha   79.44163817
+_cell_angle_beta   93.17463856
+_cell_angle_gamma   97.20006774
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnHC11Br4NO6
+_chemical_formula_sum   'Zn2 H2 C22 Br8 N2 O12'
+_cell_volume   1467.50410333
+_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  0.64964673  0.51504703  0.52057257  1  1.308365  0  0.675832  0.893924  0  2.285885  0
+Zn  Zn1  1  0.35030611  0.48487764  0.47945988  1  1.309051  0  0.675754  0.894023  0  2.285596  0
+H  H2  1  0.61272185  0.75866724  0.79174812  1  0.612253  0  0.308523  0.347045  0  0.940272  0
+H  H3  1  0.38733573  0.24135300  0.20833543  1  0.613345  0  0.308732  0.347368  0  0.939828  0
+C  C4  1  0.49288252  0.73352896  0.49919257  1  1.634453  0  0.213292  0.605327  0  4.198173  0
+C  C5  1  0.06912755  0.57323465  0.42464830  1  0.576816  0  0.119673  0.166316  0  3.93258  0
+C  C6  1  0.44226564  0.45848619  0.78994680  1  0.060465  0  -0.014595  -0.100195  0  3.863534  0
+C  C7  1  0.55756517  0.54146683  0.21005546  1  0.06067  0  -0.014828  -0.10062  0  3.863773  0
+C  C8  1  0.44743507  0.46932179  0.97632618  1  0.107457  0  -0.006221  0.07317  0  4.04239  0
+C  C9  1  0.55253320  0.53070447  0.02365405  1  0.036487  0  -0.006052  0.0731  0  4.041998  0
+C  C10  1  0.55831057  0.53872725  0.12249568  1  -0.240082  0  -0.045942  -0.061518  0  4.184066  0
+C  C11  1  0.44165043  0.46120639  0.87751549  1  -0.240314  0  -0.045992  -0.061646  0  4.184745  0
+C  C12  1  0.50277507  0.91476496  0.58913463  1  0.018447  0  -0.005491  -0.070632  0  3.9287  0
+C  C13  1  0.49741107  0.08519545  0.41087186  1  0.017421  0  -0.005303  -0.070438  0  3.927716  0
+C  C14  1  0.50732596  0.04297064  0.58851610  1  -0.040478  0  -0.007039  0.061147  0  3.924841  0
+C  C15  1  0.50736659  0.26642353  0.50083680  1  1.631733  0  0.212912  0.604971  0  4.199423  0
+C  C16  1  0.49282908  0.95697960  0.41148262  1  -0.042003  0  -0.007261  0.061492  0  3.92468  0
+C  C17  1  0.50017474  0.82027576  0.68286104  1  1.567329  0  0.228203  0.588188  0  4.128408  0
+C  C18  1  0.49995095  0.17969187  0.31715958  1  1.567397  0  0.227848  0.587153  0  4.128814  0
+C  C19  1  0.50577363  0.12856375  0.50046715  1  0.052746  0  -0.005346  -0.057226  0  3.919267  0
+C  C20  1  0.49441544  0.87141466  0.49953562  1  0.053812  0  -0.005401  -0.057851  0  3.919487  0
+C  C21  1  0.54022497  0.53299638  0.31395501  1  1.699585  0  0.219605  0.65847  0  4.247878  0
+C  C22  1  0.45948072  0.46692797  0.68604354  1  1.691642  0  0.21951  0.657792  0  4.246951  0
+C  C23  1  0.05618278  0.39752887  0.54706657  1  0.529948  0  0.12016  0.16997  0  3.929978  0
+C  C24  1  0.94378717  0.60249835  0.45288594  1  0.528793  0  0.120338  0.170047  0  3.930215  0
+C  C25  1  0.93085124  0.42684414  0.57532737  1  0.5774  0  0.119785  0.166662  0  3.932123  0
+Br  Br26  1  0.12251535  0.24825525  0.60515407  1  0.101565  0  0.116431  0.047233  0  1.567034  0
+Br  Br27  1  0.87742617  0.75176716  0.39478436  1  0.10156  0  0.1163  0.04711  0  1.566919  0
+Br  Br28  1  0.84477090  0.33344697  0.68606276  1  0.10111  0  0.114869  0.040337  0  1.602114  0
+Br  Br29  1  0.15532945  0.66678007  0.31401808  1  0.101182  0  0.114645  0.040311  0  1.602446  0
+Br  Br30  1  0.70633792  0.61161020  0.94885900  1  -0.022131  0  0.072362  -0.006614  0  1.354093  0
+Br  Br31  1  0.29362177  0.38848159  0.05114227  1  -0.022171  0  0.072438  -0.006607  0  1.353984  0
+Br  Br32  1  0.50482047  0.10264496  0.70903283  1  -0.036418  0  0.043359  -0.024459  0  1.438192  0
+Br  Br33  1  0.49529169  0.89732081  0.29096145  1  -0.036511  0  0.043546  -0.024302  0  1.438515  0
+N  N34  1  0.87447332  0.52611923  0.52543076  1  -1.188677  0  -0.292287  -0.229733  0  3.424696  0
+N  N35  1  0.12547672  0.47391645  0.47452742  1  -1.189073  0  -0.292077  -0.229415  0  3.424108  0
+O  O36  1  0.60769030  0.69281488  0.51695966  1  -1.150899  0  -0.311432  -0.54411  0  2.382345  0
+O  O37  1  0.62127911  0.82426673  0.73253649  1  -1.114755  0  -0.334944  -0.470754  0  2.262386  0
+O  O38  1  0.59992256  0.25276699  0.29116752  1  -1.116173  0  -0.278741  -0.45344  0  2.067633  0
+O  O39  1  0.37880191  0.17571510  0.26753936  1  -1.114486  0  -0.33497  -0.470641  0  2.262668  0
+O  O40  1  0.39251695  0.30713964  0.48326089  1  -1.150636  0  -0.311365  -0.544391  0  2.382057  0
+O  O41  1  0.37941552  0.67334144  0.48187405  1  -1.154739  0  -0.309183  -0.54051  0  2.385914  0
+O  O42  1  0.62088218  0.32661290  0.51797525  1  -1.151575  0  -0.308866  -0.539944  0  2.385875  0
+O  O43  1  0.64664121  0.53932935  0.36895390  1  -1.14489  0  -0.308848  -0.542628  0  2.336122  0
+O  O44  1  0.35300425  0.46090627  0.63105298  1  -1.136583  0  -0.308856  -0.542668  0  2.335428  0
+O  O45  1  0.41650885  0.51871368  0.33853734  1  -1.126268  0  -0.312135  -0.548734  0  2.335233  0
+O  O46  1  0.58316389  0.48088544  0.66142027  1  -1.127084  0  -0.31205  -0.548305  0  2.335864  0
+O  O47  1  0.40020304  0.74724405  0.70878496  1  -1.115084  0  -0.278893  -0.453774  0  2.068738  0

qmof_database/relaxed_structures/qmof-65937c4.cif

@@ -0,0 +1,103 @@
+# generated using pymatgen
+data_ZnH10C15SNO7
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   11.06836695
+_cell_length_b   13.94868611
+_cell_length_c   15.26543859
+_cell_angle_alpha   89.99954985
+_cell_angle_beta   89.92800735
+_cell_angle_gamma   90.00135012
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH10C15SNO7
+_chemical_formula_sum   'Zn2 H20 C30 S2 N2 O14'
+_cell_volume   2356.81662993
+_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  0.50000343  0.40076403  0.49999977  1  1.291666  0  0.659316  0.810354  0  2.461597  0
+Zn  Zn1  1  0.50000394  0.59636525  0.50000380  1  1.264187  0  0.663264  0.811146  0  2.451946  0
+H  H2  1  0.88712325  0.63495097  0.50530405  1  0.112428  0  0.107088  0.106138  0  0.98216  0
+H  H3  1  0.48022844  0.35985888  0.77371388  1  0.09882  0  0.10128  0.104454  0  1.00468  0
+H  H4  1  0.41929536  0.65684392  0.21812668  1  0.094913  0  0.102821  0.106587  0  1.000051  0
+H  H5  1  0.58074469  0.65683847  0.78187663  1  0.095396  0  0.102854  0.106637  0  1.000273  0
+H  H6  1  0.43481757  0.65542043  0.05590495  1  0.055613  0  0.101591  0.100086  0  1.005498  0
+H  H7  1  0.56524774  0.65541652  0.94409115  1  0.05511  0  0.101674  0.100275  0  1.005467  0
+H  H8  1  0.37331259  0.75104057  0.40024311  1  0.190209  0  0.143546  0.130875  0  0.973999  0
+H  H9  1  0.62669446  0.75106960  0.59977280  1  0.189989  0  0.143569  0.130961  0  0.973953  0
+H  H10  1  0.63819479  0.06750389  0.39971427  1  0.102243  0  0.124829  0.142888  0  0.959307  0
+H  H11  1  0.36178425  0.06749687  0.60027602  1  0.102093  0  0.12479  0.142879  0  0.959261  0
+H  H12  1  0.26321692  0.07332087  0.42825455  1  0.649644  0  0.347479  0.401984  0  0.847995  0
+H  H13  1  0.11290363  0.63493589  0.49468499  1  0.112216  0  0.107082  0.106191  0  0.982024  0
+H  H14  1  0.73677309  0.07333977  0.57177238  1  0.65015  0  0.347455  0.401946  0  0.847897  0
+H  H15  1  0.63496848  0.24817173  0.40643133  1  0.159713  0  0.135961  0.116512  0  0.963257  0
+H  H16  1  0.36503384  0.24816844  0.59355465  1  0.159721  0  0.135946  0.116483  0  0.963311  0
+H  H17  1  0.90995372  0.42020506  0.46186215  1  0.088943  0  0.103417  0.118177  0  0.998315  0
+H  H18  1  0.09004816  0.42022200  0.53817265  1  0.088807  0  0.103513  0.118273  0  0.998719  0
+H  H19  1  0.54418883  0.35886824  0.06445976  1  0.063643  0  0.100549  0.098613  0  1.008309  0
+H  H20  1  0.45582425  0.35886770  0.93554000  1  0.049221  0  0.100553  0.098618  0  1.008172  0
+H  H21  1  0.51976569  0.35985789  0.22628982  1  0.09878  0  0.101271  0.104357  0  1.00467  0
+C  C22  1  0.46650134  0.50983646  0.33022770  1  1.56979  0  0.213955  0.596225  0  4.164786  0
+C  C23  1  0.57801741  0.10474304  0.44476836  1  -0.054002  0  -0.077132  -0.178263  0  3.965328  0
+C  C24  1  0.42199413  0.10473283  0.55523807  1  -0.054447  0  -0.077184  -0.178375  0  3.965754  0
+C  C25  1  0.57562000  0.20445491  0.44717530  1  0.516498  0  0.068482  0.112469  0  3.895892  0
+C  C26  1  0.42438760  0.20445696  0.55282468  1  0.516816  0  0.068553  0.112577  0  3.89622  0
+C  C27  1  0.49999478  0.05369980  0.50000468  1  0.020056  0  0.001738  0.068544  0  4.048662  0
+C  C28  1  0.26585522  0.49020841  0.52499021  1  1.581712  0  0.205607  0.63386  0  4.185997  0
+C  C29  1  0.73415104  0.49020818  0.47502650  1  1.58193  0  0.205459  0.633731  0  4.187232  0
+C  C30  1  0.93476491  0.56708064  0.49572181  1  -0.079126  0  -0.072676  -0.025878  0  3.987722  0
+C  C31  1  0.06526125  0.56708017  0.50430233  1  -0.007193  0  -0.072917  -0.026074  0  3.988077  0
+C  C32  1  0.86776323  0.48934221  0.47556993  1  -0.100881  0  -0.09289  -0.225631  0  3.889972  0
+C  C33  1  0.53349546  0.50982898  0.66976992  1  1.569474  0  0.213914  0.596168  0  4.16486  0
+C  C34  1  0.13221680  0.48934160  0.52447105  1  -0.10106  0  -0.092955  -0.225692  0  3.890275  0
+C  C35  1  0.51412849  0.42396991  0.09749897  1  -0.088291  0  -0.093088  -0.136588  0  3.992496  0
+C  C36  1  0.48588795  0.42397470  0.90249519  1  -0.075552  0  -0.093075  -0.136359  0  3.992208  0
+C  C37  1  0.50183115  0.42427399  0.18809967  1  -0.041709  0  -0.085907  -0.086887  0  3.996691  0
+C  C38  1  0.49817265  0.42427139  0.81189253  1  -0.041919  0  -0.086004  -0.087159  0  3.996723  0
+C  C39  1  0.46934702  0.50846699  0.23239807  1  0.005183  0  -0.02051  -0.036969  0  3.97368  0
+C  C40  1  0.53069312  0.50845770  0.76759625  1  0.006029  0  -0.020524  -0.036939  0  3.97387  0
+C  C41  1  0.44587593  0.59165833  0.18377533  1  -0.051076  0  -0.085016  -0.086475  0  3.989237  0
+C  C42  1  0.55418426  0.59164762  0.81621720  1  -0.05214  0  -0.084907  -0.086544  0  3.989039  0
+C  C43  1  0.45613961  0.59076851  0.09296193  1  -0.02438  0  -0.090407  -0.133991  0  3.984397  0
+C  C44  1  0.49240589  0.50737564  0.04806263  1  -0.068603  0  -0.003663  0.073651  0  3.99762  0
+C  C45  1  0.54391603  0.59076164  0.90703585  1  -0.023971  0  -0.090661  -0.134122  0  3.984232  0
+C  C46  1  0.50763602  0.50737393  0.95194414  1  -0.016562  0  -0.003638  0.073224  0  3.997825  0
+C  C47  1  0.42624073  0.89384076  0.44281601  1  -0.179369  0  -0.002131  -0.172899  0  3.890541  0
+C  C48  1  0.57372454  0.89384540  0.55720699  1  -0.18077  0  -0.002232  -0.173023  0  3.890775  0
+C  C49  1  0.42856272  0.79380699  0.44456624  1  0.607661  0  0.08855  0.121859  0  3.848192  0
+C  C50  1  0.57140740  0.79381016  0.55546387  1  0.607982  0  0.088587  0.121783  0  3.848141  0
+C  C51  1  0.49998372  0.94699038  0.50001659  1  -0.031672  0  0.035631  0.110123  0  3.930095  0
+S  S52  1  0.33029630  0.94877934  0.36245115  1  3.103267  0  0.547729  1.154821  0  6.015676  0
+S  S53  1  0.66965763  0.94879604  0.63756762  1  3.102838  0  0.547731  1.154576  0  6.016092  0
+N  N54  1  0.49999668  0.74571838  0.50000994  1  -1.175617  0  -0.297725  -0.156149  0  3.464826  0
+N  N55  1  0.50000708  0.25277374  0.50001197  1  -1.246764  0  -0.310533  -0.181347  0  3.503923  0
+O  O56  1  0.47129067  0.42915846  0.36948299  1  -1.167015  0  -0.322326  -0.556891  0  2.326182  0
+O  O57  1  0.26281070  0.87373302  0.32163792  1  -1.270674  0  -0.286  -0.481315  0  2.103199  0
+O  O58  1  0.23501330  0.00691290  0.42238263  1  -1.205986  0  -0.355762  -0.527263  0  2.12523  0
+O  O59  1  0.59935573  0.01697031  0.68662004  1  -1.284548  0  -0.304734  -0.522377  0  2.117113  0
+O  O60  1  0.73715410  0.87376586  0.67838192  1  -1.270642  0  -0.286072  -0.481252  0  2.103481  0
+O  O61  1  0.76497242  0.00693738  0.57766891  1  -1.206419  0  -0.355774  -0.527157  0  2.125694  0
+O  O62  1  0.52871595  0.42914770  0.63051376  1  -1.167091  0  -0.322267  -0.55678  0  2.326177  0
+O  O63  1  0.46247520  0.59154427  0.36786319  1  -1.167625  0  -0.322668  -0.55564  0  2.316741  0
+O  O64  1  0.53752625  0.59154588  0.63214314  1  -1.167212  0  -0.322692  -0.555644  0  2.316623  0
+O  O65  1  0.31683923  0.40782057  0.52489429  1  -1.165618  0  -0.329242  -0.564932  0  2.281394  0
+O  O66  1  0.68317320  0.40782566  0.47511044  1  -1.165999  0  -0.32915  -0.56485  0  2.281785  0
+O  O67  1  0.32034616  0.57080084  0.52363611  1  -1.172082  0  -0.32419  -0.558022  0  2.303866  0
+O  O68  1  0.67967015  0.57079221  0.47636836  1  -1.172053  0  -0.324193  -0.557991  0  2.304077  0
+O  O69  1  0.40054802  0.01696287  0.31338106  1  -1.284671  0  -0.30494  -0.522567  0  2.117421  0

qmof_database/relaxed_structures/qmof-67dc5d7.cif

@@ -0,0 +1,505 @@
+# generated using pymatgen
+data_Zn4H15C24N3O13
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   25.21091451
+_cell_length_b   25.21094323
+_cell_length_c   25.21091702
+_cell_angle_alpha   90.00005726
+_cell_angle_beta   89.99991071
+_cell_angle_gamma   90.00012724
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn4H15C24N3O13
+_chemical_formula_sum   'Zn32 H120 C192 N24 O104'
+_cell_volume   16023.83030547
+_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
+Zn  Zn0  1  0.15992285  0.15992248  0.15992155  1  1.306657  0  0.671454  0.966314  0  2.358843  0
+Zn  Zn1  1  0.34007813  0.84007757  0.65992181  1  1.306679  0  0.671474  0.966321  0  2.358709  0
+Zn  Zn2  1  0.84007789  0.65992207  0.34007814  1  1.306684  0  0.671465  0.966303  0  2.358718  0
+Zn  Zn3  1  0.65992223  0.34007728  0.84007778  1  1.30671  0  0.671466  0.966309  0  2.358688  0
+Zn  Zn4  1  0.84007730  0.84007702  0.84007670  1  1.306659  0  0.671401  0.966258  0  2.358879  0
+Zn  Zn5  1  0.65992282  0.15992193  0.34007684  1  1.306669  0  0.67143  0.9663  0  2.358748  0
+Zn  Zn6  1  0.15992147  0.34007862  0.65992249  1  1.306699  0  0.671444  0.966296  0  2.358653  0
+Zn  Zn7  1  0.34007871  0.65992222  0.15992245  1  1.30668  0  0.671464  0.966312  0  2.358717  0
+Zn  Zn8  1  0.16283514  0.26237525  0.23557057  1  1.31265  0  0.67424  0.961456  0  2.383342  0
+Zn  Zn9  1  0.33716612  0.73762328  0.73557073  1  1.312664  0  0.674243  0.961461  0  2.38335  0
+Zn  Zn10  1  0.83716464  0.76237635  0.26442922  1  1.312661  0  0.67426  0.961533  0  2.383351  0
+Zn  Zn11  1  0.66283520  0.23762372  0.76442915  1  1.312684  0  0.674229  0.96141  0  2.383427  0
+Zn  Zn12  1  0.23557017  0.16283524  0.26237473  1  1.31264  0  0.674271  0.961533  0  2.383351  0
+Zn  Zn13  1  0.73557129  0.33716509  0.73762409  1  1.312657  0  0.674213  0.961402  0  2.38343  0
+Zn  Zn14  1  0.26442906  0.83716570  0.76237629  1  1.312662  0  0.674259  0.96148  0  2.383301  0
+Zn  Zn15  1  0.76442939  0.66283456  0.23762378  1  1.312664  0  0.674201  0.961398  0  2.383432  0
+Zn  Zn16  1  0.26237618  0.23556990  0.16283493  1  1.312661  0  0.674209  0.961368  0  2.383457  0
+Zn  Zn17  1  0.73762314  0.73557124  0.33716603  1  1.312637  0  0.674238  0.961483  0  2.383405  0
+Zn  Zn18  1  0.76237659  0.26442890  0.83716623  1  1.312548  0  0.674251  0.961489  0  2.383408  0
+Zn  Zn19  1  0.23762400  0.76442896  0.66283448  1  1.312661  0  0.674227  0.961428  0  2.383398  0
+Zn  Zn20  1  0.83716541  0.73762385  0.76442847  1  1.312605  0  0.6742  0.961405  0  2.383507  0
+Zn  Zn21  1  0.66283483  0.26237582  0.26442950  1  1.31263  0  0.674239  0.961408  0  2.383441  0
+Zn  Zn22  1  0.16283432  0.23762434  0.73557101  1  1.312661  0  0.674241  0.961478  0  2.383392  0
+Zn  Zn23  1  0.33716574  0.76237617  0.23557108  1  1.312673  0  0.674222  0.961453  0  2.383396  0
+Zn  Zn24  1  0.76443038  0.83716506  0.73762273  1  1.312649  0  0.67426  0.961494  0  2.383364  0
+Zn  Zn25  1  0.26442926  0.66283401  0.26237614  1  1.31267  0  0.674231  0.961432  0  2.383369  0
+Zn  Zn26  1  0.73557069  0.16283538  0.23762355  1  1.312665  0  0.674256  0.961454  0  2.383371  0
+Zn  Zn27  1  0.23557037  0.33716494  0.76237606  1  1.312641  0  0.674253  0.961483  0  2.383388  0
+Zn  Zn28  1  0.73762437  0.76442920  0.83716491  1  1.312619  0  0.674267  0.961505  0  2.383279  0
+Zn  Zn29  1  0.26237622  0.26442944  0.66283500  1  1.312685  0  0.674227  0.961398  0  2.38344  0
+Zn  Zn30  1  0.23762357  0.73557100  0.16283440  1  1.312715  0  0.67426  0.961482  0  2.383289  0
+Zn  Zn31  1  0.76237496  0.23557094  0.33716457  1  1.312652  0  0.674185  0.961333  0  2.383526  0
+H  H32  1  0.85672256  0.11338277  0.20197459  1  0.508533  0  0.303211  0.318233  0  0.982382  0
+H  H33  1  0.64327738  0.88661724  0.70197441  1  0.508515  0  0.303211  0.318193  0  0.982505  0
+H  H34  1  0.14327689  0.61338315  0.29802545  1  0.508558  0  0.303235  0.318273  0  0.982335  0
+H  H35  1  0.35672269  0.38661624  0.79802523  1  0.508563  0  0.303215  0.318243  0  0.98238  0
+H  H36  1  0.20197489  0.85672229  0.11338290  1  0.508531  0  0.303207  0.31824  0  0.982349  0
+H  H37  1  0.70197535  0.64327743  0.88661687  1  0.508535  0  0.303245  0.318256  0  0.982362  0
+H  H38  1  0.29802536  0.14327770  0.61338292  1  0.50853  0  0.303227  0.318263  0  0.982315  0
+H  H39  1  0.79802549  0.35672276  0.38661739  1  0.50854  0  0.303231  0.318238  0  0.982429  0
+H  H40  1  0.11338299  0.20197515  0.85672172  1  0.508522  0  0.303217  0.318246  0  0.982335  0
+H  H41  1  0.88661667  0.70197465  0.64327693  1  0.508555  0  0.303227  0.318253  0  0.982355  0
+H  H42  1  0.61338257  0.29802610  0.14327768  1  0.508545  0  0.3032  0.318236  0  0.98238  0
+H  H43  1  0.38661689  0.79802549  0.35672294  1  0.508549  0  0.303206  0.318228  0  0.982386  0
+H  H44  1  0.14327759  0.88661752  0.79802565  1  0.508535  0  0.303212  0.318265  0  0.982299  0
+H  H45  1  0.35672277  0.11338305  0.29802543  1  0.508533  0  0.303231  0.318235  0  0.982425  0
+H  H46  1  0.85672247  0.38661754  0.70197439  1  0.50853  0  0.303235  0.318279  0  0.982349  0
+H  H47  1  0.64327826  0.61338326  0.20197540  1  0.508529  0  0.30322  0.318252  0  0.982314  0
+H  H48  1  0.79802526  0.14327721  0.88661694  1  0.508546  0  0.303217  0.318238  0  0.982376  0
+H  H49  1  0.29802599  0.35672246  0.11338297  1  0.508552  0  0.303218  0.318257  0  0.982347  0
+H  H50  1  0.70197439  0.85672259  0.38661692  1  0.508541  0  0.303215  0.318253  0  0.982367  0
+H  H51  1  0.20197506  0.64327753  0.61338325  1  0.508549  0  0.30321  0.318265  0  0.982308  0
+H  H52  1  0.88661756  0.79802594  0.14327732  1  0.508532  0  0.303234  0.318254  0  0.982421  0
+H  H53  1  0.11338309  0.29802565  0.35672290  1  0.508547  0  0.303239  0.31826  0  0.982376  0
+H  H54  1  0.38661679  0.70197459  0.85672256  1  0.508526  0  0.303239  0.318238  0  0.982425  0
+H  H55  1  0.61338326  0.20197441  0.64327729  1  0.508543  0  0.303225  0.318248  0  0.982371  0
+H  H56  1  0.91386686  0.09013616  0.16915145  1  0.469846  0  0.314785  0.31008  0  0.936734  0
+H  H57  1  0.58613313  0.90986460  0.66915138  1  0.469848  0  0.314755  0.309997  0  0.93679  0
+H  H58  1  0.08613293  0.59013606  0.33084896  1  0.46983  0  0.314765  0.310034  0  0.93678  0
+H  H59  1  0.41386659  0.40986218  0.83084828  1  0.469873  0  0.314781  0.310033  0  0.936846  0
+H  H60  1  0.16915149  0.91386687  0.09013628  1  0.469843  0  0.314776  0.310062  0  0.936754  0
+H  H61  1  0.66915179  0.58613317  0.90986314  1  0.469899  0  0.314798  0.31006  0  0.936751  0
+H  H62  1  0.33084880  0.08613310  0.59013580  1  0.46983  0  0.314778  0.310053  0  0.936758  0
+H  H63  1  0.83084862  0.41386704  0.40986446  1  0.469832  0  0.314754  0.310024  0  0.936792  0
+H  H64  1  0.09013663  0.16915210  0.91386681  1  0.46986  0  0.314773  0.310035  0  0.936798  0
+H  H65  1  0.90986415  0.66915120  0.58613301  1  0.469834  0  0.314773  0.310055  0  0.936758  0
+H  H66  1  0.59013597  0.33084869  0.08613342  1  0.469831  0  0.314764  0.310045  0  0.936787  0
+H  H67  1  0.40986395  0.83084899  0.41386723  1  0.469817  0  0.314771  0.310035  0  0.936786  0
+H  H68  1  0.08613330  0.90986452  0.83084918  1  0.469816  0  0.31478  0.310049  0  0.936764  0
+H  H69  1  0.41386702  0.09013609  0.33084885  1  0.469851  0  0.314781  0.310045  0  0.936756  0
+H  H70  1  0.91386682  0.40986384  0.66915167  1  0.469846  0  0.314773  0.310044  0  0.936818  0
+H  H71  1  0.58613317  0.59013693  0.16915235  1  0.469898  0  0.314793  0.310066  0  0.936743  0
+H  H72  1  0.83084866  0.08613381  0.90986436  1  0.469837  0  0.314741  0.310003  0  0.936833  0
+H  H73  1  0.33084836  0.41386712  0.09013630  1  0.469837  0  0.314765  0.310018  0  0.936835  0
+H  H74  1  0.66915096  0.91386680  0.40986325  1  0.469845  0  0.314759  0.310059  0  0.936783  0
+H  H75  1  0.16915233  0.58613325  0.59013736  1  0.469879  0  0.314773  0.31008  0  0.93678  0
+H  H76  1  0.90986432  0.83084859  0.08613342  1  0.46984  0  0.314766  0.310052  0  0.936766  0
+H  H77  1  0.09013561  0.33084870  0.41386763  1  0.46986  0  0.31475  0.309991  0  0.936794  0
+H  H78  1  0.40986418  0.66915160  0.91386681  1  0.46985  0  0.314773  0.310011  0  0.936825  0
+H  H79  1  0.59013620  0.16915130  0.58613300  1  0.469836  0  0.314772  0.31005  0  0.936765  0
+H  H80  1  0.99542920  0.13708174  0.17042467  1  0.077283  0  0.104774  0.118392  0  1.004042  0
+H  H81  1  0.50457039  0.86291744  0.67042428  1  0.077347  0  0.104805  0.118451  0  1.003938  0
+H  H82  1  0.00457030  0.63708264  0.32957619  1  0.07732  0  0.104803  0.118437  0  1.003953  0
+H  H83  1  0.49542883  0.36291638  0.82957652  1  0.077338  0  0.104799  0.118427  0  1.003972  0
+H  H84  1  0.17042441  0.99542910  0.13708225  1  0.077292  0  0.1048  0.118407  0  1.003958  0
+H  H85  1  0.67042420  0.50457095  0.86291717  1  0.077308  0  0.104805  0.118441  0  1.003961  0
+H  H86  1  0.32957581  0.00457053  0.63708248  1  0.077334  0  0.10479  0.118403  0  1.003958  0
+H  H87  1  0.82957589  0.49542961  0.36291738  1  0.077334  0  0.104801  0.118434  0  1.003955  0
+H  H88  1  0.13708290  0.17042466  0.99542906  1  0.077322  0  0.104767  0.118382  0  1.004033  0
+H  H89  1  0.86291708  0.67042317  0.50456996  1  0.077313  0  0.104788  0.118414  0  1.003968  0
+H  H90  1  0.63708237  0.32957584  0.00457070  1  0.077294  0  0.104789  0.118406  0  1.003963  0
+H  H91  1  0.36291716  0.82957691  0.49542995  1  0.077312  0  0.104779  0.118393  0  1.003969  0
+H  H92  1  0.00457055  0.86291815  0.82957636  1  0.077304  0  0.104778  0.118395  0  1.003977  0
+H  H93  1  0.49542936  0.13708325  0.32957595  1  0.077358  0  0.104808  0.118431  0  1.003948  0
+H  H94  1  0.99542906  0.36291725  0.67042405  1  0.077359  0  0.104802  0.118433  0  1.003949  0
+H  H95  1  0.50457132  0.63708312  0.17042371  1  0.07731  0  0.104794  0.118411  0  1.003977  0
+H  H96  1  0.82957614  0.00457000  0.86291719  1  0.077306  0  0.104797  0.118437  0  1.00395  0
+H  H97  1  0.32957635  0.49542974  0.13708227  1  0.077318  0  0.104788  0.118412  0  1.003975  0
+H  H98  1  0.67042355  0.99542977  0.36291656  1  0.077339  0  0.1048  0.118426  0  1.003952  0
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+O  O371  1  0.70492019  0.29508256  0.79508293  1  -1.22553  0  -0.574362  -1.025087  0  2.547557  0
+O  O372  1  0.79508447  0.79508220  0.79508034  1  -1.225541  0  -0.574371  -1.025124  0  2.547547  0
+O  O373  1  0.70491850  0.20491750  0.29508005  1  -1.225522  0  -0.574372  -1.025085  0  2.547578  0
+O  O374  1  0.20491658  0.29508315  0.70492000  1  -1.225521  0  -0.57439  -1.025174  0  2.547694  0
+O  O375  1  0.29508433  0.70491932  0.20491730  1  -1.225512  0  -0.574361  -1.025127  0  2.547608  0
+O  O376  1  0.81404622  0.15900936  0.24465457  1  -1.178418  0  -0.31663  -0.559235  0  2.34701  0
+O  O377  1  0.68595445  0.84099109  0.74465467  1  -1.178378  0  -0.316649  -0.559271  0  2.347002  0
+O  O378  1  0.18595293  0.65900741  0.25534353  1  -1.178361  0  -0.316659  -0.559251  0  2.347045  0
+O  O379  1  0.31404552  0.34099114  0.75534452  1  -1.178356  0  -0.316648  -0.559292  0  2.346953  0
+O  O380  1  0.24465553  0.81404724  0.15900792  1  -1.178395  0  -0.316634  -0.559313  0  2.346982  0
+O  O381  1  0.74465655  0.68595258  0.84098980  1  -1.178232  0  -0.316733  -0.559379  0  2.346894  0
+O  O382  1  0.25534505  0.18595320  0.65900845  1  -1.178386  0  -0.316669  -0.559253  0  2.346946  0
+O  O383  1  0.75534436  0.31404559  0.34099232  1  -1.178425  0  -0.316687  -0.55931  0  2.346952  0
+O  O384  1  0.15900855  0.24465506  0.81404615  1  -1.178357  0  -0.316642  -0.559272  0  2.347035  0
+O  O385  1  0.84099041  0.74465608  0.68595334  1  -1.178323  0  -0.316727  -0.559316  0  2.346818  0
+O  O386  1  0.65900916  0.25534431  0.18595517  1  -1.178391  0  -0.31663  -0.559266  0  2.347033  0
+O  O387  1  0.34099140  0.75534514  0.31404660  1  -1.178383  0  -0.316766  -0.559422  0  2.346969  0
+O  O388  1  0.18595354  0.84099173  0.75534408  1  -1.178382  0  -0.316648  -0.559279  0  2.346999  0
+O  O389  1  0.31404531  0.15900841  0.25534358  1  -1.178386  0  -0.316657  -0.559304  0  2.346998  0
+O  O390  1  0.81404524  0.34099090  0.74465591  1  -1.178384  0  -0.316629  -0.559264  0  2.347016  0
+O  O391  1  0.68595344  0.65900955  0.24465611  1  -1.178262  0  -0.316781  -0.55943  0  2.346686  0
+O  O392  1  0.75534542  0.18595305  0.84099033  1  -1.178287  0  -0.316762  -0.559401  0  2.346844  0
+O  O393  1  0.25534400  0.31404573  0.15900885  1  -1.17836  0  -0.316685  -0.55932  0  2.346999  0
+O  O394  1  0.74465431  0.81404710  0.34099139  1  -1.178404  0  -0.316725  -0.559379  0  2.346998  0
+O  O395  1  0.24465619  0.68595431  0.65900831  1  -1.178339  0  -0.316678  -0.559313  0  2.346993  0
+O  O396  1  0.84099081  0.75534563  0.18595369  1  -1.178414  0  -0.316662  -0.559273  0  2.347081  0
+O  O397  1  0.15900855  0.25534461  0.31404610  1  -1.178376  0  -0.316667  -0.559288  0  2.347009  0
+O  O398  1  0.34099060  0.74465361  0.81404626  1  -1.178368  0  -0.31666  -0.559258  0  2.346978  0
+O  O399  1  0.65900836  0.24465515  0.68595363  1  -1.178421  0  -0.316666  -0.559252  0  2.34702  0
+O  O400  1  0.83107816  0.22552576  0.30298567  1  -1.175933  0  -0.320997  -0.554471  0  2.347812  0
+O  O401  1  0.66891964  0.77447752  0.80298970  1  -1.175973  0  -0.320972  -0.554494  0  2.347845  0
+O  O402  1  0.16891995  0.72552451  0.19701290  1  -1.17596  0  -0.320997  -0.554443  0  2.347838  0
+O  O403  1  0.33107899  0.27447438  0.69701300  1  -1.175948  0  -0.320996  -0.55449  0  2.347774  0
+O  O404  1  0.30298738  0.83108002  0.22552430  1  -1.175948  0  -0.321007  -0.554535  0  2.34785  0
+O  O405  1  0.80299045  0.66891913  0.77447769  1  -1.175959  0  -0.32096  -0.554541  0  2.347832  0
+O  O406  1  0.19701310  0.16892167  0.72552570  1  -1.175907  0  -0.32101  -0.554533  0  2.347743  0
+O  O407  1  0.69701374  0.33107817  0.27447556  1  -1.175938  0  -0.321006  -0.554498  0  2.347887  0
+O  O408  1  0.22552225  0.30299052  0.83108042  1  -1.175987  0  -0.320993  -0.554511  0  2.347814  0
+O  O409  1  0.77447842  0.80298940  0.66891954  1  -1.175929  0  -0.320938  -0.554554  0  2.347905  0
+O  O410  1  0.72552276  0.19701018  0.16891921  1  -1.175992  0  -0.320992  -0.554531  0  2.347841  0
+O  O411  1  0.27447568  0.69701247  0.33107932  1  -1.175931  0  -0.320972  -0.554506  0  2.347806  0
+O  O412  1  0.16892041  0.77447493  0.69701338  1  -1.175931  0  -0.320985  -0.55448  0  2.347845  0
+O  O413  1  0.33107853  0.22552396  0.19701213  1  -1.175972  0  -0.320978  -0.554464  0  2.347803  0
+O  O414  1  0.83108020  0.27447816  0.80299170  1  -1.176024  0  -0.320992  -0.554523  0  2.347823  0
+O  O415  1  0.66891799  0.72552274  0.30299279  1  -1.176062  0  -0.321003  -0.554601  0  2.347666  0
+O  O416  1  0.69701516  0.16892027  0.77447474  1  -1.175885  0  -0.320986  -0.554566  0  2.347766  0
+O  O417  1  0.19701010  0.33107997  0.22552255  1  -1.175975  0  -0.320983  -0.554477  0  2.347808  0
+O  O418  1  0.80298586  0.83107902  0.27447453  1  -1.175928  0  -0.321049  -0.554626  0  2.347835  0
+O  O419  1  0.30299038  0.66891895  0.72552270  1  -1.175993  0  -0.320986  -0.554481  0  2.34784  0
+O  O420  1  0.77447909  0.69700898  0.16891942  1  -1.175961  0  -0.320964  -0.554472  0  2.347843  0
+O  O421  1  0.22552411  0.19701208  0.33107951  1  -1.175938  0  -0.320964  -0.554476  0  2.347793  0
+O  O422  1  0.27447462  0.80298654  0.83107904  1  -1.17594  0  -0.320971  -0.554454  0  2.347781  0
+O  O423  1  0.72552367  0.30298742  0.66892012  1  -1.175919  0  -0.320981  -0.554473  0  2.347898  0
+O  O424  1  0.08483117  0.17260658  0.17722523  1  -1.172007  0  -0.315954  -0.548586  0  2.324343  0
+O  O425  1  0.41517057  0.82739229  0.67722417  1  -1.17196  0  -0.315984  -0.548598  0  2.324176  0
+O  O426  1  0.91516960  0.67260711  0.32277408  1  -1.171981  0  -0.315966  -0.548572  0  2.324256  0
+O  O427  1  0.58482936  0.32739262  0.82277422  1  -1.172018  0  -0.315947  -0.548482  0  2.324398  0
+O  O428  1  0.17722796  0.08483170  0.17260568  1  -1.171917  0  -0.315996  -0.548589  0  2.324282  0
+O  O429  1  0.67722674  0.41516889  0.82739203  1  -1.172005  0  -0.315981  -0.548609  0  2.3244  0
+O  O430  1  0.32277339  0.91516994  0.67260644  1  -1.171978  0  -0.315989  -0.548529  0  2.32418  0
+O  O431  1  0.82277459  0.58482926  0.32739314  1  -1.171993  0  -0.315978  -0.548573  0  2.324217  0
+O  O432  1  0.17260553  0.17722883  0.08483066  1  -1.171996  0  -0.316005  -0.548587  0  2.32421  0
+O  O433  1  0.82739366  0.67722569  0.41516984  1  -1.172014  0  -0.315952  -0.548554  0  2.32435  0
+O  O434  1  0.67260753  0.32277374  0.91517023  1  -1.17199  0  -0.315981  -0.548581  0  2.324421  0
+O  O435  1  0.32739199  0.82277431  0.58483053  1  -1.171986  0  -0.315935  -0.548513  0  2.32445  0
+O  O436  1  0.91516898  0.82739411  0.82277302  1  -1.172033  0  -0.316005  -0.548599  0  2.324294  0
+O  O437  1  0.58483037  0.17260720  0.32277250  1  -1.171945  0  -0.315975  -0.548545  0  2.324213  0
+O  O438  1  0.08482936  0.32739318  0.67722735  1  -1.172007  0  -0.315944  -0.548483  0  2.324347  0
+O  O439  1  0.41516921  0.67260728  0.17722641  1  -1.172014  0  -0.315919  -0.548478  0  2.324425  0
+O  O440  1  0.82277576  0.91516859  0.82739138  1  -1.171987  0  -0.31597  -0.548661  0  2.324418  0
+O  O441  1  0.32277302  0.58483021  0.17260741  1  -1.171963  0  -0.315968  -0.548531  0  2.324197  0
+O  O442  1  0.67722557  0.08483035  0.32739260  1  -1.171955  0  -0.315966  -0.548554  0  2.324301  0
+O  O443  1  0.17722596  0.41517064  0.67260750  1  -1.171988  0  -0.315969  -0.548515  0  2.324255  0
+O  O444  1  0.82739343  0.82277384  0.91516997  1  -1.17198  0  -0.315953  -0.548524  0  2.324259  0
+O  O445  1  0.17260689  0.32277460  0.58483040  1  -1.171997  0  -0.315937  -0.548531  0  2.324356  0
+O  O446  1  0.32739341  0.67722775  0.08483000  1  -1.17199  0  -0.315996  -0.548555  0  2.324213  0
+O  O447  1  0.67260737  0.17722479  0.41516931  1  -1.171988  0  -0.315976  -0.548619  0  2.324256  0
+O  O448  1  0.08832258  0.25445637  0.21529766  1  -1.180154  0  -0.320172  -0.552702  0  2.332741  0
+O  O449  1  0.41167871  0.74554293  0.71529851  1  -1.180204  0  -0.320078  -0.552624  0  2.332744  0
+O  O450  1  0.91167718  0.75445726  0.28470173  1  -1.180365  0  -0.320166  -0.5527  0  2.332654  0
+O  O451  1  0.58832263  0.24554323  0.78470020  1  -1.180291  0  -0.320101  -0.552589  0  2.332633  0
+O  O452  1  0.21529832  0.08832312  0.25445631  1  -1.180338  0  -0.320164  -0.552716  0  2.332722  0
+O  O453  1  0.71529880  0.41167795  0.74554175  1  -1.180164  0  -0.320144  -0.552711  0  2.332536  0
+O  O454  1  0.28470013  0.91167900  0.75445673  1  -1.180364  0  -0.320111  -0.552612  0  2.332728  0
+O  O455  1  0.78470068  0.58832210  0.24554410  1  -1.180347  0  -0.320128  -0.552646  0  2.332786  0
+O  O456  1  0.25445821  0.21529850  0.08832157  1  -1.180186  0  -0.320177  -0.5527  0  2.332662  0
+O  O457  1  0.74554304  0.71529835  0.41167818  1  -1.180376  0  -0.320145  -0.552693  0  2.332721  0
+O  O458  1  0.75445736  0.28470147  0.91167682  1  -1.180363  0  -0.320136  -0.552688  0  2.332711  0
+O  O459  1  0.24554248  0.78470227  0.58832271  1  -1.180194  0  -0.320154  -0.552647  0  2.332631  0
+O  O460  1  0.91167678  0.74554432  0.78470099  1  -1.18034  0  -0.320122  -0.552661  0  2.332683  0
+O  O461  1  0.58832184  0.25445736  0.28470054  1  -1.180391  0  -0.320133  -0.552631  0  2.332737  0
+O  O462  1  0.08832218  0.24554343  0.71529970  1  -1.180326  0  -0.320125  -0.552646  0  2.33264  0
+O  O463  1  0.41167832  0.75445826  0.21529806  1  -1.180192  0  -0.320176  -0.5527  0  2.332713  0
+O  O464  1  0.78470263  0.91167717  0.74554234  1  -1.179813  0  -0.320132  -0.552666  0  2.332695  0
+O  O465  1  0.28470096  0.58832195  0.25445809  1  -1.180193  0  -0.320163  -0.552715  0  2.332637  0
+O  O466  1  0.71529962  0.08832209  0.24554351  1  -1.180392  0  -0.320088  -0.552553  0  2.332916  0
+O  O467  1  0.21529829  0.41167819  0.75445772  1  -1.180175  0  -0.320136  -0.552632  0  2.332742  0
+O  O468  1  0.74554392  0.78470140  0.91167748  1  -1.180333  0  -0.320148  -0.552665  0  2.332714  0
+O  O469  1  0.25445711  0.28470194  0.58832166  1  -1.180157  0  -0.320142  -0.552672  0  2.33272  0
+O  O470  1  0.24554200  0.71529803  0.08832182  1  -1.180185  0  -0.320151  -0.552679  0  2.332672  0
+O  O471  1  0.75445807  0.21529684  0.41167673  1  -1.179796  0  -0.320129  -0.552611  0  2.332725  0

qmof_database/relaxed_structures/qmof-6a2f4c9.cif

@@ -0,0 +1,141 @@
+# generated using pymatgen
+data_ErP4H20Ru2(CO5)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.45443943
+_cell_length_b   9.45696893
+_cell_length_c   15.45100000
+_cell_angle_alpha   92.88788641
+_cell_angle_beta   92.88865971
+_cell_angle_gamma   99.03598623
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ErP4H20Ru2(CO5)4
+_chemical_formula_sum   'Er2 P8 H40 Ru4 C8 O40'
+_cell_volume   1360.21918809
+_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_charge
+ _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_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
+Er  Er0  1  0.99230574  0.00756601  0.74995456  1  2.291836  -0.000185  2.364187  -0.000426  1.551451  0.0  2.21303  -0.000176  1.5211  2.276192  -0.000438  1.888417  0.0
+Er  Er1  1  0.00768747  0.99243297  0.25003989  1  2.291925  -0.000185  2.36422  -0.000423  1.551396  0.0  2.213117  -0.000175  1.52112  2.276227  -0.000433  1.888344  0.0
+P  P2  1  0.05980232  0.34443567  0.64195798  1  3.218338  0.001279  1.348226  -0.001054  4.920873  0.003  3.243156  0.003132  0.31712  1.159318  0.0024  5.455289  0.005
+P  P3  1  0.65549276  0.94014557  0.85800377  1  3.218932  0.001264  1.348588  -0.001063  4.920576  0.003  3.243002  0.003138  0.317051  1.159821  0.002399  5.45525  0.005
+P  P4  1  0.94019553  0.65555258  0.35804081  1  3.218615  0.001266  1.348316  -0.00106  4.920812  0.003  3.243416  0.003132  0.317107  1.15942  0.002401  5.455354  0.005
+P  P5  1  0.34451253  0.05987593  0.14199110  1  3.218605  0.00128  1.348242  -0.001051  4.921408  0.003  3.243118  0.003139  0.31688  1.159268  0.0024  5.455905  0.005
+P  P6  1  0.99497657  0.65053396  0.65956108  1  3.271619  0.001342  1.369505  -0.000956  4.896424  0.003  3.300889  0.003192  0.325998  1.1852  0.002593  5.42777  0.005
+P  P7  1  0.34937531  0.00502291  0.84045927  1  3.270535  0.001361  1.369065  -0.000932  4.896636  0.003  3.302026  0.003187  0.325628  1.184818  0.002594  5.428054  0.005
+P  P8  1  0.00502088  0.34946501  0.34044450  1  3.271567  0.001362  1.369492  -0.000934  4.89644  0.003  3.300874  0.003192  0.326027  1.185182  0.002592  5.427754  0.005
+P  P9  1  0.65062766  0.99500395  0.15953052  1  3.269964  0.001339  1.369294  -0.00096  4.896697  0.003  3.301909  0.003188  0.325775  1.18486  0.002593  5.428079  0.005
+H  H10  1  0.82324194  0.44074512  0.72287994  1  0.625014  5.3e-05  0.383508  2.5e-05  0.824991  0.0  0.615774  0.000322  0.33171  0.362505  0.000263  0.884531  0.0
+H  H11  1  0.55913725  0.17666316  0.77710690  1  0.625644  4.7e-05  0.383605  1.8e-05  0.825102  0.0  0.614973  0.000321  0.331739  0.362596  0.000263  0.884567  0.0
+H  H12  1  0.17676991  0.55923133  0.27712669  1  0.625493  4.7e-05  0.383663  1.9e-05  0.824806  0.0  0.61552  0.00032  0.331669  0.362464  0.000262  0.884566  0.0
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+O  O88  1  0.09460542  0.55529923  0.23533512  1  -1.107159  0.002215  -0.494105  0.001403  2.045993  0.002  -1.08677  0.003628  -0.36003  -0.429855  0.002236  2.240733  0.003
+O  O89  1  0.44480002  0.90549038  0.26468242  1  -1.106687  0.002193  -0.494408  0.001387  2.046801  0.002  -1.085754  0.003626  -0.3603  -0.430232  0.002234  2.241182  0.003
+O  O90  1  0.38314497  0.60012037  0.50290697  1  -1.238759  0.001743  -0.747372  -0.001517  1.80735  -0.004  -1.214987  0.005862  -0.550157  -0.693772  0.002028  1.990631  -0.002
+O  O91  1  0.39985649  0.61693312  0.99715931  1  -1.23963  0.001709  -0.746998  -0.001471  1.808038  -0.004  -1.216102  0.005858  -0.549857  -0.693071  0.002023  1.991128  -0.002
+O  O92  1  0.61678200  0.39996763  0.49706424  1  -1.238099  0.001731  -0.748266  -0.001466  1.8071  -0.004  -1.212532  0.005857  -0.550392  -0.694269  0.002032  1.990289  -0.002
+O  O93  1  0.60012893  0.38310982  0.00291845  1  -1.239674  0.001735  -0.747101  -0.001526  1.807879  -0.004  -1.211191  0.005852  -0.550045  -0.693421  0.002022  1.991307  -0.002
+O  O94  1  0.80175515  0.05765890  0.65564918  1  -1.314634  -0.000273  -0.922432  -0.000371  1.84321  0.0  -1.292866  0.000281  -0.645894  -0.875492  9e-05  2.037797  0.0
+O  O95  1  0.94231713  0.19807515  0.84426834  1  -1.316401  -0.000259  -0.922622  -0.000355  1.843423  0.0  -1.294539  0.000282  -0.645807  -0.875349  9.1e-05  2.038636  0.0
+O  O96  1  0.19824262  0.94234866  0.34435991  1  -1.314705  -0.00026  -0.922438  -0.000356  1.843108  0.0  -1.292889  0.00028  -0.645848  -0.875449  8.9e-05  2.037708  0.0
+O  O97  1  0.05772057  0.80192382  0.15574560  1  -1.3165  -0.000274  -0.922496  -0.000372  1.843681  0.0  -1.295525  0.00028  -0.645781  -0.875365  8.9e-05  2.038613  0.0
+O  O98  1  0.03040114  0.93561176  0.89805226  1  -1.264431  0.000324  -0.877986  0.000151  1.849421  0.0  -1.244777  0.000476  -0.614264  -0.830643  0.000193  2.047288  0.0
+O  O99  1  0.06426031  0.96940137  0.60191362  1  -1.266085  0.000294  -0.878275  0.000133  1.848677  0.0  -1.245422  0.000475  -0.614539  -0.830959  0.000192  2.046456  0.0
+O  O100  1  0.96958804  0.06434217  0.10193485  1  -1.26479  0.00029  -0.878129  0.000131  1.849237  0.0  -1.243064  0.000477  -0.614318  -0.830563  0.000194  2.047285  0.0
+O  O101  1  0.93571920  0.03058473  0.39808324  1  -1.265824  0.000321  -0.87841  0.000149  1.848669  0.0  -1.245522  0.000477  -0.614517  -0.831163  0.000194  2.046429  0.0

qmof_database/relaxed_structures/qmof-7556fd5.cif

@@ -0,0 +1,103 @@
+# generated using pymatgen
+data_BaH8C6N8O5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.88459197
+_cell_length_b   6.88464891
+_cell_length_c   13.23805958
+_cell_angle_alpha   101.44103691
+_cell_angle_beta   101.45742678
+_cell_angle_gamma   103.71745137
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   BaH8C6N8O5
+_chemical_formula_sum   'Ba2 H16 C12 N16 O10'
+_cell_volume   577.21867542
+_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  0.84036434  0.84032804  0.00002300  1  0  1.561335  0  1.20433  0  0  1.391215  0  1.618896  0  0  1.429683  0  1.579269  0  0  0.951171  1.363152  0  1.64685  0
+Ba  Ba1  1  0.09038065  0.59034067  0.49999882  1  0  1.561227  0  1.204553  0  0  1.391092  0  1.619171  0  0  1.429562  0  1.579533  0  0  0.951105  1.363055  0  1.647153  0
+H  H2  1  0.67275558  0.29336581  0.02788248  1  0  0.345171  0  0.913994  0  0  0.327863  0  0.976884  0  0  0.335724  0  0.970069  0  0  0.309617  0.322262  0  0.98174  0
+H  H3  1  0.26541096  0.64463333  0.97201706  1  0  0.345215  0  0.912995  0  0  0.327093  0  0.977228  0  0  0.335005  0  0.970354  0  0  0.309194  0.321456  0  0.982127  0
+H  H4  1  0.89486530  0.01564030  0.47215158  1  0  0.34596  0  0.912907  0  0  0.327952  0  0.976796  0  0  0.33587  0  0.969908  0  0  0.309516  0.322328  0  0.981671  0
+H  H5  1  0.54367503  0.42285949  0.52791065  1  0  0.345661  0  0.913779  0  0  0.328398  0  0.976534  0  0  0.33626  0  0.969702  0  0  0.30976  0.322802  0  0.981404  0
+H  H6  1  0.49542860  0.06153901  0.95432841  1  0  0.333212  0  0.891028  0  0  0.316944  0  0.954799  0  0  0.324392  0  0.947898  0  0  0.315756  0.311603  0  0.959815  0
+H  H7  1  0.10713209  0.54079330  0.04551070  1  0  0.333519  0  0.890955  0  0  0.317199  0  0.954642  0  0  0.324639  0  0.947744  0  0  0.315791  0.31185  0  0.959683  0
+H  H8  1  0.79127578  0.85738431  0.54572125  1  0  0.333186  0  0.891274  0  0  0.316908  0  0.955011  0  0  0.324345  0  0.948132  0  0  0.315733  0.31157  0  0.960021  0
+H  H9  1  0.31192816  0.24546649  0.45438007  1  0  0.333354  0  0.890814  0  0  0.317101  0  0.95456  0  0  0.324538  0  0.947678  0  0  0.315728  0.311775  0  0.959553  0
+H  H10  1  0.29077001  0.25277275  0.06193714  1  0  0.395486  0  0.917045  0  0  0.356468  0  0.995524  0  0  0.367785  0  0.97895  0  0  0.286369  0.348457  0  1.007225  0
+H  H11  1  0.19095901  0.22894403  0.93830196  1  0  0.396132  0  0.915995  0  0  0.35696  0  0.994768  0  0  0.368272  0  0.978198  0  0  0.28682  0.348954  0  1.006464  0
+H  H12  1  0.47875694  0.94088662  0.43807120  1  0  0.396403  0  0.915772  0  0  0.357165  0  0.994506  0  0  0.368486  0  0.977925  0  0  0.28693  0.349154  0  1.006212  0
+H  H13  1  0.50272335  0.04061767  0.56172655  1  0  0.395322  0  0.917239  0  0  0.356221  0  0.995776  0  0  0.367528  0  0.979215  0  0  0.286085  0.348211  0  1.007477  0
+H  H14  1  0.48472929  0.95065116  0.74522719  1  0  0.31464  0  0.945583  0  0  0.288177  0  1.014401  0  0  0.299325  0  1.004949  0  0  0.317634  0.280314  0  1.021097  0
+H  H15  1  0.20519473  0.73935166  0.25463846  1  0  0.31363  0  0.945877  0  0  0.286778  0  1.015374  0  0  0.297796  0  1.006187  0  0  0.317819  0.279011  0  1.021896  0
+H  H16  1  0.98966533  0.95556566  0.75478849  1  0  0.313242  0  0.946134  0  0  0.28638  0  1.015525  0  0  0.297392  0  1.006335  0  0  0.317591  0.278599  0  1.022067  0
+H  H17  1  0.20064145  0.23478116  0.24529635  1  0  0.314743  0  0.944753  0  0  0.288364  0  1.013431  0  0  0.299456  0  1.004097  0  0  0.317783  0.280496  0  1.02014  0
+C  C18  1  0.64666619  0.23404821  0.87077579  1  0  0.599401  0  3.807142  0  0  0.546421  0  4.095619  0  0  0.569821  0  4.103339  0  0  0.345853  0.530735  0  4.089959  0
+C  C19  1  0.36313094  0.77562803  0.12912170  1  0  0.603221  0  3.802049  0  0  0.549295  0  4.091357  0  0  0.572631  0  4.099099  0  0  0.347152  0.533659  0  4.08567  0
+C  C20  1  0.02599408  0.11348981  0.62927008  1  0  0.602917  0  3.801861  0  0  0.549097  0  4.090788  0  0  0.572389  0  4.098614  0  0  0.347197  0.533502  0  4.085054  0
+C  C21  1  0.48422345  0.39673177  0.37079462  1  0  0.599301  0  3.807111  0  0  0.54608  0  4.095763  0  0  0.569489  0  4.103501  0  0  0.345965  0.530391  0  4.090103  0
+C  C22  1  0.72616966  0.40728263  0.76136528  1  0  0.176337  0  3.811188  0  0  0.153801  0  4.101526  0  0  0.159989  0  4.115396  0  0  0.204747  0.149757  0  4.092036  0
+C  C23  1  0.64574981  0.96463209  0.23862369  1  0  0.174387  0  3.811493  0  0  0.151948  0  4.102049  0  0  0.158072  0  4.115998  0  0  0.202816  0.147869  0  4.092626  0
+C  C24  1  0.21468781  0.39621564  0.73876453  1  0  0.175286  0  3.809739  0  0  0.152282  0  4.100741  0  0  0.158474  0  4.114568  0  0  0.203007  0.148204  0  4.091316  0
+C  C25  1  0.65729028  0.47591924  0.26127675  1  0  0.177095  0  3.810098  0  0  0.15398  0  4.101086  0  0  0.160178  0  4.11494  0  0  0.205011  0.14993  0  4.091603  0
+C  C26  1  0.81164088  0.58959287  0.72207900  1  0  0.635557  0  3.920116  0  0  0.58246  0  4.226938  0  0  0.616134  0  4.215478  0  0  0.232812  0.559498  0  4.234163  0
+C  C27  1  0.86736143  0.08942792  0.27794404  1  0  0.634277  0  3.921086  0  0  0.580677  0  4.228518  0  0  0.614358  0  4.217139  0  0  0.232589  0.557735  0  4.235697  0
+C  C28  1  0.33945917  0.61781460  0.77805834  1  0  0.633028  0  3.921717  0  0  0.580017  0  4.228363  0  0  0.613686  0  4.216989  0  0  0.232478  0.557072  0  4.235526  0
+C  C29  1  0.83959353  0.56135578  0.22198798  1  0  0.635939  0  3.920554  0  0  0.583033  0  4.22724  0  0  0.616706  0  4.215778  0  0  0.233181  0.560071  0  4.234469  0
+N  N30  1  0.62013536  0.21890213  0.69911512  1  0  -0.237226  0  2.948062  0  0  -0.218525  0  3.218911  0  0  -0.225127  0  3.232206  0  0  -0.208395  -0.213944  0  3.209959  0
+N  N31  1  0.51955610  0.92086151  0.30081313  1  0  -0.237955  0  2.948363  0  0  -0.21939  0  3.219111  0  0  -0.226003  0  3.232415  0  0  -0.208595  -0.214777  0  3.210194  0
+N  N32  1  0.17092955  0.27001304  0.80097549  1  0  -0.237202  0  2.945915  0  0  -0.218613  0  3.216666  0  0  -0.225221  0  3.229943  0  0  -0.208196  -0.213983  0  3.20773  0
+N  N33  1  0.46883616  0.36989772  0.19909054  1  0  -0.237313  0  2.947949  0  0  -0.218454  0  3.218964  0  0  -0.22505  0  3.232251  0  0  -0.208248  -0.213861  0  3.209994  0
+N  N34  1  0.74714356  0.42380031  0.86790707  1  0  -0.562936  0  3.016985  0  0  -0.517196  0  3.291142  0  0  -0.536283  0  3.30286  0  0  -0.392776  -0.504235  0  3.28302  0
+N  N35  1  0.55580474  0.87902874  0.13207140  1  0  -0.564226  0  3.017112  0  0  -0.518253  0  3.291573  0  0  -0.537328  0  3.303385  0  0  -0.392579  -0.505277  0  3.283406  0
+N  N36  1  0.12924967  0.30618049  0.63220976  1  0  -0.564585  0  3.016946  0  0  -0.518583  0  3.291568  0  0  -0.537676  0  3.303381  0  0  -0.393012  -0.505615  0  3.283396  0
+N  N37  1  0.67393652  0.49706625  0.36784263  1  0  -0.562702  0  3.017012  0  0  -0.516729  0  3.291322  0  0  -0.535829  0  3.303057  0  0  -0.39278  -0.503768  0  3.283206  0
+N  N38  1  0.63028975  0.17038171  0.96119190  1  0  -0.749449  0  3.073158  0  0  -0.711291  0  3.314864  0  0  -0.730724  0  3.30713  0  0  -0.610766  -0.697498  0  3.319939  0
+N  N39  1  0.20909651  0.66883534  0.03868556  1  0  -0.74971  0  3.071794  0  0  -0.710586  0  3.314457  0  0  -0.730057  0  3.30669  0  0  -0.609534  -0.696762  0  3.319554  0
+N  N40  1  0.91924204  0.95939060  0.53884918  1  0  -0.749765  0  3.071377  0  0  -0.710799  0  3.313783  0  0  -0.730262  0  3.306038  0  0  -0.609486  -0.69697  0  3.318876  0
+N  N41  1  0.42063848  0.38042322  0.46122650  1  0  -0.750101  0  3.072974  0  0  -0.711829  0  3.314668  0  0  -0.73127  0  3.306947  0  0  -0.610625  -0.698036  0  3.319738  0
+N  N42  1  0.57177063  0.10969227  0.77029861  1  0  -0.285811  0  3.341133  0  0  -0.224277  0  3.585591  0  0  -0.241339  0  3.597704  0  0  -0.265961  -0.212875  0  3.577419  0
+N  N43  1  0.33918323  0.80127036  0.22958038  1  0  -0.284903  0  3.338172  0  0  -0.222418  0  3.582644  0  0  -0.239342  0  3.594858  0  0  -0.266224  -0.211141  0  3.574434  0
+N  N44  1  0.05153979  0.08957204  0.72974665  1  0  -0.284859  0  3.338295  0  0  -0.222177  0  3.582404  0  0  -0.239072  0  3.594596  0  0  -0.266111  -0.210924  0  3.574215  0
+N  N45  1  0.35971368  0.32172567  0.27032800  1  0  -0.285504  0  3.340252  0  0  -0.223927  0  3.584715  0  0  -0.240923  0  3.596774  0  0  -0.266073  -0.212524  0  3.576542  0
+O  O46  1  0.79873295  0.56808951  0.62346711  1  0  -0.666494  0  1.992963  0  0  -0.608348  0  2.23241  0  0  -0.632001  0  2.222037  0  0  -0.345893  -0.59187  0  2.239246  0
+O  O47  1  0.94447054  0.17514464  0.37655738  1  0  -0.665042  0  1.992405  0  0  -0.605928  0  2.231338  0  0  -0.629557  0  2.220976  0  0  -0.34541  -0.58947  0  2.238164  0
+O  O48  1  0.42524912  0.69496840  0.87665731  1  0  -0.664042  0  1.993578  0  0  -0.605104  0  2.232343  0  0  -0.628748  0  2.222001  0  0  -0.345157  -0.588629  0  2.239146  0
+O  O49  1  0.81808405  0.54834683  0.12335833  1  0  -0.666872  0  1.992843  0  0  -0.608472  0  2.231879  0  0  -0.632121  0  2.221513  0  0  -0.346135  -0.591981  0  2.238699  0
+O  O50  1  0.89463615  0.75977046  0.79447007  1  0  -0.64395  0  2.001387  0  0  -0.585591  0  2.236618  0  0  -0.610386  0  2.226665  0  0  -0.348677  -0.568203  0  2.24307  0
+O  O51  1  0.96510772  0.10011537  0.20556918  1  0  -0.645459  0  2.002773  0  0  -0.587149  0  2.238076  0  0  -0.612028  0  2.22823  0  0  -0.349506  -0.569695  0  2.244468  0
+O  O52  1  0.34998307  0.71547261  0.70562911  1  0  -0.645293  0  2.003162  0  0  -0.586982  0  2.238031  0  0  -0.611893  0  2.228188  0  0  -0.349606  -0.569538  0  2.244418  0
+O  O53  1  0.00970726  0.64446257  0.29439676  1  0  -0.644116  0  2.002947  0  0  -0.585797  0  2.238101  0  0  -0.610613  0  2.228199  0  0  -0.348629  -0.568402  0  2.244494  0
+O  O54  1  0.17191791  0.17193838  0.00010548  1  0  -0.869376  0  1.81189  0  0  -0.80561  0  1.994335  0  0  -0.824733  0  1.961481  0  0  -0.632562  -0.791866  0  2.017323  0
+O  O55  1  0.42174998  0.92190480  0.49988513  1  0  -0.869293  0  1.811792  0  0  -0.805341  0  1.994904  0  0  -0.824399  0  1.961957  0  0  -0.632276  -0.791625  0  2.017987  0

qmof_database/relaxed_structures/qmof-7ad5511.cif

@@ -0,0 +1,147 @@
+# generated using pymatgen
+data_ZnH6(C5N4)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.22454308
+_cell_length_b   10.17406032
+_cell_length_c   12.43847082
+_cell_angle_alpha   89.99999893
+_cell_angle_beta   90.00001514
+_cell_angle_gamma   90.00002850
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH6(C5N4)2
+_chemical_formula_sum   'Zn4 H24 C40 N32'
+_cell_volume   1167.36364277
+_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  0.05947754  0.84074596  0.63540206  1  0  0.900077  0  1.987194  0  0  0.697814  0  2.464345  0  0  0.735657  0  2.423617  0  0  0.733336  0.671997  0  2.491759  0
+Zn  Zn1  1  0.55947728  0.65925314  0.36459792  1  0  0.900068  0  1.987229  0  0  0.697772  0  2.464392  0  0  0.735607  0  2.423675  0  0  0.7333  0.671952  0  2.4918  0
+Zn  Zn2  1  0.94052271  0.34074617  0.86459753  1  0  0.900101  0  1.987219  0  0  0.697778  0  2.464411  0  0  0.735606  0  2.423687  0  0  0.733301  0.671961  0  2.491821  0
+Zn  Zn3  1  0.44052162  0.15925412  0.13540173  1  0  0.900106  0  1.987178  0  0  0.697847  0  2.464327  0  0  0.735689  0  2.423601  0  0  0.733331  0.672028  0  2.491736  0
+H  H4  1  0.26693926  0.80568724  0.43397057  1  0  0.079584  0  0.966037  0  0  0.084568  0  1.03667  0  0  0.087185  0  1.033501  0  0  0.127119  0.082794  0  1.038466  0
+H  H5  1  0.76693909  0.69431195  0.56603026  1  0  0.079716  0  0.96597  0  0  0.084686  0  1.036603  0  0  0.087316  0  1.033415  0  0  0.127188  0.08291  0  1.038398  0
+H  H6  1  0.73306079  0.30568736  0.06602909  1  0  0.079611  0  0.966004  0  0  0.084596  0  1.036636  0  0  0.087211  0  1.033466  0  0  0.12713  0.082823  0  1.038432  0
+H  H7  1  0.23306109  0.19431381  0.93397013  1  0  0.079621  0  0.966049  0  0  0.084611  0  1.036666  0  0  0.087227  0  1.033497  0  0  0.127141  0.082839  0  1.038467  0
+H  H8  1  0.26332828  0.68188710  0.83132247  1  0  0.085612  0  0.979702  0  0  0.088109  0  1.05099  0  0  0.091429  0  1.048117  0  0  0.110817  0.086045  0  1.052355  0
+H  H9  1  0.76332803  0.81811209  0.16867675  1  0  0.085619  0  0.979726  0  0  0.088124  0  1.051007  0  0  0.091446  0  1.048135  0  0  0.110809  0.086053  0  1.052375  0
+H  H10  1  0.73667189  0.18188919  0.66867632  1  0  0.085641  0  0.979657  0  0  0.088112  0  1.050979  0  0  0.091431  0  1.048106  0  0  0.110807  0.086045  0  1.05234  0
+H  H11  1  0.23667203  0.31811198  0.33132371  1  0  0.085633  0  0.979651  0  0  0.088127  0  1.050948  0  0  0.091448  0  1.048073  0  0  0.110816  0.08606  0  1.052318  0
+H  H12  1  0.06145806  0.54090008  0.69303375  1  0  0.079512  0  0.991136  0  0  0.081381  0  1.065002  0  0  0.085184  0  1.060571  0  0  0.124577  0.078535  0  1.068287  0
+H  H13  1  0.56145794  0.95910098  0.30696624  1  0  0.079504  0  0.991187  0  0  0.081382  0  1.065035  0  0  0.085183  0  1.060605  0  0  0.124598  0.078534  0  1.06832  0
+H  H14  1  0.93854095  0.04089931  0.80696504  1  0  0.079567  0  0.991087  0  0  0.081405  0  1.064976  0  0  0.085207  0  1.060545  0  0  0.124597  0.078556  0  1.068254  0
+H  H15  1  0.43854221  0.45909999  0.19303422  1  0  0.079521  0  0.991126  0  0  0.081394  0  1.064984  0  0  0.085196  0  1.060554  0  0  0.124596  0.078549  0  1.068269  0
+H  H16  1  0.63873976  0.46758435  0.77274537  1  0  0.048226  0  0.956218  0  0  0.053373  0  1.027457  0  0  0.05491  0  1.025992  0  0  0.111172  0.052153  0  1.028589  0
+H  H17  1  0.13873971  0.03241482  0.22725464  1  0  0.048213  0  0.956243  0  0  0.053372  0  1.027467  0  0  0.054898  0  1.026013  0  0  0.111164  0.052147  0  1.028604  0
+H  H18  1  0.36126165  0.96758329  0.72725341  1  0  0.048202  0  0.956223  0  0  0.053354  0  1.027445  0  0  0.054896  0  1.025975  0  0  0.111179  0.052134  0  1.028577  0
+H  H19  1  0.86125911  0.53241693  0.27274502  1  0  0.048234  0  0.956199  0  0  0.053352  0  1.02746  0  0  0.054913  0  1.025973  0  0  0.111154  0.052127  0  1.028589  0
+H  H20  1  0.68787190  0.94688858  0.97869110  1  0  0.052444  0  0.946203  0  0  0.058624  0  1.013528  0  0  0.060216  0  1.012069  0  0  0.114795  0.057471  0  1.014564  0
+H  H21  1  0.18787396  0.55311157  0.02130971  1  0  0.052458  0  0.946256  0  0  0.058647  0  1.013569  0  0  0.060241  0  1.012108  0  0  0.114806  0.057493  0  1.01461  0
+H  H22  1  0.31212624  0.44688851  0.52130929  1  0  0.052423  0  0.946258  0  0  0.058612  0  1.013574  0  0  0.060203  0  1.012116  0  0  0.114799  0.05746  0  1.014614  0
+H  H23  1  0.81212705  0.05311172  0.47869156  1  0  0.052452  0  0.946223  0  0  0.058632  0  1.013547  0  0  0.060223  0  1.012089  0  0  0.114794  0.057474  0  1.014591  0
+H  H24  1  0.72125539  0.54264291  0.01518039  1  0  0.08182  0  0.945106  0  0  0.086379  0  1.016084  0  0  0.089672  0  1.011788  0  0  0.112398  0.08397  0  1.018983  0
+H  H25  1  0.22125692  0.95735627  0.98481963  1  0  0.081811  0  0.945144  0  0  0.086367  0  1.01613  0  0  0.08966  0  1.011835  0  0  0.11239  0.083954  0  1.019028  0
+H  H26  1  0.27874344  0.04264380  0.48481927  1  0  0.081779  0  0.94513  0  0  0.086343  0  1.016127  0  0  0.089636  0  1.011833  0  0  0.112375  0.083934  0  1.019026  0
+H  H27  1  0.77874340  0.45735543  0.51518076  1  0  0.081796  0  0.945155  0  0  0.086345  0  1.016152  0  0  0.089638  0  1.011856  0  0  0.112385  0.083933  0  1.019049  0
+C  C28  1  0.31496983  0.75687488  0.50323471  1  0  0.271306  0  3.693304  0  0  0.216948  0  3.957729  0  0  0.233579  0  3.969255  0  0  0.153485  0.20652  0  3.94907  0
+C  C29  1  0.81496965  0.74312434  0.49676451  1  0  0.271175  0  3.693362  0  0  0.216832  0  3.957805  0  0  0.233461  0  3.969317  0  0  0.153413  0.206409  0  3.949145  0
+C  C30  1  0.68502930  0.25687497  0.99676407  1  0  0.27128  0  3.693349  0  0  0.216928  0  3.957782  0  0  0.23356  0  3.969306  0  0  0.153462  0.206493  0  3.94913  0
+C  C31  1  0.18502929  0.24312618  0.00323514  1  0  0.271164  0  3.69348  0  0  0.21681  0  3.957902  0  0  0.233441  0  3.969429  0  0  0.153415  0.206376  0  3.949259  0
+C  C32  1  0.46118844  0.64154436  0.60082390  1  0  0.32101  0  3.856144  0  0  0.29725  0  4.114898  0  0  0.309478  0  4.133611  0  0  0.212639  0.289382  0  4.101543  0
+C  C33  1  0.96118829  0.85845492  0.39917617  1  0  0.320876  0  3.856267  0  0  0.297244  0  4.114876  0  0  0.309474  0  4.133586  0  0  0.212638  0.289386  0  4.10151  0
+C  C34  1  0.53881171  0.14154439  0.89917489  1  0  0.320962  0  3.856129  0  0  0.297287  0  4.114782  0  0  0.309517  0  4.133491  0  0  0.21266  0.289425  0  4.101422  0
+C  C35  1  0.03881179  0.35845670  0.10082429  1  0  0.321118  0  3.855947  0  0  0.297291  0  4.114778  0  0  0.30952  0  4.133487  0  0  0.212681  0.289434  0  4.101405  0
+C  C36  1  0.34538110  0.68670624  0.66595327  1  0  0.049625  0  3.83281  0  0  0.052564  0  4.0714  0  0  0.049173  0  4.097197  0  0  0.084855  0.054638  0  4.054039  0
+C  C37  1  0.84538091  0.81329200  0.33404596  1  0  0.049739  0  3.832858  0  0  0.052641  0  4.071422  0  0  0.049248  0  4.097221  0  0  0.084858  0.054708  0  4.054057  0
+C  C38  1  0.65461907  0.18670633  0.83404632  1  0  0.049709  0  3.832834  0  0  0.052636  0  4.071381  0  0  0.049243  0  4.097179  0  0  0.084878  0.0547  0  4.054028  0
+C  C39  1  0.15461916  0.31329481  0.16595450  1  0  0.049588  0  3.832731  0  0  0.052561  0  4.071314  0  0  0.049171  0  4.097109  0  0  0.084857  0.054637  0  4.05395  0
+C  C40  1  0.34528463  0.64895828  0.77368999  1  0  0.090234  0  3.701373  0  0  0.062206  0  3.957212  0  0  0.069862  0  3.971741  0  0  0.05424  0.057119  0  3.947207  0
+C  C41  1  0.84528333  0.85103996  0.22631005  1  0  0.090202  0  3.701304  0  0  0.062172  0  3.957145  0  0  0.069826  0  3.971678  0  0  0.054262  0.057095  0  3.947129  0
+C  C42  1  0.65471553  0.14895837  0.72630960  1  0  0.090181  0  3.70131  0  0  0.062169  0  3.957151  0  0  0.069826  0  3.971683  0  0  0.054227  0.057095  0  3.947138  0
+C  C43  1  0.15471458  0.35104179  0.27368960  1  0  0.090207  0  3.701337  0  0  0.062179  0  3.957163  0  0  0.069834  0  3.971692  0  0  0.054216  0.057089  0  3.947169  0
+C  C44  1  0.87519492  0.74922319  0.83096718  1  0  0.334192  0  3.838754  0  0  0.308353  0  4.098416  0  0  0.321586  0  4.116052  0  0  0.218198  0.299623  0  4.086552  0
+C  C45  1  0.37519605  0.75077704  0.16903367  1  0  0.334334  0  3.838844  0  0  0.308421  0  4.098522  0  0  0.321655  0  4.116155  0  0  0.218202  0.299695  0  4.08665  0
+C  C46  1  0.12480420  0.24922402  0.66903322  1  0  0.334332  0  3.838826  0  0  0.308422  0  4.098498  0  0  0.321656  0  4.116134  0  0  0.218209  0.299696  0  4.086637  0
+C  C47  1  0.62480506  0.25077612  0.33096679  1  0  0.334174  0  3.838965  0  0  0.30836  0  4.098525  0  0  0.321595  0  4.116159  0  0  0.218204  0.299631  0  4.08666  0
+C  C48  1  0.99086021  0.59339752  0.74897962  1  0  0.264891  0  3.693013  0  0  0.210507  0  3.959473  0  0  0.226709  0  3.970895  0  0  0.150955  0.200126  0  3.950625  0
+C  C49  1  0.49086038  0.90660472  0.25102125  1  0  0.264898  0  3.693168  0  0  0.210513  0  3.959642  0  0  0.226717  0  3.971064  0  0  0.150909  0.200132  0  3.950793  0
+C  C50  1  0.00913991  0.09339633  0.75101997  1  0  0.264836  0  3.693023  0  0  0.210495  0  3.959502  0  0  0.226698  0  3.970923  0  0  0.150921  0.200128  0  3.950633  0
+C  C51  1  0.50914082  0.40660277  0.24897921  1  0  0.264855  0  3.693006  0  0  0.210476  0  3.959493  0  0  0.226681  0  3.970915  0  0  0.150902  0.200094  0  3.950645  0
+C  C52  1  0.55508468  0.53218686  0.74035874  1  0  0.271453  0  3.764796  0  0  0.227444  0  4.049783  0  0  0.240241  0  4.063462  0  0  0.153742  0.219109  0  4.040247  0
+C  C53  1  0.05508488  0.96781322  0.25964043  1  0  0.271486  0  3.764815  0  0  0.227467  0  4.049813  0  0  0.240274  0  4.063492  0  0  0.153726  0.219134  0  4.04028  0
+C  C54  1  0.44491649  0.03218587  0.75964005  1  0  0.271533  0  3.764854  0  0  0.227519  0  4.049859  0  0  0.240316  0  4.063536  0  0  0.153735  0.219179  0  4.040328  0
+C  C55  1  0.94491635  0.46781344  0.24035841  1  0  0.271473  0  3.764803  0  0  0.227486  0  4.049789  0  0  0.240268  0  4.063464  0  0  0.153733  0.219165  0  4.040236  0
+C  C56  1  0.73354893  0.85517987  0.94841086  1  0  0.284258  0  3.7407  0  0  0.238735  0  4.026556  0  0  0.252336  0  4.038433  0  0  0.16148  0.229836  0  4.018286  0
+C  C57  1  0.23355105  0.64482127  0.05158996  1  0  0.284199  0  3.740772  0  0  0.23867  0  4.026633  0  0  0.252268  0  4.038512  0  0  0.161471  0.229772  0  4.018368  0
+C  C58  1  0.26645025  0.35517978  0.55158953  1  0  0.284303  0  3.740727  0  0  0.238776  0  4.026571  0  0  0.252376  0  4.03845  0  0  0.16148  0.229878  0  4.01831  0
+C  C59  1  0.76645109  0.14481944  0.44841130  1  0  0.28426  0  3.740741  0  0  0.238737  0  4.0266  0  0  0.252336  0  4.038479  0  0  0.161498  0.229842  0  4.018334  0
+C  C60  1  0.75112156  0.63059599  0.97031468  1  0  0.107365  0  3.707053  0  0  0.072804  0  3.970165  0  0  0.081934  0  3.983307  0  0  0.05999  0.067107  0  3.961134  0
+C  C61  1  0.25112271  0.86940418  0.02968534  1  0  0.107461  0  3.707038  0  0  0.072862  0  3.970104  0  0  0.081993  0  3.983243  0  0  0.060009  0.06717  0  3.961067  0
+C  C62  1  0.24887750  0.13059590  0.52968571  1  0  0.10752  0  3.707001  0  0  0.072878  0  3.970115  0  0  0.082009  0  3.983256  0  0  0.060004  0.06719  0  3.961083  0
+C  C63  1  0.74887847  0.36940529  0.47031512  1  0  0.107476  0  3.707018  0  0  0.072883  0  3.970098  0  0  0.082014  0  3.983237  0  0  0.060003  0.067194  0  3.961063  0
+C  C64  1  0.84533976  0.62808571  0.88284333  1  0  0.049374  0  3.829433  0  0  0.050967  0  4.072439  0  0  0.047524  0  4.097642  0  0  0.085504  0.052387  0  4.055811  0
+C  C65  1  0.34534202  0.87191549  0.11715671  1  0  0.049137  0  3.82949  0  0  0.050885  0  4.072358  0  0  0.047442  0  4.097557  0  0  0.085475  0.052307  0  4.055725  0
+C  C66  1  0.15465821  0.12808458  0.61715707  1  0  0.049127  0  3.829522  0  0  0.050892  0  4.072405  0  0  0.047448  0  4.097607  0  0  0.085468  0.05231  0  4.055784  0
+C  C67  1  0.65466024  0.37191459  0.38284375  1  0  0.049264  0  3.829481  0  0  0.050958  0  4.072362  0  0  0.047515  0  4.097562  0  0  0.085518  0.052378  0  4.055731  0
+N  N68  1  0.25370285  0.76058626  0.60149518  1  0  -0.439172  0  3.245235  0  0  -0.35767  0  3.538461  0  0  -0.378927  0  3.551156  0  0  -0.367383  -0.343362  0  3.529233  0
+N  N69  1  0.75370373  0.73941292  0.39850404  1  0  -0.439242  0  3.245302  0  0  -0.357742  0  3.538547  0  0  -0.378998  0  3.551245  0  0  -0.367412  -0.343439  0  3.52932  0
+N  N70  1  0.74629627  0.26058639  0.89850361  1  0  -0.439216  0  3.245247  0  0  -0.357717  0  3.538493  0  0  -0.378968  0  3.551182  0  0  -0.367388  -0.343407  0  3.529266  0
+N  N71  1  0.24629738  0.23941381  0.10149562  1  0  -0.439202  0  3.245171  0  0  -0.357711  0  3.538407  0  0  -0.378967  0  3.551098  0  0  -0.367403  -0.343408  0  3.529186  0
+N  N72  1  0.43972937  0.68753681  0.49781525  1  0  -0.480937  0  3.214077  0  0  -0.398055  0  3.51073  0  0  -0.42083  0  3.5189  0  0  -0.368171  -0.382956  0  3.504617  0
+N  N73  1  0.93972924  0.81246345  0.50218481  1  0  -0.480885  0  3.21412  0  0  -0.39806  0  3.510756  0  0  -0.420839  0  3.518926  0  0  -0.368174  -0.382972  0  3.50465  0
+N  N74  1  0.56027062  0.18753686  0.00218441  1  0  -0.480957  0  3.21408  0  0  -0.398121  0  3.510735  0  0  -0.420897  0  3.5189  0  0  -0.368193  -0.38302  0  3.504622  0
+N  N75  1  0.06027100  0.31246424  0.99781478  1  0  -0.480855  0  3.214111  0  0  -0.397955  0  3.510799  0  0  -0.420728  0  3.518965  0  0  -0.368156  -0.382863  0  3.504692  0
+N  N76  1  0.96758105  0.72477083  0.74604839  1  0  -0.478502  0  3.199207  0  0  -0.395416  0  3.499311  0  0  -0.418225  0  3.50646  0  0  -0.367684  -0.380218  0  3.493695  0
+N  N77  1  0.46758331  0.77523042  0.25395248  1  0  -0.478521  0  3.199243  0  0  -0.395392  0  3.499323  0  0  -0.418199  0  3.506473  0  0  -0.367628  -0.380191  0  3.493699  0
+N  N78  1  0.03241806  0.22477063  0.75395201  1  0  -0.478556  0  3.199204  0  0  -0.395449  0  3.499318  0  0  -0.418253  0  3.506461  0  0  -0.367668  -0.380254  0  3.493697  0
+N  N79  1  0.53241890  0.27522947  0.24604798  1  0  -0.478483  0  3.19925  0  0  -0.395412  0  3.499343  0  0  -0.418223  0  3.506492  0  0  -0.367665  -0.380214  0  3.493726  0
+N  N80  1  0.56926098  0.56535946  0.63646494  1  0  -0.422007  0  3.034985  0  0  -0.380279  0  3.302729  0  0  -0.396439  0  3.31577  0  0  -0.320871  -0.369222  0  3.293088  0
+N  N81  1  0.06926120  0.93463964  0.36353504  1  0  -0.421972  0  3.034952  0  0  -0.380287  0  3.302668  0  0  -0.396447  0  3.315703  0  0  -0.320868  -0.369241  0  3.293031  0
+N  N82  1  0.43073912  0.06535846  0.86353384  1  0  -0.42203  0  3.035009  0  0  -0.380333  0  3.302733  0  0  -0.396495  0  3.315777  0  0  -0.320882  -0.369277  0  3.293091  0
+N  N83  1  0.93073893  0.43464281  0.13646542  1  0  -0.42202  0  3.03497  0  0  -0.380273  0  3.302729  0  0  -0.396435  0  3.31578  0  0  -0.320853  -0.369227  0  3.293084  0
+N  N84  1  0.92119931  0.53040201  0.82889780  1  0  -0.433887  0  3.258195  0  0  -0.352104  0  3.557614  0  0  -0.373135  0  3.568851  0  0  -0.367299  -0.337821  0  3.549312  0
+N  N85  1  0.42120056  0.96959922  0.17110306  1  0  -0.433804  0  3.258234  0  0  -0.352126  0  3.557695  0  0  -0.373162  0  3.568933  0  0  -0.367315  -0.337845  0  3.549391  0
+N  N86  1  0.07879969  0.03040085  0.67110179  1  0  -0.433756  0  3.258166  0  0  -0.352084  0  3.557606  0  0  -0.373121  0  3.568849  0  0  -0.367297  -0.337806  0  3.549304  0
+N  N87  1  0.57880067  0.46959829  0.32889820  1  0  -0.433783  0  3.258132  0  0  -0.352078  0  3.55758  0  0  -0.373115  0  3.568823  0  0  -0.367287  -0.337796  0  3.549276  0
+N  N88  1  0.82039550  0.86468445  0.86240030  1  0  -0.408133  0  3.034581  0  0  -0.365227  0  3.296338  0  0  -0.381358  0  3.308905  0  0  -0.315849  -0.354575  0  3.287755  0
+N  N89  1  0.32039872  0.63531673  0.13760054  1  0  -0.408127  0  3.034608  0  0  -0.365224  0  3.296392  0  0  -0.381355  0  3.30896  0  0  -0.315845  -0.354576  0  3.287811  0
+N  N90  1  0.17960260  0.36468334  0.63760010  1  0  -0.408176  0  3.034655  0  0  -0.365264  0  3.296432  0  0  -0.381396  0  3.309001  0  0  -0.315858  -0.354609  0  3.287853  0
+N  N91  1  0.67960341  0.13531486  0.36240072  1  0  -0.408117  0  3.03471  0  0  -0.36524  0  3.29646  0  0  -0.38137  0  3.309027  0  0  -0.315863  -0.354583  0  3.287872  0
+N  N92  1  0.69572138  0.74585970  0.00279301  1  0  -0.354316  0  3.056376  0  0  -0.316631  0  3.328929  0  0  -0.331562  0  3.342701  0  0  -0.326469  -0.306596  0  3.319279  0
+N  N93  1  0.19572390  0.75413946  0.99720700  1  0  -0.354315  0  3.056418  0  0  -0.316634  0  3.328987  0  0  -0.331563  0  3.342757  0  0  -0.326464  -0.3066  0  3.319336  0
+N  N94  1  0.30427756  0.24586061  0.49720665  1  0  -0.354357  0  3.056372  0  0  -0.31666  0  3.328953  0  0  -0.331589  0  3.342722  0  0  -0.326413  -0.306623  0  3.319305  0
+N  N95  1  0.80427848  0.25413962  0.50279339  1  0  -0.354372  0  3.056341  0  0  -0.316681  0  3.328899  0  0  -0.331611  0  3.34267  0  0  -0.326477  -0.306651  0  3.319255  0
+N  N96  1  0.45075433  0.56954557  0.80985843  1  0  -0.35405  0  3.026775  0  0  -0.322619  0  3.298879  0  0  -0.336172  0  3.312276  0  0  -0.335549  -0.314029  0  3.289883  0
+N  N97  1  0.95075524  0.93045469  0.19014082  1  0  -0.354048  0  3.026752  0  0  -0.322623  0  3.298866  0  0  -0.336177  0  3.312259  0  0  -0.33554  -0.314037  0  3.289864  0
+N  N98  1  0.54924577  0.06954462  0.69014035  1  0  -0.354052  0  3.026738  0  0  -0.322619  0  3.298834  0  0  -0.336173  0  3.312231  0  0  -0.335537  -0.314035  0  3.289838  0
+N  N99  1  0.04924489  0.43045549  0.30985963  1  0  -0.354078  0  3.026709  0  0  -0.322647  0  3.298799  0  0  -0.336203  0  3.312205  0  0  -0.335537  -0.314063  0  3.289802  0

qmof_database/relaxed_structures/qmof-9024308.cif

@@ -0,0 +1,69 @@
+# generated using pymatgen
+data_FeH4(CO3)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.60994844
+_cell_length_b   6.61136303
+_cell_length_c   8.16743585
+_cell_angle_alpha   80.27838717
+_cell_angle_beta   69.91518101
+_cell_angle_gamma   64.88718891
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   FeH4(CO3)2
+_chemical_formula_sum   'Fe2 H8 C4 O12'
+_cell_volume   257.51487078
+_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
+Fe  Fe0  1  0.42134567  0.74995425  0.74996854  1  1.149595  3.882152  1.814028  3.665  1.033344  3.862552  2.265208  3.662  1.098423  3.887935  2.195313  3.715  0.650895  0.981809  3.838927  2.316741  3.613
+Fe  Fe1  1  0.57865388  0.25004465  0.25003204  1  1.149605  3.882153  1.813991  3.665  1.033343  3.862551  2.265156  3.662  1.098416  3.887932  2.195266  3.715  0.650895  0.981812  3.838936  2.316684  3.613
+H  H2  1  0.18545270  0.17779066  0.64295959  1  0.435361  -0.000193  0.859336  0.0  0.404488  0.000117  0.922257  0.001  0.415814  -8.5e-05  0.905769  0.0  0.298772  0.396329  0.000316  0.934121  0.001
+H  H3  1  0.50601480  0.32220690  0.85719499  1  0.434194  -0.00019  0.860698  0.0  0.403243  0.00012  0.923795  0.001  0.414581  -8.4e-05  0.907292  0.0  0.297965  0.395043  0.000307  0.93572  0.001
+H  H4  1  0.81453962  0.82221158  0.35704083  1  0.435361  -0.00019  0.859348  0.0  0.404499  0.000117  0.92224  0.001  0.415825  -8.5e-05  0.905753  0.0  0.298768  0.396342  0.000316  0.9341  0.001
+H  H5  1  0.49398953  0.67779367  0.14280563  1  0.434185  -0.00019  0.860723  0.0  0.403243  0.00012  0.923802  0.001  0.41458  -8.4e-05  0.907301  0.0  0.29795  0.39504  0.000307  0.935732  0.001
+H  H6  1  0.12008822  0.17593961  0.85270694  1  0.431368  -0.000379  0.864756  0.0  0.400181  -4.2e-05  0.928479  0.0  0.41167  -0.000253  0.911728  0.0  0.296457  0.391833  0.000162  0.940606  0.001
+H  H7  1  0.64849079  0.32386053  0.64743974  1  0.431249  -0.000375  0.865029  0.0  0.39966  -4.1e-05  0.92938  0.0  0.411202  -0.000253  0.912561  0.0  0.296061  0.391288  0.000165  0.941542  0.001
+H  H8  1  0.87991822  0.82406263  0.14729452  1  0.431367  -0.000381  0.864754  0.0  0.400167  -4.2e-05  0.928497  0.0  0.411656  -0.000253  0.911747  0.0  0.296447  0.391822  0.000162  0.940619  0.001
+H  H9  1  0.35149967  0.67614004  0.35256151  1  0.431258  -0.000374  0.865011  0.0  0.399686  -4e-05  0.929337  0.0  0.411229  -0.000252  0.912516  0.0  0.296074  0.391315  0.000165  0.941497  0.001
+C  C10  1  0.97145143  0.74926110  0.64869655  1  0.556658  -0.003489  3.866156  -0.001  0.503201  0.001128  4.166837  0.003  0.534461  0.000177  4.16129  0.002  0.225815  0.481244  0.001564  4.170002  0.003
+C  C11  1  0.86956166  0.75074981  0.85106872  1  0.556294  -0.003529  3.86338  -0.001  0.503534  0.001121  4.162826  0.003  0.53486  0.000174  4.157193  0.002  0.22831  0.481563  0.00155  4.166016  0.003
+C  C12  1  0.02855143  0.25073946  0.35130363  1  0.556739  -0.003464  3.865999  -0.001  0.503265  0.001127  4.166681  0.003  0.534524  0.000177  4.161132  0.002  0.22582  0.48131  0.001565  4.169848  0.003
+C  C13  1  0.13043764  0.24924908  0.14893020  1  0.556113  -0.003508  3.863593  -0.001  0.503313  0.001121  4.163115  0.003  0.534635  0.000177  4.157486  0.002  0.228198  0.48134  0.001551  4.166308  0.003
+O  O14  1  0.80781831  0.74779033  0.57462951  1  -0.566722  0.022215  2.111378  0.035  -0.502415  0.023849  2.356936  0.035  -0.533301  0.020069  2.346634  0.029  -0.279524  -0.479932  0.02754  2.363995  0.041
+O  O15  1  0.63045689  0.75201907  0.92516702  1  -0.565762  0.022223  2.108361  0.036  -0.50174  0.023853  2.353678  0.035  -0.532635  0.02007  2.343309  0.029  -0.2799  -0.479264  0.027473  2.360554  0.041
+O  O16  1  0.19217429  0.25220690  0.42537515  1  -0.566721  0.022209  2.111341  0.035  -0.502398  0.023846  2.356886  0.035  -0.533276  0.020065  2.346582  0.029  -0.279535  -0.479919  0.027536  2.363944  0.041
+O  O17  1  0.36954780  0.24797983  0.07483985  1  -0.565702  0.022219  2.108533  0.036  -0.501636  0.023854  2.353833  0.035  -0.532539  0.02007  2.343479  0.029  -0.279831  -0.479165  0.027473  2.360725  0.041
+O  O18  1  0.21035059  0.74940945  0.57363456  1  -0.580051  0.021761  2.098725  0.035  -0.517003  0.023697  2.344101  0.035  -0.547187  0.019904  2.332381  0.029  -0.282042  -0.495012  0.027329  2.351915  0.041
+O  O19  1  0.03341444  0.75079535  0.92613584  1  -0.58042  0.021759  2.099469  0.035  -0.517476  0.023703  2.344353  0.035  -0.547559  0.019912  2.332472  0.029  -0.283417  -0.495465  0.027399  2.352311  0.041
+O  O20  1  0.78964813  0.25058609  0.42635900  1  -0.580171  0.021756  2.098704  0.035  -0.517045  0.0237  2.344013  0.035  -0.547229  0.019906  2.332288  0.029  -0.282035  -0.495051  0.027332  2.351832  0.041
+O  O21  1  0.96659042  0.24920856  0.07386059  1  -0.580293  0.021754  2.099483  0.035  -0.517374  0.023701  2.344413  0.035  -0.547454  0.01991  2.332539  0.029  -0.283378  -0.495369  0.027397  2.35238  0.041
+O  O22  1  0.25457228  0.10254411  0.74285546  1  -0.851476  0.019012  1.942493  0.038  -0.805345  0.019964  2.157161  0.034  -0.830953  0.016212  2.119732  0.028  -0.585154  -0.785555  0.023624  2.183398  0.039
+O  O23  1  0.59977221  0.39734707  0.75723431  1  -0.850278  0.01902  1.942795  0.038  -0.80369  0.019981  2.157633  0.034  -0.829391  0.016224  2.120183  0.028  -0.584241  -0.783903  0.023643  2.183993  0.039
+O  O24  1  0.74542766  0.89745645  0.25714385  1  -0.851475  0.01901  1.942493  0.038  -0.805348  0.019964  2.157193  0.034  -0.830949  0.016212  2.119747  0.028  -0.585142  -0.785545  0.023623  2.183397  0.039
+O  O25  1  0.40022855  0.60265182  0.24276504  1  -0.850278  0.019019  1.942783  0.038  -0.803696  0.019981  2.157599  0.034  -0.8294  0.016224  2.120149  0.028  -0.584229  -0.78391  0.023641  2.183959  0.039

qmof_database/relaxed_structures/qmof-92814dc.cif

@@ -0,0 +1,127 @@
+# generated using pymatgen
+data_LiH17C19O3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.81820309
+_cell_length_b   8.41469217
+_cell_length_c   12.54095691
+_cell_angle_alpha   87.98020257
+_cell_angle_beta   83.08954455
+_cell_angle_gamma   72.92890174
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiH17C19O3
+_chemical_formula_sum   'Li2 H34 C38 O6'
+_cell_volume   782.96176109
+_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  0.98205512  0.38070413  0.57471526  1  0  0.844578  0  0.413323  0  0  0.803605  0  0.517229  0  0  0.814512  0  0.498825  0  0  0.532144  0.795576  0  0.530615  0
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+O  O77  1  0.26082165  0.60519227  0.35583416  1  0  -0.571373  0  1.980773  0  0  -0.529269  0  2.201036  0  0  -0.546883  0  2.194665  0  0  -0.347491  -0.516996  0  2.205128  0
+O  O78  1  0.10308311  0.14786318  0.58538705  1  0  -0.577819  0  1.916664  0  0  -0.535207  0  2.12489  0  0  -0.554542  0  2.119094  0  0  -0.327676  -0.522085  0  2.128916  0
+O  O79  1  0.89693803  0.85213667  0.41461784  1  0  -0.57807  0  1.916434  0  0  -0.5353  0  2.124614  0  0  -0.554655  0  2.118857  0  0  -0.327681  -0.522161  0  2.128631  0

qmof_database/relaxed_structures/qmof-92f453c.cif

@@ -0,0 +1,291 @@
+# generated using pymatgen
+data_HgH18C18S2(BrN)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   14.90738153
+_cell_length_b   16.16433049
+_cell_length_c   16.16435260
+_cell_angle_alpha   69.25680656
+_cell_angle_beta   74.69866518
+_cell_angle_gamma   74.69915846
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   HgH18C18S2(BrN)2
+_chemical_formula_sum   'Hg6 H108 C108 S12 Br12 N12'
+_cell_volume   3450.19708685
+_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
+Hg  Hg0  1  0.75000012  0.91247358  0.08752782  1  0.675762  0  0.447123  0.434413  0  2.68903  0
+Hg  Hg1  1  0.24999948  0.08752781  0.91247190  1  0.675738  0  0.447132  0.434414  0  2.689003  0
+Hg  Hg2  1  0.52995862  0.76712987  0.54759454  1  0.691266  0  0.457178  0.445899  0  2.678765  0
+Hg  Hg3  1  0.97003896  0.45240465  0.23287079  1  0.691209  0  0.457128  0.445804  0  2.678821  0
+Hg  Hg4  1  0.47004041  0.23287084  0.45240433  1  0.691183  0  0.457157  0.445888  0  2.678757  0
+Hg  Hg5  1  0.02995896  0.54759471  0.76713131  1  0.691292  0  0.457171  0.445878  0  2.678821  0
+H  H6  1  0.66245966  0.74154190  0.71951380  1  0.129031  0  0.086286  0.111595  0  1.045931  0
+H  H7  1  0.83753929  0.28048575  0.25845697  1  0.128945  0  0.08629  0.111612  0  1.045928  0
+H  H8  1  0.33753937  0.25845881  0.28048445  1  0.128925  0  0.086299  0.111611  0  1.045916  0
+H  H9  1  0.16245974  0.71951496  0.74154189  1  0.128966  0  0.086301  0.11163  0  1.045937  0
+H  H10  1  0.65350216  0.81401713  0.78351864  1  0.058711  0  0.101216  0.120495  0  0.993069  0
+H  H11  1  0.84649555  0.21647959  0.18598371  1  0.058976  0  0.101225  0.120538  0  0.993034  0
+H  H12  1  0.34649771  0.18598292  0.21648088  1  0.058969  0  0.101231  0.120537  0  0.993081  0
+H  H13  1  0.15350223  0.78352044  0.81401633  1  0.058974  0  0.101199  0.12049  0  0.993035  0
+H  H14  1  0.62238855  0.63732305  0.71977570  1  0.050791  0  0.074587  0.116478  0  1.085758  0
+H  H15  1  0.87760958  0.28022469  0.36267631  1  0.050754  0  0.074568  0.116438  0  1.085787  0
+H  H16  1  0.37760854  0.36267699  0.28022451  1  0.05077  0  0.074575  0.116463  0  1.085727  0
+H  H17  1  0.12238945  0.71977603  0.63732317  1  0.05079  0  0.074602  0.116516  0  1.085756  0
+H  H18  1  0.56389852  0.54662572  0.78390372  1  0.055304  0  0.087912  0.125503  0  1.025168  0
+H  H19  1  0.93609989  0.21609817  0.45337249  1  0.055337  0  0.087921  0.125499  0  1.025123  0
+H  H20  1  0.43609857  0.45337432  0.21609773  1  0.055339  0  0.087891  0.125437  0  1.025169  0
+H  H21  1  0.06389900  0.78390322  0.54662618  1  0.055319  0  0.087909  0.125502  0  1.02517  0
+H  H22  1  0.68885391  0.52949485  0.76262523  1  0.062502  0  0.085721  0.131208  0  1.007601  0
+H  H23  1  0.81114520  0.23737493  0.47050394  1  0.062489  0  0.085716  0.131203  0  1.007598  0
+H  H24  1  0.31114414  0.47050384  0.23737460  1  0.062478  0  0.085711  0.131171  0  1.0076  0
+H  H25  1  0.18885467  0.76262511  0.52949558  1  0.062494  0  0.085711  0.131199  0  1.007601  0
+H  H26  1  0.33769933  0.08878072  0.59246049  1  0.090869  0  0.101292  0.073265  0  1.03222  0
+H  H27  1  0.16229722  0.40754002  0.91121916  1  0.090942  0  0.101276  0.073257  0  1.032232  0
+H  H28  1  0.66229984  0.91121932  0.40753858  1  0.090861  0  0.101303  0.073294  0  1.03219  0
+H  H29  1  0.83770182  0.59245732  0.08878338  1  0.090905  0  0.101301  0.073315  0  1.032233  0
+H  H30  1  0.62971612  0.05545973  0.52631911  1  0.117963  0  0.100462  0.066649  0  1.045393  0
+H  H31  1  0.87028029  0.47368235  0.94454307  1  0.117993  0  0.100443  0.066573  0  1.045351  0
+H  H32  1  0.37028236  0.94454031  0.47368199  1  0.117964  0  0.1005  0.066732  0  1.045336  0
+H  H33  1  0.12971917  0.52631635  0.05546012  1  0.117942  0  0.100463  0.066595  0  1.045343  0
+H  H34  1  0.34405397  0.93817075  0.71004201  1  0.119764  0  0.103001  0.121463  0  1.002142  0
+H  H35  1  0.15594427  0.28995899  0.06182921  1  0.119918  0  0.102985  0.121452  0  1.002152  0
+H  H36  1  0.65594340  0.06183131  0.28995741  1  0.119788  0  0.102993  0.121479  0  1.002161  0
+H  H37  1  0.84405462  0.71003903  0.93817251  1  0.119988  0  0.102931  0.121287  0  1.002091  0
+H  H38  1  0.57958541  0.43342510  0.89660086  1  0.074746  0  0.091776  0.098523  0  1.052967  0
+H  H39  1  0.92041523  0.10340082  0.56657249  1  0.074718  0  0.091759  0.098476  0  1.052988  0
+H  H40  1  0.42041626  0.56657293  0.10339893  1  0.07475  0  0.091762  0.09849  0  1.05298  0
+H  H41  1  0.07958645  0.89660058  0.43342610  1  0.074747  0  0.091792  0.098537  0  1.052964  0
+H  H42  1  0.58817922  0.39176178  0.01239237  1  0.100695  0  0.101656  0.112594  0  1.027421  0
+H  H43  1  0.91182295  0.98760864  0.60823777  1  0.100699  0  0.101644  0.112601  0  1.0274  0
+H  H44  1  0.41182370  0.60823693  0.98760810  1  0.100669  0  0.1016  0.112578  0  1.027438  0
+H  H45  1  0.08817900  0.01239141  0.39176185  1  0.100694  0  0.101642  0.112586  0  1.027418  0
+H  H46  1  0.67282445  0.68221129  0.38968494  1  0.088962  0  0.104062  0.075657  0  1.024272  0
+H  H47  1  0.82717592  0.61031495  0.31778829  1  0.089112  0  0.104043  0.075663  0  1.024317  0
+H  H48  1  0.32717597  0.31778606  0.61031663  1  0.089123  0  0.104031  0.075616  0  1.024321  0
+H  H49  1  0.17282520  0.38968241  0.68221373  1  0.089113  0  0.104051  0.075678  0  1.024361  0
+H  H50  1  0.36732637  0.72345546  0.30458514  1  0.060952  0  0.106408  0.119978  0  0.990582  0
+H  H51  1  0.13267412  0.69541602  0.27654197  1  0.061025  0  0.106378  0.119926  0  0.990603  0
+H  H52  1  0.63267653  0.27654325  0.69541163  1  0.06094  0  0.106389  0.119967  0  0.99057  0
+H  H53  1  0.86732438  0.30458739  0.72346040  1  0.060949  0  0.106396  0.119966  0  0.990639  0
+H  H54  1  0.60061523  0.10183948  0.07707176  1  0.098078  0  0.097905  0.064009  0  1.05393  0
+H  H55  1  0.89938445  0.92292740  0.89816284  1  0.098055  0  0.097899  0.063984  0  1.05399  0
+H  H56  1  0.39938464  0.89816394  0.92292532  1  0.098008  0  0.097946  0.064087  0  1.054103  0
+H  H57  1  0.10061708  0.07707130  0.10183736  1  0.098091  0  0.097913  0.064006  0  1.053966  0
+H  H58  1  0.66887870  0.58070093  0.15550903  1  0.095276  0  0.089475  0.105154  0  1.056254  0
+H  H59  1  0.83112306  0.84448806  0.41930107  1  0.095229  0  0.089445  0.105107  0  1.056292  0
+H  H60  1  0.33112450  0.41929981  0.84448818  1  0.095293  0  0.089446  0.105112  0  1.056215  0
+H  H61  1  0.16887389  0.15551265  0.58069955  1  0.09528  0  0.089439  0.105089  0  1.056263  0
+H  H62  1  0.66372212  0.69745916  0.09755645  1  0.071537  0  0.098686  0.114193  0  1.001624  0
+H  H63  1  0.83627547  0.90244266  0.30254252  1  0.071536  0  0.098671  0.114197  0  1.001609  0
+H  H64  1  0.33627843  0.30254089  0.90244228  1  0.071517  0  0.098682  0.114182  0  1.00167  0
+H  H65  1  0.16372204  0.09755873  0.69745711  1  0.071564  0  0.098679  0.114198  0  1.001627  0
+H  H66  1  0.67408230  0.64812812  0.25109163  1  0.078297  0  0.097448  0.107814  0  1.04883  0
+H  H67  1  0.82591790  0.74890971  0.35186955  1  0.078317  0  0.097455  0.107838  0  1.048792  0
+H  H68  1  0.32592146  0.35186992  0.74890888  1  0.078354  0  0.097468  0.107838  0  1.048819  0
+H  H69  1  0.17407974  0.25109100  0.64812967  1  0.078359  0  0.097477  0.107819  0  1.04878  0
+H  H70  1  0.89316784  0.06076128  0.00273001  1  0.108645  0  0.102053  0.074853  0  1.023985  0
+H  H71  1  0.60683276  0.99726918  0.93923951  1  0.108786  0  0.102054  0.074863  0  1.024099  0
+H  H72  1  0.10683329  0.93923944  0.99727142  1  0.108705  0  0.102086  0.074902  0  1.024003  0
+H  H73  1  0.39316892  0.00273222  0.06075970  1  0.108723  0  0.102047  0.074852  0  1.024103  0
+H  H74  1  0.89145291  0.22495649  0.93268177  1  0.105853  0  0.09392  0.12443  0  1.030159  0
+H  H75  1  0.60854840  0.06731727  0.77504481  1  0.105893  0  0.09393  0.124463  0  1.030126  0
+H  H76  1  0.10855169  0.77504425  0.06731880  1  0.10592  0  0.093933  0.124574  0  1.030182  0
+H  H77  1  0.39145327  0.93268413  0.22495316  1  0.105841  0  0.093917  0.124446  0  1.030185  0
+H  H78  1  0.65027268  0.90433617  0.64031238  1  0.068652  0  0.101055  0.112919  0  1.038463  0
+H  H79  1  0.84972571  0.35968506  0.09566614  1  0.068502  0  0.101045  0.112897  0  1.038557  0
+H  H80  1  0.34972413  0.09566521  0.35968803  1  0.068594  0  0.101036  0.112888  0  1.03843  0
+H  H81  1  0.15027484  0.64031161  0.90433503  1  0.068481  0  0.101043  0.112891  0  1.038476  0
+H  H82  1  0.58450548  0.26705804  0.00804733  1  0.093685  0  0.100263  0.111461  0  1.047202  0
+H  H83  1  0.91549557  0.99195186  0.73294502  1  0.093443  0  0.100248  0.111459  0  1.047204  0
+H  H84  1  0.41549730  0.73294471  0.99194864  1  0.093462  0  0.10027  0.111437  0  1.04719  0
+H  H85  1  0.08450763  0.00804551  0.26705524  1  0.093517  0  0.100262  0.111477  0  1.047279  0
+H  H86  1  0.63542946  0.47179635  0.16840377  1  0.066277  0  0.084873  0.131544  0  1.041703  0
+H  H87  1  0.86456760  0.83159576  0.52820508  1  0.066268  0  0.084875  0.131531  0  1.041743  0
+H  H88  1  0.36456915  0.52820301  0.83159630  1  0.066252  0  0.084887  0.131541  0  1.041718  0
+H  H89  1  0.13543158  0.16840428  0.47179522  1  0.066269  0  0.08488  0.13154  0  1.041726  0
+H  H90  1  0.69251580  0.40384623  0.09770168  1  0.063365  0  0.08685  0.126353  0  1.018539  0
+H  H91  1  0.80748170  0.90229993  0.59615404  1  0.063372  0  0.086885  0.126392  0  1.01858  0
+H  H92  1  0.30748309  0.59615179  0.90230003  1  0.063382  0  0.08685  0.126352  0  1.01855  0
+H  H93  1  0.19251748  0.09770011  0.40384688  1  0.063387  0  0.086893  0.12644  0  1.018561  0
+H  H94  1  0.56835589  0.42492631  0.12779160  1  0.048367  0  0.090586  0.131943  0  1.02686  0
+H  H95  1  0.93164218  0.87220685  0.57507630  1  0.048316  0  0.090592  0.131971  0  1.026834  0
+H  H96  1  0.43164314  0.57507440  0.87220665  1  0.048382  0  0.090568  0.131933  0  1.02688  0
+H  H97  1  0.06835700  0.12779319  0.42492462  1  0.04831  0  0.090595  0.131954  0  1.026862  0
+H  H98  1  0.38063514  0.75017162  0.44336338  1  0.088968  0  0.097975  0.06457  0  1.059531  0
+H  H99  1  0.11936534  0.55663587  0.24982841  1  0.088962  0  0.097958  0.06455  0  1.059544  0
+H  H100  1  0.61936581  0.24982641  0.55663411  1  0.088913  0  0.09795  0.064542  0  1.05955  0
+H  H101  1  0.88063566  0.44336553  0.75017406  1  0.088932  0  0.097949  0.064577  0  1.059507  0
+H  H102  1  0.59926881  0.80023847  0.01212550  1  0.066997  0  0.080577  0.117044  0  1.066841  0
+H  H103  1  0.90073042  0.98787347  0.19976176  1  0.067029  0  0.08056  0.117027  0  1.06685  0
+H  H104  1  0.40073202  0.19976023  0.98787364  1  0.066989  0  0.080564  0.117017  0  1.066855  0
+H  H105  1  0.09926792  0.01212725  0.80023852  1  0.067008  0  0.080564  0.117014  0  1.066825  0
+H  H106  1  0.56654882  0.84057215  0.90581289  1  0.051483  0  0.085894  0.12293  0  1.03155  0
+H  H107  1  0.93345104  0.09418536  0.15942832  1  0.051501  0  0.085892  0.122928  0  1.031543  0
+H  H108  1  0.43345188  0.15942723  0.09418728  1  0.051476  0  0.085885  0.122925  0  1.031554  0
+H  H109  1  0.06654757  0.90581400  0.84057237  1  0.051479  0  0.085895  0.122927  0  1.031545  0
+H  H110  1  0.68745351  0.81309385  0.91295886  1  0.068198  0  0.089484  0.131551  0  1.006047  0
+H  H111  1  0.81254693  0.08703991  0.18690674  1  0.068206  0  0.089487  0.131553  0  1.006041  0
+H  H112  1  0.31254718  0.18690553  0.08704069  1  0.068206  0  0.089494  0.13156  0  1.006045  0
+H  H113  1  0.18745294  0.91296014  0.81309340  1  0.068231  0  0.089501  0.131571  0  1.006024  0
+C  C114  1  0.62322953  0.76094129  0.77963156  1  -0.150879  0  -0.149687  -0.217947  0  3.902498  0
+C  C115  1  0.87676919  0.22036676  0.23905869  1  -0.151012  0  -0.14971  -0.21803  0  3.902453  0
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+C  C119  1  0.87614063  0.22163245  0.42290956  1  -0.096387  0  -0.250735  -0.4135  0  3.957635  0
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+N  N256  1  0.51677338  0.92188928  0.44407744  1  -1.219374  0  -0.323306  -0.215201  0  3.507406  0
+N  N257  1  0.98323432  0.55591916  0.07811135  1  -1.219376  0  -0.323262  -0.215238  0  3.507579  0

qmof_database/relaxed_structures/qmof-96c06cd.cif

@@ -0,0 +1,143 @@
+# generated using pymatgen
+data_MnH16(C14N5)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.03356196
+_cell_length_b   11.84957326
+_cell_length_c   14.01340000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   96.29586883
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH16(C14N5)2
+_chemical_formula_sum   'Mn2 H32 C56 N20'
+_cell_volume   1160.89870721
+_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
+Mn  Mn0  1  0.99787852  0.49480769  0.49458466  1  1.436515  0.940851  0.837481  0.664422  1.020195  3.922434  0.938
+Mn  Mn1  1  0.50218408  0.99467548  0.50546792  1  1.436101  -0.940829  0.837692  0.663242  -1.020128  3.923977  -0.938
+H  H2  1  0.97902180  0.75682472  0.53559722  1  0.087286  -0.000257  0.111614  0.07277  -0.000205  1.054883  0.0
+H  H3  1  0.48202142  0.74342762  0.53396337  1  0.117162  0.000256  0.11491  0.076407  0.000186  1.052525  0.0
+H  H4  1  0.01790266  0.24334210  0.46602028  1  0.117123  -0.000257  0.11499  0.076387  -0.000188  1.052416  0.0
+H  H5  1  0.52065746  0.25670123  0.46445138  1  0.087068  0.000256  0.111851  0.072886  0.000205  1.054526  0.0
+H  H6  1  0.03674793  0.89708378  0.66749571  1  0.065519  -2e-05  0.105735  0.112282  2.9e-05  1.018895  0.0
+H  H7  1  0.53794791  0.60396943  0.66569922  1  0.077735  3e-05  0.106912  0.113543  -3e-06  1.015478  0.0
+H  H8  1  0.96189298  0.10395986  0.33422698  1  0.077527  -3.1e-05  0.107002  0.113569  2e-06  1.015329  0.0
+H  H9  1  0.46305170  0.39699911  0.33257030  1  0.063469  2.1e-05  0.105778  0.112274  -2.8e-05  1.01872  0.0
+H  H10  1  0.23364711  0.99079095  0.77085978  1  0.089516  -7.8e-05  0.097404  0.094888  -8.6e-05  1.058545  0.0
+H  H11  1  0.73304623  0.50971962  0.76992682  1  0.079363  7.5e-05  0.097713  0.096024  8.5e-05  1.054162  0.0
+H  H12  1  0.76732676  0.00966195  0.23001725  1  0.079172  -7.5e-05  0.09781  0.096119  -8.5e-05  1.054099  0.0
+H  H13  1  0.26644719  0.49073750  0.22921031  1  0.089188  7.8e-05  0.097272  0.09475  8.5e-05  1.058769  0.0
+H  H14  1  0.30976200  0.11650209  0.90922369  1  0.083581  -1.9e-05  0.107766  0.076267  -1.7e-05  1.019729  0.0
+H  H15  1  0.80969037  0.38451089  0.90846401  1  0.092768  1.5e-05  0.107738  0.076301  1.3e-05  1.020515  0.0
+H  H16  1  0.69081135  0.88439725  0.09149214  1  0.091345  -1.5e-05  0.10771  0.076373  -1.3e-05  1.019955  0.0
+H  H17  1  0.19024218  0.61646608  0.09086213  1  0.08436  2e-05  0.107659  0.076157  1.7e-05  1.019752  0.0
+H  H18  1  0.18040544  0.86853170  0.10075786  1  0.112233  -2.6e-05  0.106726  0.076421  -3e-05  1.019478  0.0
+H  H19  1  0.68013356  0.63275359  0.09968173  1  0.118501  2.4e-05  0.106925  0.077047  2.9e-05  1.017705  0.0
+H  H20  1  0.81940266  0.13283685  0.90022841  1  0.117431  -2.4e-05  0.106922  0.077256  -2.8e-05  1.018201  0.0
+H  H21  1  0.31956011  0.36852382  0.89929088  1  0.113095  2.7e-05  0.106643  0.076275  3e-05  1.019319  0.0
+H  H22  1  0.09261578  0.73211075  0.96905293  1  0.113738  -7e-06  0.109226  0.118949  -1.3e-05  1.018244  0.0
+H  H23  1  0.59223661  0.76887157  0.96790310  1  0.107039  1.4e-05  0.109218  0.1183  2.2e-05  1.018467  0.0
+H  H24  1  0.90720234  0.26899956  0.03198884  1  0.107586  -1.4e-05  0.10913  0.11828  -2.2e-05  1.017808  0.0
+H  H25  1  0.40742845  0.23208009  0.03098087  1  0.113116  7e-06  0.109203  0.118893  1.3e-05  1.0185  0.0
+H  H26  1  0.17890068  0.61515464  0.86088383  1  0.152754  -0.000121  0.104021  0.105156  -8.1e-05  1.08069  0.0
+H  H27  1  0.67476104  0.88600743  0.85959268  1  0.187532  0.000133  0.104951  0.107339  0.000108  1.074663  0.0
+H  H28  1  0.82539739  0.38604091  0.14039025  1  0.18708  -0.000134  0.104989  0.107212  -0.000107  1.074742  0.0
+H  H29  1  0.32130232  0.11509950  0.13907593  1  0.152941  0.000121  0.104067  0.105077  8e-05  1.081108  0.0
+H  H30  1  0.10923395  0.48941256  0.72172094  1  0.129984  -0.000454  0.117725  0.091036  -0.000435  1.02567  0.0
+H  H31  1  0.60468808  0.01145020  0.72113815  1  0.12232  0.000489  0.120869  0.093885  0.000452  1.025379  0.0
+H  H32  1  0.89556475  0.51144711  0.27885853  1  0.121502  -0.000489  0.120886  0.093887  -0.000453  1.025278  0.0
+H  H33  1  0.39086177  0.98933689  0.27823006  1  0.128517  0.000454  0.11783  0.090942  0.000434  1.025819  0.0
+C  C34  1  0.46838416  0.65673757  0.35661892  1  0.385323  0.037195  -0.031417  -0.184267  0.030316  4.319808  0.026
+C  C35  1  0.97073559  0.84304555  0.35884274  1  0.393822  -0.037336  -0.032423  -0.188263  -0.030355  4.320485  -0.026
+C  C36  1  0.52934559  0.34328578  0.64127152  1  0.393532  0.037432  -0.032101  -0.187643  0.030415  4.320011  0.026
+C  C37  1  0.03156423  0.15664615  0.64336536  1  0.382954  -0.037237  -0.031526  -0.184415  -0.030354  4.319636  -0.026
+C  C38  1  0.64441264  0.61793702  0.39926126  1  0.764134  -0.014867  0.189919  0.257531  -0.01008  4.061573  -0.009
+C  C39  1  0.14729211  0.87894895  0.40329750  1  0.7546  0.013775  0.190604  0.259155  0.00912  4.061253  0.008
+C  C40  1  0.35284795  0.37923560  0.59679866  1  0.757785  -0.013829  0.190254  0.257781  -0.009142  4.063649  -0.008
+C  C41  1  0.85548832  0.11786332  0.60077386  1  0.766691  0.014887  0.189806  0.257316  0.010092  4.060621  0.009
+C  C42  1  0.45961735  0.73430661  0.27977947  1  0.819613  -0.001989  0.17274  0.252026  -0.002044  4.117588  -0.005
+C  C43  1  0.96061708  0.76818209  0.28006424  1  0.822976  0.002166  0.172684  0.254024  0.002014  4.117517  0.005
+C  C44  1  0.53931678  0.26827717  0.71995199  1  0.821608  -0.002177  0.1726  0.254193  -0.002018  4.11711  -0.005
+C  C45  1  0.04035535  0.23431055  0.72012837  1  0.817356  0.001995  0.172523  0.251768  0.002043  4.11803  0.005
+C  C46  1  0.30527632  0.61591079  0.39349875  1  0.794127  -0.016928  0.185671  0.253665  -0.012257  4.064851  -0.011
+C  C47  1  0.80820420  0.88087392  0.39811061  1  0.765505  0.016167  0.187949  0.256953  0.011664  4.064852  0.01
+C  C48  1  0.69196424  0.38106098  0.60204199  1  0.763517  -0.016205  0.188128  0.257428  -0.011694  4.064301  -0.011
+C  C49  1  0.19466349  0.11576957  0.60651574  1  0.793141  0.016959  0.186008  0.254074  0.012284  4.064096  0.011
+C  C50  1  0.02485717  0.73027524  0.60880392  1  0.501649  0.000338  0.044861  0.082162  -2.4e-05  3.967078  0.0
+C  C51  1  0.52577965  0.77035854  0.60721765  1  0.473724  -0.002626  0.045933  0.081718  -0.001945  3.936311  -0.002
+C  C52  1  0.97421142  0.27033969  0.39277247  1  0.474964  0.002605  0.046027  0.082035  0.001925  3.936389  0.002
+C  C53  1  0.47497250  0.23016778  0.39121878  1  0.502207  -0.000338  0.044808  0.082276  2.1e-05  3.967941  0.0
+C  C54  1  0.05837387  0.80770757  0.68302231  1  -0.016114  -0.001034  -0.082438  -0.164914  -0.00089  3.933229  -0.001
+C  C55  1  0.55870417  0.69335071  0.68157971  1  -0.051019  0.002066  -0.079837  -0.161121  0.001751  3.932548  0.001
+C  C56  1  0.94126687  0.19334958  0.31838077  1  -0.050502  -0.002059  -0.080233  -0.161589  -0.001744  3.932179  -0.001
+C  C57  1  0.44152875  0.30760939  0.31701297  1  -0.014264  0.001029  -0.082766  -0.164996  0.000886  3.934202  0.001
+C  C58  1  0.11548901  0.76964544  0.77675859  1  -0.041486  0.000693  0.014003  0.107272  0.000564  3.962515  0.0
+C  C59  1  0.61441038  0.73109131  0.77558740  1  -0.001278  -0.002849  0.015595  0.108403  -0.002358  3.957773  -0.002
+C  C60  1  0.88558069  0.23111128  0.22436776  1  -0.001992  0.00283  0.015652  0.10832  0.002342  3.957092  0.002
+C  C61  1  0.38454092  0.26958692  0.22326157  1  -0.04068  -0.000694  0.014344  0.107455  -0.000565  3.962532  0.0
+C  C62  1  0.15591874  0.84910484  0.85743168  1  -0.047511  -7.8e-05  0.003784  0.092475  -6.1e-05  3.986529  0.0
+C  C63  1  0.65519056  0.65169689  0.85628191  1  -0.006332  0.000417  0.004  0.091005  0.000348  3.985249  0.0
+C  C64  1  0.84475760  0.15171010  0.14364377  1  -0.006468  -0.000414  0.004216  0.091204  -0.000346  3.983824  0.0
+C  C65  1  0.34413121  0.34907586  0.14260243  1  -0.048117  7.8e-05  0.003839  0.092837  6.1e-05  3.987298  0.0
+C  C66  1  0.21515513  0.96014513  0.84246673  1  -0.095529  0.000123  -0.089517  -0.176705  6.5e-05  3.956382  0.0
+C  C67  1  0.71459145  0.54060175  0.84147088  1  -0.022751  -0.000428  -0.087692  -0.174196  -0.000316  3.951796  0.0
+C  C68  1  0.78560417  0.04056180  0.15845273  1  -0.081492  0.000423  -0.08787  -0.174408  0.000313  3.951133  0.0
+C  C69  1  0.28490483  0.46010265  0.15759862  1  -0.097024  -0.000123  -0.089635  -0.177066  -6.6e-05  3.956835  0.0
+C  C70  1  0.25985599  0.03088381  0.92095650  1  0.532972  -0.000116  0.041595  0.090243  -0.0001  3.998475  0.0
+C  C71  1  0.75954977  0.47006840  0.92009685  1  0.464305  0.000252  0.042226  0.09163  0.000213  3.998649  0.0
+C  C72  1  0.74070163  0.96999780  0.07984195  1  0.522649  -0.000249  0.042116  0.09176  -0.000211  3.997928  0.0
+C  C73  1  0.24015963  0.53085962  0.07911996  1  0.531996  0.000116  0.042052  0.091087  0.0001  3.997652  0.0
+C  C74  1  0.18889762  0.89351488  0.02643972  1  0.497896  -0.000149  0.04407  0.099276  -0.000128  3.982434  0.0
+C  C75  1  0.68850987  0.60758897  0.02540145  1  0.479316  0.000329  0.043924  0.098663  0.000276  3.984056  0.0
+C  C76  1  0.81122087  0.10763679  0.97450655  1  0.479387  -0.000326  0.04407  0.098444  -0.000273  3.984645  0.0
+C  C77  1  0.31109511  0.39349603  0.97361194  1  0.497833  0.000148  0.04406  0.099597  0.000128  3.981675  0.0
+C  C78  1  0.14155342  0.81636189  0.95251779  1  -0.009371  0.000374  -0.080976  -0.1676  0.000319  3.915145  0.0
+C  C79  1  0.64107699  0.68460103  0.95140115  1  -0.046333  -0.000875  -0.080516  -0.165277  -0.000737  3.914071  -0.001
+C  C80  1  0.85857938  0.18467754  0.04850419  1  -0.046174  0.000872  -0.080508  -0.165069  0.000735  3.912891  0.001
+C  C81  1  0.35848938  0.31633291  0.04751878  1  -0.009319  -0.000374  -0.08094  -0.167819  -0.00032  3.915381  0.0
+C  C82  1  0.13429280  0.65263363  0.79048001  1  -0.022401  -0.000934  -0.078032  -0.15662  -0.000832  3.906645  -0.001
+C  C83  1  0.63130462  0.84823983  0.78918730  1  -0.008782  0.001954  -0.076756  -0.155701  0.001707  3.908529  0.001
+C  C84  1  0.86878372  0.34826402  0.21079605  1  -0.009058  -0.001948  -0.076713  -0.155383  -0.001702  3.908414  -0.001
+C  C85  1  0.36580435  0.15257596  0.20948605  1  -0.02237  0.000933  -0.07832  -0.156853  0.00083  3.906944  0.001
+C  C86  1  0.09767790  0.58061838  0.71233325  1  0.464273  -8.2e-05  0.05011  0.086903  -0.000446  3.924379  0.0
+C  C87  1  0.59475408  0.92035888  0.71131025  1  0.417941  -0.001822  0.051467  0.086937  -0.001134  3.899824  -0.001
+C  C88  1  0.90538146  0.42035691  0.28868854  1  0.420226  0.001804  0.051393  0.086989  0.001119  3.899338  0.001
+C  C89  1  0.40234631  0.08053708  0.28763165  1  0.465569  8e-05  0.04969  0.086774  0.000445  3.924386  0.0
+N  N90  1  0.78801865  0.58131798  0.43841636  1  -1.234967  0.006955  -0.378025  -0.371097  0.004209  3.49815  0.0
+N  N91  1  0.29094676  0.91232062  0.44489794  1  -1.237029  -0.006839  -0.377454  -0.372239  -0.004059  3.494789  0.0
+N  N92  1  0.20921476  0.41260136  0.55516872  1  -1.237929  0.006872  -0.377525  -0.371607  0.004063  3.49672  0.0
+N  N93  1  0.71189661  0.08124512  0.56162597  1  -1.23507  -0.006958  -0.378065  -0.370563  -0.004205  3.49823  0.0
+N  N94  1  0.45796240  0.79944567  0.21676503  1  -1.159913  0.02071  -0.305491  -0.381034  0.016775  2.813871  0.015
+N  N95  1  0.95736439  0.70491652  0.21560673  1  -1.13242  -0.020865  -0.306585  -0.383204  -0.016863  2.808276  -0.015
+N  N96  1  0.54246791  0.20484620  0.78428617  1  -1.130991  0.020913  -0.30669  -0.383533  0.016898  2.808501  0.015
+N  N97  1  0.04196167  0.29950277  0.78310373  1  -1.15655  -0.020747  -0.305269  -0.380888  -0.016807  2.814171  -0.015
+N  N98  1  0.17857742  0.57617349  0.43052793  1  -1.233479  0.006211  -0.374662  -0.366401  0.00393  3.489716  0.001
+N  N99  1  0.68217042  0.91697311  0.43780817  1  -1.231155  -0.00638  -0.37527  -0.368474  -0.004026  3.48713  -0.001
+N  N100  1  0.81795940  0.41714076  0.56231162  1  -1.231274  0.006402  -0.375351  -0.369127  0.00405  3.487188  0.001
+N  N101  1  0.32137670  0.07598248  0.56951303  1  -1.233709  -0.006235  -0.37478  -0.36617  -0.003946  3.488584  -0.001
+N  N102  1  0.04498693  0.61842987  0.62277743  1  -1.24657  -0.008874  -0.290131  -0.193457  -0.007693  3.479929  -0.011
+N  N103  1  0.54440036  0.88290184  0.62088546  1  -1.239888  0.010491  -0.313892  -0.1748  0.009583  3.564211  0.016
+N  N104  1  0.95568083  0.38288467  0.37911034  1  -1.241083  -0.010472  -0.313593  -0.175278  -0.00958  3.562811  -0.016
+N  N105  1  0.45492427  0.11831987  0.37721550  1  -1.247259  0.008855  -0.289948  -0.193414  0.007668  3.479071  0.011
+N  N106  1  0.24847158  0.99926130  0.01216342  1  -1.216459  0.000102  -0.313242  -0.256368  9.2e-05  3.335302  0.0
+N  N107  1  0.74828552  0.50184423  0.01129539  1  -1.204736  -0.000367  -0.313831  -0.258542  -0.000305  3.334044  0.0
+N  N108  1  0.75174704  0.00182876  0.98863636  1  -1.202663  0.000364  -0.313716  -0.258842  0.000303  3.334425  0.0
+N  N109  1  0.25152115  0.49923570  0.98791036  1  -1.214251  -0.000101  -0.313352  -0.257049  -9.1e-05  3.335148  0.0

qmof_database/relaxed_structures/qmof-9b43c00.cif

@@ -0,0 +1,64 @@
+# generated using pymatgen
+data_CoH16C8S2N2(ClO)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.75414321
+_cell_length_b   6.81004297
+_cell_length_c   8.87674039
+_cell_angle_alpha   87.96314788
+_cell_angle_beta   83.52728316
+_cell_angle_gamma   58.44338648
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CoH16C8S2N2(ClO)2
+_chemical_formula_sum   'Co1 H16 C8 S2 N2 Cl2 O2'
+_cell_volume   345.56700537
+_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
+Co  Co0  1  0.99995190  0.00008362  0.00004064  1  0.537484  0.609398  -1.0423  2.97128  -0.973
+H  H1  1  0.48676460  0.86025649  0.02554167  1  0.120342  0.107648  0.000337  1.042219  0.0
+H  H2  1  0.51313934  0.13993602  0.97434673  1  0.120345  0.107433  0.000338  1.042453  0.0
+H  H3  1  0.13828349  0.51711596  0.97250948  1  0.118621  0.10433  0.000413  1.048475  0.0
+H  H4  1  0.86162949  0.48308846  0.02752439  1  0.118654  0.104519  0.000413  1.048035  0.0
+H  H5  1  0.41621035  0.23589235  0.31067236  1  0.092215  0.163137  0.000156  1.023878  0.0
+H  H6  1  0.58362565  0.76421383  0.68931031  1  0.092157  0.162965  0.000156  1.023933  0.0
+H  H7  1  0.22651906  0.33513267  0.48768458  1  0.09612  0.157005  -0.00093  1.013997  -0.001
+H  H8  1  0.77362833  0.66476269  0.51243187  1  0.095939  0.156809  -0.000928  1.01431  -0.001
+H  H9  1  0.13437230  0.50360605  0.31985329  1  0.085643  0.150204  9.9e-05  1.05627  0.0
+H  H10  1  0.86535853  0.49635821  0.68032941  1  0.085634  0.150224  0.0001  1.05632  0.0
+H  H11  1  0.24864976  0.78294909  0.35416546  1  0.093833  0.157699  5.7e-05  1.019286  0.0
+H  H12  1  0.75163311  0.21679948  0.64556424  1  0.09388  0.157425  5.7e-05  1.019813  0.0
+H  H13  1  0.28186013  0.92193791  0.51003068  1  0.088343  0.14967  -7.5e-05  1.055425  0.0
+H  H14  1  0.71873138  0.07737089  0.48982035  1  0.088117  0.149554  -7.6e-05  1.056204  0.0
+H  H15  1  0.47665494  0.85078405  0.33444106  1  0.092564  0.16041  -4.3e-05  1.020548  0.0
+H  H16  1  0.52350185  0.14912463  0.66525517  1  0.092483  0.160492  -4.4e-05  1.020775  0.0
+C  C17  1  0.49198994  0.69980061  0.01333761  1  0.046392  0.043338  0.009086  3.882211  0.005
+C  C18  1  0.50789375  0.30041434  0.98663617  1  0.046699  0.044035  0.009094  3.881702  0.005
+C  C19  1  0.29947938  0.50987739  0.98567084  1  0.045521  0.037043  0.009549  3.884957  0.005
+C  C20  1  0.70041313  0.49033935  0.01433715  1  0.045587  0.036967  0.009565  3.884245  0.005
+C  C21  1  0.23448239  0.32903943  0.36371272  1  -0.244259  -0.497619  -0.002841  3.803001  -0.003
+C  C22  1  0.76543668  0.67091698  0.63640999  1  -0.244139  -0.497308  -0.002839  3.802857  -0.003
+C  C23  1  0.29979465  0.90287874  0.38591881  1  -0.243696  -0.499318  0.000674  3.8035  0.0
+C  C24  1  0.70049767  0.09680710  0.61391901  1  -0.24368  -0.499179  0.000673  3.804508  0.0
+S  S25  1  0.09535891  0.17951737  0.31474361  1  0.278719  0.649355  -0.001981  4.002355  -0.003
+S  S26  1  0.90460578  0.82036750  0.68545998  1  0.278957  0.649371  -0.00197  4.002496  -0.003
+N  N27  1  0.28838011  0.71256254  0.99931114  1  -0.337597  -0.151073  0.027975  3.665804  0.022
+N  N28  1  0.71155392  0.28761204  0.00070510  1  -0.337529  -0.151185  0.027971  3.665568  0.022
+Cl  Cl29  1  0.15501691  0.10762400  0.79155291  1  -0.26756  -0.487316  -0.000143  1.282139  -0.001
+Cl  Cl30  1  0.84498011  0.89254783  0.20858153  1  -0.267427  -0.48723  -0.000175  1.282536  -0.001
+O  O31  1  0.13973076  0.15782709  0.14171550  1  -0.334122  -0.549444  -0.02119  2.318598  -0.034
+O  O32  1  0.85988897  0.84244675  0.85845766  1  -0.334239  -0.549358  -0.02118  2.318898  -0.034

qmof_database/relaxed_structures/qmof-9f43bb6.cif

@@ -0,0 +1,125 @@
+# generated using pymatgen
+data_MnH16C12S2(NO4)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.78060146
+_cell_length_b   6.91948478
+_cell_length_c   17.80841950
+_cell_angle_alpha   92.97251516
+_cell_angle_beta   90.19702857
+_cell_angle_gamma   120.10013912
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH16C12S2(NO4)2
+_chemical_formula_sum   'Mn2 H32 C24 S4 N4 O16'
+_cell_volume   827.87873086
+_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  0.50001020  0.50000400  0.00000282  1  1.241433  4.801446  1.637875  4.684  1.099897  4.72878  2.108057  4.551  1.148216  4.769247  2.047966  4.609  0.616509  1.062087  4.68844  2.15163  4.496
+Mn  Mn1  1  0.99999805  0.99999879  0.49999907  1  1.199827  4.805154  1.672995  4.685  1.053258  4.734121  2.144772  4.553  1.10333  4.773733  2.084655  4.61  0.599266  1.013417  4.69482  2.189427  4.499
+H  H2  1  0.21740587  0.58414310  0.05834118  1  0.432612  0.000171  0.863989  0.001  0.401222  0.001024  0.927619  0.001  0.412105  0.000677  0.911566  0.001  0.300097  0.393481  0.001352  0.939012  0.002
+H  H3  1  0.28959507  0.92503860  0.56003632  1  0.444074  0.000197  0.843597  0.001  0.414325  0.001022  0.90369  0.002  0.424766  0.000683  0.888397  0.002  0.304729  0.406876  0.001343  0.914568  0.002
+H  H4  1  0.78259605  0.41586185  0.94165597  1  0.432657  0.000171  0.863936  0.001  0.401222  0.001024  0.927626  0.001  0.412103  0.000677  0.911576  0.001  0.300089  0.393483  0.001353  0.939017  0.002
+H  H5  1  0.71039946  0.07495842  0.43996525  1  0.444117  0.000197  0.843535  0.001  0.414343  0.001022  0.903679  0.002  0.424783  0.000683  0.888387  0.002  0.304716  0.406889  0.001343  0.914558  0.002
+H  H6  1  0.08113257  0.33857943  0.01378473  1  0.437363  0.000535  0.838084  0.001  0.409038  0.001526  0.901516  0.002  0.419104  0.001088  0.886538  0.002  0.310326  0.401751  0.001948  0.912369  0.003
+H  H7  1  0.38321558  0.19031685  0.54969255  1  0.428363  0.000207  0.842155  0.001  0.400636  0.001118  0.913285  0.002  0.410075  0.00077  0.899289  0.001  0.311396  0.393857  0.001441  0.922937  0.002
+H  H8  1  0.91887138  0.66142719  0.98621244  1  0.437351  0.000535  0.838137  0.001  0.409031  0.001526  0.90152  0.002  0.419097  0.001088  0.886542  0.002  0.310358  0.401746  0.001948  0.912368  0.003
+H  H9  1  0.61677983  0.80968210  0.45031185  1  0.428397  0.000208  0.842129  0.001  0.400665  0.001118  0.91325  0.002  0.410104  0.00077  0.899252  0.001  0.311396  0.393884  0.001441  0.922917  0.002
+H  H10  1  0.07549893  0.33505815  0.40978101  1  0.317888  -0.000342  0.894479  0.0  0.30666  0.00034  0.949288  0.001  0.313194  0.000188  0.944171  0.001  0.302217  0.302004  0.000467  0.952814  0.001
+H  H11  1  0.40097281  0.14693703  0.90690515  1  0.325609  -4.1e-05  0.903351  0.0  0.31333  0.000777  0.95747  0.001  0.32023  0.00059  0.952075  0.001  0.302085  0.308425  0.000938  0.961239  0.001
+H  H12  1  0.92448960  0.66492842  0.59021595  1  0.31788  -0.000342  0.894507  0.0  0.306672  0.000339  0.949278  0.001  0.313204  0.000188  0.944164  0.001  0.302243  0.302017  0.000467  0.952803  0.001
+H  H13  1  0.59903846  0.85307155  0.09309542  1  0.325618  -3.9e-05  0.903357  0.0  0.313347  0.000778  0.957468  0.001  0.320251  0.00059  0.952063  0.001  0.302096  0.308439  0.000938  0.961238  0.001
+H  H14  1  0.28749925  0.34616767  0.43737299  1  0.326082  -4.7e-05  0.900934  0.0  0.310684  0.000774  0.964292  0.001  0.317236  0.000587  0.95922  0.001  0.300771  0.306017  0.000935  0.967827  0.001
+H  H15  1  0.18955937  0.13905733  0.93297341  1  0.324918  -0.000145  0.902317  0.0  0.30884  0.000644  0.966254  0.001  0.315206  0.000477  0.961624  0.001  0.301792  0.30437  0.000787  0.969346  0.001
+H  H16  1  0.71249488  0.65383423  0.56262694  1  0.32602  -4e-05  0.901081  0.0  0.310621  0.000773  0.964441  0.001  0.317174  0.000587  0.959371  0.001  0.300724  0.305955  0.000935  0.967977  0.001
+H  H17  1  0.81044963  0.86094618  0.06702655  1  0.324884  -0.000147  0.902299  0.0  0.308797  0.000645  0.966257  0.001  0.315164  0.000477  0.961628  0.001  0.301742  0.304324  0.000787  0.969346  0.002
+H  H18  1  0.03311674  0.18075630  0.15309944  1  0.096965  -6.3e-05  0.951329  0.0  0.108077  5.2e-05  1.009773  0.0  0.111529  -4.2e-05  1.007087  0.0  0.10376  0.105428  0.000151  1.011978  0.0
+H  H19  1  0.50405687  0.36872999  0.66424202  1  0.087405  1.8e-05  0.966599  0.0  0.100176  0.000106  1.022896  0.0  0.103185  2.5e-05  1.020848  0.0  0.102847  0.097842  0.000197  1.024659  0.0
+H  H20  1  0.96688483  0.81924212  0.84689933  1  0.096929  -6e-05  0.95137  0.0  0.108054  5.2e-05  1.009797  0.0  0.111507  -4.2e-05  1.007108  0.0  0.103754  0.105402  0.000151  1.012002  0.0
+H  H21  1  0.49593477  0.63126348  0.33575727  1  0.087402  2e-05  0.966622  0.0  0.100173  0.000106  1.022919  0.0  0.103183  2.5e-05  1.020871  0.0  0.10285  0.097837  0.000197  1.024683  0.0
+H  H22  1  0.96204609  0.25401764  0.28458673  1  0.107981  -0.000231  0.976657  0.0  0.116053  -6.9e-05  1.039847  0.0  0.119469  -7.8e-05  1.038323  0.0  0.10108  0.113569  -5.7e-05  1.041115  0.0
+H  H23  1  0.55010654  0.27413042  0.79250318  1  0.112253  -0.000278  0.971449  0.0  0.122448  -7.1e-05  1.03054  0.0  0.12574  -8.8e-05  1.029105  0.0  0.104601  0.120041  -5e-05  1.031768  0.0
+H  H24  1  0.03795041  0.74597236  0.71541139  1  0.107977  -0.000228  0.976666  0.0  0.116055  -6.9e-05  1.039848  0.0  0.119472  -7.8e-05  1.038324  0.0  0.101089  0.11357  -5.7e-05  1.041116  0.0
+H  H25  1  0.44989061  0.72586963  0.20749505  1  0.11225  -0.000281  0.971439  0.0  0.122418  -7.1e-05  1.030559  0.0  0.12571  -8.8e-05  1.029124  0.0  0.104596  0.120013  -5e-05  1.031785  0.0
+H  H26  1  0.39025426  0.09309307  0.36904933  1  0.116678  -0.000351  0.944573  0.0  0.125605  -9.9e-05  1.004121  0.0  0.129632  -0.000158  1.00161  0.0  0.107258  0.122612  -3.4e-05  1.006174  0.0
+H  H27  1  0.07073000  0.36548356  0.86851788  1  0.099221  -0.000292  0.968682  0.0  0.108097  1.5e-05  1.03071  0.0  0.111913  -5.3e-05  1.028171  0.0  0.101457  0.10511  9.4e-05  1.033019  0.0
+H  H28  1  0.60975008  0.90690868  0.63094948  1  0.116758  -0.000343  0.944596  0.0  0.125658  -9.9e-05  1.004161  0.0  0.129685  -0.000157  1.001649  0.0  0.107273  0.122666  -3.4e-05  1.006213  0.0
+H  H29  1  0.92927654  0.63452017  0.13148433  1  0.099245  -0.000291  0.968654  0.0  0.108096  1.4e-05  1.030707  0.0  0.111912  -5.3e-05  1.028171  0.0  0.101458  0.105116  9.4e-05  1.033009  0.0
+H  H30  1  0.45987413  0.01656734  0.23873093  1  0.095548  4.9e-05  0.962096  0.0  0.106097  -6e-06  1.022584  0.0  0.10899  -1.3e-05  1.020738  0.0  0.103583  0.103961  5e-06  1.024037  0.0
+H  H31  1  0.01930284  0.45333773  0.74068351  1  0.093479  4.9e-05  0.955433  0.0  0.106451  -1e-06  1.012952  0.0  0.10906  -1.8e-05  1.011401  0.0  0.104519  0.104472  2.1e-05  1.014273  0.0
+H  H32  1  0.54012912  0.98343771  0.76126736  1  0.095547  4.9e-05  0.962093  0.0  0.106116  -6e-06  1.02256  0.0  0.109009  -1.3e-05  1.020709  0.0  0.103611  0.103978  5e-06  1.024011  0.0
+H  H33  1  0.98069102  0.54665777  0.25931973  1  0.093475  5.4e-05  0.955443  0.0  0.106436  -1e-06  1.01299  0.0  0.109057  -1.7e-05  1.011418  0.0  0.104529  0.104458  2.1e-05  1.01431  0.0
+C  C34  1  0.25135170  0.09468058  0.18752512  1  -0.156105  0.006577  3.774849  0.006  -0.13073  0.006669  4.025408  0.006  -0.140404  0.005606  4.04973  0.005  -0.030569  -0.124661  0.008231  4.009129  0.007
+C  C35  1  0.25569435  0.41143152  0.69375101  1  -0.157811  0.007692  3.79803  0.007  -0.134819  0.007535  4.052778  0.006  -0.144392  0.006422  4.076961  0.006  -0.032493  -0.128751  0.009179  4.036604  0.008
+C  C36  1  0.74865753  0.90531775  0.81247309  1  -0.156119  0.006557  3.774963  0.006  -0.130846  0.006674  4.025653  0.006  -0.140471  0.005598  4.049953  0.005  -0.030617  -0.124784  0.00823  4.00939  0.007
+C  C37  1  0.74430381  0.58856213  0.30625052  1  -0.15769  0.007702  3.798076  0.007  -0.134654  0.007535  4.052738  0.006  -0.144216  0.006419  4.076894  0.006  -0.03247  -0.128586  0.00918  4.036563  0.008
+C  C38  1  0.11135860  0.16181724  0.20039433  1  -0.037602  -0.003974  3.780825  -0.003  -0.063339  -0.00107  4.031947  -0.001  -0.060633  -0.002059  4.052205  -0.001  -0.084334  -0.064881  -0.000189  4.018383  0.0
+C  C39  1  0.40531288  0.36179750  0.70844244  1  -0.048499  -0.004943  3.808608  -0.004  -0.074125  -0.001701  4.059914  -0.001  -0.071841  -0.002758  4.081294  -0.002  -0.087639  -0.075441  -0.000818  4.045575  -0.001
+C  C40  1  0.88864374  0.83818290  0.79960503  1  -0.037426  -0.003953  3.780857  -0.003  -0.063143  -0.001074  4.031976  -0.001  -0.060452  -0.002052  4.05221  -0.001  -0.08424  -0.064685  -0.000189  4.018412  0.0
+C  C41  1  0.59468049  0.63819120  0.29155961  1  -0.04864  -0.004963  3.808651  -0.004  -0.074276  -0.001701  4.059929  -0.001  -0.071998  -0.002757  4.081317  -0.002  -0.087687  -0.075589  -0.000818  4.04559  -0.001
+C  C42  1  0.07334582  0.20543797  0.27378170  1  -0.179884  0.005535  3.704326  0.005  -0.195483  0.004542  3.953806  0.004  -0.202938  0.004119  3.975044  0.004  -0.098398  -0.190579  0.005195  3.939616  0.004
+C  C43  1  0.43171079  0.30914476  0.78016527  1  -0.171899  0.006709  3.705746  0.006  -0.189957  0.005325  3.957688  0.004  -0.197006  0.004885  3.978553  0.004  -0.09777  -0.185399  0.006041  3.94387  0.005
+C  C44  1  0.92665285  0.79455689  0.72621479  1  -0.179872  0.005509  3.704246  0.005  -0.19548  0.004544  3.953728  0.004  -0.202934  0.004117  3.974965  0.004  -0.0984  -0.190575  0.005196  3.939536  0.004
+C  C45  1  0.56828117  0.69085227  0.21983630  1  -0.171829  0.006727  3.705651  0.006  -0.189854  0.005325  3.957594  0.004  -0.196902  0.004888  3.978463  0.004  -0.097749  -0.185293  0.006042  3.943772  0.005
+C  C46  1  0.17789276  0.18776895  0.33483529  1  0.308278  -0.004009  3.765369  -0.003  0.304407  -0.000121  4.013724  0.0  0.314449  -0.001671  4.034165  -0.001  0.097045  0.297299  0.00153  3.999801  0.002
+C  C47  1  0.30616813  0.30134749  0.83745776  1  0.310217  -0.004965  3.770609  -0.003  0.305003  -0.000298  4.018788  0.0  0.315147  -0.002022  4.039057  -0.001  0.09652  0.297824  0.001454  4.005073  0.001
+C  C48  1  0.82210771  0.81223277  0.66516295  1  0.308282  -0.003973  3.765417  -0.003  0.304416  -0.000122  4.013776  0.0  0.314458  -0.001669  4.034216  -0.001  0.097059  0.297305  0.001528  3.999856  0.002
+C  C49  1  0.69383097  0.69865114  0.16254326  1  0.31019  -0.004981  3.770624  -0.003  0.304956  -0.000297  4.018824  0.0  0.3151  -0.002024  4.0391  -0.001  0.096555  0.297777  0.001454  4.005105  0.001
+C  C50  1  0.31259351  0.11222932  0.32161118  1  -0.156961  0.005309  3.698141  0.005  -0.177015  0.004398  3.954201  0.004  -0.183259  0.003948  3.973744  0.004  -0.092565  -0.172964  0.005102  3.941346  0.004
+C  C51  1  0.16377365  0.36376990  0.82339360  1  -0.157618  0.006439  3.715315  0.006  -0.175298  0.005093  3.967877  0.004  -0.181511  0.004663  3.987742  0.004  -0.09454  -0.171246  0.005813  3.954886  0.005
+C  C52  1  0.68740515  0.88777407  0.67838708  1  -0.157038  0.005273  3.69825  0.005  -0.177066  0.004398  3.954291  0.004  -0.183307  0.003944  3.973831  0.004  -0.092571  -0.173017  0.0051  3.941435  0.004
+C  C53  1  0.83622767  0.63623370  0.17660691  1  -0.157617  0.006454  3.715267  0.006  -0.175248  0.005094  3.967795  0.004  -0.181464  0.004665  3.987668  0.004  -0.094494  -0.171195  0.005814  3.954798  0.005
+C  C54  1  0.35076133  0.06884616  0.24839261  1  -0.042979  -0.004136  3.764547  -0.003  -0.069505  -0.00162  4.016495  -0.001  -0.066976  -0.002427  4.036524  -0.002  -0.084904  -0.070911  -0.000985  4.002962  -0.001
+C  C55  1  0.13604056  0.41445990  0.75162589  1  -0.036352  -0.005272  3.758131  -0.004  -0.063171  -0.002263  4.009624  -0.002  -0.060471  -0.003185  4.029572  -0.002  -0.083183  -0.064794  -0.001542  3.996207  -0.001
+C  C56  1  0.64924039  0.93115550  0.75160507  1  -0.043035  -0.004113  3.764493  -0.003  -0.069551  -0.001624  4.016479  -0.001  -0.067037  -0.002421  4.03648  -0.002  -0.084954  -0.070955  -0.000986  4.002944  -0.001
+C  C57  1  0.86394939  0.58552693  0.24837389  1  -0.036364  -0.005304  3.758247  -0.004  -0.0632  -0.002263  4.009725  -0.002  -0.060518  -0.003185  4.029696  -0.002  -0.083221  -0.06483  -0.001543  3.996329  -0.001
+S  S58  1  0.29628350  0.02649502  0.09489246  1  1.330469  0.004357  5.571339  0.003  1.226044  0.007547  6.093736  0.005  1.275153  0.005754  6.069626  0.004  0.53007  1.19216  0.009313  6.109111  0.006
+S  S59  1  0.22065024  0.47511711  0.60215650  1  1.308078  0.004163  5.622814  0.003  1.204887  0.007449  6.145492  0.004  1.253619  0.00574  6.121981  0.004  0.52172  1.171218  0.009116  6.160371  0.005
+S  S60  1  0.70372125  0.97351338  0.90510585  1  1.330454  0.004354  5.571414  0.003  1.225985  0.007543  6.093883  0.005  1.27506  0.005755  6.069761  0.004  0.529988  1.192106  0.009309  6.109257  0.006
+S  S61  1  0.77934148  0.52487652  0.39784447  1  1.308126  0.004168  5.622911  0.003  1.204919  0.007446  6.145553  0.004  1.253646  0.005738  6.122048  0.004  0.521712  1.171241  0.009116  6.160435  0.005
+N  N62  1  0.15218147  0.25010415  0.40936963  1  -0.691559  0.027034  3.104152  0.014  -0.643377  0.02978  3.347084  0.012  -0.664764  0.027168  3.342612  0.01  -0.595733  -0.627166  0.032028  3.349537  0.013
+N  N63  1  0.32486278  0.23301729  0.90919523  1  -0.702178  0.027626  3.122745  0.013  -0.651293  0.029447  3.366267  0.009  -0.673385  0.026889  3.361887  0.008  -0.603916  -0.634698  0.031678  3.368653  0.011
+N  N64  1  0.84781402  0.74988931  0.59062966  1  -0.691554  0.027024  3.104334  0.014  -0.643388  0.029782  3.34728  0.012  -0.664774  0.027169  3.342811  0.01  -0.595738  -0.627177  0.03203  3.349733  0.013
+N  N65  1  0.67514499  0.76698633  0.09080585  1  -0.702219  0.027637  3.122795  0.013  -0.651301  0.029451  3.366289  0.009  -0.673398  0.026895  3.361909  0.008  -0.603941  -0.634716  0.031683  3.36871  0.011
+O  O66  1  0.46742177  0.23000938  0.06708794  1  -0.699261  0.029553  2.033488  0.016  -0.637953  0.037414  2.317981  0.021  -0.66351  0.03375  2.300597  0.018  -0.335499  -0.618868  0.040914  2.328971  0.024
+O  O67  1  0.02983322  0.28301207  0.57104543  1  -0.693278  0.029805  2.009187  0.018  -0.629147  0.037538  2.285265  0.022  -0.654875  0.033695  2.26849  0.019  -0.338572  -0.609877  0.041232  2.295872  0.025
+O  O68  1  0.53257711  0.77000596  0.93291269  1  -0.69933  0.029556  2.033652  0.016  -0.6379  0.037408  2.318024  0.021  -0.663466  0.033744  2.300683  0.018  -0.335467  -0.618811  0.040908  2.328998  0.024
+O  O69  1  0.97016441  0.71698620  0.42895165  1  -0.693305  0.029803  2.009205  0.018  -0.629187  0.037542  2.285291  0.022  -0.654918  0.033698  2.268522  0.019  -0.3386  -0.609903  0.041233  2.295884  0.025
+O  O70  1  0.11380637  0.94627579  0.04828505  1  -0.683233  -0.000252  1.985128  0.0  -0.625508  0.00026  2.23547  0.001  -0.646869  -0.000101  2.220419  0.001  -0.334659  -0.610797  0.000658  2.245704  0.002
+O  O71  1  0.39031172  0.49934420  0.55906912  1  -0.677207  -0.000154  2.012389  0.0  -0.619762  0.00051  2.264113  0.001  -0.640993  0.000195  2.249754  0.001  -0.331479  -0.604971  0.000828  2.273708  0.001
+O  O72  1  0.88619625  0.05371926  0.95171369  1  -0.68323  -0.000257  1.985067  0.0  -0.625543  0.000262  2.235488  0.001  -0.646897  -0.000103  2.220442  0.001  -0.33468  -0.610829  0.000657  2.245719  0.002
+O  O73  1  0.60967952  0.50065121  0.44093299  1  -0.677178  -0.00016  2.012502  0.0  -0.619724  0.000511  2.264227  0.001  -0.640956  0.000195  2.249873  0.001  -0.331398  -0.60493  0.000828  2.273824  0.001
+O  O74  1  0.34745010  0.84970561  0.10320770  1  -0.691294  0.002134  2.027077  0.003  -0.629125  0.003231  2.272723  0.004  -0.651301  0.002373  2.256987  0.003  -0.330432  -0.613424  0.00412  2.283025  0.005
+O  O75  1  0.20664629  0.67989519  0.61007317  1  -0.678048  0.002078  1.975977  0.003  -0.618715  0.003144  2.217622  0.004  -0.6404  0.002278  2.201812  0.003  -0.331894  -0.603378  0.004078  2.228041  0.005
+O  O76  1  0.65256730  0.15031097  0.89678902  1  -0.691395  0.002134  2.027103  0.003  -0.629143  0.003227  2.272695  0.004  -0.651313  0.002372  2.25697  0.003  -0.330433  -0.613456  0.004119  2.283006  0.005
+O  O77  1  0.79334947  0.32010172  0.38992728  1  -0.678133  0.002079  1.975946  0.003  -0.618771  0.003143  2.217589  0.004  -0.640448  0.002275  2.201776  0.003  -0.331907  -0.603425  0.004077  2.228013  0.005
+O  O78  1  0.20943500  0.44277648  0.03905228  1  -0.839681  0.029409  1.883314  0.017  -0.781494  0.039048  2.087126  0.022  -0.803363  0.035124  2.052728  0.02  -0.565162  -0.764988  0.04262  2.111144  0.025
+O  O79  1  0.28966539  0.03935871  0.52868986  1  -0.822556  0.030549  1.8814  0.018  -0.764798  0.039539  2.087341  0.023  -0.786627  0.035484  2.05369  0.021  -0.562006  -0.74823  0.043237  2.110439  0.026
+O  O80  1  0.79056549  0.55722529  0.96094653  1  -0.839694  0.029412  1.883373  0.017  -0.781474  0.039052  2.087248  0.022  -0.803343  0.035127  2.052851  0.02  -0.565176  -0.764968  0.042624  2.111264  0.025
+O  O81  1  0.71033647  0.96064320  0.47131063  1  -0.82263  0.030551  1.881358  0.018  -0.764855  0.039542  2.087281  0.023  -0.786697  0.035487  2.053655  0.021  -0.561996  -0.748279  0.04324  2.110406  0.026

qmof_database/relaxed_structures/qmof-9f49103.cif

@@ -0,0 +1,114 @@
+# generated using pymatgen
+data_CoH30C28(NO3)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.07882954
+_cell_length_b   9.23426141
+_cell_length_c   11.52838063
+_cell_angle_alpha   87.65893633
+_cell_angle_beta   89.24050250
+_cell_angle_gamma   66.19982755
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CoH30C28(NO3)4
+_chemical_formula_sum   'Co1 H30 C28 N4 O12'
+_cell_volume   688.91869045
+_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_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
+Co  Co0  1  0.99999834  0.50000120  0.00000030  1  0.733958  1.02483  2.741426  0.963  0.821062  1.021165  2.657712  0.964  0.618275  0.694792  1.028249  2.786965  0.959
+H  H1  1  0.57175804  0.43236353  0.71725928  1  0.377916  -3.1e-05  0.961166  0.0  0.391378  -2.7e-05  0.944055  0.0  0.305027  0.368524  -3.3e-05  0.971317  0.0
+H  H2  1  0.42824575  0.56762607  0.28274670  1  0.377898  -3.1e-05  0.961182  0.0  0.391362  -2.7e-05  0.944075  0.0  0.305016  0.368505  -3.3e-05  0.971339  0.0
+H  H3  1  0.39058029  0.39028393  0.03620837  1  0.397488  -3.5e-05  0.934295  0.0  0.408084  -9e-06  0.919385  0.0  0.300648  0.390321  2e-05  0.944444  0.0
+H  H4  1  0.60941573  0.60971516  0.96378868  1  0.397453  -3.5e-05  0.934345  0.0  0.40805  -9e-06  0.919434  0.0  0.300643  0.390286  2e-05  0.944494  0.0
+H  H5  1  0.26939626  0.55646276  0.08317742  1  0.378401  5.8e-05  0.95519  0.0  0.389375  0.000241  0.944192  0.0  0.297401  0.370724  -2.9e-05  0.962971  0.0
+H  H6  1  0.73060107  0.44353399  0.91682492  1  0.378424  5.8e-05  0.955209  0.0  0.389399  0.000241  0.944208  0.0  0.297365  0.370751  -2.9e-05  0.962977  0.0
+H  H7  1  0.31982547  0.08442944  0.74077315  1  0.271716  4e-06  1.012102  0.0  0.279053  9e-06  1.006551  0.0  0.302524  0.26692  -4e-06  1.015564  0.0
+H  H8  1  0.68017609  0.91557305  0.25922799  1  0.271732  4e-06  1.01206  0.0  0.279069  9e-06  1.00651  0.0  0.302546  0.266937  -4e-06  1.015522  0.0
+H  H9  1  0.65074543  0.52266249  0.55700835  1  0.111521  -1e-06  1.058252  0.0  0.11526  1e-06  1.055967  0.0  0.109717  0.108833  -3e-06  1.060039  0.0
+H  H10  1  0.34925656  0.47733065  0.44299578  1  0.111446  -1e-06  1.058362  0.0  0.115184  1e-06  1.056079  0.0  0.109686  0.108753  -3e-06  1.060144  0.0
+H  H11  1  0.12838353  0.99866274  0.23845914  1  0.122747  -3.9e-05  1.000363  0.0  0.125597  -4.3e-05  1.000089  0.0  0.111415  0.12058  -4.7e-05  1.000765  0.0
+H  H12  1  0.87160552  0.00133884  0.76153535  1  0.122745  -3.9e-05  1.000336  0.0  0.125595  -4.3e-05  1.000062  0.0  0.111398  0.120583  -4.7e-05  1.000721  0.0
+H  H13  1  0.98535428  0.29279525  0.19577174  1  0.106047  -0.0002  1.017389  0.0  0.10846  -9.4e-05  1.014282  0.0  0.12456  0.103759  -0.000301  1.020375  0.0
+H  H14  1  0.01463398  0.70720520  0.80422456  1  0.106123  -0.0002  1.017313  0.0  0.108539  -9.4e-05  1.014205  0.0  0.124579  0.103832  -0.000301  1.020303  0.0
+H  H15  1  0.22846025  0.23084086  0.86526005  1  0.09926  -0.00026  1.063768  0.0  0.101227  -0.000154  1.061326  0.0  0.12442  0.097418  -0.000359  1.065969  0.0
+H  H16  1  0.77154211  0.76916277  0.13473929  1  0.099275  -0.00026  1.063783  0.0  0.101243  -0.000154  1.06134  0.0  0.124414  0.097436  -0.00036  1.065986  0.0
+H  H17  1  0.30686979  0.81562425  0.07928273  1  0.125526  -6.7e-05  0.992563  0.0  0.129974  -2.1e-05  0.987623  0.0  0.115029  0.121467  -0.000172  0.997822  0.0
+H  H18  1  0.69312242  0.18437960  0.92071246  1  0.125503  -6.7e-05  0.99258  0.0  0.129953  -2.1e-05  0.987637  0.0  0.115018  0.121448  -0.000172  0.997835  0.0
+H  H19  1  0.53755555  0.75546342  0.67792565  1  0.08079  -1e-05  1.012634  0.0  0.081352  -6e-06  1.012315  0.0  0.104645  0.080244  -1.8e-05  1.012812  0.0
+H  H20  1  0.46244667  0.24453790  0.32207812  1  0.080751  -1e-05  1.012694  0.0  0.081312  -6e-06  1.012377  0.0  0.104637  0.080211  -1.8e-05  1.012872  0.0
+H  H21  1  0.50429460  0.93090478  0.59431539  1  0.073679  4e-06  0.988838  0.0  0.073767  3e-06  0.988676  0.0  0.102225  0.073209  4e-06  0.989483  0.0
+H  H22  1  0.49571560  0.06909751  0.40568731  1  0.07364  4e-06  0.988882  0.0  0.07373  3e-06  0.988715  0.0  0.102229  0.073166  4e-06  0.989536  0.0
+H  H23  1  0.18007102  0.79215543  0.63617854  1  0.089852  8e-06  1.001731  0.0  0.090204  9e-06  1.002669  0.0  0.089972  0.089524  8e-06  1.0008  0.0
+H  H24  1  0.81993087  0.20785168  0.36381545  1  0.089864  8e-06  1.001669  0.0  0.090217  9e-06  1.002604  0.0  0.089991  0.089535  8e-06  1.000739  0.0
+H  H25  1  0.32219770  0.77848135  0.50799974  1  0.088475  -1e-06  0.998011  0.0  0.087868  -1e-06  1.000057  0.0  0.088759  0.088471  -2e-06  0.997114  0.0
+H  H26  1  0.67781549  0.22152317  0.49199846  1  0.088515  -1e-06  0.997952  0.0  0.087908  -0.0  0.999998  0.0  0.088785  0.088509  -2e-06  0.997058  0.0
+H  H27  1  0.01739661  0.09305900  0.60385467  1  0.075778  2e-06  1.007048  0.0  0.076447  -1e-06  1.00762  0.0  0.083268  0.075119  3e-06  1.006947  0.0
+H  H28  1  0.98261606  0.90694900  0.39613645  1  0.075797  2e-06  1.006924  0.0  0.076472  -1e-06  1.00748  0.0  0.083265  0.075131  3e-06  1.006836  0.0
+H  H29  1  0.15827696  0.07229012  0.47412728  1  0.075682  -1e-06  0.992234  0.0  0.075979  -1e-06  0.993227  0.0  0.083981  0.075495  -1e-06  0.991118  0.0
+H  H30  1  0.84174409  0.92770949  0.52586489  1  0.075361  -1e-06  0.992345  0.0  0.075654  -1e-06  0.993342  0.0  0.083854  0.075196  -1e-06  0.991203  0.0
+C  C31  1  0.80494527  0.51102883  0.53230895  1  -0.124041  -3.2e-05  3.968661  0.0  -0.123874  -6.7e-05  3.986866  0.0  -0.078807  -0.123536  1.9e-05  3.955378  0.0
+C  C32  1  0.19505766  0.48895962  0.46769709  1  -0.123984  -3.1e-05  3.968695  0.0  -0.123819  -6.7e-05  3.986896  0.0  -0.078787  -0.123462  1.9e-05  3.955385  0.0
+C  C33  1  0.96280355  0.46049785  0.61513640  1  -0.049721  0.001653  3.971274  0.002  -0.05362  0.00132  3.98946  0.002  -0.007757  -0.046873  0.002087  3.958024  0.003
+C  C34  1  0.03719844  0.53949529  0.38486773  1  -0.049895  0.001653  3.971418  0.002  -0.053789  0.001321  3.989604  0.002  -0.007843  -0.047044  0.002088  3.958162  0.003
+C  C35  1  0.15998091  0.44838303  0.58147554  1  -0.045818  -4.6e-05  3.969305  0.0  -0.049225  -7e-05  3.987367  0.0  -0.004455  -0.043142  -5e-06  3.955568  0.0
+C  C36  1  0.84002026  0.55160897  0.41852952  1  -0.045965  -4.5e-05  3.969477  0.0  -0.049386  -7.1e-05  3.987559  0.0  -0.004487  -0.04329  -5e-06  3.955739  0.0
+C  C37  1  0.34273961  0.38256014  0.66150361  1  0.626844  0.000398  4.129648  0.0  0.661341  0.000185  4.117064  0.0  0.238929  0.602826  0.000693  4.138061  0.001
+C  C38  1  0.65726277  0.61742950  0.33850326  1  0.626996  0.000399  4.129574  0.0  0.661498  0.000186  4.116987  0.0  0.239019  0.60298  0.000693  4.137987  0.001
+C  C39  1  0.92196672  0.43625491  0.74142486  1  0.589597  -0.000158  4.186119  0.001  0.625038  -0.000388  4.176854  0.0  0.218719  0.566019  -2e-06  4.190695  0.001
+C  C40  1  0.07803353  0.56374178  0.25857915  1  0.58953  -0.000157  4.185971  0.001  0.62497  -0.000388  4.176706  0.0  0.218715  0.565958  -1e-06  4.190537  0.001
+C  C41  1  0.14954612  0.04545151  0.15339583  1  -0.121569  0.000471  3.977971  0.001  -0.129844  0.00057  3.996425  0.001  -0.079933  -0.116445  9.1e-05  3.967604  0.001
+C  C42  1  0.85044825  0.95454529  0.84660309  1  -0.121506  0.000471  3.978033  0.001  -0.12978  0.000571  3.996487  0.001  -0.079931  -0.116383  9.1e-05  3.967655  0.001
+C  C43  1  0.07242269  0.20834724  0.13163085  1  0.105356  -0.005708  3.865349  -0.004  0.117987  -0.003778  3.880339  -0.002  0.053547  0.095715  -0.008108  3.858697  -0.005
+C  C44  1  0.92756570  0.79165323  0.86836978  1  0.105215  -0.005709  3.865324  -0.004  0.11784  -0.003779  3.880314  -0.002  0.053516  0.095573  -0.008109  3.858672  -0.005
+C  C45  1  0.20390396  0.17298370  0.94444849  1  0.058044  -0.006685  3.886393  -0.004  0.071756  -0.00462  3.900774  -0.003  0.048766  0.048729  -0.00797  3.879556  -0.005
+C  C46  1  0.79609416  0.82702005  0.05555266  1  0.057932  -0.006686  3.886409  -0.004  0.071645  -0.004621  3.90079  -0.003  0.048728  0.048604  -0.007971  3.879587  -0.005
+C  C47  1  0.27357442  0.00867186  0.95752945  1  -0.088651  0.000291  4.023249  0.001  -0.102299  0.000405  4.048078  0.001  -0.012221  -0.079762  -2.2e-05  4.007581  0.001
+C  C48  1  0.72642362  0.99133187  0.04246910  1  -0.088459  0.00029  4.02306  0.001  -0.102105  0.000406  4.047889  0.001  -0.01216  -0.079566  -2.2e-05  4.007395  0.001
+C  C49  1  0.24989138  0.94354702  0.06556268  1  -0.042037  -0.005931  3.934904  -0.003  -0.032737  -0.003443  3.947457  -0.002  -0.061797  -0.05055  -0.009602  3.929912  -0.005
+C  C50  1  0.75010205  0.05645447  0.93443433  1  -0.04209  -0.005931  3.934978  -0.003  -0.032791  -0.003443  3.94753  -0.002  -0.061799  -0.050611  -0.009605  3.929991  -0.005
+C  C51  1  0.36422781  0.89990511  0.85934633  1  0.4857  -0.000154  4.159422  0.0  0.514097  -0.000124  4.162905  0.0  0.240732  0.467511  -0.000224  4.155495  0.0
+C  C52  1  0.63577015  0.10009860  0.14064962  1  0.485673  -0.000154  4.159391  0.0  0.514068  -0.000125  4.162878  0.0  0.24071  0.467487  -0.000224  4.155454  0.0
+C  C53  1  0.42457975  0.87292503  0.64922779  1  0.001224  -1.7e-05  3.913251  0.0  0.007301  -6e-06  3.924351  0.0  -0.061415  -0.00272  -2.5e-05  3.906012  0.0
+C  C54  1  0.57542459  0.12707737  0.35077069  1  0.001378  -1.7e-05  3.913254  0.0  0.007456  -5e-06  3.924357  0.0  -0.061381  -0.002576  -2.5e-05  3.906033  0.0
+C  C55  1  0.25098100  0.85603574  0.58054987  1  -0.174903  5e-06  3.945134  0.0  -0.176507  6e-06  3.96008  0.0  -0.167497  -0.173631  2e-06  3.934998  0.0
+C  C56  1  0.74902351  0.14396898  0.41944504  1  -0.175024  6e-06  3.945051  0.0  -0.176633  5e-06  3.96  0.0  -0.167493  -0.173742  2e-06  3.934909  0.0
+C  C57  1  0.08595230  0.01178371  0.53267549  1  -0.14361  -0.0  3.961241  0.0  -0.144525  -2e-06  3.976251  0.0  -0.168872  -0.142969  -2e-06  3.951115  0.0
+C  C58  1  0.91406013  0.98822196  0.46731660  1  -0.14317  -1e-06  3.961055  0.0  -0.144069  -2e-06  3.976057  0.0  -0.168809  -0.142541  -2e-06  3.950918  0.0
+N  N59  1  0.35133930  0.96642895  0.75191278  1  -0.368359  5.9e-05  3.574887  0.0  -0.392366  6.2e-05  3.587373  0.0  -0.420776  -0.352536  7e-06  3.565832  0.0
+N  N60  1  0.64865993  0.03357242  0.24808671  1  -0.368364  5.9e-05  3.574721  0.0  -0.392367  6.2e-05  3.587198  0.0  -0.42078  -0.35254  7e-06  3.565663  0.0
+N  N61  1  0.10276748  0.27225786  0.02879444  1  -0.195946  -0.010507  3.61498  -0.007  -0.227675  -0.008634  3.634202  -0.005  -0.334706  -0.179893  -0.012053  3.605836  -0.008
+N  N62  1  0.89722380  0.72774255  0.97120700  1  -0.195926  -0.010506  3.61501  -0.007  -0.227654  -0.008632  3.634237  -0.005  -0.334677  -0.179867  -0.012053  3.605865  -0.008
+O  O63  1  0.78163011  0.38814371  0.77259286  1  -0.570205  -0.000573  2.22487  0.0  -0.594254  -0.000618  2.212045  0.0  -0.311111  -0.552843  -0.000552  2.232201  0.0
+O  O64  1  0.21836985  0.61185651  0.22741187  1  -0.570109  -0.000574  2.22477  0.0  -0.594158  -0.000618  2.211949  0.0  -0.311096  -0.552752  -0.000551  2.232109  0.0
+O  O65  1  0.03492720  0.46822134  0.81105647  1  -0.547702  0.02023  2.392155  0.034  -0.579145  0.017139  2.381126  0.029  -0.283283  -0.525749  0.023916  2.397556  0.04
+O  O66  1  0.96506583  0.53178138  0.18894657  1  -0.547689  0.020229  2.392085  0.034  -0.579131  0.017138  2.381057  0.029  -0.283307  -0.52574  0.023916  2.397487  0.04
+O  O67  1  0.41240751  0.24452138  0.70140023  1  -0.524585  0.000216  2.16767  0.0  -0.544856  0.000127  2.158366  0.0  -0.292158  -0.509957  0.000356  2.173475  0.001
+O  O68  1  0.58758776  0.75547430  0.29860914  1  -0.524643  0.000216  2.167582  0.0  -0.544917  0.000126  2.158278  0.0  -0.292196  -0.510013  0.000357  2.173388  0.001
+O  O69  1  0.43063780  0.48266008  0.67447064  1  -0.487045  5.3e-05  2.353014  0.0  -0.509606  0.0  2.335838  0.0  -0.316512  -0.471161  0.000119  2.362697  0.0
+O  O70  1  0.56936480  0.51733189  0.32553439  1  -0.487051  5.2e-05  2.353007  0.0  -0.509612  1e-06  2.335836  0.0  -0.31653  -0.471165  0.000119  2.362694  0.0
+O  O71  1  0.43778647  0.75301388  0.87746919  1  -0.517316  -3.3e-05  2.213263  0.0  -0.538041  2.5e-05  2.206668  0.0  -0.297172  -0.503531  -0.000206  2.21733  0.0
+O  O72  1  0.56221152  0.24698984  0.12252763  1  -0.517336  -3.3e-05  2.213328  0.0  -0.538062  2.5e-05  2.206738  0.0  -0.297167  -0.503556  -0.000206  2.217392  0.0
+O  O73  1  0.28208440  0.49574033  0.01149463  1  -0.707074  -0.005374  2.209855  -0.004  -0.743468  -0.008578  2.182761  -0.005  -0.554902  -0.683472  -0.001709  2.227143  -0.001
+O  O74  1  0.71791146  0.50426231  0.98850749  1  -0.707058  -0.005375  2.209916  -0.004  -0.743455  -0.008579  2.182821  -0.005  -0.554856  -0.683462  -0.001709  2.227203  -0.001

qmof_database/relaxed_structures/qmof-9fb39d7.cif

@@ -0,0 +1,158 @@
+# generated using pymatgen
+data_ZnH19C24N6O5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.59479573
+_cell_length_b   12.09916307
+_cell_length_c   12.14800000
+_cell_angle_alpha   64.26594533
+_cell_angle_beta   75.91876760
+_cell_angle_gamma   77.60854191
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH19C24N6O5
+_chemical_formula_sum   'Zn2 H38 C48 N12 O10'
+_cell_volume   1222.58968107
+_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
+Zn  Zn0  1  0.44595209  0.30709651  0.80267836  1  0  1.014309  0  1.903331  0  0  0.826762  0  2.387584  0  0  0.872612  0  2.331733  0  1.265218  0  0.699728  0.792985  0  2.427454  0
+Zn  Zn1  1  0.55404833  0.69290328  0.19732173  1  0  1.014308  0  1.903345  0  0  0.826746  0  2.38758  0  0  0.8726  0  2.331739  0  1.265218  0  0.69972  0.792974  0  2.427456  0
+H  H2  1  0.00992175  0.30062995  0.77420416  1  0  0.109086  0  0.953418  0  0  0.115523  0  1.020393  0  0  0.120096  0  1.016353  0  0.124248  0  0.101895  0.112142  0  1.023325  0
+H  H3  1  0.99007854  0.69937076  0.22579556  1  0  0.109093  0  0.953481  0  0  0.115542  0  1.020443  0  0  0.120115  0  1.016404  0  0.124248  0  0.101886  0.11216  0  1.023377  0
+H  H4  1  0.76510555  0.01574889  0.82941321  1  0  0.121777  0  0.941906  0  0  0.129726  0  1.008183  0  0  0.133746  0  1.005207  0  0.105226  0  0.108571  0.126787  0  1.010359  0
+H  H5  1  0.23489595  0.98425089  0.17058585  1  0  0.121727  0  0.941937  0  0  0.129691  0  1.0082  0  0  0.133712  0  1.005224  0  0.105248  0  0.10855  0.126752  0  1.010376  0
+H  H6  1  0.20844460  0.92383343  0.89228113  1  0  0.106295  0  0.976112  0  0  0.111269  0  1.050199  0  0  0.115105  0  1.047607  0  0.091376  0  0.103197  0.108355  0  1.052342  0
+H  H7  1  0.79155582  0.07616636  0.10771896  1  0  0.106261  0  0.97614  0  0  0.111248  0  1.050207  0  0  0.115086  0  1.047612  0  0.091383  0  0.103192  0.108334  0  1.052349  0
+H  H8  1  0.12365018  0.74456087  0.00462736  1  0  0.070218  0  0.944515  0  0  0.082164  0  1.012254  0  0  0.0822  0  1.012383  0  0.063905  0  0.104763  0.082071  0  1.012153  0
+H  H9  1  0.87634916  0.25543891  0.99537295  1  0  0.07022  0  0.94452  0  0  0.082169  0  1.012251  0  0  0.082205  0  1.012379  0  0.063904  0  0.104762  0.082076  0  1.012149  0
+H  H10  1  0.17885372  0.75913630  0.84808332  1  0  0.051509  0  0.917655  0  0  0.064421  0  0.984711  0  0  0.065042  0  0.983673  0  0.046807  0  0.095896  0.063869  0  0.985555  0
+H  H11  1  0.82114670  0.24086349  0.15191595  1  0  0.051521  0  0.917654  0  0  0.064428  0  0.984713  0  0  0.06505  0  0.983674  0  0.046814  0  0.095895  0.063877  0  0.985556  0
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+C  C85  1  0.71616118  0.44136760  0.32411552  1  0  0.170526  0  3.628075  0  0  0.094926  0  3.882194  0  0  0.109388  0  3.893743  0  0.982743  0  0.168825  0.085883  0  3.873924  0
+C  C86  1  0.51124407  0.57123611  0.62506597  1  0  0.203063  0  3.705353  0  0  0.145916  0  3.999027  0  0  0.157519  0  4.010626  0  1.012607  0  0.153264  0.138367  0  3.990885  0
+C  C87  1  0.48875527  0.42876368  0.37493434  1  0  0.203132  0  3.705314  0  0  0.14599  0  3.998977  0  0  0.157596  0  4.010573  0  1.012591  0  0.153288  0.138442  0  3.990834  0
+N  N88  1  0.44063157  0.27956669  0.98007835  1  0  -0.405137  0  3.268524  0  0  -0.325735  0  3.57621  0  0  -0.347553  0  3.582188  0  -1.236617  0  -0.347424  -0.310616  0  3.56953  0
+N  N89  1  0.55936778  0.72043309  0.01992195  1  0  -0.405166  0  3.268548  0  0  -0.325717  0  3.576199  0  0  -0.34754  0  3.582181  0  -1.236605  0  -0.347415  -0.310602  0  3.569525  0
+N  N90  1  0.46179819  0.32367303  0.13648526  1  0  -0.286075  0  2.830552  0  0  -0.28635  0  3.093188  0  0  -0.285138  0  3.111849  0  -0.688392  0  -0.229239  -0.280837  0  3.083818  0
+N  N91  1  0.53820102  0.67632768  0.86351467  1  0  -0.28604  0  2.830489  0  0  -0.286321  0  3.093127  0  0  -0.285102  0  3.111791  0  -0.688382  0  -0.229233  -0.280809  0  3.083756  0
+N  N92  1  0.48265048  0.19889418  0.16906714  1  0  0.049475  0  3.542636  0  0  0.167067  0  3.734569  0  0  0.128077  0  3.793312  0  -0.81397  0  -0.129334  0.173875  0  3.719305  0
+N  N93  1  0.51734886  0.80110561  0.83093316  1  0  0.049438  0  3.54262  0  0  0.167044  0  3.73455  0  0  0.128037  0  3.793307  0  -0.813986  0  -0.129347  0.173859  0  3.719274  0
+N  N94  1  0.30697147  0.67140170  0.58776867  1  0  0.047014  0  3.538473  0  0  0.165735  0  3.729941  0  0  0.154541  0  3.754587  0  -0.794927  0  -0.124419  0.171537  0  3.715844  0
+N  N95  1  0.69302909  0.32859716  0.41223262  1  0  0.047002  0  3.538441  0  0  0.165747  0  3.729906  0  0  0.154558  0  3.754547  0  -0.79492  0  -0.124402  0.171551  0  3.715807  0
+N  N96  1  0.45162857  0.68085696  0.55353522  1  0  -0.258401  0  2.854486  0  0  -0.257044  0  3.124062  0  0  -0.265199  0  3.137729  0  -0.685381  0  -0.211496  -0.251482  0  3.115156  0
+N  N97  1  0.54837185  0.31914283  0.44646405  1  0  -0.258456  0  2.854508  0  0  -0.25711  0  3.124084  0  0  -0.265268  0  3.137747  0  -0.685374  0  -0.211526  -0.251548  0  3.115177  0
+N  N98  1  0.41185234  0.49284950  0.70170446  1  0  -0.399676  0  3.260498  0  0  -0.321946  0  3.570201  0  0  -0.342792  0  3.578173  0  -1.250724  0  -0.346004  -0.307723  0  3.564244  0
+N  N99  1  0.58814808  0.50715028  0.29829564  1  0  -0.399691  0  3.260504  0  0  -0.321958  0  3.570218  0  0  -0.342807  0  3.578192  0  -1.250729  0  -0.346001  -0.307737  0  3.564264  0
+O  O100  1  0.26766820  0.27225401  0.77890614  1  0  -0.658433  0  2.033703  0  0  -0.586229  0  2.298565  0  0  -0.61484  0  2.282746  0  -1.174958  0  -0.345505  -0.565962  0  2.308673  0
+O  O101  1  0.73232980  0.72774762  0.22109444  1  0  -0.65846  0  2.033697  0  0  -0.58624  0  2.298569  0  0  -0.614853  0  2.282754  0  -1.17492  0  -0.345517  -0.565975  0  2.30868  0
+O  O102  1  0.35995411  0.07501600  0.88104207  1  0  -0.624812  0  1.913359  0  0  -0.577966  0  2.138049  0  0  -0.600967  0  2.128175  0  -1.191609  0  -0.32522  -0.560628  0  2.143583  0
+O  O103  1  0.64004604  0.92498563  0.11895893  1  0  -0.62485  0  1.913269  0  0  -0.577999  0  2.137977  0  0  -0.601001  0  2.1281  0  -1.191614  0  -0.325258  -0.560657  0  2.143505  0
+O  O104  1  0.73610911  0.36012361  0.79031244  1  0  -0.618782  0  1.892373  0  0  -0.576673  0  2.106344  0  0  -0.598429  0  2.097602  0  -1.171364  0  -0.332774  -0.561337  0  2.111707  0
+O  O105  1  0.26389131  0.63987617  0.20968847  1  0  -0.618783  0  1.89239  0  0  -0.576673  0  2.106366  0  0  -0.598426  0  2.097628  0  -1.171393  0  -0.332767  -0.561337  0  2.111729  0
+O  O106  1  0.63654638  0.23000358  0.75114216  1  0  -0.658172  0  2.059348  0  0  -0.585036  0  2.337002  0  0  -0.612695  0  2.320191  0  -1.174019  0  -0.34041  -0.565681  0  2.348549  0
+O  O107  1  0.36345390  0.76999712  0.24885756  1  0  -0.658187  0  2.059348  0  0  -0.58505  0  2.337008  0  0  -0.612711  0  2.320202  0  -1.174039  0  -0.340423  -0.565697  0  2.348558  0
+O  O108  1  0.96749486  0.83605722  0.88930656  1  0  -0.288605  0  2.310159  0  0  -0.217892  0  2.543873  0  0  -0.235791  0  2.546774  0  -1.071527  0  -0.181575  -0.205269  0  2.541406  0
+O  O109  1  0.03250543  0.16394349  0.11069234  1  0  -0.288636  0  2.310171  0  0  -0.217926  0  2.543893  0  0  -0.235824  0  2.546796  0  -1.071363  0  -0.181586  -0.205302  0  2.541426  0

qmof_database/relaxed_structures/qmof-a6ce113.cif

@@ -0,0 +1,168 @@
+# generated using pymatgen
+data_AgH9C14(N2O)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.41119316
+_cell_length_b   10.67888444
+_cell_length_c   18.63549468
+_cell_angle_alpha   89.99983228
+_cell_angle_beta   92.45505487
+_cell_angle_gamma   90.00037377
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgH9C14(N2O)2
+_chemical_formula_sum   'Ag4 H36 C56 N16 O8'
+_cell_volume   1274.69671186
+_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
+Ag  Ag0  1  0.27138258  0.71577370  0.60617002  1  0  0.530788  0  1.393162  0  0  0.378231  0  1.825434  0  0  0.410473  0  1.782319  0  0.581588  0  0.450691  0.356202  0  1.855312  0
+Ag  Ag1  1  0.22862101  0.21572832  0.89383163  1  0  0.530883  0  1.393226  0  0  0.378274  0  1.825604  0  0  0.410516  0  1.782478  0  0.581671  0  0.450706  0.356246  0  1.855487  0
+Ag  Ag2  1  0.72860744  0.28426443  0.39382661  1  0  0.530895  0  1.393265  0  0  0.378371  0  1.825604  0  0  0.410606  0  1.782483  0  0.581817  0  0.450765  0.35635  0  1.855483  0
+Ag  Ag3  1  0.77138427  0.78423489  0.10616915  1  0  0.530798  0  1.393267  0  0  0.378263  0  1.825528  0  0  0.410504  0  1.78241  0  0.581552  0  0.450701  0.356235  0  1.855408  0
+H  H4  1  0.84608364  0.88730826  0.81627468  1  0  0.094427  0  0.968812  0  0  0.106192  0  1.026963  0  0  0.109083  0  1.025092  0  0.069984  0  0.102375  0.104144  0  1.028258  0
+H  H5  1  0.65396757  0.38731855  0.68373082  1  0  0.094601  0  0.968788  0  0  0.106231  0  1.027095  0  0  0.10912  0  1.025225  0  0.070138  0  0.102477  0.104182  0  1.028392  0
+H  H6  1  0.15397470  0.11267837  0.18372746  1  0  0.094566  0  0.968753  0  0  0.106221  0  1.027044  0  0  0.109112  0  1.025174  0  0.070105  0  0.102466  0.104176  0  1.028334  0
+H  H7  1  0.34606268  0.61271115  0.31627060  1  0  0.094495  0  0.968798  0  0  0.106201  0  1.027018  0  0  0.109088  0  1.02515  0  0.069872  0  0.102393  0.104153  0  1.028312  0
+H  H8  1  0.15444234  0.87382133  0.73693054  1  0  0.109806  0  0.976299  0  0  0.114117  0  1.049826  0  0  0.118139  0  1.04667  0  0.119441  0  0.104895  0.111262  0  1.05215  0
+H  H9  1  0.34561434  0.37379049  0.76307569  1  0  0.109841  0  0.976239  0  0  0.114083  0  1.049862  0  0  0.118096  0  1.046731  0  0.119464  0  0.104925  0.111234  0  1.052168  0
+H  H10  1  0.84562224  0.12620463  0.26307176  1  0  0.109869  0  0.976341  0  0  0.114044  0  1.050012  0  0  0.118056  0  1.046881  0  0.119368  0  0.104937  0.111198  0  1.052317  0
+H  H11  1  0.65441445  0.62619333  0.23692462  1  0  0.109747  0  0.976548  0  0  0.114027  0  1.05013  0  0  0.118049  0  1.046976  0  0.119156  0  0.104927  0.111173  0  1.052451  0
+H  H12  1  0.08304850  0.26828736  0.68992732  1  0  0.115311  0  0.952915  0  0  0.126406  0  1.012189  0  0  0.129181  0  1.011536  0  0.106972  0  0.108038  0.124453  0  1.012691  0
+H  H13  1  0.41691420  0.76826683  0.81007222  1  0  0.115272  0  0.95319  0  0  0.126376  0  1.012426  0  0  0.129147  0  1.01177  0  0.107097  0  0.108054  0.124428  0  1.012933  0
+H  H14  1  0.91689959  0.73172736  0.31006610  1  0  0.115219  0  0.953212  0  0  0.126413  0  1.012346  0  0  0.129187  0  1.011688  0  0.106941  0  0.10805  0.124458  0  1.012851  0
+H  H15  1  0.58303271  0.23171886  0.18993405  1  0  0.11536  0  0.95291  0  0  0.126472  0  1.012163  0  0  0.129243  0  1.01151  0  0.107656  0  0.108058  0.124524  0  1.01267  0
+H  H16  1  0.78505695  0.27709590  0.76928414  1  0  0.10136  0  0.971095  0  0  0.110306  0  1.033985  0  0  0.112809  0  1.033204  0  0.100525  0  0.101849  0.108537  0  1.034542  0
+H  H17  1  0.71489701  0.77711182  0.73071512  1  0  0.101411  0  0.970793  0  0  0.110302  0  1.033781  0  0  0.112805  0  1.033004  0  0.10055  0  0.101822  0.108532  0  1.034338  0
+H  H18  1  0.21487885  0.72288323  0.23070681  1  0  0.101441  0  0.970861  0  0  0.110394  0  1.033762  0  0  0.112899  0  1.032981  0  0.100543  0  0.101851  0.108624  0  1.03432  0
+H  H19  1  0.28504492  0.22291788  0.26929425  1  0  0.101322  0  0.971232  0  0  0.110266  0  1.034116  0  0  0.112775  0  1.033328  0  0.100375  0  0.101846  0.108439  0  1.034739  0
+H  H20  1  0.71741873  0.14938136  0.57718404  1  0  0.13585  0  0.964803  0  0  0.139427  0  1.034404  0  0  0.14353  0  1.032134  0  0.149247  0  0.109483  0.13643  0  1.03628  0
+H  H21  1  0.78255386  0.64933712  0.92280335  1  0  0.136083  0  0.964659  0  0  0.139643  0  1.034271  0  0  0.143751  0  1.031992  0  0.150017  0  0.109527  0.136642  0  1.036155  0
+H  H22  1  0.28256462  0.85065115  0.42280008  1  0  0.135826  0  0.964972  0  0  0.139482  0  1.034467  0  0  0.143592  0  1.032181  0  0.149975  0  0.109418  0.136478  0  1.036356  0
+H  H23  1  0.21740193  0.35062796  0.07719134  1  0  0.135885  0  0.964935  0  0  0.139484  0  1.034484  0  0  0.143588  0  1.032212  0  0.14949  0  0.109528  0.136488  0  1.036358  0
+H  H24  1  0.41510521  0.25116776  0.65989221  1  0  0.11124  0  0.964123  0  0  0.125636  0  1.022603  0  0  0.127495  0  1.021508  0  0.153549  0  0.12873  0.124264  0  1.023359  0
+H  H25  1  0.08486766  0.75113192  0.84009470  1  0  0.111431  0  0.963625  0  0  0.125657  0  1.022323  0  0  0.127515  0  1.021239  0  0.154055  0  0.128693  0.124294  0  1.023087  0
+H  H26  1  0.58487029  0.74886475  0.34009224  1  0  0.111315  0  0.964021  0  0  0.125606  0  1.022634  0  0  0.127458  0  1.021558  0  0.15382  0  0.128694  0.124252  0  1.023383  0
+H  H27  1  0.91508828  0.24884628  0.15989838  1  0  0.111263  0  0.964111  0  0  0.125656  0  1.022577  0  0  0.127514  0  1.021485  0  0.153482  0  0.128754  0.12428  0  1.023363  0
+H  H28  1  0.58748334  0.58077604  0.50992691  1  0  0.077494  0  0.945403  0  0  0.090255  0  1.005135  0  0  0.092818  0  1.00241  0  0.109324  0  0.119542  0.088345  0  1.007344  0
+H  H29  1  0.91254577  0.08073242  0.99007588  1  0  0.077533  0  0.945486  0  0  0.090339  0  1.00515  0  0  0.092891  0  1.002422  0  0.108731  0  0.119683  0.088429  0  1.007359  0
+H  H30  1  0.41254866  0.41925085  0.49007241  1  0  0.077476  0  0.945454  0  0  0.09028  0  1.005135  0  0  0.092844  0  1.002388  0  0.108904  0  0.119573  0.08836  0  1.007364  0
+H  H31  1  0.08751213  0.91923735  0.00993108  1  0  0.077555  0  0.945433  0  0  0.090323  0  1.005142  0  0  0.092865  0  1.00244  0  0.109358  0  0.119604  0.088411  0  1.007352  0
+H  H32  1  0.92327543  0.63036581  0.45182383  1  0  0.113086  0  0.966333  0  0  0.119044  0  1.030618  0  0  0.123257  0  1.026665  0  0.187837  0  0.118493  0.115988  0  1.033544  0
+H  H33  1  0.57676919  0.13032047  0.04818940  1  0  0.113314  0  0.965964  0  0  0.119073  0  1.03053  0  0  0.123286  0  1.026583  0  0.187303  0  0.118586  0.116002  0  1.033451  0
+H  H34  1  0.07675340  0.36966483  0.54817595  1  0  0.113142  0  0.966127  0  0  0.119033  0  1.030514  0  0  0.123244  0  1.026564  0  0.187598  0  0.118563  0.115966  0  1.033437  0
+H  H35  1  0.42329577  0.86963619  0.95182580  1  0  0.113107  0  0.966151  0  0  0.119009  0  1.030517  0  0  0.123221  0  1.026567  0  0.188142  0  0.118489  0.115949  0  1.033444  0
+H  H36  1  0.91710007  0.98478059  0.54547816  1  0  0.087316  0  0.962635  0  0  0.092941  0  1.032046  0  0  0.095642  0  1.030368  0  0.104068  0  0.117586  0.091011  0  1.033367  0
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+N  N109  1  0.55921858  0.31167672  0.00476378  1  0  -0.27207  0  3.096651  0  0  -0.2354  0  3.379296  0  0  -0.240825  0  3.388925  0  -1.189567  0  -0.305291  -0.231588  0  3.373185  0
+N  N110  1  0.05921449  0.18831185  0.50475009  1  0  -0.272096  0  3.096785  0  0  -0.23545  0  3.379494  0  0  -0.240865  0  3.389105  0  -1.192329  0  -0.305264  -0.231638  0  3.373386  0
+N  N111  1  0.44080313  0.68827432  0.99524548  1  0  -0.272405  0  3.096637  0  0  -0.235814  0  3.37929  0  0  -0.241232  0  3.388906  0  -1.191271  0  -0.305505  -0.231999  0  3.373182  0
+O  O112  1  0.54398616  0.98565344  0.87034548  1  0  -0.641117  0  1.921492  0  0  -0.592953  0  2.144439  0  0  -0.617684  0  2.135954  0  -1.184229  0  -0.340776  -0.575305  0  2.149416  0
+O  O113  1  0.95603939  0.48568212  0.62965615  1  0  -0.641328  0  1.921496  0  0  -0.593126  0  2.144451  0  0  -0.617844  0  2.135935  0  -1.184272  0  -0.340783  -0.575471  0  2.149421  0
+O  O114  1  0.45605627  0.01431633  0.12965948  1  0  -0.641268  0  1.921626  0  0  -0.593027  0  2.144583  0  0  -0.617757  0  2.136078  0  -1.184226  0  -0.340736  -0.575371  0  2.149553  0
+O  O115  1  0.04395160  0.51436256  0.37034695  1  0  -0.641102  0  1.920606  0  0  -0.592951  0  2.143526  0  0  -0.617685  0  2.13504  0  -1.184365  0  -0.340717  -0.575298  0  2.148498  0
+O  O116  1  0.50348966  0.18964725  0.83797492  1  0  -0.628973  0  2.122847  0  0  -0.542353  0  2.398327  0  0  -0.57662  0  2.391903  0  -1.130008  0  -0.350103  -0.518104  0  2.401823  0
+O  O117  1  0.99648775  0.68967891  0.66202065  1  0  -0.628899  0  2.123192  0  0  -0.542311  0  2.398706  0  0  -0.576576  0  2.392283  0  -1.130402  0  -0.350161  -0.518062  0  2.402203  0
+O  O118  1  0.49647905  0.81031409  0.16201527  1  0  -0.628835  0  2.123394  0  0  -0.542268  0  2.398917  0  0  -0.576533  0  2.392494  0  -1.130426  0  -0.35014  -0.518016  0  2.402411  0
+O  O119  1  0.00348330  0.31036390  0.33797819  1  0  -0.628905  0  2.123044  0  0  -0.542306  0  2.398526  0  0  -0.576561  0  2.392094  0  -1.129891  0  -0.3501  -0.518061  0  2.402014  0

qmof_database/relaxed_structures/qmof-a6e18ae.cif

@@ -0,0 +1,243 @@
+# generated using pymatgen
+data_ZnH10C16(NO)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   14.41496678
+_cell_length_b   14.43983493
+_cell_length_c   14.44290599
+_cell_angle_alpha   107.50115644
+_cell_angle_beta   107.40237685
+_cell_angle_gamma   107.41667075
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH10C16(NO)4
+_chemical_formula_sum   'Zn6 H60 C96 N24 O24'
+_cell_volume   2472.99211965
+_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
+Zn  Zn0  1  0.28052534  0.74972628  0.00252751  1  1.189062  0  0.713197  0.671681  0  2.441084  0
+Zn  Zn1  1  0.00271014  0.28064241  0.74953969  1  1.191119  0  0.713347  0.671118  0  2.44271  0
+Zn  Zn2  1  0.74990224  0.00286622  0.28052983  1  1.189618  0  0.71324  0.671896  0  2.440365  0
+Zn  Zn3  1  0.71949875  0.25020758  0.99733164  1  1.19017  0  0.713327  0.671603  0  2.441534  0
+Zn  Zn4  1  0.99717863  0.71917722  0.25021315  1  1.189797  0  0.713219  0.671482  0  2.442449  0
+Zn  Zn5  1  0.25008894  0.99705445  0.71935574  1  1.189716  0  0.713192  0.671685  0  2.441141  0
+H  H6  1  0.12883013  0.51435379  0.94115011  1  0.132374  0  0.125116  0.079761  0  1.037948  0
+H  H7  1  0.94136666  0.12871330  0.51433141  1  0.131043  0  0.125271  0.08032  0  1.038252  0
+H  H8  1  0.51436296  0.94124463  0.12863524  1  0.13082  0  0.125085  0.079936  0  1.037619  0
+H  H9  1  0.87101153  0.48554105  0.05867211  1  0.13176  0  0.125138  0.080059  0  1.038328  0
+H  H10  1  0.05841239  0.87109132  0.48560998  1  0.131075  0  0.125056  0.080013  0  1.037571  0
+H  H11  1  0.48559455  0.05869227  0.87126523  1  0.131317  0  0.125145  0.080189  0  1.03764  0
+H  H12  1  0.35216689  0.71062250  0.79398533  1  0.128149  0  0.100198  0.108126  0  1.034651  0
+H  H13  1  0.79370009  0.35187831  0.71047600  1  0.058959  0  0.100379  0.107853  0  1.035622  0
+H  H14  1  0.71075694  0.79439671  0.35212431  1  0.129607  0  0.1005  0.108458  0  1.034294  0
+H  H15  1  0.64777516  0.28923303  0.20589105  1  0.129169  0  0.100383  0.108248  0  1.034439  0
+H  H16  1  0.20604754  0.64802587  0.28928915  1  0.130068  0  0.100329  0.108252  0  1.035359  0
+H  H17  1  0.28925782  0.20560666  0.64782971  1  0.128919  0  0.1005  0.10858  0  1.03479  0
+H  H18  1  0.33140534  0.61209824  0.60923521  1  0.081285  0  0.094725  0.098337  0  1.018694  0
+H  H19  1  0.60878666  0.33117108  0.61193883  1  0.04984  0  0.094925  0.098487  0  1.019158  0
+H  H20  1  0.61216400  0.60965351  0.33127194  1  0.082655  0  0.094926  0.098588  0  1.018748  0
+H  H21  1  0.66852069  0.38778025  0.39063703  1  0.083354  0  0.094746  0.098403  0  1.018878  0
+H  H22  1  0.39092861  0.66865252  0.38778151  1  0.079864  0  0.094975  0.098604  0  1.01889  0
+H  H23  1  0.38787557  0.39032843  0.66866089  1  0.08231  0  0.095067  0.098995  0  1.018344  0
+H  H24  1  0.20897616  0.41902863  0.50232343  1  0.068221  0  0.100271  0.104897  0  1.003727  0
+H  H25  1  0.50201886  0.20894065  0.41889500  1  0.06484  0  0.100039  0.104188  0  1.00395  0
+H  H26  1  0.41904723  0.50266511  0.20874722  1  0.071208  0  0.100068  0.10395  0  1.00335  0
+H  H27  1  0.79085903  0.58084965  0.49748914  1  0.076602  0  0.100153  0.104399  0  1.003462  0
+H  H28  1  0.49773326  0.79082677  0.58084099  1  0.073773  0  0.100135  0.104322  0  1.003926  0
+H  H29  1  0.58101312  0.49728932  0.79116420  1  0.071711  0  0.10015  0.104237  0  1.003169  0
+H  H30  1  0.10376074  0.31607918  0.57683446  1  0.043759  0  0.097452  0.104173  0  1.045877  0
+H  H31  1  0.57679478  0.10383233  0.31593156  1  0.041012  0  0.097468  0.104142  0  1.045656  0
+H  H32  1  0.31594378  0.57699209  0.10344487  1  0.042405  0  0.097378  0.104042  0  1.045982  0
+H  H33  1  0.89601428  0.68383307  0.42297173  1  0.044  0  0.097397  0.103915  0  1.046198  0
+H  H34  1  0.42302179  0.89599012  0.68386015  1  0.043283  0  0.097304  0.103913  0  1.046207  0
+H  H35  1  0.68407224  0.42291297  0.89642612  1  0.042494  0  0.097521  0.103996  0  1.046002  0
+H  H36  1  0.22192587  0.78199469  0.21792996  1  0.123177  0  0.123496  0.083082  0  1.035234  0
+H  H37  1  0.21804461  0.22172894  0.78180403  1  0.121302  0  0.123365  0.082915  0  1.034931  0
+H  H38  1  0.78277043  0.21819230  0.22188569  1  0.13895  0  0.123316  0.082722  0  1.03414  0
+H  H39  1  0.77801623  0.21789350  0.78193474  1  0.134474  0  0.123456  0.083119  0  1.034879  0
+H  H40  1  0.78179795  0.77810689  0.21768509  1  0.134638  0  0.1235  0.083194  0  1.035063  0
+H  H41  1  0.21768590  0.78180536  0.77803199  1  0.134241  0  0.123471  0.08338  0  1.03493  0
+H  H42  1  0.81907137  0.60719484  0.00754923  1  0.060738  0  0.097707  0.104725  0  1.040603  0
+H  H43  1  0.00720578  0.81941908  0.60734217  1  0.067941  0  0.097426  0.104078  0  1.040025  0
+H  H44  1  0.60773065  0.00744659  0.81957394  1  0.066991  0  0.097832  0.104882  0  1.039698  0
+H  H45  1  0.18089883  0.39246758  0.99210885  1  0.057874  0  0.09772  0.105024  0  1.040397  0
+H  H46  1  0.99287933  0.18040820  0.39309182  1  0.073387  0  0.097424  0.103957  0  1.039944  0
+H  H47  1  0.39218912  0.99248590  0.18032781  1  0.066083  0  0.097817  0.105109  0  1.039114  0
+H  H48  1  0.05847302  0.63503690  0.81518382  1  0.069285  0  0.101506  0.114272  0  1.016366  0
+H  H49  1  0.81463857  0.05863381  0.63499730  1  0.060355  0  0.101559  0.114774  0  1.01621  0
+H  H50  1  0.63574201  0.81531839  0.05855661  1  0.066953  0  0.10157  0.114561  0  1.016051  0
+H  H51  1  0.94168541  0.36539093  0.18471072  1  0.073488  0  0.101183  0.113746  0  1.016232  0
+H  H52  1  0.18523242  0.94106012  0.36483383  1  0.060007  0  0.10175  0.115015  0  1.016662  0
+H  H53  1  0.36407180  0.18462721  0.94135489  1  0.066769  0  0.101727  0.11472  0  1.015892  0
+H  H54  1  0.74284263  0.52784857  0.80762840  1  0.037389  0  0.096655  0.0951  0  1.032655  0
+H  H55  1  0.80702876  0.74330558  0.52811302  1  0.01461  0  0.096415  0.095084  0  1.031831  0
+H  H56  1  0.52848578  0.80749163  0.74338355  1  0.019262  0  0.096621  0.095319  0  1.031572  0
+H  H57  1  0.25723587  0.47214290  0.19205647  1  0.035141  0  0.096686  0.094995  0  1.033365  0
+H  H58  1  0.19303573  0.25642996  0.47257474  1  0.100609  0  0.096862  0.095641  0  1.031746  0
+H  H59  1  0.47114253  0.19243333  0.25654267  1  0.020558  0  0.096653  0.095239  0  1.032074  0
+H  H60  1  0.86023257  0.54040561  0.71386335  1  0.086372  0  0.098989  0.104097  0  1.00687  0
+H  H61  1  0.71314328  0.86058734  0.54060244  1  0.075413  0  0.098702  0.103033  0  1.007115  0
+H  H62  1  0.54119696  0.71380966  0.86056740  1  0.085379  0  0.099107  0.103501  0  1.006919  0
+H  H63  1  0.13992414  0.46006195  0.28592416  1  0.090333  0  0.099105  0.104576  0  1.00688  0
+H  H64  1  0.28683933  0.13907940  0.45972117  1  0.076165  0  0.099029  0.103471  0  1.006875  0
+H  H65  1  0.45839532  0.28615230  0.13937785  1  0.085565  0  0.099015  0.103406  0  1.006891  0
+C  C66  1  0.15460009  0.51348221  0.87771920  1  0.988242  0  0.134367  0.170185  0  4.038399  0
+C  C67  1  0.87785817  0.15450809  0.51339754  1  0.988142  0  0.134133  0.169551  0  4.038508  0
+C  C68  1  0.51348920  0.87786450  0.15439397  1  0.988413  0  0.13457  0.170465  0  4.039051  0
+C  C69  1  0.84525924  0.48640780  0.12210891  1  0.989493  0  0.134119  0.169306  0  4.038423  0
+C  C70  1  0.12193289  0.84533200  0.48648047  1  0.987029  0  0.134735  0.170742  0  4.036566  0
+C  C71  1  0.48648358  0.12207452  0.84550753  1  0.987549  0  0.134398  0.170054  0  4.03762  0
+C  C72  1  0.23551688  0.56896282  0.78683188  1  0.373053  0  0.073402  0.131506  0  4.056848  0
+C  C73  1  0.78674423  0.23537845  0.56882524  1  0.378709  0  0.072773  0.129563  0  4.057569  0
+C  C74  1  0.56901953  0.78710049  0.23531471  1  0.366448  0  0.072836  0.130778  0  4.057546  0
+C  C75  1  0.76440029  0.43090609  0.21303624  1  0.370633  0  0.073155  0.131475  0  4.057068  0
+C  C76  1  0.21303877  0.76450597  0.43097915  1  0.374317  0  0.073321  0.131394  0  4.057776  0
+C  C77  1  0.43097419  0.21286123  0.76459911  1  0.36613  0  0.073077  0.130542  0  4.057167  0
+C  C78  1  0.29709910  0.62579443  0.74656426  1  -0.124923  0  -0.101799  -0.169051  0  4.011863  0
+C  C79  1  0.74632772  0.29689054  0.62565850  1  -0.05269  0  -0.101833  -0.167956  0  4.012203  0
+C  C80  1  0.62587519  0.74691560  0.29694741  1  -0.057633  0  -0.101635  -0.168894  0  4.010099  0
+C  C81  1  0.70282930  0.37406909  0.25330559  1  -0.125552  0  -0.101889  -0.16916  0  4.012511  0
+C  C82  1  0.25344321  0.70300687  0.37412195  1  -0.122757  0  -0.10118  -0.168548  0  4.012377  0
+C  C83  1  0.37413224  0.25306429  0.70297732  1  -0.056689  0  -0.101484  -0.168701  0  4.01054  0
+C  C84  1  0.28598146  0.56974601  0.64377885  1  -0.015208  0  -0.10894  -0.103853  0  4.048342  0
+C  C85  1  0.64346318  0.28580191  0.56960557  1  0.010342  0  -0.109073  -0.104094  0  4.04926  0
+C  C86  1  0.56981069  0.64413869  0.28579989  1  -0.074538  0  -0.109069  -0.103951  0  4.048865  0
+C  C87  1  0.71392204  0.43012433  0.35607801  1  -0.019866  0  -0.108626  -0.103637  0  4.04874  0
+C  C88  1  0.35630121  0.71405566  0.43015132  1  -0.02114  0  -0.109439  -0.104417  0  4.04981  0
+C  C89  1  0.43021838  0.35582714  0.71411392  1  -0.07439  0  -0.109422  -0.104728  0  4.049094  0
+C  C90  1  0.21637728  0.45936745  0.58305306  1  -0.051937  0  -0.108584  -0.11011  0  4.063529  0
+C  C91  1  0.58281880  0.21628711  0.45922763  1  -0.049331  0  -0.108472  -0.109775  0  4.064965  0
+C  C92  1  0.45938325  0.58335775  0.21611505  1  -0.049543  0  -0.108201  -0.109253  0  4.066166  0
+C  C93  1  0.78349006  0.54051579  0.41677127  1  -0.056332  0  -0.108511  -0.10981  0  4.063599  0
+C  C94  1  0.41696156  0.78352935  0.54053074  1  -0.05471  0  -0.108596  -0.109784  0  4.064801  0
+C  C95  1  0.54065698  0.41658593  0.78378093  1  -0.049909  0  -0.108287  -0.109316  0  4.065398  0
+C  C96  1  0.16575123  0.45749647  0.72593284  1  0.34927  0  0.072655  0.137692  0  4.054692  0
+C  C97  1  0.72591209  0.16568689  0.45735809  1  0.348856  0  0.073493  0.139134  0  4.055012  0
+C  C98  1  0.45747287  0.72612588  0.16547879  1  0.360226  0  0.073602  0.137958  0  4.054888  0
+C  C99  1  0.83414268  0.54239665  0.27392174  1  0.355256  0  0.072762  0.137245  0  4.055794  0
+C  C100  1  0.27389818  0.83418734  0.54244515  1  0.352986  0  0.07316  0.138061  0  4.056304  0
+C  C101  1  0.54253846  0.27381354  0.83442599  1  0.352323  0  0.073578  0.137839  0  4.054096  0
+C  C102  1  0.15629330  0.40160125  0.62337334  1  -0.051774  0  -0.107732  -0.182568  0  4.024678  0
+C  C103  1  0.62327596  0.15626379  0.40144952  1  -0.048622  0  -0.108037  -0.183138  0  4.025297  0
+C  C104  1  0.40155630  0.62359116  0.15599108  1  -0.06298  0  -0.108132  -0.182883  0  4.024469  0
+C  C105  1  0.84355562  0.59829958  0.37645422  1  -0.054104  0  -0.107786  -0.182201  0  4.025302  0
+C  C106  1  0.37652936  0.84357126  0.59832322  1  -0.049906  0  -0.108067  -0.18298  0  4.025395  0
+C  C107  1  0.59847346  0.37634443  0.84389590  1  -0.054824  0  -0.108318  -0.182813  0  4.023812  0
+C  C108  1  0.15113081  0.74119751  0.14169790  1  0.989207  0  0.137299  0.183411  0  3.998024  0
+C  C109  1  0.14167301  0.15104732  0.74105855  1  0.989913  0  0.13746  0.183836  0  3.998293  0
+C  C110  1  0.74206693  0.14190726  0.15117323  1  0.973304  0  0.136884  0.183455  0  3.996414  0
+C  C111  1  0.84884581  0.25870818  0.85814077  1  0.973833  0  0.13693  0.182534  0  3.997811  0
+C  C112  1  0.85819783  0.84877458  0.25854562  1  0.978126  0  0.136909  0.183076  0  3.998265  0
+C  C113  1  0.25829463  0.85808718  0.84873949  1  0.977092  0  0.13719  0.182277  0  3.998085  0
+C  C114  1  0.98387601  0.66008469  0.02426061  1  0.317093  0  0.075779  0.14389  0  4.037026  0
+C  C115  1  0.02397600  0.98404667  0.66009888  1  0.439125  0  0.074689  0.1435  0  4.038097  0
+C  C116  1  0.66082018  0.02430948  0.98414684  1  0.285175  0  0.07518  0.143332  0  4.038604  0
+C  C117  1  0.01612056  0.33982353  0.97550651  1  0.312883  0  0.075661  0.143928  0  4.039069  0
+C  C118  1  0.97598626  0.01575237  0.33991480  1  0.438076  0  0.074896  0.143464  0  4.038017  0
+C  C119  1  0.33920806  0.97565091  0.01576164  1  0.286077  0  0.075207  0.143865  0  4.037872  0
+C  C120  1  0.87170560  0.61027785  0.96668571  1  -0.090077  0  -0.110476  -0.195795  0  4.038293  0
+C  C121  1  0.96630538  0.87201508  0.61038148  1  -0.207262  0  -0.110147  -0.195231  0  4.03886  0
+C  C122  1  0.61092910  0.96663604  0.87212182  1  -0.069743  0  -0.110527  -0.19588  0  4.039513  0
+C  C123  1  0.12830596  0.38954736  0.03302298  1  -0.005607  0  -0.110488  -0.196033  0  4.039403  0
+C  C124  1  0.03373046  0.12777583  0.38993418  1  -0.200057  0  -0.109782  -0.194439  0  4.038031  0
+C  C125  1  0.38894093  0.03331019  0.12778999  1  -0.067836  0  -0.11041  -0.196284  0  4.038155  0
+C  C126  1  0.05120330  0.66934564  0.96994493  1  0.417248  0  0.074866  0.137327  0  4.044382  0
+C  C127  1  0.96962643  0.05133874  0.66926189  1  0.422133  0  0.07546  0.13796  0  4.043572  0
+C  C128  1  0.67006282  0.97005669  0.05134807  1  0.413724  0  0.075036  0.137042  0  4.043412  0
+C  C129  1  0.94885079  0.33076275  0.02988671  1  0.417596  0  0.075328  0.137566  0  4.044272  0
+C  C130  1  0.03027605  0.94842665  0.33058752  1  0.331327  0  0.075781  0.138699  0  4.042671  0
+C  C131  1  0.32994377  0.02990832  0.94856988  1  0.412143  0  0.075223  0.137611  0  4.042711  0
+C  C132  1  0.00768550  0.62738214  0.85763129  1  -0.153798  0  -0.105343  -0.179745  0  4.025085  0
+C  C133  1  0.85713596  0.00788142  0.62737146  1  -0.150469  0  -0.105155  -0.18102  0  4.024274  0
+C  C134  1  0.62808888  0.85769734  0.00783632  1  -0.150013  0  -0.105326  -0.180422  0  4.024917  0
+C  C135  1  0.99243971  0.37293572  0.14221839  1  -0.086059  0  -0.105076  -0.179009  0  4.023932  0
+C  C136  1  0.14277382  0.99183210  0.37257886  1  -0.066896  0  -0.106207  -0.182256  0  4.024863  0
+C  C137  1  0.37171934  0.14225679  0.99208091  1  -0.024614  0  -0.105477  -0.180404  0  4.02425  0
+C  C138  1  0.82955529  0.56654008  0.85500021  1  0.067522  0  -0.107172  -0.093105  0  4.051175  0
+C  C139  1  0.85445284  0.82991956  0.56667876  1  0.088887  0  -0.10628  -0.092688  0  4.052354  0
+C  C140  1  0.56722114  0.85491063  0.82998283  1  0.105553  0  -0.106643  -0.093925  0  4.052857  0
+C  C141  1  0.17052015  0.43349442  0.14472085  1  -0.016673  0  -0.107924  -0.094009  0  4.052792  0
+C  C142  1  0.14558474  0.16981718  0.43377008  1  -0.004495  0  -0.107617  -0.094799  0  4.053345  0
+C  C143  1  0.43247223  0.14502959  0.16993756  1  0.102343  0  -0.106413  -0.093303  0  4.051789  0
+C  C144  1  0.89634074  0.57437349  0.80123609  1  0.018104  0  -0.105366  -0.094256  0  4.05634  0
+C  C145  1  0.80064207  0.89665056  0.57450067  1  0.023359  0  -0.10578  -0.092822  0  4.055711  0
+C  C146  1  0.57514066  0.80120885  0.89664050  1  0.003403  0  -0.104954  -0.092186  0  4.055947  0
+C  C147  1  0.10378919  0.42595061  0.19855248  1  -0.048105  0  -0.105003  -0.094571  0  4.056761  0
+C  C148  1  0.19933403  0.10304882  0.42573937  1  0.025248  0  -0.105116  -0.092028  0  4.05444  0
+C  C149  1  0.42452063  0.19874970  0.10328274  1  -0.121379  0  -0.105252  -0.092801  0  4.055185  0
+C  C150  1  0.07743305  0.61038246  0.51382155  1  2.136291  0  0.359436  0.701614  0  4.159977  0
+C  C151  1  0.51389054  0.07737780  0.61042898  1  2.13714  0  0.35936  0.70135  0  4.159487  0
+C  C152  1  0.61036592  0.51385853  0.07748838  1  2.138559  0  0.358818  0.701133  0  4.161363  0
+C  C153  1  0.92248273  0.38953025  0.48611671  1  2.133942  0  0.359829  0.702427  0  4.158394  0
+C  C154  1  0.48610962  0.92254754  0.38953128  1  2.135296  0  0.359532  0.701668  0  4.159329  0
+C  C155  1  0.38953667  0.48600987  0.92230808  1  2.139993  0  0.358766  0.701242  0  4.160237  0
+C  C156  1  0.97229658  0.81808993  0.81241937  1  2.132738  0  0.354576  0.695148  0  4.144571  0
+C  C157  1  0.81379629  0.97318978  0.81958240  1  2.132303  0  0.354961  0.695128  0  4.144397  0
+C  C158  1  0.82109060  0.81555902  0.97475364  1  2.138193  0  0.354277  0.695261  0  4.14238  0
+C  C159  1  0.03068563  0.18509365  0.19098970  1  2.13664  0  0.354316  0.693409  0  4.145604  0
+C  C160  1  0.18596437  0.02673254  0.18072311  1  2.135623  0  0.354705  0.695351  0  4.142834  0
+C  C161  1  0.17815381  0.18426558  0.02525324  1  2.147522  0  0.355778  0.696298  0  4.141658  0
+N  N162  1  0.22696095  0.60213034  0.88357319  1  -1.267933  0  -0.377686  -0.373339  0  3.534444  0
+N  N163  1  0.88359200  0.22680499  0.60201818  1  -1.267765  0  -0.377549  -0.37239  0  3.535079  0
+N  N164  1  0.60220161  0.88380683  0.22677503  1  -1.271009  0  -0.377857  -0.372897  0  3.535391  0
+N  N165  1  0.77295060  0.39774704  0.11628194  1  -1.271892  0  -0.377815  -0.373259  0  3.53485  0
+N  N166  1  0.11619022  0.77305161  0.39783652  1  -1.269497  0  -0.377954  -0.373564  0  3.536037  0
+N  N167  1  0.39777200  0.11614271  0.77313124  1  -1.271394  0  -0.377758  -0.372636  0  3.534719  0
+N  N168  1  0.11560486  0.42443989  0.78645758  1  -1.237833  0  -0.374417  -0.361055  0  3.542979  0
+N  N169  1  0.78659347  0.11558381  0.42433380  1  -1.239038  0  -0.374497  -0.361633  0  3.543168  0
+N  N170  1  0.42439527  0.78658042  0.11534300  1  -1.24092  0  -0.374342  -0.361487  0  3.54474  0
+N  N171  1  0.88424723  0.57544994  0.21336279  1  -1.237829  0  -0.374027  -0.360372  0  3.542485  0
+N  N172  1  0.21323452  0.88427842  0.57551476  1  -1.239438  0  -0.374552  -0.361561  0  3.543289  0
+N  N173  1  0.57560154  0.21334048  0.88454916  1  -1.240424  0  -0.374564  -0.361288  0  3.54356  0
+N  N174  1  0.15741064  0.72145392  0.04685333  1  -1.254431  0  -0.371168  -0.362916  0  3.51756  0
+N  N175  1  0.04672336  0.15740215  0.72125674  1  -1.256661  0  -0.371099  -0.362689  0  3.517703  0
+N  N176  1  0.72223926  0.04705974  0.15743056  1  -1.254231  0  -0.370332  -0.362668  0  3.515133  0
+N  N177  1  0.84262822  0.27862413  0.95302495  1  -1.25078  0  -0.370826  -0.362228  0  3.516911  0
+N  N178  1  0.95313295  0.84238310  0.27834460  1  -1.258425  0  -0.371249  -0.363522  0  3.517678  0
+N  N179  1  0.27798335  0.95292145  0.84248042  1  -1.253013  0  -0.370627  -0.3626  0  3.515557  0
+N  N180  1  0.04976024  0.70636485  0.13386501  1  -1.231569  0  -0.370426  -0.358913  0  3.505862  0
+N  N181  1  0.13374695  0.04976865  0.70635569  1  -1.230629  0  -0.370596  -0.359726  0  3.509161  0
+N  N182  1  0.70721898  0.13397589  0.04994758  1  -1.228555  0  -0.369799  -0.358867  0  3.506028  0
+N  N183  1  0.95019923  0.29344276  0.86592191  1  -1.232651  0  -0.370265  -0.358244  0  3.507373  0
+N  N184  1  0.86619342  0.95007378  0.29349204  1  -1.229272  0  -0.370369  -0.35917  0  3.508247  0
+N  N185  1  0.29304860  0.86600625  0.94996600  1  -1.227165  0  -0.370379  -0.359277  0  3.505682  0
+O  O186  1  0.06482001  0.54247059  0.43536210  1  -1.085318  0  -0.164877  -0.341359  0  2.225925  0
+O  O187  1  0.43538992  0.06471127  0.54250210  1  -1.08611  0  -0.164977  -0.341595  0  2.226286  0
+O  O188  1  0.54250855  0.43533539  0.06485798  1  -1.085781  0  -0.165078  -0.341776  0  2.226491  0
+O  O189  1  0.93505156  0.45745161  0.56454506  1  -1.083594  0  -0.16507  -0.341936  0  2.225271  0
+O  O190  1  0.56460871  0.93523741  0.45747784  1  -1.084506  0  -0.164816  -0.341495  0  2.226443  0
+O  O191  1  0.45744357  0.56445958  0.93487936  1  -1.085052  0  -0.164926  -0.341794  0  2.226294  0
+O  O192  1  0.08916004  0.67766371  0.59235263  1  -1.085692  0  -0.172639  -0.352263  0  2.240459  0
+O  O193  1  0.59245730  0.08914881  0.67771593  1  -1.085767  0  -0.172286  -0.351878  0  2.240874  0
+O  O194  1  0.67756977  0.59243867  0.08921206  1  -1.087392  0  -0.171866  -0.351554  0  2.241922  0
+O  O195  1  0.91079914  0.32224064  0.40761961  1  -1.084984  0  -0.172874  -0.352631  0  2.240163  0
+O  O196  1  0.40754036  0.91074785  0.32222254  1  -1.085426  0  -0.172647  -0.352222  0  2.240367  0
+O  O197  1  0.32228570  0.40749765  0.91064814  1  -1.089726  0  -0.171917  -0.351642  0  2.241016  0
+O  O198  1  0.05857177  0.88043539  0.87975371  1  -1.07315  0  -0.173208  -0.34347  0  2.243975  0
+O  O199  1  0.87870205  0.06085936  0.88072511  1  -1.078768  0  -0.172637  -0.342278  0  2.248032  0
+O  O200  1  0.88139293  0.88133717  0.06227322  1  -1.081454  0  -0.172688  -0.343156  0  2.250779  0
+O  O201  1  0.94550742  0.12155584  0.12230943  1  -1.07868  0  -0.173983  -0.343087  0  2.236708  0
+O  O202  1  0.12130588  0.93891921  0.11971287  1  -1.079779  0  -0.172714  -0.342423  0  2.249182  0
+O  O203  1  0.11873530  0.11983792  0.93695435  1  -1.081785  0  -0.173102  -0.343341  0  2.251907  0
+O  O204  1  0.88579957  0.75634014  0.74531718  1  -1.086329  0  -0.172876  -0.346695  0  2.248975  0
+O  O205  1  0.74914598  0.88527529  0.75903525  1  -1.081034  0  -0.173501  -0.347776  0  2.248409  0
+O  O206  1  0.76138201  0.75002899  0.88698294  1  -1.083346  0  -0.172504  -0.347108  0  2.246559  0
+O  O207  1  0.11606727  0.24805271  0.25945816  1  -1.084395  0  -0.172467  -0.345377  0  2.249235  0
+O  O208  1  0.25035776  0.11478088  0.24114096  1  -1.082954  0  -0.173082  -0.347883  0  2.24743  0
+O  O209  1  0.23699868  0.24844714  0.11381260  1  -1.093152  0  -0.173321  -0.348207  0  2.24789  0

qmof_database/relaxed_structures/qmof-a74b442.cif

@@ -0,0 +1,196 @@
+# generated using pymatgen
+data_CdH12C19NO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.95240800
+_cell_length_b   9.56428285
+_cell_length_c   20.61160000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   103.69178201
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH12C19NO4
+_chemical_formula_sum   'Cd4 H48 C76 N4 O16'
+_cell_volume   1714.68333350
+_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
+Cd  Cd0  1  0.88486304  0.08946467  0.50209251  1  0  1.100026  0  1.822877  0  0  0.923915  0  2.294423  0  0  0.982923  0  2.231575  0  1.246476  0  0.754022  0.882768  0  2.336777  0
+Cd  Cd1  1  0.11513750  0.41053343  0.00209251  1  0  1.100004  0  1.822862  0  0  0.92389  0  2.294403  0  0  0.982899  0  2.231554  0  1.247663  0  0.754032  0.882744  0  2.336758  0
+Cd  Cd2  1  0.11513890  0.91053583  0.49790652  1  0  1.099989  0  1.822898  0  0  0.923863  0  2.294446  0  0  0.982874  0  2.231598  0  1.247745  0  0.754028  0.882716  0  2.3368  0
+Cd  Cd3  1  0.88486278  0.58946491  0.99790700  1  0  1.100034  0  1.822864  0  0  0.923926  0  2.29441  0  0  0.982936  0  2.231562  0  1.246519  0  0.754037  0.88278  0  2.336765  0
+H  H4  1  0.54985048  0.10838854  0.55181451  1  0  0.088638  0  0.91841  0  0  0.100561  0  0.974474  0  0  0.103071  0  0.972151  0  0.125266  0  0.124565  0.09864  0  0.976165  0
+H  H5  1  0.45015395  0.39161171  0.05181354  1  0  0.088663  0  0.918414  0  0  0.100585  0  0.974478  0  0  0.103094  0  0.972156  0  0.125269  0  0.12457  0.098663  0  0.976169  0
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qmof_database/relaxed_structures/qmof-a99c70a.cif

@@ -0,0 +1,169 @@
+# generated using pymatgen
+data_AgH7C5(NO)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   12.26887726
+_cell_length_b   12.86673561
+_cell_length_c   12.44127643
+_cell_angle_alpha   83.92366294
+_cell_angle_beta   77.17098370
+_cell_angle_gamma   61.52568769
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgH7C5(NO)2
+_chemical_formula_sum   'Ag8 H56 C40 N16 O16'
+_cell_volume   1683.30733265
+_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
+Ag  Ag0  1  0.41815172  0.11300126  0.98194793  1  0.554139  0  0.404653  0.318147  0  2.130002  0
+Ag  Ag1  1  0.46883936  0.11300415  0.51805323  1  0.553862  0  0.404659  0.318144  0  2.130158  0
+Ag  Ag2  1  0.58184507  0.88699835  0.01805488  1  0.553914  0  0.404645  0.318092  0  2.130084  0
+Ag  Ag3  1  0.53115984  0.88699900  0.48194786  1  0.553436  0  0.404658  0.318128  0  2.130169  0
+Ag  Ag4  1  0.49750569  0.49305502  0.21295269  1  0.525249  0  0.45829  0.316003  0  1.771725  0
+Ag  Ag5  1  0.00943833  0.49306208  0.28704815  1  0.525323  0  0.458242  0.315964  0  1.771727  0
+Ag  Ag6  1  0.50249616  0.50694282  0.78704920  1  0.525237  0  0.45826  0.315975  0  1.77173  0
+Ag  Ag7  1  0.99055920  0.50694108  0.71295170  1  0.525344  0  0.458273  0.31599  0  1.771718  0
+H  H8  1  0.53090299  0.08767702  0.23800105  1  0.103508  0  0.126574  0.096132  0  0.962044  0
+H  H9  1  0.38141849  0.08767702  0.26199901  1  0.079709  0  0.126561  0.096105  0  0.962036  0
+H  H10  1  0.46909709  0.91232436  0.76199682  1  0.103498  0  0.126557  0.096072  0  0.96211  0
+H  H11  1  0.61858198  0.91232524  0.73799948  1  0.079696  0  0.12655  0.096095  0  0.962043  0
+H  H12  1  0.44119994  0.34826256  0.06251037  1  0.110697  0  0.124232  0.101324  0  0.988015  0
+H  H13  1  0.21053512  0.34826524  0.43748981  1  0.112347  0  0.124246  0.101368  0  0.987929  0
+H  H14  1  0.55879758  0.65174059  0.93748868  1  0.110722  0  0.124232  0.101316  0  0.988069  0
+H  H15  1  0.78946417  0.65173438  0.56250924  1  0.11206  0  0.12424  0.101351  0  0.987914  0
+H  H16  1  0.56340936  0.23614526  0.12402337  1  0.133539  0  0.128781  0.105922  0  0.950599  0
+H  H17  1  0.20044324  0.23614540  0.37597671  1  0.100292  0  0.128793  0.105944  0  0.950553  0
+H  H18  1  0.43658772  0.76385877  0.87597648  1  0.133444  0  0.128761  0.105875  0  0.950641  0
+H  H19  1  0.79955433  0.76385598  0.62402172  1  0.100505  0  0.128791  0.105917  0  0.950576  0
+H  H20  1  0.23660138  0.35024395  0.09535333  1  0.04471  0  0.115884  0.077391  0  0.995784  0
+H  H21  1  0.41315103  0.35024751  0.40464785  1  0.060075  0  0.115894  0.07737  0  0.995793  0
+H  H22  1  0.76339575  0.64975832  0.90464750  1  0.044645  0  0.115863  0.077344  0  0.995752  0
+H  H23  1  0.58684655  0.64975388  0.59535218  1  0.060083  0  0.115901  0.077399  0  0.995776  0
+H  H24  1  0.21307039  0.23747236  0.17827294  1  0.076427  0  0.124337  0.096988  0  0.971572  0
+H  H25  1  0.54945422  0.23747430  0.32172796  1  0.080788  0  0.124312  0.09695  0  0.971596  0
+H  H26  1  0.78692630  0.76253079  0.82172709  1  0.076381  0  0.124298  0.096913  0  0.971624  0
+H  H27  1  0.45054419  0.76252709  0.67827189  1  0.080797  0  0.124308  0.096925  0  0.97159  0
+H  H28  1  0.25461741  0.50135771  0.17755167  1  0.108113  0  0.125081  0.10464  0  0.968683  0
+H  H29  1  0.24402290  0.50135847  0.32245018  1  0.108311  0  0.125104  0.104665  0  0.968812  0
+H  H30  1  0.74537928  0.49864544  0.82244837  1  0.108138  0  0.125087  0.104656  0  0.968659  0
+H  H31  1  0.75597512  0.49864202  0.67755066  1  0.108335  0  0.125073  0.1046  0  0.968707  0
+H  H32  1  0.24087439  0.56244916  0.67638197  1  0.082313  0  0.1261  0.095213  0  0.956248  0
+H  H33  1  0.19667480  0.56245168  0.82361922  1  0.089201  0  0.126075  0.095176  0  0.956255  0
+H  H34  1  0.75912486  0.43755222  0.32361689  1  0.082369  0  0.126113  0.095231  0  0.956268  0
+H  H35  1  0.80332489  0.43754882  0.17638044  1  0.089189  0  0.126094  0.095212  0  0.956225  0
+H  H36  1  0.48577136  0.29860572  0.86417653  1  0.186056  0  0.125922  0.112371  0  1.033271  0
+H  H37  1  0.21562066  0.29860516  0.63582489  1  0.174828  0  0.12595  0.112374  0  1.033424  0
+H  H38  1  0.51422960  0.70139389  0.13582295  1  0.186054  0  0.125924  0.112368  0  1.033298  0
+H  H39  1  0.78437859  0.70139622  0.36417478  1  0.174824  0  0.125991  0.112477  0  1.033286  0
+H  H40  1  0.33477306  0.41239825  0.92954904  1  0.058155  0  0.11594  0.07805  0  0.983307  0
+H  H41  1  0.25282817  0.41239628  0.57045250  1  0.047071  0  0.11594  0.07806  0  0.983219  0
+H  H42  1  0.66522707  0.58760136  0.07045063  1  0.058143  0  0.115946  0.078064  0  0.983259  0
+H  H43  1  0.74717107  0.58760510  0.42954476  1  0.046884  0  0.115934  0.078065  0  0.983249  0
+H  H44  1  0.14543682  0.40984988  0.91463633  1  0.042436  0  0.115865  0.078124  0  0.969646  0
+H  H45  1  0.44471220  0.40984574  0.58536555  1  0.046382  0  0.115861  0.078113  0  0.969636  0
+H  H46  1  0.85456287  0.59015061  0.08536253  1  0.042434  0  0.11584  0.078079  0  0.969632  0
+H  H47  1  0.55528754  0.59015299  0.41463270  1  0.046405  0  0.115872  0.078127  0  0.969621  0
+H  H48  1  0.15226245  0.29855311  0.83324515  1  0.159797  0  0.130132  0.124816  0  0.979479  0
+H  H49  1  0.54918395  0.29854902  0.66675546  1  0.17345  0  0.130143  0.124848  0  0.979429  0
+H  H50  1  0.84773763  0.70144828  0.16675433  1  0.159459  0  0.13013  0.124803  0  0.979466  0
+H  H51  1  0.45081662  0.70144970  0.33324340  1  0.173441  0  0.130122  0.124799  0  0.979489  0
+H  H52  1  0.49699057  0.14992680  0.75667733  1  0.097032  0  0.12294  0.099036  0  0.99  0
+H  H53  1  0.35307742  0.14992661  0.74332481  1  0.091167  0  0.122911  0.098994  0  0.990011  0
+H  H54  1  0.50300829  0.85007370  0.24332172  1  0.097014  0  0.122927  0.099005  0  0.990024  0
+H  H55  1  0.64692226  0.85007389  0.25667486  1  0.091171  0  0.122917  0.098995  0  0.990002  0
+H  H56  1  0.09545782  0.00228777  0.07207760  1  0.07364  0  0.097786  0.11985  0  1.002809  0
+H  H57  1  0.90224745  0.00230007  0.42792386  1  0.061701  0  0.0977  0.119737  0  1.002841  0
+H  H58  1  0.90454413  0.99770654  0.92792144  1  0.073551  0  0.097717  0.11973  0  1.002888  0
+H  H59  1  0.09775646  0.99769866  0.57207587  1  0.061699  0  0.097689  0.119746  0  1.002814  0
+H  H60  1  0.10141261  0.81710447  0.13547298  1  0.118708  0  0.106711  0.126527  0  1.001755  0
+H  H61  1  0.08147504  0.81711981  0.36452612  1  0.120469  0  0.106739  0.126569  0  1.001775  0
+H  H62  1  0.89859017  0.18288984  0.86452749  1  0.118684  0  0.106703  0.126513  0  1.001754  0
+H  H63  1  0.91852888  0.18287892  0.63547522  1  0.120521  0  0.106735  0.126567  0  1.001778  0
+C  C64  1  0.42802257  0.14395513  0.24999932  1  0.534142  0  0.026777  -0.001749  0  3.884381  0
+C  C65  1  0.57197755  0.85604448  0.74999794  1  0.534028  0  0.026787  -0.001714  0  3.884406  0
+C  C66  1  0.46073665  0.29234645  0.13569980  1  0.49597  0  0.023145  0.010028  0  3.822238  0
+C  C67  1  0.24691644  0.29235013  0.36430009  1  0.516442  0  0.023136  0.009956  0  3.822345  0
+C  C68  1  0.53926132  0.70765582  0.86429925  1  0.496367  0  0.023131  0.010025  0  3.822362  0
+C  C69  1  0.75308488  0.70765214  0.63569902  1  0.516501  0  0.023149  0.010038  0  3.822182  0
+C  C70  1  0.25997028  0.29334289  0.16790633  1  0.559702  0  0.015007  -0.01314  0  3.906646  0
+C  C71  1  0.44668558  0.29334480  0.33209474  1  0.55162  0  0.015038  -0.012983  0  3.906472  0
+C  C72  1  0.74002808  0.70666026  0.83209173  1  0.559718  0  0.015054  -0.013019  0  3.906634  0
+C  C73  1  0.55331455  0.70665481  0.66790332  1  0.551578  0  0.015  -0.013065  0  3.906513  0
+C  C74  1  0.27777080  0.44445754  0.25000015  1  0.515396  0  0.013396  -0.006  0  3.811336  0
+C  C75  1  0.72222717  0.55554473  0.75000050  1  0.515412  0  0.013419  -0.005925  0  3.811215  0
+C  C76  1  0.24688749  0.50622536  0.75000023  1  0.536961  0  0.023043  -0.0084  0  3.87683  0
+C  C77  1  0.75311347  0.49377426  0.24999845  1  0.536907  0  0.022993  -0.008493  0  3.876909  0
+C  C78  1  0.38679381  0.35433909  0.85714415  1  0.488424  0  0.005317  -0.021086  0  3.854387  0
+C  C79  1  0.25886277  0.35433785  0.64285836  1  0.513617  0  0.005253  -0.021065  0  3.854205  0
+C  C80  1  0.61320632  0.64566052  0.14285472  1  0.488406  0  0.005279  -0.021153  0  3.854262  0
+C  C81  1  0.74113524  0.64566265  0.35714247  1  0.513816  0  0.005182  -0.021249  0  3.854272  0
+C  C82  1  0.19677129  0.35315850  0.84123609  1  0.538503  0  0.018804  -0.003569  0  3.834463  0
+C  C83  1  0.45006608  0.35315687  0.65876560  1  0.501202  0  0.018856  -0.003508  0  3.834292  0
+C  C84  1  0.80322712  0.64684288  0.15876376  1  0.538856  0  0.018871  -0.003446  0  3.834336  0
+C  C85  1  0.54993277  0.64684363  0.34123344  1  0.501203  0  0.018844  -0.003529  0  3.8343  0
+C  C86  1  0.39752097  0.20495285  0.75000174  1  0.529797  0  0.010339  -0.019883  0  3.862143  0
+C  C87  1  0.60247872  0.79504764  0.24999712  1  0.529642  0  0.010368  -0.019863  0  3.862064  0
+C  C88  1  0.29135721  0.95743975  0.06704737  1  1.512337  0  0.185917  0.603588  0  4.211922  0
+C  C89  1  0.75119830  0.95744828  0.43295698  1  1.517848  0  0.186014  0.60377  0  4.211803  0
+C  C90  1  0.70864385  0.04255632  0.93295329  1  1.512608  0  0.185963  0.6036  0  4.212071  0
+C  C91  1  0.24880479  0.04255045  0.56704455  1  1.517813  0  0.185946  0.603656  0  4.211872  0
+C  C92  1  0.18425759  0.92944483  0.08844884  1  -0.042525  0  -0.118398  -0.249279  0  3.979331  0
+C  C93  1  0.88629149  0.92945598  0.41155603  1  -0.03344  0  -0.118349  -0.249116  0  3.979149  0
+C  C94  1  0.81574731  0.07054860  0.91155126  1  -0.042482  0  -0.118377  -0.249123  0  3.979338  0
+C  C95  1  0.11371204  0.07054186  0.58844549  1  -0.033572  0  -0.11833  -0.249148  0  3.979103  0
+C  C96  1  0.18839746  0.82513082  0.12319872  1  -0.089591  0  -0.074929  -0.138231  0  3.891427  0
+C  C97  1  0.98646808  0.82514169  0.37680460  1  -0.087458  0  -0.074961  -0.1384  0  3.89162  0
+C  C98  1  0.81160449  0.17486349  0.87680194  1  -0.089674  0  -0.074881  -0.138245  0  3.891585  0
+C  C99  1  0.01353461  0.17485615  0.62319872  1  -0.087361  0  -0.074937  -0.138297  0  3.891507  0
+C  C100  1  0.29743222  0.71369149  0.15220675  1  1.605213  0  0.181375  0.613713  0  4.240406  0
+C  C101  1  0.98887768  0.71370196  0.34779679  1  1.602611  0  0.1815  0.613969  0  4.240444  0
+C  C102  1  0.70257175  0.28630547  0.84779639  1  1.605179  0  0.181447  0.613917  0  4.24038  0
+C  C103  1  0.01112412  0.28629766  0.65220491  1  1.602569  0  0.18148  0.613903  0  4.24049  0
+N  N104  1  0.39725294  0.21821994  0.15116828  1  -0.99701  0  -0.350509  -0.168202  0  3.483533  0
+N  N105  1  0.38452323  0.21822186  0.34883261  1  -0.977084  0  -0.350551  -0.168301  0  3.483723  0
+N  N106  1  0.60274503  0.78178233  0.84883076  1  -0.996769  0  -0.350468  -0.16815  0  3.483477  0
+N  N107  1  0.61547306  0.78178041  0.65116761  1  -0.977135  0  -0.350493  -0.168205  0  3.483554  0
+N  N108  1  0.41724497  0.37005694  0.23360534  1  -0.974309  0  -0.363977  -0.144931  0  3.520817  0
+N  N109  1  0.21269798  0.37005518  0.26639666  1  -0.956201  0  -0.363985  -0.144903  0  3.520863  0
+N  N110  1  0.58275345  0.62994444  0.76639531  1  -0.974661  0  -0.363981  -0.144904  0  3.520767  0
+N  N111  1  0.78730126  0.62994621  0.73360301  1  -0.956185  0  -0.36399  -0.144945  0  3.520854  0
+N  N112  1  0.38154916  0.43164540  0.75814572  1  -0.970427  0  -0.361706  -0.151794  0  3.497664  0
+N  N113  1  0.18680198  0.43164604  0.74185637  1  -0.981625  0  -0.361631  -0.151737  0  3.497571  0
+N  N114  1  0.61845097  0.56835421  0.24185394  1  -0.970422  0  -0.36166  -0.151739  0  3.497583  0
+N  N115  1  0.81319731  0.56835358  0.25814268  1  -0.981602  0  -0.361636  -0.151748  0  3.497459  0
+N  N116  1  0.32927608  0.27899941  0.85009754  1  -1.033234  0  -0.354208  -0.151573  0  3.465263  0
+N  N117  1  0.39172121  0.27899752  0.64990406  1  -1.016054  0  -0.354244  -0.151694  0  3.464993  0
+N  N118  1  0.67072277  0.72100109  0.14990231  1  -1.033383  0  -0.354247  -0.151602  0  3.465332  0
+N  N119  1  0.60827936  0.72100121  0.35009561  1  -1.01581  0  -0.354189  -0.151503  0  3.464742  0
+O  O120  1  0.26712882  0.06083102  0.02780270  1  -1.126326  0  -0.352636  -0.531882  0  2.274667  0
+O  O121  1  0.67203028  0.06084433  0.47218944  1  -1.133175  0  -0.352738  -0.532058  0  2.274668  0
+O  O122  1  0.73287057  0.93916506  0.97219672  1  -1.126383  0  -0.352639  -0.53188  0  2.274719  0
+O  O123  1  0.32797270  0.93915794  0.52780528  1  -1.133205  0  -0.352688  -0.531993  0  2.274743  0
+O  O124  1  0.60149056  0.12093898  0.91282309  1  -1.150735  0  -0.331916  -0.527104  0  2.338878  0
+O  O125  1  0.27757182  0.12094228  0.58717692  1  -1.149629  0  -0.331855  -0.52702  0  2.338674  0
+O  O126  1  0.39851041  0.87906063  0.08717960  1  -1.150683  0  -0.331889  -0.527047  0  2.338766  0
+O  O127  1  0.72243128  0.87905645  0.41282942  1  -1.149613  0  -0.331888  -0.527091  0  2.338764  0
+O  O128  1  0.36731354  0.63658501  0.07697882  1  -1.177045  0  -0.359431  -0.588691  0  2.112397  0
+O  O129  1  0.99610911  0.63659269  0.42302286  1  -1.179166  0  -0.359486  -0.588828  0  2.112333  0
+O  O130  1  0.63269667  0.36341284  0.92302444  1  -1.177011  0  -0.359462  -0.588825  0  2.112368  0
+O  O131  1  0.00389191  0.36340516  0.57697761  1  -1.179121  0  -0.359461  -0.588799  0  2.112346  0
+O  O132  1  0.30707248  0.69988332  0.25314796  1  -1.173803  0  -0.347893  -0.57038  0  2.116624  0
+O  O133  1  0.99304412  0.69988829  0.24685395  1  -1.170166  0  -0.347895  -0.570433  0  2.116675  0
+O  O134  1  0.69292976  0.30011541  0.74685294  1  -1.173716  0  -0.347896  -0.570424  0  2.116649  0
+O  O135  1  0.00695508  0.30011486  0.75314714  1  -1.170168  0  -0.347925  -0.570437  0  2.116683  0

qmof_database/relaxed_structures/qmof-aa90826.cif

@@ -0,0 +1,125 @@
+# generated using pymatgen
+data_TbPH12C13NO11
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.28464807
+_cell_length_b   9.56420023
+_cell_length_c   12.31495019
+_cell_angle_alpha   68.70155664
+_cell_angle_beta   91.78650554
+_cell_angle_gamma   89.09289899
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   TbPH12C13NO11
+_chemical_formula_sum   'Tb2 P2 H24 C26 N2 O22'
+_cell_volume   798.67600301
+_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
+Tb  Tb0  1  0.74562291  0.70016175  0.59172232  1  0  2.163689  0  1.744614  0  0  2.084626  0  2.07054  0  0  2.208615  0  1.886859  0  0  1.486703  2.048631  0  2.102168  0
+Tb  Tb1  1  0.25437975  0.29982689  0.40827645  1  0  2.163649  0  1.744605  0  0  2.084605  0  2.070491  0  0  2.208592  0  1.886818  0  0  1.486746  2.048629  0  2.102098  0
+P  P2  1  0.71421886  0.48148996  0.89356232  1  0  1.559698  0  4.70072  0  0  1.403218  0  5.21345  0  0  1.452057  0  5.177663  0  0  0.37078  1.368877  0  5.241116  0
+P  P3  1  0.28579175  0.51851388  0.10643947  1  0  1.559427  0  4.700925  0  0  1.403001  0  5.213625  0  0  1.451802  0  5.177855  0  0  0.370734  1.368659  0  5.24129  0
+H  H4  1  0.12042216  0.72915788  0.65805889  1  0  0.456841  0  0.792191  0  0  0.435782  0  0.850211  0  0  0.445197  0  0.836586  0  0  0.333015  0.429088  0  0.858724  0
+H  H5  1  0.87955925  0.27083628  0.34194139  1  0  0.456751  0  0.792249  0  0  0.435701  0  0.850308  0  0  0.445119  0  0.836678  0  0  0.332966  0.429009  0  0.858772  0
+H  H6  1  0.10240490  0.90140896  0.58645411  1  0  0.453093  0  0.834358  0  0  0.424913  0  0.891091  0  0  0.436907  0  0.873569  0  0  0.306902  0.417014  0  0.902578  0
+H  H7  1  0.89758317  0.09858556  0.41354043  1  0  0.453058  0  0.834419  0  0  0.424888  0  0.891133  0  0  0.436884  0  0.873606  0  0  0.30685  0.416988  0  0.902623  0
+H  H8  1  0.64097534  0.53046978  0.05090209  1  0  0.433241  0  0.87671  0  0  0.397304  0  0.948109  0  0  0.40915  0  0.930991  0  0  0.305183  0.389253  0  0.959691  0
+H  H9  1  0.35902813  0.46953471  0.94909377  1  0  0.433239  0  0.8767  0  0  0.397283  0  0.948123  0  0  0.409134  0  0.931001  0  0  0.305157  0.389229  0  0.959709  0
+H  H10  1  0.77401084  0.72682010  0.29156107  1  0  0.395902  0  0.886677  0  0  0.370427  0  0.956104  0  0  0.382009  0  0.943455  0  0  0.307935  0.362442  0  0.964567  0
+H  H11  1  0.22597608  0.27317323  0.70843624  1  0  0.396078  0  0.886306  0  0  0.370516  0  0.955873  0  0  0.382096  0  0.943228  0  0  0.307985  0.362531  0  0.964337  0
+H  H12  1  0.58323148  0.74314998  0.04223009  1  0  0.330704  0  0.901482  0  0  0.301817  0  0.974445  0  0  0.311652  0  0.966282  0  0  0.317538  0.294844  0  0.980285  0
+H  H13  1  0.41677478  0.25686483  0.95776121  1  0  0.330704  0  0.901383  0  0  0.301807  0  0.974376  0  0  0.311584  0  0.966318  0  0  0.317536  0.294849  0  0.98019  0
+H  H14  1  0.51274351  0.79192173  0.84700384  1  0  0.108824  0  0.918573  0  0  0.117276  0  0.979286  0  0  0.12077  0  0.974868  0  0  0.137933  0.114747  0  0.982476  0
+H  H15  1  0.48725318  0.20809250  0.15298755  1  0  0.108741  0  0.918773  0  0  0.117235  0  0.97942  0  0  0.12073  0  0.975  0  0  0.137907  0.11471  0  0.982607  0
+H  H16  1  0.58502189  0.04558783  0.69620990  1  0  0.115616  0  0.965709  0  0  0.122952  0  1.02721  0  0  0.126337  0  1.025952  0  0  0.112947  0.120728  0  1.027863  0
+H  H17  1  0.41497398  0.95443429  0.30378491  1  0  0.115541  0  0.965972  0  0  0.122911  0  1.027414  0  0  0.1263  0  1.02615  0  0  0.112939  0.120685  0  1.028065  0
+H  H18  1  0.73228404  0.23276577  0.75869868  1  0  0.122971  0  0.954342  0  0  0.131828  0  1.013433  0  0  0.135955  0  1.009003  0  0  0.11688  0.12903  0  1.016223  0
+H  H19  1  0.26772596  0.76724253  0.24130020  1  0  0.122818  0  0.954494  0  0  0.131771  0  1.013503  0  0  0.135899  0  1.00907  0  0  0.116864  0.128968  0  1.016298  0
+H  H20  1  0.96669791  0.21852934  0.13741949  1  0  0.115219  0  0.934857  0  0  0.12596  0  0.993768  0  0  0.129221  0  0.992069  0  0  0.109243  0.12348  0  0.995615  0
+H  H21  1  0.03330377  0.78145933  0.86259227  1  0  0.115226  0  0.934733  0  0  0.125979  0  0.993631  0  0  0.129233  0  0.991935  0  0  0.109221  0.123503  0  0.995478  0
+H  H22  1  0.89241799  0.96588128  0.27403953  1  0  0.119341  0  0.949958  0  0  0.129679  0  1.009749  0  0  0.133442  0  1.007556  0  0  0.10957  0.127027  0  1.011222  0
+H  H23  1  0.10757186  0.03411112  0.72595969  1  0  0.11935  0  0.950089  0  0  0.12971  0  1.009844  0  0  0.133473  0  1.007651  0  0  0.109597  0.12706  0  1.011318  0
+H  H24  1  0.91678968  0.34940871  0.81392057  1  0  0.151661  0  0.966581  0  0  0.157637  0  1.033454  0  0  0.16114  0  1.031436  0  0  0.111287  0.155022  0  1.035156  0
+H  H25  1  0.08323599  0.65059720  0.18608643  1  0  0.151619  0  0.966505  0  0  0.157642  0  1.033338  0  0  0.161146  0  1.031319  0  0  0.111297  0.155024  0  1.035037  0
+H  H26  1  0.01745304  0.38598916  0.93236834  1  0  0.172634  0  0.945967  0  0  0.184358  0  0.998876  0  0  0.188101  0  0.996844  0  0  0.116723  0.182146  0  0.999556  0
+H  H27  1  0.98254722  0.61400290  0.06765461  1  0  0.172829  0  0.945752  0  0  0.184441  0  0.998804  0  0  0.188186  0  0.996768  0  0  0.116796  0.182231  0  0.999486  0
+C  C28  1  0.58506503  0.87689440  0.86945375  1  0  0.175458  0  3.608597  0  0  0.127984  0  3.872371  0  0  0.141616  0  3.883472  0  0  0.082238  0.119484  0  3.865189  0
+C  C29  1  0.41494940  0.12312090  0.13053667  1  0  0.175447  0  3.608727  0  0  0.127968  0  3.872533  0  0  0.1416  0  3.883615  0  0  0.082197  0.119463  0  3.865356  0
+C  C30  1  0.62684624  0.01645152  0.78722338  1  0  -0.123739  0  3.711229  0  0  -0.137636  0  3.97501  0  0  -0.146256  0  3.99277  0  0  -0.077848  -0.131612  0  3.962321  0
+C  C31  1  0.37315998  0.98356443  0.21277084  1  0  -0.123617  0  3.711454  0  0  -0.137462  0  3.97521  0  0  -0.146084  0  3.992974  0  0  -0.077735  -0.131429  0  3.962499  0
+C  C32  1  0.71115903  0.12131530  0.82313030  1  0  0.012999  0  3.605748  0  0  -0.019351  0  3.862113  0  0  -0.010985  0  3.872532  0  0  -0.044764  -0.024136  0  3.853586  0
+C  C33  1  0.28884919  0.87869628  0.17686763  1  0  0.013125  0  3.605782  0  0  -0.019363  0  3.862339  0  0  -0.010993  0  3.872755  0  0  -0.044767  -0.024145  0  3.853801  0
+C  C34  1  0.76310885  0.08684724  0.94196721  1  0  -0.033709  0  3.771357  0  0  -0.020851  0  4.005966  0  0  -0.025111  0  4.030838  0  0  -0.00115  -0.016987  0  3.98794  0
+C  C35  1  0.23689206  0.91315714  0.05803434  1  0  -0.03359  0  3.771247  0  0  -0.020912  0  4.006127  0  0  -0.025168  0  4.030991  0  0  -0.001134  -0.017051  0  3.988102  0
+C  C36  1  0.85310541  0.18912215  0.98458949  1  0  0.09859  0  3.765489  0  0  0.101616  0  4.017663  0  0  0.102283  0  4.043628  0  0  -0.013164  0.101901  0  3.999795  0
+C  C37  1  0.14691207  0.81087082  0.01541548  1  0  0.098573  0  3.765761  0  0  0.101729  0  4.017855  0  0  0.102395  0  4.043822  0  0  -0.013214  0.102014  0  3.999986  0
+C  C38  1  0.89665928  0.14222526  0.10323773  1  0  -0.093629  0  3.728273  0  0  -0.120103  0  3.995824  0  0  -0.122168  0  4.017243  0  0  -0.088341  -0.120746  0  3.983394  0
+C  C39  1  0.10336041  0.85776108  0.89676915  1  0  -0.093638  0  3.728164  0  0  -0.120126  0  3.995699  0  0  -0.122184  0  4.017115  0  0  -0.088247  -0.120773  0  3.983273  0
+C  C40  1  0.85539355  0.99829496  0.18164101  1  0  -0.193612  0  3.758259  0  0  -0.219665  0  4.025374  0  0  -0.225255  0  4.046242  0  0  -0.105106  -0.21543  0  4.011849  0
+C  C41  1  0.14458714  0.00170479  0.81835684  1  0  -0.193647  0  3.758221  0  0  -0.21973  0  4.025354  0  0  -0.225322  0  4.046222  0  0  -0.105176  -0.215496  0  4.01184  0
+C  C42  1  0.76751457  0.89613144  0.14286525  1  0  0.25438  0  3.855957  0  0  0.239774  0  4.126795  0  0  0.248705  0  4.14459  0  0  0.087451  0.232872  0  4.115567  0
+C  C43  1  0.23246605  0.10386945  0.85713471  1  0  0.254509  0  3.856215  0  0  0.239915  0  4.127003  0  0  0.248847  0  4.144801  0  0  0.087479  0.233006  0  4.115779  0
+C  C44  1  0.72057349  0.94169969  0.02179994  1  0  0.105784  0  3.714545  0  0  0.093392  0  3.95195  0  0  0.096746  0  3.974704  0  0  0.112226  0.090661  0  3.937078  0
+C  C45  1  0.27942468  0.05830336  0.97819711  1  0  0.105674  0  3.714682  0  0  0.093404  0  3.952098  0  0  0.096753  0  3.974843  0  0  0.112268  0.090682  0  3.937213  0
+C  C46  1  0.89360933  0.34369979  0.90279494  1  0  -0.513319  0  3.698069  0  0  -0.531365  0  3.937269  0  0  -0.541484  0  3.943578  0  0  -0.170909  -0.523955  0  3.93232  0
+C  C47  1  0.10639989  0.65630396  0.09720605  1  0  -0.513464  0  3.698055  0  0  -0.531479  0  3.937259  0  0  -0.541601  0  3.943572  0  0  -0.170984  -0.524068  0  3.932312  0
+C  C48  1  0.54345526  0.42904601  0.54804065  1  0  0.567839  0  3.917338  0  0  0.523584  0  4.222061  0  0  0.553976  0  4.219183  0  0  0.214852  0.502658  0  4.228293  0
+C  C49  1  0.45655616  0.57094646  0.45194410  1  0  0.568085  0  3.917094  0  0  0.52376  0  4.221893  0  0  0.554153  0  4.219013  0  0  0.215016  0.502833  0  4.228126  0
+C  C50  1  0.95926006  0.54026168  0.43748629  1  0  0.570138  0  3.905926  0  0  0.520679  0  4.214884  0  0  0.550335  0  4.212586  0  0  0.221779  0.50026  0  4.220687  0
+C  C51  1  0.04075696  0.45973464  0.56251608  1  0  0.569907  0  3.906493  0  0  0.52046  0  4.215415  0  0  0.550109  0  4.213125  0  0  0.221686  0.500045  0  4.221214  0
+C  C52  1  0.57468129  0.03989236  0.45658988  1  0  0.564537  0  3.912791  0  0  0.516988  0  4.223592  0  0  0.546941  0  4.220592  0  0  0.221801  0.496445  0  4.229789  0
+C  C53  1  0.42530448  0.96010993  0.54340404  1  0  0.564226  0  3.912904  0  0  0.516708  0  4.223681  0  0  0.546636  0  4.220717  0  0  0.221773  0.496203  0  4.229822  0
+N  N54  1  0.63023409  0.84446587  0.98182014  1  0  -0.249935  0  3.457602  0  0  -0.180559  0  3.684192  0  0  -0.196694  0  3.700036  0  0  -0.339353  -0.170526  0  3.674272  0
+N  N55  1  0.36977573  0.15554123  0.01816853  1  0  -0.249869  0  3.45747  0  0  -0.180585  0  3.68413  0  0  -0.1967  0  3.700094  0  0  -0.339413  -0.170568  0  3.674199  0
+O  O56  1  0.74615677  0.62119289  0.78503673  1  0  -0.954916  0  1.960152  0  0  -0.893783  0  2.241264  0  0  -0.933431  0  2.216489  0  0  -0.499868  -0.874376  0  2.255329  0
+O  O57  1  0.25385019  0.37880735  0.21496687  1  0  -0.95484  0  1.960028  0  0  -0.893717  0  2.24114  0  0  -0.933372  0  2.21638  0  0  -0.499921  -0.874313  0  2.255207  0
+O  O58  1  0.02907484  0.81001744  0.62208772  1  0  -0.89622  0  1.823614  0  0  -0.85748  0  2.008892  0  0  -0.886083  0  1.968941  0  0  -0.6297  -0.844817  0  2.030565  0
+O  O59  1  0.97091479  0.18997606  0.37790875  1  0  -0.896113  0  1.823669  0  0  -0.857396  0  2.008976  0  0  -0.886001  0  1.969025  0  0  -0.629615  -0.844737  0  2.030595  0
+O  O60  1  0.75548263  0.51706811  0.00813624  1  0  -0.760565  0  2.003621  0  0  -0.684807  0  2.22648  0  0  -0.70598  0  2.202062  0  0  -0.387774  -0.669272  0  2.243097  0
+O  O61  1  0.24452318  0.48294108  0.99186397  1  0  -0.760481  0  2.003708  0  0  -0.684722  0  2.226558  0  0  -0.705871  0  2.202124  0  0  -0.387727  -0.669204  0  2.243216  0
+O  O62  1  0.52147794  0.42039949  0.89635545  1  0  -0.854704  0  1.976449  0  0  -0.776646  0  2.221805  0  0  -0.801228  0  2.202019  0  0  -0.365808  -0.759303  0  2.23534  0
+O  O63  1  0.47853117  0.57959641  0.10365672  1  0  -0.854537  0  1.9765  0  0  -0.776572  0  2.221887  0  0  -0.801119  0  2.202063  0  0  -0.365789  -0.759221  0  2.235413  0
+O  O64  1  0.72106796  0.75711818  0.20925741  1  0  -0.480568  0  2.147024  0  0  -0.429834  0  2.361493  0  0  -0.449489  0  2.353527  0  0  -0.339531  -0.416179  0  2.366098  0
+O  O65  1  0.27892504  0.24287102  0.79074275  1  0  -0.480775  0  2.147007  0  0  -0.430017  0  2.361593  0  0  -0.449647  0  2.353592  0  0  -0.339571  -0.416352  0  2.366194  0
+O  O66  1  0.65221408  0.45237574  0.62171273  1  0  -0.657109  0  2.085455  0  0  -0.615232  0  2.324877  0  0  -0.649204  0  2.314155  0  0  -0.368836  -0.597711  0  2.329921  0
+O  O67  1  0.34776410  0.54762506  0.37829699  1  0  -0.657082  0  2.085457  0  0  -0.615237  0  2.324985  0  0  -0.649208  0  2.314268  0  0  -0.368939  -0.597719  0  2.330027  0
+O  O68  1  0.50025540  0.30324735  0.54451767  1  0  -0.648175  0  2.051247  0  0  -0.610463  0  2.29136  0  0  -0.643013  0  2.281732  0  0  -0.364748  -0.593386  0  2.295691  0
+O  O69  1  0.49973900  0.69674426  0.45549237  1  0  -0.648338  0  2.051121  0  0  -0.610604  0  2.291262  0  0  -0.643157  0  2.281631  0  0  -0.364827  -0.593523  0  2.295591  0
+O  O70  1  0.86902674  0.66278543  0.42110279  1  0  -0.675066  0  2.10457  0  0  -0.627625  0  2.339287  0  0  -0.662344  0  2.328791  0  0  -0.353334  -0.60997  0  2.344528  0
+O  O71  1  0.13094743  0.33721052  0.57889285  1  0  -0.674956  0  2.104848  0  0  -0.627471  0  2.339535  0  0  -0.662186  0  2.329042  0  0  -0.353286  -0.609823  0  2.34478  0
+O  O72  1  0.98604458  0.48093882  0.36348386  1  0  -0.614098  0  2.046962  0  0  -0.572564  0  2.280567  0  0  -0.60254  0  2.269903  0  0  -0.335097  -0.557125  0  2.286263  0
+O  O73  1  0.01395149  0.51904832  0.63651855  1  0  -0.613991  0  2.047127  0  0  -0.572479  0  2.280739  0  0  -0.602452  0  2.270079  0  0  -0.335041  -0.55704  0  2.286436  0
+O  O74  1  0.72760731  0.96671766  0.46895319  1  0  -0.675084  0  2.03773  0  0  -0.625963  0  2.269332  0  0  -0.660654  0  2.256595  0  0  -0.356722  -0.608422  0  2.275973  0
+O  O75  1  0.27238327  0.03326915  0.53104845  1  0  -0.674967  0  2.03819  0  0  -0.625851  0  2.269779  0  0  -0.660533  0  2.257054  0  0  -0.356646  -0.608324  0  2.276403  0
+O  O76  1  0.53475118  0.16782520  0.38205301  1  0  -0.624739  0  2.016576  0  0  -0.587835  0  2.251123  0  0  -0.619207  0  2.239837  0  0  -0.340935  -0.572641  0  2.257725  0
+O  O77  1  0.46524653  0.83216992  0.61794387  1  0  -0.624643  0  2.016186  0  0  -0.58774  0  2.250703  0  0  -0.619104  0  2.23943  0  0  -0.340978  -0.57255  0  2.257278  0

qmof_database/relaxed_structures/qmof-ac0374e.cif

@@ -0,0 +1,129 @@
+# generated using pymatgen
+data_ZnH12C22N3O10
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   14.17804288
+_cell_length_b   15.18894087
+_cell_length_c   19.29519461
+_cell_angle_alpha   92.35091543
+_cell_angle_beta   90.88234588
+_cell_angle_gamma   89.97016436
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH12C22N3O10
+_chemical_formula_sum   'Zn2 H24 C44 N6 O20'
+_cell_volume   4151.22004324
+_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  0.39114811  0.49567153  0.50177291  1  1.274751  0  0.681335  0.843558  0  2.378279  0
+Zn  Zn1  1  0.60389407  0.49639428  0.50142185  1  1.276684  0  0.684259  0.853348  0  2.35294  0
+H  H2  1  0.36012897  0.45675001  0.85006851  1  0.132625  0  0.120979  0.126682  0  0.986278  0
+H  H3  1  0.58045912  0.40135896  0.14526723  1  0.142878  0  0.121093  0.124703  0  0.988102  0
+H  H4  1  0.40042063  0.63143307  0.16086884  1  0.153401  0  0.121588  0.124515  0  0.989787  0
+H  H5  1  0.64586333  0.55673594  0.85118885  1  0.13665  0  0.120633  0.124454  0  0.993164  0
+H  H6  1  0.37145950  0.78274473  0.56038220  1  0.120648  0  0.116958  0.147765  0  0.971826  0
+H  H7  1  0.63225263  0.22377736  0.54797939  1  0.110386  0  0.115962  0.144644  0  0.977243  0
+H  H8  1  0.36815369  0.21393434  0.43120635  1  0.124633  0  0.116527  0.14734  0  0.972882  0
+H  H9  1  0.62864805  0.76283046  0.44169802  1  0.10677  0  0.115593  0.144817  0  0.977112  0
+H  H10  1  0.93065221  0.63651719  0.53814803  1  0.106482  0  0.118604  0.151543  0  0.978887  0
+H  H11  1  0.06093332  0.43216101  0.40196366  1  0.08951  0  0.118575  0.151459  0  0.9798  0
+H  H12  1  0.93172508  0.36096512  0.46946209  1  0.106585  0  0.11878  0.151749  0  0.979572  0
+H  H13  1  0.06795039  0.56764334  0.60441940  1  0.094632  0  0.122277  0.157038  0  0.972238  0
+H  H14  1  0.35722984  0.38884812  0.66315274  1  0.092225  0  0.103487  0.047775  0  0.971927  0
+H  H15  1  0.58340224  0.36470078  0.33707387  1  0.064916  0  0.099898  0.044265  0  0.987765  0
+H  H16  1  0.39949472  0.64086537  0.35639744  1  0.037498  0  0.100871  0.047881  0  0.990487  0
+H  H17  1  0.65571066  0.59237928  0.66493505  1  0.080323  0  0.1011  0.043554  0  0.987946  0
+H  H18  1  0.37755996  0.01586042  0.55997087  1  0.589412  0  0.326518  0.35797  0  0.896049  0
+H  H19  1  0.63641923  0.99185336  0.55795389  1  0.585502  0  0.327459  0.35949  0  0.89415  0
+H  H20  1  0.37534993  0.98061220  0.41773025  1  0.59945  0  0.330634  0.363426  0  0.884372  0
+H  H21  1  0.63022504  0.99269483  0.41815755  1  0.622732  0  0.330471  0.36209  0  0.886148  0
+H  H22  1  0.68203757  0.64487439  0.53210984  1  0.640631  0  0.30539  0.358628  0  0.991361  0
+H  H23  1  0.30750218  0.44509706  0.38890004  1  0.653735  0  0.309489  0.367759  0  0.970672  0
+H  H24  1  0.68321246  0.35048760  0.46979818  1  0.648961  0  0.306807  0.361906  0  0.98433  0
+H  H25  1  0.31541656  0.55633849  0.61266685  1  0.66827  0  0.310993  0.367704  0  0.967809  0
+C  C26  1  0.49596406  0.66602106  0.50573527  1  1.530186  0  0.232265  0.618418  0  4.115233  0
+C  C27  1  0.49558294  0.32628743  0.49251736  1  1.589799  0  0.23244  0.618313  0  4.113552  0
+C  C28  1  0.49993096  0.76375169  0.50185336  1  0.012618  0  -0.01459  0.010442  0  4.046943  0
+C  C29  1  0.49973009  0.22808020  0.48978815  1  -0.076398  0  -0.014572  0.011208  0  4.043229  0
+C  C30  1  0.50301808  0.94682358  0.49219398  1  0.001836  0  -0.058689  -0.239117  0  4.14981  0
+C  C31  1  0.50422241  0.04404125  0.48869078  1  -0.049949  0  -0.058302  -0.240548  0  4.153465  0
+C  C32  1  0.89580273  0.57470246  0.52338455  1  0.138613  0  -0.108077  -0.328785  0  3.921935  0
+C  C33  1  0.09786792  0.46086397  0.44722574  1  0.138305  0  -0.108242  -0.331337  0  3.9238  0
+C  C34  1  0.89630969  0.42244503  0.48362959  1  0.144307  0  -0.110251  -0.332256  0  3.924868  0
+C  C35  1  0.10165775  0.53875477  0.55863150  1  0.083634  0  -0.105697  -0.326806  0  3.910616  0
+C  C36  1  0.79739977  0.57256058  0.52114708  1  0.986855  0  0.214932  0.508529  0  4.072096  0
+C  C37  1  0.19620056  0.46327953  0.44744270  1  1.005016  0  0.213806  0.505383  0  4.078952  0
+C  C38  1  0.79791233  0.42369868  0.48411159  1  0.98356  0  0.213882  0.506761  0  4.076138  0
+C  C39  1  0.19999941  0.53654859  0.55662781  1  1.041995  0  0.216581  0.506745  0  4.069528  0
+C  C40  1  0.94580959  0.49887541  0.50376502  1  -0.07119  0  0.015235  0.156221  0  4.040837  0
+C  C41  1  0.05008308  0.49946876  0.50344560  1  -0.074193  0  0.01642  0.158236  0  4.032554  0
+C  C42  1  0.50186784  0.49257038  0.63624223  1  1.576669  0  0.226029  0.600962  0  4.165945  0
+C  C43  1  0.49406707  0.50224360  0.36663721  1  1.607721  0  0.224802  0.589971  0  4.214305  0
+C  C44  1  0.42388757  0.46668528  0.75062108  1  -0.025195  0  -0.009134  0.007736  0  3.956015  0
+C  C45  1  0.53964662  0.44326577  0.24792024  1  -0.018922  0  -0.012029  -0.00435  0  3.97211  0
+C  C46  1  0.44038605  0.57432267  0.25700368  1  0.002642  0  -0.012821  -0.005748  0  3.971743  0
+C  C47  1  0.58302830  0.52782320  0.75085616  1  -9.7e-05  0  -0.00549  0.013786  0  3.948064  0
+C  C48  1  0.42285681  0.47730171  0.82293871  1  -0.005276  0  -0.050175  -0.093966  0  3.870016  0
+C  C49  1  0.54059639  0.45004225  0.17591145  1  0.044989  0  -0.046517  -0.081293  0  3.86433  0
+C  C50  1  0.43945854  0.57830037  0.18463303  1  -0.020131  0  -0.045503  -0.078383  0  3.855137  0
+C  C51  1  0.58293518  0.53264823  0.82332785  1  -0.065775  0  -0.050138  -0.095408  0  3.866983  0
+C  C52  1  0.50203807  0.51028831  0.85944548  1  0.050207  0  0.006495  0.025733  0  4.003792  0
+C  C53  1  0.49073312  0.51728320  0.14406191  1  -0.035721  0  0.004682  0.015123  0  4.010655  0
+C  C54  1  0.50287754  0.49530884  0.71394508  1  0.055186  0  0.007721  -0.075333  0  3.887424  0
+C  C55  1  0.49061067  0.50646810  0.28886191  1  -0.090557  0  0.015388  -0.052556  0  3.881077  0
+C  C56  1  0.49527497  0.52440942  0.06840404  1  0.993985  0  0.249054  0.252187  0  3.984729  0
+C  C57  1  0.50097380  0.52099886  0.93553493  1  0.944706  0  0.249064  0.254465  0  3.975168  0
+C  C58  1  0.43197949  0.90535211  0.53016152  1  0.483917  0  0.081428  0.289805  0  4.118684  0
+C  C59  1  0.57598548  0.09453060  0.52316205  1  0.47887  0  0.080637  0.289143  0  4.122085  0
+C  C60  1  0.43109993  0.08872103  0.45365064  1  0.40744  0  0.08035  0.28608  0  4.123543  0
+C  C61  1  0.57263772  0.89356625  0.45949542  1  0.445084  0  0.080093  0.285837  0  4.124205  0
+C  C62  1  0.42827283  0.81380511  0.53296664  1  0.024168  0  -0.108145  -0.244758  0  3.950551  0
+C  C63  1  0.57569823  0.18635299  0.52182517  1  0.00426  0  -0.110502  -0.247006  0  3.947389  0
+C  C64  1  0.42673325  0.18063110  0.45619582  1  0.090072  0  -0.108794  -0.247549  0  3.951496  0
+C  C65  1  0.57333623  0.80230691  0.46620140  1  -0.00276  0  -0.111153  -0.250566  0  3.952131  0
+C  C66  1  0.34362346  0.41759194  0.71602106  1  0.917394  0  0.098782  0.269795  0  3.959394  0
+C  C67  1  0.58870055  0.36782889  0.27965702  1  0.942101  0  0.100777  0.275454  0  3.947005  0
+C  C68  1  0.39264588  0.64505556  0.29903570  1  0.989095  0  0.098103  0.270418  0  3.948455  0
+C  C69  1  0.66794856  0.56312338  0.71615591  1  0.956192  0  0.102163  0.281285  0  3.942986  0
+N  N70  1  0.58243744  0.50594120  0.97035466  1  -0.571425  0  -0.146707  -0.134259  0  3.184359  0
+N  N71  1  0.41823265  0.55308992  0.03404518  1  -0.595468  0  -0.148436  -0.135786  0  3.177246  0
+N  N72  1  0.57961230  0.50722044  0.03863759  1  -0.510416  0  -0.150241  -0.141625  0  3.178947  0
+N  N73  1  0.42079921  0.55094371  0.96555895  1  -0.501926  0  -0.151044  -0.143621  0  3.166755  0
+N  N74  1  0.74809245  0.49792050  0.50214005  1  -1.246688  0  -0.3575  -0.48442  0  3.403097  0
+N  N75  1  0.24729774  0.49931877  0.50185635  1  -1.242969  0  -0.358209  -0.481181  0  3.422383  0
+O  O76  1  0.41816258  0.62819408  0.49218825  1  -1.159479  0  -0.299606  -0.524803  0  2.323438  0
+O  O77  1  0.57179900  0.36757894  0.47834923  1  -1.185043  0  -0.310415  -0.570958  0  2.437256  0
+O  O78  1  0.41848593  0.36315661  0.50822607  1  -1.15713  0  -0.302354  -0.52302  0  2.305891  0
+O  O79  1  0.57238943  0.62580974  0.52261491  1  -1.185096  0  -0.311794  -0.567923  0  2.431565  0
+O  O80  1  0.42456588  0.51497540  0.60617169  1  -1.182796  0  -0.306495  -0.570672  0  2.426983  0
+O  O81  1  0.57081989  0.52259770  0.39704700  1  -1.151588  0  -0.30101  -0.522903  0  2.287014  0
+O  O82  1  0.41863714  0.47816601  0.39620403  1  -1.183908  0  -0.305505  -0.562967  0  2.41517  0
+O  O83  1  0.57654597  0.47011779  0.60526914  1  -1.156121  0  -0.298787  -0.52501  0  2.308482  0
+O  O84  1  0.26846201  0.40549315  0.74432238  1  -1.056244  0  -0.259485  -0.339492  0  2.084616  0
+O  O85  1  0.63168249  0.31125226  0.24608124  1  -1.051628  0  -0.261315  -0.342993  0  2.078519  0
+O  O86  1  0.34919316  0.70577857  0.27364108  1  -1.064314  0  -0.262801  -0.344595  0  2.077946  0
+O  O87  1  0.74636688  0.56332940  0.74331755  1  -1.069801  0  -0.258841  -0.339645  0  2.078149  0
+O  O88  1  0.36507853  0.95303928  0.56488375  1  -1.103906  0  -0.347253  -0.420736  0  2.241532  0
+O  O89  1  0.64690258  0.05561056  0.55917422  1  -1.099238  0  -0.348643  -0.423317  0  2.240291  0
+O  O90  1  0.36202889  0.04384867  0.41736040  1  -1.113381  0  -0.346671  -0.421725  0  2.238119  0
+O  O91  1  0.64133728  0.92928879  0.42077649  1  -1.136913  0  -0.347985  -0.422546  0  2.237221  0
+O  O92  1  0.75250338  0.64738592  0.53841232  1  -1.161437  0  -0.345081  -0.470146  0  2.269515  0
+O  O93  1  0.23969011  0.42842520  0.39166994  1  -1.165228  0  -0.346043  -0.465208  0  2.246313  0
+O  O94  1  0.75364170  0.34847163  0.46592853  1  -1.164728  0  -0.343544  -0.465956  0  2.261709  0
+O  O95  1  0.24755437  0.57309467  0.61091884  1  -1.178677  0  -0.342824  -0.462825  0  2.251101  0