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qmof_database/README.md

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+# Notes
+## MOF Explorer
+See http://materialsproject.org/mofs for an interactive version of the QMOF Database along with additional documentation, which includes background information for how the calculations were run and information on how to properly cite this dataset.
+
+## Pre-requisites
+The instructions for handling the JSON files below assume you have Python installed. If you don't have Python, we recommend installing it via [Anaconda](https://www.anaconda.com). Pymatgen must also be installed, which can be done via `pip install pymatgen` in the command line.
+
+# File Descriptions
+## Tabulated Properties
+The most pertinent properties for each structure are stored in two JSON files:
+- `qmof.json`: Tabulated properties that are for the entire material, such as energies and band gaps, as well as pertinent information about the material.
+- `qmof_structure_data.json`: Pymatgen structure objects containing the PBE-D3(BJ) relaxed structures, which are annotated with site-specific data, such as partial charges.
+
+See the "Parsing the JSON Files" section below for how to parse these files.
+
+In general, we recommend using the JSON files if you are comfortable doing so. Nonetheless, the `qmof.json` is also presented as a `qmof.csv` file, which was generated by running `python scripts/json_to_csv.py`. The `.csv` can be easier to interact with if you prefer to use spreadsheet programs like Excel.
+
+For your convenience, we also provide the DFT-optimized structures as CIFs in a zip folder called `relaxed_structures.zip`, which was made from the `qmof_structure_data.json` file by running `python scripts/make_cifs.py`. If you are running molecular simulations and specifically want DDEC charges written to the `_atom_site_charge` flag in the CIF, set `only_ddec_charge = True` in `make_cifs.py` and run the modified script.
+
+# Parsing the JSON Files
+## Parsing and Understanding `qmof.json`
+Using Python, the `qmof.json` file can be read in as follows:
+```python
+import json
+with open('qmof.json') as f:
+    qmof = json.load(f)
+```
+Each entry in the list `qmof` will contain a dictionary of properties for a given material. If you like to use pandas, you can convert the data to a DataFrame as follows:
+```python
+import pandas as pd
+qmof_df = pd.json_normalize(qmof).set_index('qmof_id')
+```
+Having the data as a pandas DataFrame allows you to do things like `qmof_df.sort_values('info.lcd',ascending=False)` to sort entries by largest cavity diameter or `qmof_df.loc['qmof-8b5bb88']` to retrieve all the tabulated properties for the specified entry. You can also view the `qmof.json` file in a standard text editor if you wish to understand the structure of the file.
+
+For a given entry in `qmof`, the following tabulated properties can be accessed:
+
+`qmof_id`:
+	- A unique identifier for the material (str).
+
+`name`:
+	- The internally used filename (str).
+
+`info`:
+	- `formula`: The chemical formula per unit cell (str).
+	- `formula_reduced`: The reduced (i.e. empirical) formula (str).
+	- `mofid`: The MOFid information.
+		- `mofid`: The MOFid (str).
+		- `mofkey`: The MOFkey (str)..
+		- `smiles_nodes`: SMILES representation of the nodes (list of str).
+		- `smiles_linkers`: SMILES representation of the linkers (list of str).
+		- `smiles`: Concatenated SMILES of the nodes and linkers (str).
+		- `topology`: The topology code (str).
+	- `natoms`: The number of atoms per unit cell (int).
+	- `pld`: The pore-limiting diameter computed using Zeo++, in Å (float).
+	- `lcd`: The largest cavity diameter computed using Zeo++, in Å (float).
+	- `density`: The mass-density, in g/cm^3 (float).
+	- `symmetry`: The symmetry information.
+		- `spacegroup_number`: The spacegroup number.
+		- `spacegroup_crystal`: The crystal system.
+		- `pointgroup`: The point group.
+	- `synthesized`: Whether the material is from an experimental MOF database (bool).
+	- `source`: The source of the initial crystal structure (str).
+	- `doi`: The URL pointing to the source of the crystal structure (str).
+
+`inputs`:
+	`pbe`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the PBE-D3(BJ) level of theory.
+		- `theory`: Level of theory (str).
+		- `pseudopotentials`: VASP 5.4 pseudopotentials used (list of str)
+		- `encut`: The VASP ENCUT parameter (int).
+		- `kpoints`: The k-points used in the calculation (list of ints).
+		- `gamma`: If a gamma-centered k-point grid is specified in the KPOINTS file (bool).
+		- `spin`: If the calculation is spin-polarized (bool).
+	`hle17`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the HLE17 level of theory. Only present for some materials.
+		- Same as `pbe`.
+	`hse06_10hf`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the HSE06* level of theory. Only present for some materials.
+		- Same as `pbe`.
+	`hse06`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the HSE06 level of theory. Only present for some materials.
+		- Same as `pbe`.
+
+`outputs`:
+	`pbe`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the PBE-D3(BJ) level of theory.
+		- `energy_total`: The DFT-computed energy in eV (float).
+		- `energy_vdw`: Only the D3(BJ) contribution to the energy in eV (float).
+		- `energy_elec`: Only the electronic contribution to the energy in eV (float).
+		- `net_magmom`: Absolute value of the overall magnetic moment (float).
+		- `bandgap`: The band gap in eV computed from the Kohn-Sham eigenvalues (float).
+		- `cbm`: The conduction band minimum in eV computed from the Kohn-Sham eigenvalues (float).
+		- `vbm`: The valence band maximum in eV computed from the Kohn-Sham eigenvalues (float).
+		- `directgap`: Whether the band gap is direct, as opposed to indirect (bool).
+		- `bandgap_spins`: The band gap for the up- and down-spin channels (list of floats).
+		- `cbm_spins`: The CBM for the up- and down-spin channels (list of floats).
+		- `vbm_spins`: The VBM for the up- and down-spin channels (list of floats).
+		- `directgap_spins`. Whether the band gap in the up- and down-spin channels is direct, as opposed to indirect (list of bools).
+	`hle17`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the HLE17 level of theory. Only present for some materials.
+		- Same as `pbe`.
+	`hse06_10hf`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the HSE06* level of theory. Only present for some materials.
+		- Same as `pbe`.
+	`hse06`: Calculations carried out on PBE-D3(BJ) optimized geometries with properties presented at the HSE06 level of theory. Only present for some materials.
+		- Same as `pbe`.
+
+With the above information, you could grab the PBE-D3(BJ) energy of qmof-8b5bb88 via `qmof_df.loc['qmof-8b5bb88']['outputs.pbe.energy_total']` or the MOFkey as `qmof_df.loc['qmof-8b5bb88']['info.mofid.mofkey']`.
+
+## Parsing and Understanding `qmof_structure_data.json`
+The `qmof_structure_data.json` can be parsed in a similar way. First, we read in the JSON file:
+```python
+with open('qmof_structure_data.json') as f:
+    struct_data = json.load(f)
+```
+The Pymatgen structures with site-annotated data are now stored in a dictionary format. To convert the structures to the standard object format, the following code can be run:
+```python
+from pymatgen.core import Structure
+qmof_structs = {}
+for entry in struct_data:
+    qmof_structs[entry['qmof_id']] = Structure.from_dict(entry['structure'])
+```
+Note that the above may take a few minutes given the large amount of structure data. Once completed, every entry of `qmof_structs` will be a key-value pair of the format {'qmof_id': Pymatgen structure object}.
+
+The Pymatgen structure object has the usual structure-wide properties, like lattice constants and cell volume. Each site in the Pymatgen structure object also contains site-specific properties, which can be obtained via `.properties`. For instance, carrying out `qmof_structs['qmof-8b5bb88'][0].properties` will list the computed properties for atom index 0 in the selected material.
+
+In general, the list of available site-specific properties may include:
+- DDEC6 sum of bond orders
+- DDEC6 partial atomic charge
+- CM5 partial atomic charge
+- Bader partial atomic charge
+- Magnetic moment (μ_B)
+- DDEC6 atomic spin density
+- Bader atomic spin density
+
+# VASP Files
+Interested in other VASP-computed properties? Check out the documentation made available on the MOF Explorer application of the Materials Project for more details: https://materialsproject.org/mofs.
+
+Raw VASP files can be found at the following NOMAD repositories:
+QMOF Database - PBE: https://dx.doi.org/10.17172/NOMAD/2021.10.10-1
+QMOF Database - HLE17: https://dx.doi.org/10.17172/NOMAD/2021.11.17-3.
+QMOF Database - HSE06*: https://dx.doi.org/10.17172/NOMAD/2021.11.17-2.
+QMOF Database - HSE06: https://dx.doi.org/10.17172/NOMAD/2021.11.17-1.
+
+# Contact
+If you have any issues or questions, please feel free to contact Andrew S. Rosen at [email protected].

qmof_database/relaxed_structures/qmof-04a1fed.cif

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+# generated using pymatgen
+data_ZnH8C18N(O2F)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   13.97538814
+_cell_length_b   15.30425326
+_cell_length_c   16.23638650
+_cell_angle_alpha   90.26729135
+_cell_angle_beta   89.98304145
+_cell_angle_gamma   90.01538327
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH8C18N(O2F)2
+_chemical_formula_sum   'Zn2 H16 C36 N2 O8 F4'
+_cell_volume   3472.64703323
+_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  0.39962579  0.49988051  0.50004201  1  1.292741  0  0.668555  0.816053  0  2.420074  0
+Zn  Zn1  1  0.60049608  0.49992907  0.49996774  1  1.306959  0  0.668225  0.814745  0  2.427082  0
+H  H2  1  0.35482015  0.05825568  0.45316572  1  0.042207  0  0.099845  0.098035  0  1.005743  0
+H  H3  1  0.64346178  0.93903609  0.45401030  1  0.063437  0  0.100336  0.098912  0  1.005233  0
+H  H4  1  0.35477811  0.94150075  0.54683000  1  0.042804  0  0.100013  0.098547  0  1.006049  0
+H  H5  1  0.64345643  0.06085099  0.54600232  1  0.062706  0  0.100469  0.099068  0  1.005429  0
+H  H6  1  0.35366182  0.22103681  0.45432949  1  0.060591  0  0.100792  0.101493  0  1.008843  0
+H  H7  1  0.64211730  0.77603752  0.45593812  1  0.103447  0  0.104244  0.109372  0  0.998875  0
+H  H8  1  0.35360376  0.77871482  0.54569609  1  0.061019  0  0.100837  0.101553  0  1.00837  0
+H  H9  1  0.64211262  0.22385379  0.54406377  1  0.101656  0  0.104186  0.109034  0  0.998183  0
+H  H10  1  0.93152948  0.43204916  0.38267605  1  0.085357  0  0.117436  0.12349  0  0.986214  0
+H  H11  1  0.06850505  0.62677070  0.55942662  1  0.086544  0  0.116171  0.121059  0  0.988211  0
+H  H12  1  0.93147794  0.56780559  0.61728300  1  0.08267  0  0.117505  0.123574  0  0.986285  0
+H  H13  1  0.06846154  0.37308629  0.44054789  1  0.085935  0  0.116353  0.12163  0  0.988372  0
+H  H14  1  0.75243853  0.43538792  0.38783745  1  0.152963  0  0.132759  0.112226  0  0.97086  0
+H  H15  1  0.24775902  0.62082766  0.55692288  1  0.14837  0  0.130952  0.107536  0  0.978655  0
+H  H16  1  0.75239063  0.56446423  0.61211390  1  0.155618  0  0.132916  0.11258  0  0.97047  0
+H  H17  1  0.24772140  0.37898956  0.44309367  1  0.148919  0  0.13105  0.107715  0  0.978715  0
+C  C18  1  0.49682687  0.33015836  0.49931860  1  1.580655  0  0.215377  0.594463  0  4.167093  0
+C  C19  1  0.49683364  0.66966417  0.50069941  1  1.574566  0  0.215217  0.59454  0  4.167988  0
+C  C20  1  0.49920456  0.04807919  0.49965914  1  -0.131845  0  -0.004705  0.074223  0  4.006981  0
+C  C21  1  0.49920000  0.95174196  0.50036257  1  0.012817  0  -0.004587  0.074581  0  4.006443  0
+C  C22  1  0.89519167  0.46148305  0.43532010  1  -0.036544  0  -0.074125  -0.173454  0  3.940365  0
+C  C23  1  0.10486571  0.56988185  0.53370800  1  -0.042832  0  -0.074028  -0.171664  0  3.940183  0
+C  C24  1  0.89516660  0.53835891  0.56464268  1  -0.031309  0  -0.074525  -0.173864  0  3.940162  0
+C  C25  1  0.10484590  0.42995921  0.46627377  1  -0.045442  0  -0.074161  -0.17261  0  3.940891  0
+C  C26  1  0.79581543  0.46310071  0.43731959  1  0.523195  0  0.065811  0.110385  0  3.905907  0
+C  C27  1  0.20422312  0.56758087  0.53241997  1  0.518824  0  0.066211  0.111121  0  3.907727  0
+C  C28  1  0.79578914  0.53674636  0.56263233  1  0.519935  0  0.06573  0.109974  0  3.905799  0
+C  C29  1  0.20420211  0.43223943  0.46758926  1  0.522189  0  0.066192  0.111311  0  3.90841  0
+C  C30  1  0.94715408  0.49993025  0.49997322  1  0.009073  0  0.017074  0.106818  0  3.987977  0
+C  C31  1  0.05281611  0.49993146  0.49997880  1  -0.106292  0  0.017486  0.106826  0  3.987318  0
+C  C32  1  0.50366024  0.49884069  0.33897817  1  1.652862  0  0.219935  0.661342  0  4.246434  0
+C  C33  1  0.50366072  0.50107888  0.66102541  1  1.652325  0  0.219692  0.66061  0  4.248045  0
+C  C34  1  0.41543284  0.49985502  0.95726443  1  0.527571  0  0.098878  0.13581  0  4.075705  0
+C  C35  1  0.58763504  0.50075990  0.04272793  1  0.476245  0  0.09857  0.13676  0  4.075684  0
+C  C36  1  0.41543000  0.49967713  0.04275767  1  0.697066  0  0.098488  0.136241  0  4.075502  0
+C  C37  1  0.58763793  0.50127566  0.95726451  1  0.650601  0  0.098311  0.135789  0  4.077465  0
+C  C38  1  0.50155638  0.50067371  0.91190913  1  0.155655  0  -0.009179  -0.038582  0  4.166319  0
+C  C39  1  0.50152438  0.49994580  0.08809187  1  0.159095  0  -0.008929  -0.03891  0  4.16541  0
+C  C40  1  0.50187745  0.50089679  0.82523566  1  -0.386572  0  -0.040443  -0.035023  0  4.131367  0
+C  C41  1  0.50182508  0.49949672  0.17476899  1  -0.386816  0  -0.040488  -0.034738  0  4.130238  0
+C  C42  1  0.50289986  0.49908715  0.24974582  1  0.169692  0  -0.024618  -0.140734  0  3.914698  0
+C  C43  1  0.50292065  0.50103740  0.75025539  1  0.168879  0  -0.024665  -0.140516  0  3.915561  0
+C  C44  1  0.41747841  0.09438988  0.47447112  1  -0.000912  0  -0.092977  -0.137732  0  3.996647  0
+C  C45  1  0.58029764  0.90401676  0.47555982  1  0.035962  0  -0.092229  -0.137737  0  3.994666  0
+C  C46  1  0.41743802  0.90538252  0.52553261  1  0.007234  0  -0.093349  -0.138941  0  3.996501  0
+C  C47  1  0.58030278  0.09583923  0.52446028  1  0.050587  0  -0.092654  -0.138732  0  3.994018  0
+C  C48  1  0.41673545  0.18520655  0.47439182  1  -0.00764  0  -0.0864  -0.086925  0  4.000607  0
+C  C49  1  0.57966098  0.81312195  0.47585220  1  -0.142592  0  -0.084633  -0.085983  0  3.989569  0
+C  C50  1  0.41670910  0.81456701  0.52562935  1  -0.021545  0  -0.086241  -0.086785  0  3.999369  0
+C  C51  1  0.57965933  0.18672996  0.52416683  1  -0.136766  0  -0.084395  -0.084721  0  3.987836  0
+C  C52  1  0.49778851  0.23240729  0.49920877  1  -0.037293  0  -0.019825  -0.036194  0  3.969335  0
+C  C53  1  0.49776962  0.76740830  0.50081329  1  -0.029026  0  -0.019954  -0.035746  0  3.969085  0
+N  N54  1  0.74711598  0.49993000  0.49997483  1  -1.2652  0  -0.315003  -0.19173  0  3.509425  0
+N  N55  1  0.25295151  0.49989979  0.50001836  1  -1.25669  0  -0.313772  -0.187843  0  3.503796  0
+O  O56  1  0.41712407  0.36772110  0.48452821  1  -1.169482  0  -0.319072  -0.554533  0  2.333157  0
+O  O57  1  0.57565765  0.63085558  0.48565427  1  -1.168284  0  -0.319523  -0.549444  0  2.326153  0
+O  O58  1  0.41712189  0.63205787  0.51553414  1  -1.169372  0  -0.318974  -0.554734  0  2.333235  0
+O  O59  1  0.57566432  0.36899789  0.51432760  1  -1.168985  0  -0.31948  -0.549383  0  2.325989  0
+O  O60  1  0.42407443  0.51397850  0.37409683  1  -1.142321  0  -0.310675  -0.534455  0  2.246946  0
+O  O61  1  0.58399213  0.51630026  0.62691553  1  -1.143745  0  -0.310752  -0.542387  0  2.25981  0
+O  O62  1  0.42406238  0.48584272  0.62598109  1  -1.141982  0  -0.310657  -0.534308  0  2.247282  0
+O  O63  1  0.58399486  0.48357866  0.37301438  1  -1.144312  0  -0.310944  -0.542816  0  2.258645  0
+F  F64  1  0.33121996  0.49902250  0.08324445  1  -0.612521  0  -0.086829  -0.100772  0  1.356562  0
+F  F65  1  0.67186803  0.50216156  0.91675738  1  -0.604464  0  -0.088199  -0.102524  0  1.358552  0
+F  F66  1  0.33123950  0.49938159  0.91680618  1  -0.614033  0  -0.086594  -0.100316  0  1.357108  0
+F  F67  1  0.67184912  0.50119615  0.08322119  1  -0.604155  0  -0.088032  -0.102576  0  1.357469  0

qmof_database/relaxed_structures/qmof-08c77cc.cif

@@ -0,0 +1,171 @@
+# generated using pymatgen
+data_Mn2P2H10C5NO12
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.68010214
+_cell_length_b   14.85547975
+_cell_length_c   14.86206834
+_cell_angle_alpha   89.98418955
+_cell_angle_beta   90.00534553
+_cell_angle_gamma   90.00146982
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Mn2P2H10C5NO12
+_chemical_formula_sum   'Mn8 P8 H40 C20 N4 O48'
+_cell_volume   1254.07081850
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_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  0.01329811  0.70310519  0.66067337  1  1.279631  4.790945  1.687057  4.689  1.119765  4.718136  2.175662  4.557  1.177086  4.758381  2.10499  4.613  0.612958  1.073955  4.677484  2.227919  4.503
+Mn  Mn1  1  0.01354613  0.29685574  0.33950570  1  1.280066  4.786898  1.688567  4.69  1.120082  4.716092  2.177533  4.56  1.177254  4.754906  2.106945  4.614  0.613109  1.074501  4.677851  2.229494  4.508
+Mn  Mn2  1  0.51324188  0.33940114  0.70306935  1  1.279847  -4.786998  1.689143  -4.69  1.119739  -4.71417  2.178525  -4.559  1.177133  -4.755169  2.107652  -4.613  0.612704  1.073918  -4.673341  2.230699  -4.506
+Mn  Mn3  1  0.51366888  0.66068200  0.29702307  1  1.279949  4.788315  1.68837  4.691  1.119573  4.717433  2.177548  4.561  1.176762  4.755643  2.106854  4.615  0.612949  1.074123  4.680334  2.229425  4.51
+Mn  Mn4  1  0.36964837  0.81730495  0.80142295  1  1.313796  -4.799697  1.609794  -4.693  1.151099  -4.730054  2.096024  -4.563  1.210761  -4.770772  2.023385  -4.618  0.617264  1.102894  -4.688894  2.149876  -4.509
+Mn  Mn5  1  0.36978514  0.18262127  0.19843074  1  1.314452  4.797394  1.6117  4.694  1.151848  4.730642  2.098303  4.565  1.211205  4.768273  2.025749  4.619  0.617836  1.104279  4.693496  2.151822  4.514
+Mn  Mn6  1  0.86988004  0.19838418  0.81750498  1  1.314572  -4.796035  1.611671  -4.694  1.151872  -4.727651  2.098423  -4.565  1.211268  -4.766887  2.025812  -4.619  0.617767  1.104222  -4.68895  2.151997  -4.514
+Mn  Mn7  1  0.87019745  0.80158614  0.18245586  1  1.314549  4.79629  1.61106  4.694  1.152065  4.729477  2.097655  4.565  1.211419  4.76699  2.025095  4.619  0.617933  1.104515  4.692543  2.151159  4.514
+P  P8  1  0.50608535  0.79467424  0.57907060  1  1.473072  0.003217  4.805134  0.003  1.300892  0.006088  5.311588  0.005  1.352929  0.004415  5.274413  0.004  0.367312  1.263875  0.007862  5.336592  0.006
+P  P9  1  0.50613201  0.20539067  0.42092399  1  1.474284  0.008486  4.80367  0.007  1.302113  0.015521  5.309939  0.011  1.354131  0.011891  5.272706  0.009  0.367595  1.265132  0.018972  5.335092  0.013
+P  P10  1  0.00606204  0.42081195  0.79464696  1  1.473799  -0.008474  4.805802  -0.007  1.30129  -0.015475  5.312266  -0.011  1.353367  -0.01188  5.275013  -0.009  0.367459  1.264186  -0.018899  5.337428  -0.013
+P  P11  1  0.00646908  0.57917652  0.20547870  1  1.473864  0.008716  4.804976  0.007  1.301304  0.016504  5.311365  0.011  1.353294  0.012338  5.274182  0.009  0.367155  1.264332  0.02061  5.336423  0.013
+P  P12  1  0.86318916  0.72642339  0.87381484  1  1.485615  -0.00582  4.764465  -0.005  1.315484  -0.008506  5.270909  -0.006  1.367784  -0.006713  5.233318  -0.005  0.3829  1.27829  -0.010294  5.29618  -0.007
+P  P13  1  0.86337449  0.27355294  0.12608587  1  1.486734  0.011386  4.763767  0.009  1.316752  0.019214  5.270039  0.013  1.369086  0.014853  5.232423  0.011  0.383409  1.279469  0.023385  5.29541  0.015
+P  P14  1  0.36331791  0.12602879  0.72645792  1  1.486283  -0.011168  4.763136  -0.009  1.316644  -0.019368  5.26909  -0.013  1.368915  -0.014753  5.231478  -0.011  0.383576  1.279508  -0.023868  5.294452  -0.015
+P  P15  1  0.36361936  0.87395524  0.27348570  1  1.48574  0.011238  4.764932  0.009  1.316039  0.019485  5.271194  0.013  1.368334  0.014832  5.23362  0.011  0.383056  1.278869  0.024048  5.296518  0.015
+H  H16  1  0.43895187  0.89479456  0.42562114  1  0.45948  -6.2e-05  0.839162  0.0  0.419863  -2.3e-05  0.915118  0.0  0.432696  -5.4e-05  0.896879  0.0  0.308337  0.410946  1.5e-05  0.927755  0.0
+H  H17  1  0.43861473  0.10523736  0.57435686  1  0.459914  0.000162  0.838427  0.0  0.420004  0.000205  0.914955  0.0  0.432824  0.000175  0.896727  0.0  0.308435  0.411084  0.000237  0.927601  0.0
+H  H18  1  0.93896175  0.57425082  0.89468790  1  0.45959  -8.4e-05  0.838974  0.0  0.419694  -0.000189  0.915437  0.0  0.432526  -0.000134  0.8972  0.0  0.30824  0.410749  -0.00025  0.928118  0.0
+H  H19  1  0.93907981  0.42567780  0.10528489  1  0.459408  -3.2e-05  0.839186  0.0  0.419851  3.4e-05  0.915098  0.0  0.432674  -2.1e-05  0.896869  0.0  0.308381  0.410916  9.8e-05  0.927766  0.0
+H  H20  1  0.81340064  0.68708480  0.46336579  1  0.390719  -0.000434  0.889888  0.001  0.362981  9.1e-05  0.964832  0.002  0.374729  -0.000203  0.951647  0.001  0.305316  0.354481  0.000414  0.974158  0.002
+H  H21  1  0.81347469  0.31292936  0.53674504  1  0.390762  -0.000649  0.890156  -0.001  0.362995  -0.00097  0.965045  -0.001  0.374728  -0.000827  0.951899  -0.001  0.305469  0.354491  -0.001108  0.974385  -0.002
+H  H22  1  0.31332041  0.53678063  0.68722131  1  0.390199  0.000666  0.890131  0.001  0.362731  0.001007  0.964658  0.001  0.374451  0.000858  0.951529  0.001  0.305381  0.354218  0.00115  0.973995  0.002
+H  H23  1  0.31365566  0.46328970  0.31297682  1  0.390949  -0.000459  0.889631  0.001  0.363075  5.4e-05  0.964658  0.002  0.374792  -0.000234  0.951535  0.001  0.305646  0.354583  0.000372  0.973982  0.002
+H  H24  1  0.70059784  0.57979150  0.07511916  1  0.33205  -0.000252  0.8985  0.0  0.308539  -0.000253  0.965098  0.0  0.316853  -0.000276  0.958862  0.0  0.307861  0.3027  -0.000217  0.96946  0.0
+H  H25  1  0.70011079  0.42016966  0.92510595  1  0.331848  0.000264  0.899321  0.0  0.308785  0.000268  0.965175  0.0  0.317112  0.00029  0.958925  0.0  0.307931  0.302934  0.000232  0.969546  0.0
+H  H26  1  0.19998956  0.92519207  0.58004256  1  0.331918  2.7e-05  0.898689  0.0  0.30861  4.8e-05  0.964875  0.0  0.316924  3.8e-05  0.958621  0.0  0.307975  0.302764  6.4e-05  0.969245  0.0
+H  H27  1  0.20006099  0.07493771  0.41998252  1  0.332264  -0.000259  0.898805  0.0  0.308782  -0.000257  0.965194  0.0  0.317102  -0.000282  0.958941  0.0  0.307991  0.302931  -0.000221  0.969574  0.0
+H  H28  1  0.55687640  0.81624277  0.00697182  1  0.380032  0.000333  0.902081  0.001  0.35184  0.000624  0.978764  0.001  0.363893  0.00052  0.965377  0.001  0.30076  0.343062  0.000732  0.988342  0.001
+H  H29  1  0.55697995  0.18369208  0.99288469  1  0.379881  -0.000354  0.902281  -0.001  0.351639  -0.000638  0.979065  -0.001  0.363683  -0.000537  0.965724  -0.001  0.30077  0.342834  -0.000742  0.988714  -0.001
+H  H30  1  0.05690088  0.99273559  0.81630852  1  0.380101  0.00063  0.902045  -0.001  0.351664  0.000261  0.979137  -0.001  0.36371  0.000434  0.965806  -0.001  0.300842  0.34286  5.7e-05  0.988756  -0.001
+H  H31  1  0.05714423  0.00719956  0.18361782  1  0.380752  -0.000647  0.901215  0.001  0.352145  -0.000285  0.97841  0.001  0.364198  -0.000458  0.965081  0.001  0.30097  0.343358  -8e-05  0.988003  0.001
+H  H32  1  0.51441146  0.63441100  0.55332151  1  0.120215  -6.6e-05  0.946207  0.0  0.124278  0.000273  1.005323  0.001  0.128254  6.9e-05  1.002798  0.0  0.126027  0.121399  0.000502  1.007327  0.001
+H  H33  1  0.51463834  0.36566408  0.44671040  1  0.120042  -0.000499  0.946243  0.0  0.124272  -0.000566  1.005298  0.0  0.128216  -0.000548  1.002798  0.0  0.126205  0.12143  -0.000589  1.007318  0.0
+H  H34  1  0.01460006  0.44670035  0.63448813  1  0.12017  0.000369  0.945693  0.0  0.12422  0.000479  1.004904  0.0  0.128122  0.000427  1.002481  0.0  0.126038  0.121395  0.000543  1.006843  0.0
+H  H35  1  0.01477407  0.55330705  0.36565667  1  0.11986  -0.000366  0.946202  0.0  0.124133  3.1e-05  1.005176  0.001  0.128012  -0.000195  1.00278  0.0  0.126015  0.121275  0.000286  1.00715  0.001
+H  H36  1  0.85976235  0.87741191  0.92963247  1  0.121619  0.000358  0.935045  0.0  0.126076  0.000567  0.993398  0.0  0.129548  0.000518  0.991538  0.0  0.127707  0.123569  0.000618  0.994936  0.0
+H  H37  1  0.85984544  0.12256573  0.07025264  1  0.12165  -0.00056  0.935103  0.0  0.126158  -0.000691  0.99337  0.0  0.129598  -0.00065  0.991522  0.0  0.12785  0.123629  -0.000731  0.994942  0.0
+H  H38  1  0.35991681  0.07008611  0.87733633  1  0.121276  0.000349  0.935557  0.0  0.125686  0.0001  0.993973  0.0  0.129098  0.000235  0.992159  0.0  0.127649  0.123162  -5.7e-05  0.995589  -0.001
+H  H39  1  0.36023888  0.92986962  0.12259304  1  0.121269  -0.000341  0.935291  0.0  0.125648  -8.4e-05  0.993639  0.0  0.129097  -0.000224  0.991809  0.0  0.127684  0.123122  7.9e-05  0.995226  0.001
+H  H40  1  0.57814903  0.32855606  0.97194917  1  0.319795  0.000264  0.879266  0.0  0.301106  0.000213  0.941087  0.0  0.308319  0.000235  0.935404  0.0  0.317119  0.29592  0.000187  0.945237  0.0
+H  H41  1  0.57900942  0.67152502  0.02834480  1  0.319676  -0.000289  0.880169  0.0  0.300791  -0.000256  0.942213  0.0  0.308076  -0.00027  0.936454  0.0  0.316939  0.295546  -0.000238  0.946431  0.0
+H  H42  1  0.07836241  0.02795613  0.32842759  1  0.319436  -0.000478  0.880218  0.0  0.300721  -0.000439  0.942042  0.0  0.307941  -0.000485  0.936353  0.0  0.317027  0.295527  -0.000375  0.946197  0.0
+H  H43  1  0.07765377  0.97216773  0.67144835  1  0.319573  0.000453  0.880269  0.0  0.300923  0.000395  0.941919  0.0  0.308132  0.000441  0.936247  0.0  0.317045  0.295747  0.000338  0.946047  0.0
+H  H44  1  0.42757019  0.38655825  0.89202143  1  0.342031  0.000509  0.896832  0.0  0.320471  0.00027  0.957593  0.0  0.328889  0.00037  0.951543  0.0  0.311143  0.314506  0.000167  0.961905  0.0
+H  H45  1  0.42819402  0.61353007  0.10820714  1  0.341741  -0.000505  0.897192  0.0  0.319908  -0.000263  0.958332  0.0  0.328328  -0.000364  0.952278  0.0  0.311122  0.313952  -0.000157  0.962645  0.0
+H  H46  1  0.92743407  0.10784294  0.38634720  1  0.342238  -0.000497  0.895846  0.0  0.320677  -0.00025  0.956685  0.0  0.329096  -0.000353  0.950636  0.0  0.311303  0.314709  -0.000144  0.961011  0.0
+H  H47  1  0.92748819  0.89202027  0.61359759  1  0.342246  -0.000309  0.896095  0.0  0.320309  -2.9e-05  0.957515  0.0  0.32873  -0.000124  0.951474  0.0  0.311273  0.314334  6.5e-05  0.961842  0.0
+H  H48  1  0.53013749  0.44373858  0.07934443  1  0.087375  -0.000213  0.92521  0.0  0.101339  -0.000222  0.98448  0.0  0.102471  -0.000247  0.984206  0.0  0.120173  0.100336  -0.000185  0.984948  0.0
+H  H49  1  0.53054909  0.55635885  0.92088990  1  0.087176  0.000181  0.925522  0.0  0.101042  0.000175  0.984884  0.0  0.102174  0.000202  0.984609  0.0  0.119941  0.100026  0.00014  0.985366  0.0
+H  H50  1  0.03129847  0.92060068  0.44390899  1  0.087727  -0.000195  0.92621  0.0  0.101218  -0.0002  0.985499  0.0  0.102345  -0.000225  0.985231  0.0  0.120329  0.100207  -0.000163  0.986  0.0
+H  H51  1  0.02954865  0.07935576  0.55597398  1  0.087737  0.000147  0.925104  0.0  0.101562  0.000153  0.984556  0.0  0.102698  0.000164  0.984264  0.0  0.120224  0.100548  0.000151  0.98503  0.0
+H  H52  1  0.25304433  0.42674164  0.02837844  1  0.093716  2e-05  0.965038  0.0  0.10366  3.7e-05  1.028203  0.0  0.105298  1.9e-05  1.027536  0.0  0.115458  0.102383  6.6e-05  1.028835  0.0
+H  H53  1  0.25352018  0.57360072  0.97178583  1  0.093658  -1.8e-05  0.964553  0.0  0.103641  -4.5e-05  1.027579  0.0  0.105278  -2.3e-05  1.026906  0.0  0.115512  0.102363  -7.6e-05  1.028215  0.0
+H  H54  1  0.75375864  0.97110526  0.42645260  1  0.093515  -2.6e-05  0.965385  0.0  0.103033  -3.5e-05  1.028601  0.0  0.104675  -4.6e-05  1.027888  0.0  0.115026  0.101765  -1.3e-05  1.029243  0.0
+H  H55  1  0.75258707  0.02824129  0.57298662  1  0.093844  -2.8e-05  0.964822  0.0  0.104111  -3.6e-05  1.027641  0.0  0.105736  -2.3e-05  1.026974  0.0  0.115567  0.102846  -5.9e-05  1.028255  0.0
+C  C56  1  0.48243847  0.69199103  0.50815159  1  -0.22154  -0.000292  3.683834  0.0  -0.224467  0.001309  3.944314  0.001  -0.230931  0.000559  3.947456  0.001  -0.010943  -0.220212  0.002063  3.942318  0.002
+C  C57  1  0.48261424  0.30807835  0.49186703  1  -0.221013  -0.000113  3.681759  0.0  -0.224243  -0.000699  3.94254  0.0  -0.230636  -0.00052  3.945586  0.0  -0.011108  -0.220172  -0.000862  3.94082  0.0
+C  C58  1  0.98247827  0.49184911  0.69203125  1  -0.221061  0.000107  3.682036  0.0  -0.223992  0.000745  3.942551  0.0  -0.230447  0.000538  3.945772  0.0  -0.010755  -0.219752  0.000936  3.940501  0.0
+C  C59  1  0.98277654  0.50814791  0.30810529  1  -0.220641  0.00173  3.682249  0.002  -0.223864  0.003814  3.943088  0.004  -0.230259  0.002503  3.946185  0.003  -0.010974  -0.219615  0.005188  3.941071  0.004
+C  C60  1  0.23983729  0.68087621  0.46746930  1  0.701996  0.005642  3.835364  0.007  0.640472  0.011538  4.140169  0.012  0.676295  0.008551  4.132388  0.009  0.230465  0.615249  0.01467  4.145118  0.014
+C  C61  1  0.24002696  0.31920888  0.53253101  1  0.702156  -0.001472  3.833665  -0.001  0.640422  -0.0026  4.138745  -0.002  0.676286  -0.002073  4.130958  -0.001  0.230863  0.615137  -0.003169  4.143742  -0.002
+C  C62  1  0.73988755  0.53253203  0.68087866  1  0.702107  0.001387  3.834702  0.001  0.640558  0.002501  4.139381  0.002  0.676455  0.00199  4.131566  0.001  0.230813  0.615224  0.003046  4.144375  0.002
+C  C63  1  0.74016647  0.46745042  0.31920593  1  0.701159  0.005749  3.834943  0.007  0.639414  0.01185  4.140083  0.012  0.67524  0.008696  4.132304  0.009  0.230181  0.614177  0.015204  4.145035  0.014
+C  C64  1  0.88953483  0.81233586  0.96333056  1  -0.215368  0.001876  3.664208  0.002  -0.219867  0.002799  3.923565  0.002  -0.226507  0.002185  3.927256  0.002  -0.007322  -0.215669  0.003455  3.921525  0.002
+C  C65  1  0.88964230  0.18763602  0.03654420  1  -0.216194  0.000698  3.664421  0.001  -0.220568  0.000384  3.923696  0.001  -0.227088  0.000332  3.927249  0.001  -0.007716  -0.21639  0.000447  3.921732  0.001
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qmof_database/relaxed_structures/qmof-0e1dfe7.cif

@@ -0,0 +1,341 @@
+# generated using pymatgen
+data_Ni3H18C34(O5F6)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.05830172
+_cell_length_b   16.24968577
+_cell_length_c   31.81699327
+_cell_angle_alpha   89.99973594
+_cell_angle_beta   89.99990670
+_cell_angle_gamma   99.54882194
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ni3H18C34(O5F6)2
+_chemical_formula_sum   'Ni12 H72 C136 O40 F48'
+_cell_volume   3598.69405194
+_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
+Ni  Ni0  1  0.25814987  0.40076412  0.93023226  1  1.192291  1.584591  0.60407  0.939681  1.770406  2.254509  1.57
+Ni  Ni1  1  0.26514448  0.61926895  0.06656114  1  1.207838  1.596165  0.654477  1.006007  1.757545  2.232636  1.558
+Ni  Ni2  1  0.74185525  0.09923638  0.43023273  1  1.192327  1.5846  0.60408  0.939749  1.770414  2.254559  1.57
+Ni  Ni3  1  0.73486105  0.88073361  0.56656085  1  1.207938  1.596164  0.654483  1.006008  1.757546  2.232565  1.558
+Ni  Ni4  1  0.74185685  0.59923739  0.06976722  1  1.192237  1.584592  0.604083  0.939718  1.770405  2.254505  1.57
+Ni  Ni5  1  0.73486532  0.38073319  0.93343929  1  1.20789  1.596163  0.654472  1.00603  1.757543  2.23258  1.558
+Ni  Ni6  1  0.25814840  0.90076451  0.56976863  1  1.19228  1.584594  0.604061  0.939673  1.770406  2.254618  1.57
+Ni  Ni7  1  0.26513621  0.11926541  0.43343895  1  1.207914  1.596164  0.65447  1.006008  1.757546  2.232562  1.558
+Ni  Ni8  1  0.00000292  0.50000049  0.00000098  1  1.224546  1.606214  0.62182  1.024003  1.796726  2.251872  1.594
+Ni  Ni9  1  0.00000166  0.99999852  0.50000019  1  1.224635  1.606213  0.621823  1.024007  1.796721  2.251868  1.594
+Ni  Ni10  1  0.50000126  0.49999978  0.00000058  1  1.20427  1.612448  0.59755  1.001047  1.809769  2.206551  1.6
+Ni  Ni11  1  0.50000048  0.99999906  0.50000041  1  1.204219  1.612452  0.597532  1.00101  1.809776  2.20664  1.6
+H  H12  1  0.15796801  0.76896528  0.00835875  1  0.10531  0.000125  0.109489  0.117415  -7.7e-05  1.008419  0.0
+H  H13  1  0.05373799  0.88633482  0.97048066  1  0.062262  0.000139  0.101861  0.111507  3.9e-05  1.004724  0.0
+H  H14  1  0.21628580  0.78383338  0.85291936  1  0.056748  0.000145  0.093132  0.102456  3e-05  1.043986  0.0
+H  H15  1  0.33967877  0.67313599  0.89182540  1  0.100835  0.00029  0.105325  0.112692  0.000149  1.013897  0.0
+H  H16  1  0.57197620  0.49964993  0.92110740  1  0.604133  0.001838  0.30133  0.385791  0.002588  0.928089  0.003
+H  H17  1  0.79418658  0.61105572  0.99381617  1  0.619863  0.000198  0.309715  0.405453  0.000914  0.880706  0.001
+H  H18  1  0.86818033  0.05517845  0.90458054  1  0.085568  0.000201  0.095676  0.099565  5.6e-05  1.039157  0.0
+H  H19  1  0.03084680  0.19142657  0.93099535  1  0.101564  1.2e-05  0.107762  0.115225  -0.000189  1.022005  0.0
+H  H20  1  0.57072624  0.10263093  0.93250775  1  0.053376  0.000318  0.104855  0.106839  0.000118  1.002894  0.0
+H  H21  1  0.40704965  0.96287083  0.91003796  1  0.075764  8.5e-05  0.094489  0.100949  2e-05  1.039043  0.0
+H  H22  1  0.24457436  0.38239921  0.09401090  1  0.091473  0.000204  0.108473  0.11553  5e-06  0.994369  0.0
+H  H23  1  0.42223044  0.33211545  0.15162040  1  0.088596  6.7e-05  0.093801  0.098086  -8e-06  1.054408  0.0
+H  H24  1  0.08474732  0.44535885  0.24134596  1  0.101122  0.000131  0.101801  0.113735  2.9e-05  1.006979  0.0
+H  H25  1  0.90493372  0.49592452  0.18240901  1  0.096645  0.000121  0.102974  0.112628  4e-06  1.012707  0.0
+H  H26  1  0.03705092  0.26715167  0.23514163  1  0.081249  8.1e-05  0.096251  0.105785  3.8e-05  1.028335  0.0
+H  H27  1  0.85258048  0.18830480  0.29286451  1  0.138645  0.000263  0.104989  0.114744  0.000167  0.999851  0.0
+H  H28  1  0.29682467  0.28673684  0.38051419  1  0.137327  0.000294  0.101963  0.109408  0.000265  1.06301  0.0
+H  H29  1  0.47668387  0.36831871  0.32417625  1  0.107939  6.8e-05  0.097053  0.107128  1.3e-05  1.021447  0.0
+H  H30  1  0.84203788  0.73103348  0.50835626  1  0.10543  0.000125  0.109506  0.11743  -7.7e-05  1.008449  0.0
+H  H31  1  0.94626922  0.61366502  0.47047757  1  0.06202  0.000139  0.101876  0.11154  3.9e-05  1.004726  0.0
+H  H32  1  0.78371279  0.71616762  0.35291797  1  0.057071  0.000145  0.093154  0.102533  3e-05  1.044041  0.0
+H  H33  1  0.66031251  0.82686151  0.39182349  1  0.101008  0.00029  0.105329  0.112708  0.000149  1.013857  0.0
+H  H34  1  0.42802760  0.00035066  0.42110822  1  0.60407  0.001838  0.301324  0.38579  0.002588  0.928181  0.003
+H  H35  1  0.20581708  0.88894638  0.49381836  1  0.619927  0.000198  0.309722  0.405461  0.000914  0.8808  0.001
+H  H36  1  0.13182179  0.44482479  0.40457697  1  0.085587  0.000201  0.095699  0.099575  5.6e-05  1.039146  0.0
+H  H37  1  0.96916118  0.30857766  0.43099085  1  0.101682  1.2e-05  0.10775  0.11509  -0.000189  1.022144  0.0
+H  H38  1  0.42928051  0.39737017  0.43250670  1  0.053467  0.000318  0.104849  0.106801  0.000118  1.002937  0.0
+H  H39  1  0.59295445  0.53713085  0.41003675  1  0.075785  8.5e-05  0.094494  0.100964  2e-05  1.038963  0.0
+H  H40  1  0.75542384  0.11760273  0.59401217  1  0.091515  0.000204  0.108476  0.115538  5e-06  0.99441  0.0
+H  H41  1  0.57776498  0.16788405  0.65162098  1  0.088354  6.7e-05  0.093786  0.09804  -8e-06  1.05448  0.0
+H  H42  1  0.91524901  0.05464102  0.74134701  1  0.10108  0.000131  0.101782  0.113695  2.9e-05  1.007053  0.0
+H  H43  1  0.09506799  0.00407717  0.68241110  1  0.096655  0.000121  0.102969  0.112633  4e-06  1.012677  0.0
+H  H44  1  0.96294997  0.23284888  0.73514318  1  0.081312  8.1e-05  0.096198  0.105621  3.8e-05  1.028468  0.0
+H  H45  1  0.14742260  0.31169518  0.79286648  1  0.13855  0.000263  0.104975  0.114714  0.000167  0.999834  0.0
+H  H46  1  0.70317695  0.21326103  0.88051651  1  0.137243  0.000294  0.102022  0.109525  0.000265  1.062866  0.0
+H  H47  1  0.52331935  0.13168220  0.82417788  1  0.10819  6.8e-05  0.097059  0.107119  1.4e-05  1.02146  0.0
+H  H48  1  0.84203042  0.23103312  0.99164230  1  0.105369  0.000125  0.109491  0.11741  -7.7e-05  1.008412  0.0
+H  H49  1  0.94626304  0.11366295  0.02952040  1  0.06222  0.000139  0.101857  0.111481  3.9e-05  1.004786  0.0
+H  H50  1  0.78372303  0.21616625  0.14708170  1  0.056667  0.000145  0.09312  0.102437  3e-05  1.043995  0.0
+H  H51  1  0.66032059  0.32686116  0.10817691  1  0.101039  0.00029  0.105317  0.112662  0.000149  1.013956  0.0
+H  H52  1  0.42802696  0.50034971  0.07889302  1  0.604557  0.001839  0.301326  0.385752  0.002589  0.928143  0.003
+H  H53  1  0.20581824  0.38894454  0.00618362  1  0.619867  0.000198  0.309717  0.405448  0.000914  0.880749  0.001
+H  H54  1  0.13181576  0.94482119  0.09542114  1  0.08559  0.000201  0.09568  0.099604  5.6e-05  1.03907  0.0
+H  H55  1  0.96914410  0.80857433  0.06900602  1  0.101731  1.2e-05  0.10771  0.115191  -0.000189  1.022046  0.0
+H  H56  1  0.42926701  0.89736872  0.06749299  1  0.053336  0.000318  0.104883  0.106826  0.000118  1.002876  0.0
+H  H57  1  0.59294691  0.03713007  0.08996310  1  0.075602  8.5e-05  0.094457  0.100933  2e-05  1.039024  0.0
+H  H58  1  0.75542645  0.61760168  0.90598826  1  0.091488  0.000204  0.108451  0.115488  5e-06  0.994421  0.0
+H  H59  1  0.57776160  0.66788108  0.84837909  1  0.088148  6.7e-05  0.093806  0.098079  -8e-06  1.054467  0.0
+H  H60  1  0.91524686  0.55463955  0.75865321  1  0.101113  0.000131  0.1018  0.113722  2.9e-05  1.007008  0.0
+H  H61  1  0.09506661  0.50407513  0.81758953  1  0.096644  0.000121  0.102955  0.112626  4e-06  1.012666  0.0
+H  H62  1  0.96294047  0.73285049  0.76485879  1  0.081261  8.1e-05  0.09621  0.105743  3.8e-05  1.028344  0.0
+H  H63  1  0.14741281  0.81169860  0.70713592  1  0.138902  0.000263  0.104979  0.114735  0.000167  0.999822  0.0
+H  H64  1  0.70318177  0.71326030  0.61948529  1  0.137315  0.000294  0.102008  0.109545  0.000265  1.062912  0.0
+H  H65  1  0.52332258  0.63167843  0.67582292  1  0.108276  6.8e-05  0.097084  0.107154  1.3e-05  1.021489  0.0
+H  H66  1  0.15796718  0.26896741  0.49164259  1  0.105369  0.000125  0.10948  0.117398  -7.7e-05  1.008448  0.0
+H  H67  1  0.05372970  0.38633463  0.52952066  1  0.06199  0.000139  0.101868  0.111524  3.9e-05  1.004769  0.0
+H  H68  1  0.21628236  0.28383328  0.64708057  1  0.05672  0.000145  0.093114  0.102477  3e-05  1.043979  0.0
+H  H69  1  0.33968688  0.17313938  0.60817600  1  0.100815  0.00029  0.105332  0.11274  0.000149  1.013851  0.0
+H  H70  1  0.57197746  0.99965023  0.57889220  1  0.604072  0.001838  0.301326  0.385806  0.002588  0.928094  0.003
+H  H71  1  0.79418726  0.11105263  0.50618301  1  0.619923  0.000198  0.309698  0.40548  0.000914  0.880793  0.001
+H  H72  1  0.86818116  0.55517797  0.59542095  1  0.085542  0.000201  0.095655  0.099525  5.6e-05  1.039157  0.0
+H  H73  1  0.03084627  0.69142572  0.56900706  1  0.101685  1.2e-05  0.107727  0.115135  -0.000189  1.022077  0.0
+H  H74  1  0.57072621  0.60263134  0.56749373  1  0.053399  0.000318  0.10487  0.106848  0.000118  1.002907  0.0
+H  H75  1  0.40704944  0.46287067  0.58996305  1  0.07578  8.5e-05  0.094474  0.100941  2e-05  1.039013  0.0
+H  H76  1  0.24457224  0.88239692  0.40598731  1  0.091413  0.000204  0.108459  0.115514  5e-06  0.994464  0.0
+H  H77  1  0.42223797  0.83211871  0.34837881  1  0.088153  6.7e-05  0.093793  0.0981  -8e-06  1.054455  0.0
+H  H78  1  0.08475488  0.94536049  0.25865216  1  0.101067  0.000131  0.101777  0.113721  2.9e-05  1.007019  0.0
+H  H79  1  0.90493234  0.99592247  0.31758838  1  0.096643  0.000121  0.102951  0.112566  4e-06  1.012766  0.0
+H  H80  1  0.03705319  0.76715076  0.26485724  1  0.0813  8.2e-05  0.096232  0.105692  3.8e-05  1.028423  0.0
+H  H81  1  0.85258198  0.68830446  0.20713363  1  0.138582  0.000263  0.104964  0.114704  0.000167  0.999784  0.0
+H  H82  1  0.29682597  0.78673798  0.11948486  1  0.137271  0.000294  0.102008  0.109475  0.000265  1.062978  0.0
+H  H83  1  0.47668029  0.86831931  0.17582255  1  0.10827  6.8e-05  0.097058  0.107131  1.3e-05  1.021532  0.0
+C  C84  1  0.30760741  0.64245063  0.97618634  1  1.525362  0.007247  0.229124  0.596884  0.005644  4.112552  0.003
+C  C85  1  0.25695194  0.71423394  0.95236283  1  -0.029763  0.010687  -0.015734  -0.031034  0.006459  3.966177  0.008
+C  C86  1  0.17384313  0.77406297  0.97437931  1  -0.022547  0.005114  -0.078516  -0.070319  0.002895  3.935151  0.003
+C  C87  1  0.11316019  0.83909607  0.95288130  1  0.039363  -0.000799  -0.091608  -0.128893  -0.001118  3.968424  -0.001
+C  C88  1  0.12311045  0.84306964  0.90879165  1  -0.120206  0.005565  -0.01307  0.089332  0.003052  3.945175  0.003
+C  C89  1  0.20618968  0.78320818  0.88697129  1  -0.010543  -0.000519  -0.096024  -0.137389  -0.000833  3.969254  0.0
+C  C90  1  0.27716078  0.72032321  0.90878265  1  0.028883  0.005089  -0.083581  -0.08049  0.002836  3.955457  0.003
+C  C91  1  0.03521081  0.91307290  0.88766671  1  0.079771  1.6e-05  -0.010086  -0.26785  -9.5e-05  3.844952  0.0
+C  C92  1  0.07017511  0.91769566  0.83925954  1  1.717318  0.000208  0.301503  0.677022  0.000127  3.974645  0.0
+C  C93  1  0.81277612  0.89195729  0.89523456  1  1.703666  0.000249  0.304641  0.673623  0.000148  3.95892  0.0
+C  C94  1  0.12568761  0.99849507  0.90562869  1  -0.070123  0.003688  -0.015809  0.08442  0.002028  3.947585  0.002
+C  C95  1  0.02090747  0.06353510  0.91165143  1  -0.065139  9.8e-05  -0.09683  -0.13714  -0.000219  3.990606  0.0
+C  C96  1  0.11214979  0.14086916  0.92603201  1  -0.036197  0.003964  -0.082879  -0.080251  0.002174  3.946788  0.003
+C  C97  1  0.31102048  0.15628562  0.93287326  1  0.023188  0.010229  -0.012775  -0.02258  0.006057  3.949722  0.008
+C  C98  1  0.41623371  0.09141207  0.92695384  1  0.075482  0.003191  -0.079325  -0.078629  0.001672  3.957858  0.002
+C  C99  1  0.32378962  0.01300614  0.91410704  1  -0.09326  -0.000425  -0.09264  -0.127034  -0.000648  3.961876  0.0
+C  C100  1  0.40205013  0.24380302  0.94333988  1  1.573286  0.006939  0.22287  0.596083  0.005512  4.160735  0.004
+C  C101  1  0.96945152  0.48038656  0.09893224  1  1.527666  0.008281  0.212492  0.568463  0.006918  4.188272  0.005
+C  C102  1  0.06557756  0.44418247  0.13443863  1  -0.043058  0.008332  -0.018708  -0.03885  0.005054  3.994106  0.006
+C  C103  1  0.21071069  0.39718566  0.12630810  1  -0.015782  0.005318  -0.084152  -0.081454  0.002905  3.958813  0.003
+C  C104  1  0.31075704  0.36817535  0.15925026  1  -0.029474  -0.000861  -0.095499  -0.126988  -0.001167  3.971412  -0.001
+C  C105  1  0.26914725  0.38573473  0.20103295  1  -0.058346  0.005649  -0.011454  0.091867  0.00309  3.937705  0.004
+C  C106  1  0.12076252  0.43146653  0.20909182  1  -0.012762  -0.00064  -0.088032  -0.12415  -0.000914  3.947863  -0.001
+C  C107  1  0.01920934  0.46007270  0.17612986  1  -0.012582  0.005087  -0.080236  -0.074488  0.002818  3.942442  0.003
+C  C108  1  0.39076582  0.36315159  0.23807102  1  0.053612  1.8e-05  -0.010483  -0.272533  -6.3e-05  3.850785  0.0
+C  C109  1  0.51970246  0.29748714  0.22556141  1  1.707206  3.3e-05  0.303707  0.673975  1.2e-05  3.962718  0.0
+C  C110  1  0.52339513  0.44645148  0.25068994  1  1.728868  0.000302  0.302484  0.675373  0.00019  3.973463  0.0
+C  C111  1  0.26971782  0.32357892  0.27530245  1  -0.139509  2e-06  -0.016052  0.083645  -9.9e-05  3.942339  0.0
+C  C112  1  0.09344979  0.27244088  0.26702647  1  0.043647  0.000454  -0.092555  -0.125393  0.000196  3.967246  0.0
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+O  O230  1  0.54970725  0.89090284  0.46711590  1  -1.118549  0.093469  -0.268835  -0.482948  0.051145  2.275201  0.085
+O  O231  1  0.81415906  0.88235145  0.50655579  1  -1.129917  0.12726  -0.31782  -0.604889  0.06735  2.53697  0.112
+O  O232  1  0.70663899  0.20975380  0.45922749  1  -1.153  0.052885  -0.314622  -0.555802  0.027758  2.340668  0.045
+O  O233  1  0.41989610  0.23396237  0.43381751  1  -1.142415  0.097466  -0.304427  -0.559878  0.052386  2.372089  0.086
+O  O234  1  0.92504368  0.00134206  0.56565416  1  -1.156451  0.09609  -0.316671  -0.621158  0.052917  2.506471  0.083
+O  O235  1  0.20016689  0.00584833  0.60299251  1  -1.129519  0.0796  -0.286095  -0.500413  0.043397  2.289277  0.071
+O  O236  1  0.22794989  0.33778197  0.87004029  1  -1.131268  0.067179  -0.292092  -0.501858  0.036886  2.161265  0.06
+O  O237  1  0.96524700  0.33663789  0.90822887  1  -1.164653  0.082856  -0.31902  -0.605428  0.046942  2.436455  0.07
+O  O238  1  0.46357056  0.04933326  0.43900331  1  -1.120035  0.214419  -0.546903  -0.860547  0.119889  2.421818  0.191
+O  O239  1  0.22280885  0.94129574  0.50951683  1  -1.137398  0.197066  -0.552129  -0.858587  0.110929  2.375335  0.178
+O  O240  1  0.54970411  0.39090137  0.03288533  1  -1.118607  0.093457  -0.268839  -0.482975  0.051139  2.27527  0.085
+O  O241  1  0.81416103  0.38235356  0.99344463  1  -1.129798  0.127274  -0.317787  -0.604919  0.067359  2.536873  0.112
+O  O242  1  0.70663290  0.70975635  0.04077127  1  -1.152908  0.052884  -0.31456  -0.555724  0.027758  2.340619  0.045
+O  O243  1  0.41988828  0.73396093  0.06618445  1  -1.142563  0.097468  -0.304398  -0.559861  0.052386  2.372228  0.086
+O  O244  1  0.92504318  0.50134448  0.93434649  1  -1.156408  0.09609  -0.316742  -0.621361  0.052918  2.506481  0.083
+O  O245  1  0.20016985  0.50584799  0.89700713  1  -1.129546  0.079598  -0.286138  -0.500527  0.043396  2.289222  0.071
+O  O246  1  0.22794917  0.83778177  0.62995982  1  -1.131501  0.067182  -0.292094  -0.501873  0.036888  2.161154  0.06
+O  O247  1  0.96523893  0.83663995  0.59177317  1  -1.164405  0.082855  -0.319085  -0.605471  0.04694  2.436322  0.07
+O  O248  1  0.46356231  0.54933062  0.06099749  1  -1.120508  0.214419  -0.54695  -0.860538  0.119888  2.421742  0.191
+O  O249  1  0.22281107  0.44129476  0.99048492  1  -1.137332  0.197074  -0.552118  -0.858562  0.110933  2.375267  0.178
+O  O250  1  0.45029640  0.10909805  0.53288327  1  -1.118549  0.093466  -0.268826  -0.482987  0.051144  2.275155  0.085
+O  O251  1  0.18583703  0.11764820  0.49344495  1  -1.129887  0.127264  -0.317806  -0.604928  0.067353  2.536927  0.112
+O  O252  1  0.29337174  0.79024708  0.54077262  1  -1.153076  0.05288  -0.314597  -0.555804  0.027754  2.340913  0.045
+O  O253  1  0.58011463  0.76603851  0.56618354  1  -1.142362  0.097478  -0.304394  -0.559877  0.052391  2.372074  0.086
+O  O254  1  0.07496017  0.99865571  0.43434532  1  -1.156444  0.096086  -0.316765  -0.621352  0.052915  2.506461  0.083
+O  O255  1  0.79983157  0.99415381  0.39700760  1  -1.129494  0.079606  -0.286096  -0.500527  0.043401  2.289175  0.071
+O  O256  1  0.77205848  0.66222016  0.12995982  1  -1.131522  0.067168  -0.292229  -0.502043  0.036881  2.161417  0.06
+O  O257  1  0.03476231  0.66336299  0.09177124  1  -1.164474  0.082858  -0.319032  -0.605417  0.046941  2.436378  0.07
+O  O258  1  0.53643167  0.95066763  0.56099743  1  -1.120063  0.214419  -0.546918  -0.860574  0.11989  2.421721  0.191
+O  O259  1  0.77719265  0.05870328  0.49048360  1  -1.137384  0.197073  -0.552053  -0.858545  0.110932  2.375315  0.178
+F  F260  1  0.97838317  0.84886763  0.81854977  1  -0.618952  8.7e-05  -0.096156  -0.206014  3.6e-05  1.351006  0.0
+F  F261  1  0.26076209  0.92453335  0.83044377  1  -0.618853  3.1e-05  -0.092272  -0.19775  5e-06  1.360152  0.0
+F  F262  1  0.00867476  0.98492221  0.82187568  1  -0.612973  3.5e-05  -0.098313  -0.197764  7e-06  1.342288  0.0
+F  F263  1  0.74577504  0.80987918  0.88808691  1  -0.615289  0.000124  -0.093528  -0.198419  4.8e-05  1.360164  0.0
+F  F264  1  0.70921489  0.93603535  0.87005836  1  -0.610212  7.2e-05  -0.093563  -0.201046  2.7e-05  1.340609  0.0
+F  F265  1  0.76562632  0.90808999  0.93566263  1  -0.618617  3.2e-05  -0.092392  -0.198705  0.0  1.311338  0.0
+F  F266  1  0.66318569  0.32829222  0.19796195  1  -0.623589  4.3e-05  -0.090829  -0.20492  6e-06  1.352472  0.0
+F  F267  1  0.41293917  0.22965282  0.20719145  1  -0.615363  3.8e-05  -0.093946  -0.195055  1.3e-05  1.339032  0.0
+F  F268  1  0.60744408  0.26923707  0.25930220  1  -0.61642  2.2e-05  -0.088439  -0.193578  -6e-06  1.363278  0.0
+F  F269  1  0.67882083  0.43389122  0.27377885  1  -0.612655  8.8e-05  -0.097989  -0.21112  3.6e-05  1.372472  0.0
+F  F270  1  0.42451973  0.49571838  0.27365971  1  -0.620289  3.6e-05  -0.093284  -0.194  7e-06  1.330279  0.0
+F  F271  1  0.59371654  0.49154651  0.21636420  1  -0.617683  0.000106  -0.092998  -0.197388  2.8e-05  1.329009  0.0
+F  F272  1  0.02161442  0.65113745  0.31854599  1  -0.618747  8.7e-05  -0.09609  -0.205924  3.6e-05  1.350787  0.0
+F  F273  1  0.73923346  0.57547036  0.33044210  1  -0.618884  3.2e-05  -0.092233  -0.197705  5e-06  1.360313  0.0
+F  F274  1  0.99131664  0.51508160  0.32187155  1  -0.612849  3.5e-05  -0.098345  -0.197769  7e-06  1.342239  0.0
+F  F275  1  0.25422534  0.69012708  0.38808390  1  -0.615151  0.000124  -0.093558  -0.198456  4.8e-05  1.360217  0.0
+F  F276  1  0.29078877  0.56397172  0.37005185  1  -0.609914  7.2e-05  -0.093574  -0.201093  2.7e-05  1.340697  0.0
+F  F277  1  0.23438244  0.59190955  0.43565702  1  -0.618702  3.3e-05  -0.092421  -0.198732  1e-06  1.311298  0.0
+F  F278  1  0.33680832  0.17171182  0.69796418  1  -0.623491  4.3e-05  -0.090915  -0.204969  6e-06  1.352294  0.0
+F  F279  1  0.58706036  0.27034738  0.70719148  1  -0.61524  3.8e-05  -0.093952  -0.19505  1.3e-05  1.339094  0.0
+F  F280  1  0.39256082  0.23076698  0.75930365  1  -0.61605  2.2e-05  -0.088447  -0.19355  -6e-06  1.363354  0.0
+F  F281  1  0.32118153  0.06611019  0.77378228  1  -0.612704  8.8e-05  -0.09798  -0.211126  3.6e-05  1.372498  0.0
+F  F282  1  0.57548239  0.00428241  0.77366193  1  -0.620344  3.6e-05  -0.093343  -0.19409  7e-06  1.330298  0.0
+F  F283  1  0.40627961  0.00845610  0.71636710  1  -0.617714  0.000106  -0.09304  -0.197471  2.8e-05  1.329036  0.0
+F  F284  1  0.02161858  0.15113201  0.18145191  1  -0.618859  8.7e-05  -0.096122  -0.205964  3.6e-05  1.351016  0.0
+F  F285  1  0.73923634  0.07546504  0.16955791  1  -0.618773  3.2e-05  -0.092296  -0.197772  5e-06  1.360135  0.0
+F  F286  1  0.99132840  0.01507743  0.17812663  1  -0.612922  3.5e-05  -0.098255  -0.19776  7e-06  1.342285  0.0
+F  F287  1  0.25422716  0.19011796  0.11191383  1  -0.615217  0.000124  -0.093544  -0.198399  4.8e-05  1.360127  0.0
+F  F288  1  0.29078448  0.06396180  0.12994301  1  -0.609896  7.2e-05  -0.093577  -0.201053  2.7e-05  1.34062  0.0
+F  F289  1  0.23437446  0.09190715  0.06433874  1  -0.618559  3.2e-05  -0.092407  -0.198733  0.0  1.311297  0.0
+F  F290  1  0.33680828  0.67170931  0.80203659  1  -0.623563  4.3e-05  -0.090848  -0.204928  6e-06  1.352373  0.0
+F  F291  1  0.58705549  0.77034683  0.79280772  1  -0.615304  3.8e-05  -0.093944  -0.195017  1.3e-05  1.339026  0.0
+F  F292  1  0.39255459  0.73076195  0.74069602  1  -0.616525  2.2e-05  -0.088444  -0.193583  -6e-06  1.363372  0.0
+F  F293  1  0.32117266  0.56610905  0.72622126  1  -0.612711  8.8e-05  -0.098024  -0.211125  3.6e-05  1.372365  0.0
+F  F294  1  0.57547873  0.50428376  0.72633821  1  -0.620288  3.6e-05  -0.093298  -0.193977  7e-06  1.330298  0.0
+F  F295  1  0.40628662  0.50845313  0.78363529  1  -0.617643  0.000106  -0.092959  -0.197324  2.8e-05  1.329075  0.0
+F  F296  1  0.97838097  0.34886407  0.68145192  1  -0.618692  8.7e-05  -0.096046  -0.205887  3.6e-05  1.350872  0.0
+F  F297  1  0.26076379  0.42452866  0.66955675  1  -0.618888  3.1e-05  -0.092323  -0.197781  5e-06  1.36011  0.0
+F  F298  1  0.00867851  0.48491930  0.67812667  1  -0.612845  3.5e-05  -0.098261  -0.19768  7e-06  1.34227  0.0
+F  F299  1  0.74577337  0.30987568  0.61191307  1  -0.61538  0.000124  -0.093557  -0.198496  4.8e-05  1.360024  0.0
+F  F300  1  0.70921160  0.43603167  0.62994480  1  -0.610277  7.2e-05  -0.093598  -0.201096  2.7e-05  1.340537  0.0
+F  F301  1  0.76561744  0.40809259  0.56433995  1  -0.618716  3.2e-05  -0.092366  -0.198743  0.0  1.311337  0.0
+F  F302  1  0.66319128  0.82828595  0.30203687  1  -0.623516  4.4e-05  -0.090917  -0.204978  7e-06  1.352373  0.0
+F  F303  1  0.41293807  0.72965101  0.29280863  1  -0.615249  3.7e-05  -0.093947  -0.195055  1.3e-05  1.339165  0.0
+F  F304  1  0.60744303  0.76923078  0.24069709  1  -0.616095  2.2e-05  -0.088455  -0.193606  -6e-06  1.363352  0.0
+F  F305  1  0.67882564  0.93388882  0.22621971  1  -0.61274  8.8e-05  -0.098021  -0.211189  3.6e-05  1.372337  0.0
+F  F306  1  0.42452029  0.99571598  0.22633849  1  -0.620275  3.6e-05  -0.093292  -0.194048  7e-06  1.330308  0.0
+F  F307  1  0.59371671  0.99154418  0.28363363  1  -0.617736  0.000106  -0.093032  -0.197464  2.8e-05  1.32908  0.0

qmof_database/relaxed_structures/qmof-13a2472.cif

@@ -0,0 +1,243 @@
+# generated using pymatgen
+data_Zn4H20(C16O11)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   23.81576063
+_cell_length_b   23.81738254
+_cell_length_c   23.81567305
+_cell_angle_alpha   66.58318002
+_cell_angle_beta   72.47040214
+_cell_angle_gamma   107.53827319
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn4H20(C16O11)3
+_chemical_formula_sum   'Zn8 H40 C96 O66'
+_cell_volume   10362.24079272
+_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  0.05706557  0.95708200  0.48585778  1  1.319755  0  0.681844  0.966317  0  2.370189  0
+Zn  Zn1  1  0.05706143  0.09998143  0.45709649  1  1.318012  0  0.682004  0.966627  0  2.369749  0
+Zn  Zn2  1  0.94293041  0.98585371  0.45707544  1  1.319865  0  0.681835  0.966313  0  2.370114  0
+Zn  Zn3  1  0.94294965  0.95708682  0.59998739  1  1.31811  0  0.681823  0.966257  0  2.370077  0
+Zn  Zn4  1  0.94293260  0.54291364  0.01414165  1  1.319237  0  0.681952  0.966446  0  2.37006  0
+Zn  Zn5  1  0.05708531  0.51415010  0.04291839  1  1.319429  0  0.681878  0.966432  0  2.370013  0
+Zn  Zn6  1  0.94293014  0.40001706  0.04292419  1  1.31748  0  0.681898  0.966346  0  2.370143  0
+Zn  Zn7  1  0.05705742  0.54291604  0.90001914  1  1.317694  0  0.681844  0.966305  0  2.37032  0
+H  H8  1  0.91937641  0.64709294  0.11760934  1  0.154391  0  0.126032  0.139382  0  0.971924  0
+H  H9  1  0.08065718  0.61765187  0.14710157  1  0.155861  0  0.126013  0.139281  0  0.97197  0
+H  H10  1  0.92778675  0.89301294  0.34234282  1  0.137338  0  0.125699  0.138995  0  0.970885  0
+H  H11  1  0.07212685  0.84226925  0.39311502  1  0.135125  0  0.125648  0.138918  0  0.971388  0
+H  H12  1  0.08064063  0.46299918  0.77228229  1  0.14137  0  0.125951  0.139313  0  0.972056  0
+H  H13  1  0.91934934  0.27226561  0.96300560  1  0.141145  0  0.125987  0.139264  0  0.972112  0
+H  H14  1  0.07216344  0.22985648  0.53478848  1  0.166749  0  0.125683  0.139006  0  0.970985  0
+H  H15  1  0.92781763  0.03477113  0.72986535  1  0.16681  0  0.125709  0.139066  0  0.970909  0
+H  H16  1  0.73536583  0.46522782  0.10691676  1  0.1349  0  0.125646  0.142245  0  0.967428  0
+H  H17  1  0.73536849  0.27014936  0.15764472  1  0.134051  0  0.125667  0.142302  0  0.967036  0
+H  H18  1  0.26473736  0.22773748  0.35291381  1  0.126588  0  0.126005  0.142716  0  0.968091  0
+H  H19  1  0.26471746  0.03699932  0.38236348  1  0.173157  0  0.125978  0.1427  0  0.968178  0
+H  H20  1  0.26464994  0.60694425  0.96520448  1  0.135419  0  0.125706  0.142339  0  0.967162  0
+H  H21  1  0.26462173  0.65765925  0.77012320  1  0.133162  0  0.125683  0.142393  0  0.967317  0
+H  H22  1  0.73527999  0.85288402  0.72775366  1  0.126367  0  0.125985  0.142779  0  0.968049  0
+H  H23  1  0.73527428  0.88235704  0.53700578  1  0.173339  0  0.126001  0.14275  0  0.968164  0
+H  H24  1  0.91903424  0.83683179  0.74363541  1  0.642271  0  0.309251  0.352614  0  0.96737  0
+H  H25  1  0.08042198  0.66261500  0.75636306  1  0.636822  0  0.30937  0.35282  0  0.967328  0
+H  H26  1  0.91954721  0.66318773  0.91780115  1  0.636871  0  0.309279  0.35263  0  0.967325  0
+H  H27  1  0.08103132  0.83738347  0.58219229  1  0.638006  0  0.309394  0.352753  0  0.967184  0
+H  H28  1  0.91899205  0.08220472  0.33734383  1  0.637698  0  0.309319  0.352526  0  0.967366  0
+H  H29  1  0.08045306  0.41780144  0.16322204  1  0.636672  0  0.309354  0.352648  0  0.967198  0
+H  H30  1  0.91957204  0.25638137  0.16261622  1  0.636468  0  0.309417  0.352831  0  0.967586  0
+H  H31  1  0.08099498  0.24362438  0.33682992  1  0.65598  0  0.309367  0.3529  0  0.967448  0
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+O  O169  1  0.15274030  0.58839702  0.87228064  1  -1.164202  0  -0.308375  -0.537724  0  2.336349  0
+O  O170  1  0.91300155  0.79977207  0.78720975  1  -1.130755  0  -0.350284  -0.407961  0  2.275085  0
+O  O171  1  0.08694797  0.70016542  0.71278631  1  -1.126074  0  -0.350655  -0.408402  0  2.274943  0
+O  O172  1  0.91303386  0.70024763  0.88677199  1  -1.120049  0  -0.350438  -0.408081  0  2.274945  0
+O  O173  1  0.08705349  0.79983135  0.61321919  1  -1.121296  0  -0.350617  -0.408313  0  2.274885  0
+O  O174  1  0.91297261  0.11323621  0.29978990  1  -1.12178  0  -0.350458  -0.407845  0  2.275257  0
+O  O175  1  0.08697032  0.38677100  0.20027811  1  -1.120849  0  -0.350544  -0.408104  0  2.275062  0
+O  O176  1  0.91305300  0.21280506  0.20015758  1  -1.125112  0  -0.35065  -0.40844  0  2.275457  0
+O  O177  1  0.08702510  0.28720073  0.29977658  1  -1.144589  0  -0.350444  -0.40831  0  2.275641  0
+O  O178  1  0.13753145  0.74965565  0.19481228  1  -1.100276  0  -0.325554  -0.449593  0  2.224536  0
+O  O179  1  0.11155127  0.63746265  0.23775842  1  -1.08628  0  -0.261019  -0.412871  0  2.022143  0
+O  O180  1  0.86244667  0.69476697  0.24964187  1  -1.099495  0  -0.325345  -0.449115  0  2.224624  0
+O  O181  1  0.88843664  0.73772417  0.13744105  1  -1.086218  0  -0.261088  -0.412835  0  2.022444  0
+O  O182  1  0.05530582  0.70090267  0.35474496  1  -1.101377  0  -0.325507  -0.449217  0  2.224667  0
+O  O183  1  0.13978792  0.79824403  0.32673447  1  -1.083438  0  -0.262234  -0.415311  0  2.022936  0
+O  O184  1  0.94462444  0.85465925  0.20098011  1  -1.101684  0  -0.32521  -0.449091  0  2.224047  0
+O  O185  1  0.86011106  0.82660883  0.29831935  1  -1.085363  0  -0.26233  -0.415451  0  2.023207  0
+O  O186  1  0.86244465  0.16767925  0.88788346  1  -1.09851  0  -0.32519  -0.449039  0  2.22521  0
+O  O187  1  0.88845172  0.15070830  0.97409095  1  -1.086908  0  -0.260989  -0.412817  0  2.022493  0
+O  O188  1  0.13755111  0.38786165  0.66770409  1  -1.09907  0  -0.325228  -0.448954  0  2.225109  0
+O  O189  1  0.11158387  0.47408414  0.65071747  1  -1.085478  0  -0.261083  -0.412974  0  2.022694  0
+O  O190  1  0.94462750  0.08994235  0.85441473  1  -1.105323  0  -0.325165  -0.448845  0  2.224203  0
+O  O191  1  0.86012557  0.03350341  0.84154815  1  -1.089204  0  -0.262309  -0.41552  0  2.022813  0
+O  O192  1  0.05532396  0.35438633  0.58997499  1  -1.106002  0  -0.325351  -0.449041  0  2.224405  0
+O  O193  1  0.13982497  0.34154596  0.53351206  1  -1.089236  0  -0.262154  -0.415259  0  2.022686  0
+O  O194  1  0.55566247  0.14561893  0.29900801  1  -1.089726  0  -0.325365  -0.4492  0  2.223635  0
+O  O195  1  0.62494357  0.15845263  0.20166004  1  -1.078904  0  -0.262092  -0.415398  0  2.023759  0
+O  O196  1  0.55562753  0.41004201  0.14529234  1  -1.099124  0  -0.325403  -0.449117  0  2.224423  0
+O  O197  1  0.62494907  0.46648605  0.17333397  1  -1.075151  0  -0.262169  -0.415274  0  2.023219  0
+O  O198  1  0.44442572  0.11212769  0.25030625  1  -1.104697  0  -0.325113  -0.448685  0  2.224886  0
+O  O199  1  0.37519359  0.02590872  0.36250284  1  -1.090131  0  -0.260992  -0.412878  0  2.022651  0
+O  O200  1  0.44445540  0.33232249  0.30521398  1  -1.0941  0  -0.325662  -0.45001  0  2.224982  0
+O  O201  1  0.37521222  0.34929407  0.26224558  1  -1.085642  0  -0.260967  -0.412959  0  2.022642  0
+O  O202  1  0.44434015  0.79901459  0.64558917  1  -1.091511  0  -0.325244  -0.449145  0  2.223686  0
+O  O203  1  0.37503441  0.70166616  0.65843797  1  -1.079436  0  -0.262178  -0.415411  0  2.023541  0
+O  O204  1  0.44436487  0.64529311  0.91003335  1  -1.100059  0  -0.325428  -0.44928  0  2.224056  0
+O  O205  1  0.37506481  0.67334185  0.96648250  1  -1.074984  0  -0.262101  -0.415361  0  2.023082  0
+O  O206  1  0.55556132  0.75031934  0.61212522  1  -1.104609  0  -0.325132  -0.448778  0  2.225237  0
+O  O207  1  0.62479146  0.86251566  0.52591746  1  -1.089854  0  -0.260913  -0.41274  0  2.023134  0
+O  O208  1  0.55557484  0.80519988  0.83233968  1  -1.091034  0  -0.325381  -0.449867  0  2.224702  0
+O  O209  1  0.62482031  0.76224397  0.84930766  1  -1.085415  0  -0.261015  -0.412818  0  2.022559  0

qmof_database/relaxed_structures/qmof-14c725f.cif

@@ -0,0 +1,187 @@
+# generated using pymatgen
+data_Zn4H4C40O13F16
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   23.85137537
+_cell_length_b   23.85300004
+_cell_length_c   23.85125813
+_cell_angle_alpha   66.14190897
+_cell_angle_beta   72.68279107
+_cell_angle_gamma   107.32687110
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn4H4C40O13F16
+_chemical_formula_sum   'Zn8 H8 C80 O26 F32'
+_cell_volume   10399.92397121
+_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  0.05647391  0.95594557  0.48759544  1  1.31979  0  0.678593  0.97158  0  2.370974  0
+Zn  Zn1  1  0.05647181  0.10052927  0.45594486  1  1.318962  0  0.678545  0.971449  0  2.37117  0
+Zn  Zn2  1  0.94352238  0.98759276  0.45593607  1  1.319968  0  0.678523  0.971464  0  2.371092  0
+Zn  Zn3  1  0.94354144  0.95594238  0.60053071  1  1.318812  0  0.678693  0.971643  0  2.370859  0
+Zn  Zn4  1  0.94352914  0.54405750  0.01240427  1  1.319833  0  0.678601  0.971511  0  2.371103  0
+Zn  Zn5  1  0.05647883  0.51241056  0.04406284  1  1.319912  0  0.678548  0.971468  0  2.37101  0
+Zn  Zn6  1  0.94352933  0.39947153  0.04405873  1  1.318903  0  0.678539  0.971312  0  2.37151  0
+Zn  Zn7  1  0.05645792  0.54405485  0.89946926  1  1.318819  0  0.678549  0.971483  0  2.370984  0
+H  H8  1  0.92403824  0.79844926  0.77750748  1  0.122852  0  0.11247  0.119763  0  0.987367  0
+H  H9  1  0.07596346  0.70155188  0.72249232  1  0.122818  0  0.112447  0.119754  0  0.987368  0
+H  H10  1  0.92403639  0.70154652  0.87441197  1  0.120772  0  0.112449  0.119814  0  0.987271  0
+H  H11  1  0.07596376  0.79845359  0.62558829  1  0.116138  0  0.112458  0.119818  0  0.987282  0
+H  H12  1  0.92403671  0.12559544  0.29843589  1  0.120893  0  0.112507  0.119732  0  0.987402  0
+H  H13  1  0.07596615  0.37440813  0.20156356  1  0.120832  0  0.112491  0.119716  0  0.987395  0
+H  H14  1  0.92403915  0.22250032  0.20153498  1  0.122781  0  0.112426  0.119725  0  0.987304  0
+H  H15  1  0.07596302  0.27750309  0.29846558  1  0.122679  0  0.112438  0.119759  0  0.987266  0
+C  C16  1  0.18050220  0.09025820  0.40974313  1  1.603315  0  0.228338  0.637582  0  4.164846  0
+C  C17  1  0.99999823  0.13921718  0.36078338  1  1.556803  0  0.229336  0.601846  0  4.170558  0
+C  C18  1  0.99999218  0.90974586  0.40975732  1  1.608297  0  0.228388  0.637394  0  4.164912  0
+C  C19  1  0.81950131  0.90973696  0.59026949  1  1.603128  0  0.228342  0.637468  0  4.164985  0
+C  C20  1  0.00000322  0.86078329  0.63921809  1  1.556822  0  0.229382  0.601917  0  4.170521  0
+C  C21  1  0.99998949  0.09024553  0.59025718  1  1.627695  0  0.228394  0.637383  0  4.164961  0
+C  C22  1  0.99999785  0.59024025  0.09025781  1  1.608506  0  0.228232  0.637195  0  4.165034  0
+C  C23  1  0.00000351  0.36078580  0.13921749  1  1.556077  0  0.229392  0.602035  0  4.17033  0
+C  C24  1  0.81950013  0.40974700  0.09024367  1  1.602448  0  0.228527  0.637726  0  4.16474  0
+C  C25  1  0.99999544  0.40973664  0.90976111  1  1.627559  0  0.22834  0.637601  0  4.165006  0
+C  C26  1  0.99999717  0.63921653  0.86078305  1  1.556631  0  0.229302  0.601809  0  4.170609  0
+C  C27  1  0.18049899  0.59024395  0.90973714  1  1.603183  0  0.228176  0.637116  0  4.165344  0
+C  C28  1  0.00000145  0.80347381  0.69652493  1  0.00699  0  -0.01334  -0.03326  0  3.972944  0
+C  C29  1  0.99999943  0.69652546  0.80347502  1  0.006999  0  -0.01328  -0.033175  0  3.972936  0
+C  C30  1  0.95693477  0.77668769  0.76637454  1  -0.072104  0  -0.077091  -0.088965  0  3.964533  0
+C  C31  1  0.04306606  0.72331258  0.73362503  1  -0.07135  0  -0.077116  -0.088995  0  3.964585  0
+C  C32  1  0.95693438  0.72331003  0.81975288  1  -0.054797  0  -0.077093  -0.089079  0  3.964488  0
+C  C33  1  0.04306669  0.77668996  0.68024716  1  -0.050204  0  -0.077115  -0.089096  0  3.964491  0
+C  C34  1  0.99999849  0.19652464  0.30347486  1  0.007137  0  -0.013334  -0.033243  0  3.972814  0
+C  C35  1  0.00000301  0.30347861  0.19652680  1  0.007438  0  -0.013479  -0.033433  0  3.972836  0
+C  C36  1  0.95693449  0.18025184  0.27668071  1  -0.055237  0  -0.076858  -0.088607  0  3.964175  0
+C  C37  1  0.04306744  0.31975185  0.22332023  1  -0.054488  0  -0.076783  -0.088479  0  3.964114  0
+C  C38  1  0.95693503  0.23363122  0.22330290  1  -0.071584  0  -0.077278  -0.089217  0  3.964524  0
+C  C39  1  0.04306622  0.26637232  0.27669831  1  -0.071699  0  -0.077326  -0.089361  0  3.964475  0
+C  C40  1  0.99999686  0.62778902  0.12781979  1  0.06598  0  -0.025496  -0.220888  0  3.949981  0
+C  C41  1  0.95727316  0.65752196  0.13536137  1  0.646734  0  0.103337  0.175547  0  4.073975  0
+C  C42  1  0.95734623  0.69227651  0.17019459  1  0.506298  0  0.099266  0.133331  0  4.064906  0
+C  C43  1  0.99999426  0.69964215  0.19966948  1  0.229276  0  -0.00653  -0.035834  0  4.176911  0
+C  C44  1  0.04264359  0.67017596  0.19231298  1  0.504867  0  0.09932  0.133525  0  4.065209  0
+C  C45  1  0.04271870  0.63534418  0.15755719  1  0.6451  0  0.103265  0.1754  0  4.07445  0
+C  C46  1  0.99999052  0.73475996  0.23478922  1  -0.031013  0  -0.022567  -0.037959  0  4.088706  0
+C  C47  1  0.99998478  0.76520714  0.26524548  1  -0.241656  0  -0.022512  -0.03796  0  4.088953  0
+C  C48  1  0.99997734  0.80032071  0.30036846  1  0.231438  0  -0.006633  -0.035935  0  4.177328  0
+C  C49  1  0.95734015  0.82980297  0.30771056  1  0.504623  0  0.099269  0.133446  0  4.065043  0
+C  C50  1  0.95726285  0.86463255  0.34246747  1  0.647344  0  0.103216  0.175503  0  4.074336  0
+C  C51  1  0.99997371  0.87217123  0.37222117  1  0.066629  0  -0.025557  -0.221085  0  3.950096  0
+C  C52  1  0.04267781  0.84241617  0.36470049  1  0.64536  0  0.103331  0.175585  0  4.07413  0
+C  C53  1  0.04261059  0.80766907  0.32985959  1  0.504866  0  0.099567  0.133556  0  4.065441  0
+C  C54  1  0.00000892  0.37217490  0.87221344  1  0.057521  0  -0.025481  -0.221146  0  3.95011  0
+C  C55  1  0.04273651  0.40734584  0.79975887  1  0.652868  0  0.103361  0.175712  0  4.073963  0
+C  C56  1  0.04265933  0.37243861  0.76507893  1  0.511324  0  0.099377  0.133597  0  4.065003  0
+C  C57  1  0.00000271  0.30032446  0.80036155  1  0.205775  0  -0.006918  -0.036091  0  4.177222  0
+C  C58  1  0.95735875  0.26504199  0.87247646  1  0.513413  0  0.099642  0.133852  0  4.064786  0
+C  C59  1  0.95728972  0.29972348  0.90738194  1  0.652949  0  0.103373  0.175452  0  4.074377  0
+C  C60  1  0.99999527  0.26521041  0.76524084  1  -0.241574  0  -0.022513  -0.037885  0  4.088962  0
+C  C61  1  0.99998780  0.23476727  0.73478106  1  -0.032008  0  -0.022417  -0.038002  0  4.089119  0
+C  C62  1  0.99997895  0.19965464  0.69965840  1  0.205367  0  -0.006567  -0.035785  0  4.177425  0
+C  C63  1  0.04261058  0.23494201  0.62753979  1  0.512779  0  0.099393  0.13347  0  4.065193  0
+C  C64  1  0.04267915  0.20026582  0.59263023  1  0.653234  0  0.103294  0.175632  0  4.073875  0
+C  C65  1  0.99997529  0.12780883  0.62780390  1  0.056808  0  -0.025447  -0.220973  0  3.949981  0
+C  C66  1  0.95726192  0.09263174  0.70026295  1  0.652911  0  0.103247  0.175531  0  4.07418  0
+C  C67  1  0.95734007  0.12753783  0.73494431  1  0.512666  0  0.099394  0.133553  0  4.064754  0
+C  C68  1  0.74439062  0.37218931  0.12780281  1  0.038455  0  -0.025603  -0.221215  0  3.950299  0
+C  C69  1  0.70710858  0.40736242  0.13533790  1  0.530321  0  0.103454  0.175739  0  4.073839  0
+C  C70  1  0.63752120  0.37245551  0.17016843  1  0.623844  0  0.099271  0.13336  0  4.065198  0
+C  C71  1  0.60068944  0.30033864  0.19965079  1  0.108096  0  -0.006453  -0.035745  0  4.177368  0
+C  C72  1  0.63752024  0.26505152  0.19230544  1  0.500332  0  0.099379  0.133494  0  4.065027  0
+C  C73  1  0.70710673  0.29973215  0.15755143  1  0.686697  0  0.103352  0.1756  0  4.074223  0
+C  C74  1  0.53045371  0.26522608  0.23476012  1  0.148545  0  -0.022592  -0.038102  0  4.089008  0
+C  C75  1  0.46955043  0.23478475  0.26519872  1  -0.165748  0  -0.022444  -0.037825  0  4.088985  0
+C  C76  1  0.39931523  0.19967060  0.30031273  1  0.105851  0  -0.006767  -0.035938  0  4.177281  0
+C  C77  1  0.36248389  0.23495449  0.30767211  1  0.500975  0  0.099607  0.133768  0  4.064974  0
+C  C78  1  0.29289715  0.20027415  0.34242314  1  0.686885  0  0.103262  0.17526  0  4.074428  0
+C  C79  1  0.25561256  0.12782262  0.37215924  1  0.038366  0  -0.025428  -0.221041  0  3.949947  0
+C  C80  1  0.29289480  0.09265036  0.36460237  1  0.531638  0  0.103272  0.175495  0  4.07406  0
+C  C81  1  0.36248125  0.12755740  0.32977081  1  0.623582  0  0.099346  0.133649  0  4.064891  0
+C  C82  1  0.25560912  0.62778759  0.87218554  1  0.038856  0  -0.025561  -0.221136  0  3.95012  0
+C  C83  1  0.29289768  0.63531755  0.90736087  1  0.530436  0  0.103334  0.175685  0  4.07418  0
+C  C84  1  0.36248403  0.67015392  0.87245153  1  0.622893  0  0.099389  0.133233  0  4.065543  0
+C  C85  1  0.39931180  0.69964034  0.80033082  1  0.108434  0  -0.006583  -0.035518  0  4.177523  0
+C  C86  1  0.36247375  0.69229319  0.76504411  1  0.500727  0  0.099209  0.133163  0  4.065493  0
+C  C87  1  0.29288747  0.65753485  0.79972600  1  0.68533  0  0.103203  0.175411  0  4.074241  0
+C  C88  1  0.46954740  0.73475590  0.76522075  1  0.148463  0  -0.022571  -0.038238  0  4.08904  0
+C  C89  1  0.53045158  0.76520278  0.73479014  1  -0.16567  0  -0.022435  -0.037828  0  4.088875  0
+C  C90  1  0.60068657  0.80032193  0.69967756  1  0.107011  0  -0.006859  -0.035902  0  4.177441  0
+C  C91  1  0.63752635  0.80768701  0.73495993  1  0.501746  0  0.099442  0.133485  0  4.065158  0
+C  C92  1  0.70711397  0.84244094  0.70027815  1  0.685269  0  0.103329  0.175496  0  4.074131  0
+C  C93  1  0.74439142  0.87217214  0.62782278  1  0.037921  0  -0.025503  -0.221168  0  3.950225  0
+C  C94  1  0.70710111  0.86461953  0.59265243  1  0.531357  0  0.103349  0.175764  0  4.073777  0
+C  C95  1  0.63751462  0.82978616  0.62756103  1  0.623565  0  0.099396  0.133568  0  4.0649  0
+O  O96  1  0.00000012  0.00000192  0.49999907  1  -1.230357  0  -0.571989  -1.039178  0  2.539824  0
+O  O97  1  0.15188971  0.02499786  0.43484891  1  -1.160635  0  -0.309741  -0.535756  0  2.356863  0
+O  O98  1  0.04030098  0.15731438  0.38298799  1  -1.172992  0  -0.312649  -0.543441  0  2.345518  0
+O  O99  1  0.95981467  0.93483479  0.41327637  1  -1.156652  0  -0.30977  -0.535707  0  2.356369  0
+O  O100  1  0.15189021  0.12690275  0.41327471  1  -1.155794  0  -0.309818  -0.535684  0  2.35645  0
+O  O101  1  0.04017191  0.91328958  0.43483172  1  -1.156444  0  -0.309838  -0.535658  0  2.35693  0
+O  O102  1  0.95969137  0.07671392  0.38298121  1  -1.169797  0  -0.31269  -0.543497  0  2.345422  0
+O  O103  1  0.84811032  0.93483821  0.52499822  1  -1.160238  0  -0.309855  -0.535888  0  2.356052  0
+O  O104  1  0.95970641  0.88298681  0.65731738  1  -1.172926  0  -0.312651  -0.543433  0  2.345474  0
+O  O105  1  0.84811829  0.91326396  0.62690717  1  -1.156281  0  -0.309665  -0.535454  0  2.357193  0
+O  O106  1  0.04030577  0.88298489  0.57671373  1  -1.169814  0  -0.312683  -0.543559  0  2.345288  0
+O  O107  1  0.04016998  0.12689239  0.52499677  1  -1.164385  0  -0.309896  -0.535844  0  2.356464  0
+O  O108  1  0.95983278  0.02499046  0.62690130  1  -1.164578  0  -0.309819  -0.535663  0  2.356955  0
+O  O109  1  0.00000143  0.49999945  0.00000002  1  -1.23034  0  -0.571955  -1.039049  0  2.539853  0
+O  O110  1  0.95983393  0.58671787  0.06516331  1  -1.156436  0  -0.309696  -0.535533  0  2.356963  0
+O  O111  1  0.04031221  0.42328883  0.11701626  1  -1.169607  0  -0.312734  -0.543632  0  2.345428  0
+O  O112  1  0.84811192  0.37310173  0.08671412  1  -1.155508  0  -0.309919  -0.535744  0  2.356543  0
+O  O113  1  0.04017337  0.56515057  0.08673954  1  -1.156512  0  -0.309715  -0.535583  0  2.356367  0
+O  O114  1  0.84811279  0.47500325  0.06515582  1  -1.160203  0  -0.309776  -0.535837  0  2.356907  0
+O  O115  1  0.95969875  0.34268711  0.11701575  1  -1.172955  0  -0.312633  -0.543461  0  2.345524  0
+O  O116  1  0.95982626  0.37309348  0.97501736  1  -1.16477  0  -0.309716  -0.535553  0  2.356829  0
+O  O117  1  0.04029757  0.61701453  0.84268124  1  -1.172738  0  -0.312653  -0.543494  0  2.345327  0
+O  O118  1  0.04015116  0.47499931  0.87310993  1  -1.164116  0  -0.309815  -0.535859  0  2.356653  0
+O  O119  1  0.95969534  0.61701410  0.92328458  1  -1.169819  0  -0.312595  -0.54338  0  2.345515  0
+O  O120  1  0.15189001  0.56516836  0.97499772  1  -1.160657  0  -0.309794  -0.535702  0  2.356558  0
+O  O121  1  0.15188146  0.58671381  0.87309459  1  -1.155991  0  -0.309618  -0.535387  0  2.357054  0
+F  F122  1  0.91432890  0.65386277  0.10946203  1  -0.60463  0  -0.079846  -0.088907  0  1.395738  0
+F  F123  1  0.08566492  0.60944899  0.15391092  1  -0.604457  0  -0.079989  -0.089034  0  1.395546  0
+F  F124  1  0.08445246  0.67582109  0.21960205  1  -0.614324  0  -0.082927  -0.0973  0  1.363362  0
+F  F125  1  0.91553503  0.71955698  0.17583345  1  -0.614482  0  -0.082965  -0.09726  0  1.363132  0
+F  F126  1  0.91554526  0.82417296  0.28040412  1  -0.614359  0  -0.082912  -0.097228  0  1.363276  0
+F  F127  1  0.08440404  0.78036549  0.32424704  1  -0.614682  0  -0.083048  -0.097309  0  1.363615  0
+F  F128  1  0.08560257  0.84605048  0.39062653  1  -0.60515  0  -0.079903  -0.088965  0  1.395521  0
+F  F129  1  0.91433033  0.89054415  0.34609552  1  -0.605307  0  -0.079872  -0.088988  0  1.395792  0
+F  F130  1  0.08568927  0.47618222  0.76047310  1  -0.606416  0  -0.079942  -0.089066  0  1.395624  0
+F  F131  1  0.91434767  0.26043426  0.97622247  1  -0.606642  0  -0.080057  -0.089037  0  1.395572  0
+F  F132  1  0.91554481  0.19595188  0.90864136  1  -0.611104  0  -0.083055  -0.09744  0  1.363186  0
+F  F133  1  0.08446817  0.40860038  0.69598942  1  -0.610473  0  -0.082925  -0.097384  0  1.363275  0
+F  F134  1  0.08440554  0.30403717  0.59137143  1  -0.611073  0  -0.082929  -0.097271  0  1.363339  0
+F  F135  1  0.91554604  0.09137207  0.80403811  1  -0.611003  0  -0.083028  -0.097371  0  1.363027  0
+F  F136  1  0.91433014  0.02379176  0.73955477  1  -0.606538  0  -0.079877  -0.089009  0  1.395842  0
+F  F137  1  0.08560307  0.23955625  0.52378668  1  -0.606149  0  -0.079968  -0.089042  0  1.395201  0
+F  F138  1  0.73665944  0.47620420  0.10942466  1  -0.610097  0  -0.080005  -0.089035  0  1.395449  0
+F  F139  1  0.73665542  0.26043769  0.15391919  1  -0.606896  0  -0.08003  -0.089058  0  1.395644  0
+F  F140  1  0.60459189  0.19595673  0.21960581  1  -0.616131  0  -0.083038  -0.097369  0  1.363351  0
+F  F141  1  0.60459592  0.40862569  0.17579175  1  -0.614674  0  -0.082947  -0.097283  0  1.36328  0
+F  F142  1  0.39540984  0.30404628  0.28038791  1  -0.616199  0  -0.083024  -0.097407  0  1.36321  0
+F  F143  1  0.39540935  0.09139642  0.32412158  1  -0.614482  0  -0.082911  -0.097388  0  1.363141  0
+F  F144  1  0.26334348  0.02381401  0.39048800  1  -0.6098  0  -0.079897  -0.088949  0  1.395588  0
+F  F145  1  0.26334660  0.23956405  0.34607328  1  -0.607043  0  -0.079999  -0.088907  0  1.395516  0
+F  F146  1  0.26335226  0.60940102  0.97620541  1  -0.609817  0  -0.079926  -0.088963  0  1.395464  0
+F  F147  1  0.26333215  0.65389972  0.76043282  1  -0.606572  0  -0.079921  -0.088894  0  1.395535  0
+F  F148  1  0.39539537  0.71959537  0.69594716  1  -0.616095  0  -0.082857  -0.097163  0  1.363345  0
+F  F149  1  0.39541653  0.67577579  0.90862276  1  -0.614177  0  -0.082887  -0.097124  0  1.363472  0
+F  F150  1  0.60460754  0.78040437  0.80405325  1  -0.616391  0  -0.082904  -0.097275  0  1.363349  0
+F  F151  1  0.60458069  0.82413932  0.59139769  1  -0.61454  0  -0.082942  -0.097385  0  1.363188  0
+F  F152  1  0.73664422  0.89051024  0.52381178  1  -0.609875  0  -0.079974  -0.089103  0  1.395447  0
+F  F153  1  0.73667129  0.84609847  0.73956513  1  -0.606261  0  -0.079952  -0.08893  0  1.395482  0

qmof_database/relaxed_structures/qmof-15c6dbd.cif

@@ -0,0 +1,219 @@
+# generated using pymatgen
+data_Ni3H30C38(N4O7)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.04592605
+_cell_length_b   14.81587278
+_cell_length_c   17.74259283
+_cell_angle_alpha   82.31497374
+_cell_angle_beta   73.63664535
+_cell_angle_gamma   70.05870297
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ni3H30C38(N4O7)2
+_chemical_formula_sum   'Ni6 H60 C76 N16 O28'
+_cell_volume   2379.82878858
+_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
+Ni  Ni0  1  0.99985637  0.50000212  0.50034676  1  1.189319  -1.571455  0.626616  0.78472  -1.898723  2.332776  -1.561
+Ni  Ni1  1  0.99970702  0.00053694  0.99949273  1  1.184879  1.571349  0.626371  0.784602  1.86489  2.331181  1.561
+Ni  Ni2  1  0.73794697  0.28194692  0.42232360  1  1.086741  -0.019635  0.60426  0.700881  -0.030929  2.49553  -0.02
+Ni  Ni3  1  0.44307587  0.21839156  0.07841429  1  1.130712  1.528489  0.626418  0.749302  1.813802  2.476244  1.514
+Ni  Ni4  1  0.26030200  0.71810608  0.57845615  1  1.129295  -1.52854  0.627857  0.751756  -1.847915  2.476741  -1.514
+Ni  Ni5  1  0.55690152  0.78184068  0.92196497  1  1.130397  1.528674  0.6262  0.748473  1.813461  2.475498  1.514
+H  H6  1  0.01830629  0.19585530  0.47685533  1  0.128926  0.000944  0.119369  0.093628  0.000374  1.019765  0.001
+H  H7  1  0.69088112  0.30646312  0.02241868  1  0.130125  0.0021  0.117273  0.090311  0.000853  1.019208  0.001
+H  H8  1  0.97994184  0.80612448  0.52197272  1  0.120082  -0.002125  0.117685  0.091225  -0.000896  1.018555  -0.001
+H  H9  1  0.30895120  0.69380496  0.97798322  1  0.126226  0.002111  0.117694  0.090739  0.00086  1.019405  0.001
+H  H10  1  0.42526310  0.38733077  0.11314795  1  0.415651  -0.000697  0.314347  0.299707  -8.8e-05  0.922093  -0.001
+H  H11  1  0.92777788  0.10989913  0.38744517  1  0.421133  -0.000343  0.312299  0.297282  -6.7e-05  0.927395  0.0
+H  H12  1  0.57587278  0.61238319  0.88815791  1  0.413733  -0.00067  0.314476  0.300302  -7.6e-05  0.923094  -0.001
+H  H13  1  0.07542723  0.88769776  0.61204359  1  0.421118  0.00065  0.313957  0.299167  4.7e-05  0.922223  0.001
+H  H14  1  0.25802481  0.38717793  0.11659126  1  0.428167  -0.000557  0.319351  0.311765  -6.7e-05  0.904575  -0.001
+H  H15  1  0.76429876  0.10880957  0.38351129  1  0.437839  -1.2e-05  0.318026  0.309019  0.000112  0.908105  0.0
+H  H16  1  0.74297339  0.61330329  0.88433917  1  0.447844  -0.000567  0.318496  0.310035  -5.3e-05  0.905035  -0.001
+H  H17  1  0.23960184  0.88658399  0.61608567  1  0.439064  0.000568  0.319241  0.311101  4.3e-05  0.905284  0.001
+H  H18  1  0.59603959  0.47571953  0.44577124  1  0.599057  0.000492  0.317187  0.399605  0.000332  0.883504  0.001
+H  H19  1  0.51277691  0.03104935  0.05549309  1  0.608064  0.000749  0.321116  0.403591  0.000801  0.874994  0.001
+H  H20  1  0.40492782  0.53050452  0.55306917  1  0.592144  -0.000623  0.319224  0.402658  -0.000588  0.878665  -0.001
+H  H21  1  0.48710789  0.96910096  0.94472588  1  0.607175  0.000748  0.320994  0.403159  0.000801  0.875796  0.001
+H  H22  1  0.74405115  0.43005425  0.47153661  1  0.632651  -0.00049  0.291469  0.379235  -0.000189  0.965696  0.0
+H  H23  1  0.64510569  0.07321474  0.02897153  1  0.639066  -0.000117  0.294336  0.382613  0.000173  0.960438  0.0
+H  H24  1  0.25290722  0.57256781  0.52979430  1  0.645262  0.000143  0.293986  0.382771  -0.000187  0.959928  0.0
+H  H25  1  0.35452043  0.92714473  0.97071621  1  0.662282  -9.8e-05  0.294167  0.38262  0.000169  0.960568  0.0
+H  H26  1  0.53782426  0.32690330  0.22499714  1  0.092686  -1.8e-05  0.108681  0.123735  1.7e-05  1.010331  0.0
+H  H27  1  0.09081581  0.17020262  0.27588832  1  0.104986  0.000242  0.108425  0.123414  0.000144  1.010035  0.0
+H  H28  1  0.46291147  0.67188404  0.77628165  1  0.133301  -0.000262  0.108331  0.123342  -0.000189  1.009269  0.0
+H  H29  1  0.91034094  0.82843035  0.72383055  1  0.112169  0.000249  0.109091  0.123642  0.000172  1.010152  0.0
+H  H30  1  0.08774051  0.36406481  0.23715507  1  0.069022  -0.000134  0.112271  0.125502  -0.000146  0.979436  0.0
+H  H31  1  0.69108102  0.13316655  0.26233652  1  0.071345  0.000157  0.111119  0.124545  6.6e-05  0.98196  0.0
+H  H32  1  0.91288520  0.63559604  0.76339553  1  0.055978  -0.000168  0.112232  0.125581  -0.000164  0.98185  0.0
+H  H33  1  0.31121436  0.86407296  0.73711967  1  0.071364  0.000187  0.112532  0.126409  0.000162  0.98123  0.0
+H  H34  1  0.78302666  0.99552763  0.91636369  1  0.112683  0.002355  0.117419  0.09939  0.001046  1.024442  0.001
+H  H35  1  0.69533511  0.50520500  0.58280999  1  0.111063  -0.001759  0.117214  0.099077  -0.00057  1.026963  -0.001
+H  H36  1  0.21638991  0.00507292  0.08257137  1  0.121699  0.002392  0.117507  0.099452  0.00106  1.024058  0.001
+H  H37  1  0.30478720  0.49461151  0.41790217  1  0.110992  -0.002411  0.117048  0.098768  -0.001129  1.024798  -0.001
+H  H38  1  0.11543823  0.11576685  0.85532705  1  0.128325  0.001565  0.115496  0.102596  0.000587  1.007091  0.001
+H  H39  1  0.08788199  0.38448810  0.64388011  1  0.11487  -0.001596  0.11558  0.102415  -0.000591  1.00866  -0.001
+H  H40  1  0.88381440  0.88496728  0.14317798  1  0.114087  0.001597  0.115787  0.103112  0.000579  1.007815  0.001
+H  H41  1  0.91269794  0.61553359  0.35645560  1  0.120534  -0.001561  0.116022  0.102861  -0.000585  1.008033  -0.001
+H  H42  1  0.06576285  0.17210649  0.72259576  1  0.091006  0.000955  0.109612  0.117541  0.000455  1.004865  0.0
+H  H43  1  0.96252601  0.32793071  0.77646896  1  0.083492  -0.000899  0.109337  0.117906  -0.000426  1.004181  0.0
+H  H44  1  0.93348758  0.82820219  0.27585741  1  0.080648  0.000911  0.109538  0.117682  0.000409  1.004282  0.0
+H  H45  1  0.03855959  0.67149186  0.22374923  1  0.094156  -0.000867  0.109545  0.117562  -0.000417  1.003899  0.0
+H  H46  1  0.57254438  0.24940867  0.57597232  1  0.140978  0.001168  0.130212  0.113956  0.000554  0.969003  0.001
+H  H47  1  0.39904725  0.25270528  0.92264161  1  0.129442  0.00195  0.129872  0.111688  0.000781  0.968614  0.002
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+O  O165  1  0.69556984  0.84506028  0.83847979  1  -1.147431  0.072325  -0.317648  -0.538449  0.04332  2.240147  0.065
+O  O166  1  0.19688867  0.38945535  0.51072875  1  -1.154456  -0.054675  -0.335727  -0.583293  -0.032983  2.265666  -0.047
+O  O167  1  0.09695886  0.11037413  0.98913781  1  -1.160199  0.06093  -0.336467  -0.583766  0.035954  2.260885  0.053
+O  O168  1  0.80356854  0.61056856  0.48979027  1  -1.153216  -0.055947  -0.336085  -0.583094  -0.033744  2.268129  -0.049
+O  O169  1  0.90214166  0.89064689  0.00996451  1  -1.159075  0.055318  -0.336974  -0.584319  0.032754  2.261153  0.048
+O  O170  1  0.92714849  0.40984386  0.44849360  1  -1.149265  -0.05845  -0.285598  -0.526658  -0.036399  2.387181  -0.054
+O  O171  1  0.78565746  0.09100398  0.05081962  1  -1.150465  0.056424  -0.286183  -0.527726  0.03443  2.389969  0.053
+O  O172  1  0.07272243  0.58985197  0.55224602  1  -1.148298  -0.056918  -0.28631  -0.527922  -0.035416  2.385027  -0.053
+O  O173  1  0.21425822  0.90986791  0.94834986  1  -1.146028  0.056427  -0.286243  -0.528337  0.034414  2.390003  0.053
+O  O174  1  0.53412958  0.25632587  0.44057161  1  -1.112126  -0.086132  -0.29427  -0.48925  -0.051791  2.172183  -0.075
+O  O175  1  0.22988666  0.24398535  0.06157853  1  -1.122102  0.080786  -0.304416  -0.507407  0.048235  2.175892  0.073
+O  O176  1  0.46504710  0.74325391  0.56135716  1  -1.123433  -0.081589  -0.303754  -0.507429  -0.049642  2.176978  -0.073
+O  O177  1  0.77018131  0.75668953  0.93867269  1  -1.12058  0.081103  -0.303866  -0.507542  0.048405  2.176213  0.073
+O  O178  1  0.21879424  0.23223893  0.50790290  1  -1.157616  -0.022051  -0.3355  -0.544717  -0.012784  2.082317  -0.018
+O  O179  1  0.95959228  0.26790235  0.99287055  1  -1.15617  0.02722  -0.335333  -0.544205  0.015531  2.081918  0.023
+O  O180  1  0.77932896  0.76802776  0.49346366  1  -1.151161  -0.022563  -0.335326  -0.543886  -0.013105  2.080997  -0.019
+O  O181  1  0.04047122  0.73324809  0.00736512  1  -1.155794  0.022394  -0.335932  -0.545697  0.012717  2.080106  0.019
+O  O182  1  0.64412375  0.42445405  0.47913873  1  -1.194318  0.034076  -0.563916  -0.737296  0.020345  2.079883  0.029
+O  O183  1  0.54466739  0.08195833  0.02274929  1  -1.198804  0.060921  -0.561512  -0.732244  0.037021  2.107589  0.053
+O  O184  1  0.35038536  0.58227987  0.52247813  1  -1.190189  -0.059187  -0.560788  -0.73332  -0.036819  2.119199  -0.052
+O  O185  1  0.45473545  0.91830027  0.97735782  1  -1.22053  0.060833  -0.56152  -0.732003  0.037001  2.109827  0.053

qmof_database/relaxed_structures/qmof-1dacdd7.cif

@@ -0,0 +1,186 @@
+# generated using pymatgen
+data_SmAgH21C29S2(NO4)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.78989822
+_cell_length_b   10.11977478
+_cell_length_c   18.39900000
+_cell_angle_alpha   92.25216167
+_cell_angle_beta   99.65824540
+_cell_angle_gamma   105.46534595
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   SmAgH21C29S2(NO4)3
+_chemical_formula_sum   'Sm2 Ag2 H42 C58 S4 N6 O24'
+_cell_volume   1548.91337273
+_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
+Sm  Sm0  1  0.18979184  0.39156742  0.02380637  1  0  2.329971  0  1.605354  0  0  2.24417  0  1.952683  0  0  2.285106  0  1.911074  0  2.235924  0  1.519077  2.153192  0  2.095858  0
+Sm  Sm1  1  0.81020645  0.60843422  0.97619418  1  0  2.329959  0  1.605292  0  0  2.244164  0  1.952617  0  0  2.285095  0  1.911007  0  2.235854  0  1.519074  2.15316  0  2.095833  0
+Ag  Ag2  1  0.20744628  0.04167827  0.42519124  1  0  0.527387  0  1.456013  0  0  0.399043  0  1.884386  0  0  0.420652  0  1.848621  0  0.622397  0  0.476125  0.385463  0  1.908677  0
+Ag  Ag3  1  0.79255399  0.95832234  0.57480890  1  0  0.52737  0  1.45601  0  0  0.399014  0  1.884393  0  0  0.420624  0  1.848628  0  0.622388  0  0.476122  0.385434  0  1.908685  0
+H  H4  1  0.47457205  0.71984493  0.49619686  1  0  0.090958  0  0.940757  0  0  0.099785  0  1.003046  0  0  0.102926  0  0.999823  0  0.109221  0  0.113744  0.097464  0  1.005412  0
+H  H5  1  0.52542855  0.28015671  0.50380496  1  0  0.091004  0  0.94066  0  0  0.099807  0  1.002988  0  0  0.10295  0  0.99976  0  0.109221  0  0.113722  0.097481  0  1.00536  0
+H  H6  1  0.24428749  0.68767450  0.38916322  1  0  0.103584  0  0.939803  0  0  0.116042  0  0.994258  0  0  0.117826  0  0.995874  0  0.078082  0  0.106185  0.114688  0  0.993496  0
+H  H7  1  0.75571293  0.31232302  0.61083741  1  0  0.10357  0  0.939741  0  0  0.116033  0  0.994196  0  0  0.117817  0  0.995811  0  0.078117  0  0.10617  0.114679  0  0.993435  0
+H  H8  1  0.26181819  0.86790774  0.29747225  1  0  0.117711  0  0.95537  0  0  0.127322  0  1.012355  0  0  0.130366  0  1.009801  0  0.165596  0  0.109996  0.124951  0  1.014573  0
+H  H9  1  0.73818026  0.13209082  0.70252933  1  0  0.117701  0  0.955372  0  0  0.127317  0  1.012351  0  0  0.13036  0  1.009802  0  0.165587  0  0.11  0.124959  0  1.014553  0
+H  H10  1  0.50379553  0.06772423  0.31590983  1  0  0.112916  0  0.948182  0  0  0.123135  0  1.007766  0  0  0.126189  0  1.006628  0  0.101675  0  0.109779  0.120937  0  1.008678  0
+H  H11  1  0.49620177  0.93227432  0.68409058  1  0  0.112938  0  0.948202  0  0  0.123131  0  1.00781  0  0  0.126185  0  1.006672  0  0.101756  0  0.109796  0.120933  0  1.008721  0
+H  H12  1  0.74772194  0.17321840  0.31390586  1  0  0.114539  0  0.946951  0  0  0.125323  0  1.006932  0  0  0.128397  0  1.006321  0  0.093579  0  0.112524  0.123114  0  1.007472  0
+H  H13  1  0.25227732  0.82677912  0.68609359  1  0  0.114539  0  0.946946  0  0  0.125308  0  1.006944  0  0  0.12838  0  1.006334  0  0.09359  0  0.112533  0.123098  0  1.007484  0
+H  H14  1  0.18696905  0.37630155  0.46384965  1  0  0.12492  0  0.958794  0  0  0.135311  0  1.016696  0  0  0.13908  0  1.014456  0  0.118719  0  0.110914  0.132554  0  1.018557  0
+H  H15  1  0.81303170  0.62369700  0.53614994  1  0  0.124916  0  0.958887  0  0  0.135316  0  1.016775  0  0  0.139084  0  1.014536  0  0.118692  0  0.110915  0.132559  0  1.018635  0
+H  H16  1  0.29547705  0.41276734  0.57555069  1  0  0.114318  0  0.940863  0  0  0.128453  0  0.993278  0  0  0.131528  0  0.992325  0  0.096027  0  0.111833  0.126375  0  0.993853  0
+H  H17  1  0.70452437  0.58723328  0.42444791  1  0  0.114339  0  0.940819  0  0  0.128472  0  0.993242  0  0  0.131548  0  0.992288  0  0.09603  0  0.111831  0.126394  0  0.993818  0
+H  H18  1  0.43980567  0.41494641  0.70259600  1  0  0.100337  0  0.954844  0  0  0.110384  0  1.015124  0  0  0.112891  0  1.013472  0  0.093617  0  0.107798  0.108421  0  1.016553  0
+H  H19  1  0.56019806  0.58505420  0.29740225  1  0  0.100321  0  0.954762  0  0  0.110335  0  1.015089  0  0  0.112855  0  1.013424  0  0.093453  0  0.107788  0.108375  0  1.01651  0
+H  H20  1  0.32946256  0.22738750  0.78228181  1  0  0.109027  0  0.951081  0  0  0.120355  0  1.007743  0  0  0.123021  0  1.007387  0  0.096714  0  0.110523  0.118354  0  1.008245  0
+H  H21  1  0.67054530  0.77261517  0.21771844  1  0  0.108995  0  0.951135  0  0  0.120334  0  1.007782  0  0  0.122997  0  1.007432  0  0.09692  0  0.110528  0.118334  0  1.008283  0
+H  H22  1  0.07211350  0.04787067  0.72807068  1  0  0.088003  0  0.914658  0  0  0.098858  0  0.970693  0  0  0.101686  0  0.968657  0  0.089473  0  0.119525  0.096804  0  0.972158  0
+H  H23  1  0.92789205  0.95213200  0.27193211  1  0  0.087946  0  0.914654  0  0  0.098801  0  0.970705  0  0  0.101629  0  0.968668  0  0.089365  0  0.1195  0.096747  0  0.97217  0
+H  H24  1  0.31238751  0.51520133  0.22590907  1  0  0.118476  0  0.950263  0  0  0.127845  0  1.01153  0  0  0.131386  0  1.008985  0  0.137071  0  0.119539  0.125315  0  1.013415  0
+H  H25  1  0.68761276  0.48479928  0.77409053  1  0  0.118419  0  0.950298  0  0  0.127808  0  1.011552  0  0  0.131348  0  1.009007  0  0.137078  0  0.119528  0.125283  0  1.013427  0
+H  H26  1  0.84218605  0.57558650  0.20730603  1  0  0.11438  0  0.941234  0  0  0.126003  0  0.997914  0  0  0.129104  0  0.996327  0  0.106309  0  0.114031  0.123554  0  0.999587  0
+H  H27  1  0.15781207  0.42441102  0.79269333  1  0  0.114374  0  0.941249  0  0  0.125999  0  0.997925  0  0  0.1291  0  0.996339  0  0.10631  0  0.114036  0.123552  0  0.999597  0
+H  H28  1  0.78706380  0.42079296  0.30696271  1  0  0.104729  0  0.952324  0  0  0.11469  0  1.012693  0  0  0.117942  0  1.011505  0  0.106385  0  0.106326  0.112374  0  1.013666  0
+H  H29  1  0.21293844  0.57920662  0.69303757  1  0  0.104759  0  0.9523  0  0  0.114729  0  1.012658  0  0  0.117971  0  1.011481  0  0.106365  0  0.106337  0.112412  0  1.013633  0
+H  H30  1  0.51386201  0.17266977  0.88211396  1  0  0.107241  0  0.952245  0  0  0.114005  0  1.018925  0  0  0.117954  0  1.015402  0  0.098086  0  0.106908  0.110949  0  1.021845  0
+H  H31  1  0.48614090  0.82733187  0.11788641  1  0  0.107194  0  0.952284  0  0  0.113965  0  1.018961  0  0  0.117912  0  1.015437  0  0.098115  0  0.106896  0.110908  0  1.021879  0
+H  H32  1  0.58892085  0.97357586  0.83279631  1  0  0.106172  0  0.952496  0  0  0.117392  0  1.008059  0  0  0.121055  0  1.006327  0  0.088874  0  0.104183  0.114722  0  1.009654  0
+H  H33  1  0.41107793  0.02642372  0.16720424  1  0  0.106172  0  0.952475  0  0  0.117392  0  1.008042  0  0  0.121055  0  1.006311  0  0.088864  0  0.104183  0.114722  0  1.009637  0
+H  H34  1  0.44607764  0.73514889  0.85716733  1  0  0.101444  0  0.953179  0  0  0.113845  0  1.012929  0  0  0.11685  0  1.010722  0  0.087902  0  0.110027  0.11171  0  1.014449  0
+H  H35  1  0.55391998  0.26485069  0.14283204  1  0  0.101462  0  0.953119  0  0  0.113855  0  1.012885  0  0  0.116862  0  1.010674  0  0.087858  0  0.110008  0.111715  0  1.014413  0
+H  H36  1  0.13813494  0.90127217  0.97190369  1  0  0.122081  0  0.939543  0  0  0.127886  0  1.006408  0  0  0.132599  0  1.001876  0  0.149668  0  0.118746  0.124788  0  1.009257  0
+H  H37  1  0.86186599  0.09873050  0.02809547  1  0  0.122004  0  0.939571  0  0  0.127808  0  1.006444  0  0  0.13252  0  1.001916  0  0.149616  0  0.118712  0.12471  0  1.009294  0
+H  H38  1  0.29552881  0.28368523  0.18262894  1  0  0.445784  0  0.851216  0  0  0.4164  0  0.911615  0  0  0.426607  0  0.896767  0  0.654996  0  0.298971  0.408818  0  0.922559  0
+H  H39  1  0.70446997  0.71631436  0.81737052  1  0  0.445805  0  0.851192  0  0  0.41643  0  0.911573  0  0  0.426637  0  0.896725  0  0.65499  0  0.298984  0.408848  0  0.922517  0
+H  H40  1  0.19503931  0.16566524  0.11840397  1  0  0.452469  0  0.803959  0  0  0.435087  0  0.851401  0  0  0.443752  0  0.838751  0  0.635764  0  0.331512  0.428669  0  0.860644  0
+H  H41  1  0.80495947  0.83433434  0.88159603  1  0  0.452512  0  0.803896  0  0  0.435132  0  0.851336  0  0  0.443797  0  0.838686  0  0.635771  0  0.331539  0.428715  0  0.860576  0
+H  H42  1  0.51084135  0.58261883  0.08299471  1  0  0.452373  0  0.837129  0  0  0.424318  0  0.896206  0  0  0.435334  0  0.879827  0  0.663367  0  0.308088  0.41643  0  0.907743  0
+H  H43  1  0.48915661  0.41738179  0.91700525  1  0  0.452375  0  0.837131  0  0  0.424343  0  0.896166  0  0  0.435357  0  0.879789  0  0.663369  0  0.308121  0.416457  0  0.907696  0
+H  H44  1  0.54428959  0.44041389  0.07664292  1  0  0.4361  0  0.869317  0  0  0.404794  0  0.934911  0  0  0.41605  0  0.918331  0  0.666007  0  0.300186  0.396951  0  0.946097  0
+H  H45  1  0.45570919  0.55958569  0.92335763  1  0  0.436066  0  0.869361  0  0  0.404754  0  0.934965  0  0  0.416011  0  0.918384  0  0.666004  0  0.300167  0.39691  0  0.946153  0
+C  C46  1  0.47579764  0.79377803  0.45448259  1  0  0.122907  0  3.707993  0  0  0.091793  0  3.967479  0  0  0.097909  0  3.984526  0  0.479967  0  0.04287  0.087774  0  3.955822  0
+C  C47  1  0.52420162  0.20621949  0.54551849  1  0  0.122868  0  3.707905  0  0  0.091782  0  3.96738  0  0  0.097894  0  3.984427  0  0.480089  0  0.042896  0.087767  0  3.955722  0
+C  C48  1  0.34866699  0.77688068  0.39529090  1  0  -0.101246  0  3.719768  0  0  -0.117152  0  3.977509  0  0  -0.123131  0  3.998429  0  -0.006407  0  -0.083949  -0.113478  0  3.963847  0
+C  C49  1  0.65133228  0.22311684  0.60471019  1  0  -0.101186  0  3.71972  0  0  -0.117091  0  3.97745  0  0  -0.123071  0  3.998374  0  -0.006538  0  -0.083893  -0.113417  0  3.963791  0
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+O  O122  1  0.22543482  0.60553668  0.10147005  1  0  -0.770203  0  2.056931  0  0  -0.721834  0  2.329827  0  0  -0.743265  0  2.313607  0  -1.353915  0  -0.39755  -0.698762  0  2.340623  0
+O  O123  1  0.77456280  0.39446290  0.89852986  1  0  -0.770195  0  2.056879  0  0  -0.72183  0  2.329792  0  0  -0.743262  0  2.313569  0  -1.353709  0  -0.397567  -0.698755  0  2.34059  0
+O  O124  1  0.97403340  0.67028205  0.09845842  1  0  -0.772219  0  2.100242  0  0  -0.730136  0  2.374321  0  0  -0.750454  0  2.357615  0  -1.349753  0  -0.402865  -0.707662  0  2.38679  0
+O  O125  1  0.02596489  0.32971959  0.90154159  1  0  -0.772209  0  2.100303  0  0  -0.730124  0  2.374381  0  0  -0.750438  0  2.35767  0  -1.349727  0  -0.402888  -0.707653  0  2.38685  0
+O  O126  1  0.15819219  0.14428828  0.99652238  1  0  -0.690886  0  1.964009  0  0  -0.648872  0  2.199252  0  0  -0.672389  0  2.187853  0  -1.174532  0  -0.376824  -0.626155  0  2.206301  0
+O  O127  1  0.84180807  0.85571233  0.00347722  1  0  -0.69091  0  1.96392  0  0  -0.64889  0  2.19917  0  0  -0.672405  0  2.187766  0  -1.174541  0  -0.376839  -0.626171  0  2.206218  0
+O  O128  1  0.34668032  0.29026774  0.94997610  1  0  -0.729388  0  2.025942  0  0  -0.677501  0  2.265585  0  0  -0.702843  0  2.254487  0  -1.1977  0  -0.38054  -0.654111  0  2.273813  0
+O  O129  1  0.65331484  0.70973493  0.05002205  1  0  -0.729446  0  2.026053  0  0  -0.677541  0  2.265702  0  0  -0.702884  0  2.254606  0  -1.198426  0  -0.380563  -0.654144  0  2.273929  0
+O  O130  1  0.29095798  0.57908311  0.94929636  1  0  -0.722279  0  2.076904  0  0  -0.666422  0  2.31833  0  0  -0.692177  0  2.307017  0  -1.188842  0  -0.365377  -0.642042  0  2.327718  0
+O  O131  1  0.70904097  0.42092059  0.05070483  1  0  -0.722251  0  2.076951  0  0  -0.666465  0  2.318388  0  0  -0.692195  0  2.307012  0  -1.188833  0  -0.365442  -0.642079  0  2.327774  0
+O  O132  1  0.06517797  0.63757432  0.95153319  1  0  -0.805974  0  2.140598  0  0  -0.770076  0  2.417797  0  0  -0.794063  0  2.403304  0  -1.220973  0  -0.417924  -0.739837  0  2.426184  0
+O  O133  1  0.93482066  0.36242835  0.04846578  1  0  -0.805987  0  2.140566  0  0  -0.77013  0  2.417727  0  0  -0.794123  0  2.403232  0  -1.220916  0  -0.417992  -0.739896  0  2.426111  0
+O  O134  1  0.22103458  0.26354757  0.13369779  1  0  -0.919859  0  1.839485  0  0  -0.880729  0  2.021773  0  0  -0.898672  0  1.991933  0  -1.273319  0  -0.638926  -0.859819  0  2.047161  0
+O  O135  1  0.77896419  0.73645201  0.86630221  1  0  -0.919919  0  1.839431  0  0  -0.880795  0  2.021725  0  0  -0.898737  0  1.991882  0  -1.273317  0  -0.638966  -0.859882  0  2.047118  0
+O  O136  1  0.46262895  0.48469429  0.08993524  1  0  -0.920875  0  1.831454  0  0  -0.884819  0  2.021786  0  0  -0.902443  0  1.987842  0  -1.313825  0  -0.659266  -0.864623  0  2.049169  0
+O  O137  1  0.53737017  0.51530632  0.91006481  1  0  -0.920832  0  1.831484  0  0  -0.884786  0  2.021822  0  0  -0.902407  0  1.987878  0  -1.31377  0  -0.659278  -0.86459  0  2.049216  0

qmof_database/relaxed_structures/qmof-230167f.cif

@@ -0,0 +1,115 @@
+# generated using pymatgen
+data_CuAgH12C12N3O7
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.72304784
+_cell_length_b   8.41138452
+_cell_length_c   13.45217517
+_cell_angle_alpha   91.32329632
+_cell_angle_beta   97.73835574
+_cell_angle_gamma   117.24370484
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuAgH12C12N3O7
+_chemical_formula_sum   'Cu2 Ag2 H24 C24 N6 O14'
+_cell_volume   766.28824016
+_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
+Cu  Cu0  1  0.39755125  0.94072119  0.66716361  1  0.93972  -0.677707  1.777204  -0.503  0.936172  -0.776713  2.171482  -0.626  1.027617  -0.848501  2.104395  -0.723  0.711608  0.875143  -0.724142  2.227801  -0.563
+Cu  Cu1  1  0.60244628  0.05927718  0.33283407  1  0.939705  -0.677707  1.777214  -0.503  0.936163  -0.77671  2.171471  -0.626  1.027608  -0.8485  2.104387  -0.723  0.71157  0.875069  -0.724141  2.227877  -0.563
+Ag  Ag2  1  0.41751567  0.40039091  0.18214923  1  0.6691  -0.001374  1.490101  -0.001  0.547529  -0.00054  1.946633  0.0  0.56981  -0.000118  1.900762  0.0  0.548569  0.532487  -0.001418  1.978448  -0.001
+Ag  Ag3  1  0.58248989  0.59961552  0.81784695  1  0.669033  -0.001367  1.48985  -0.001  0.547438  -0.00054  1.946354  0.0  0.569722  -0.000117  1.900476  0.0  0.548533  0.532392  -0.001416  1.978174  -0.001
+H  H4  1  0.89756046  0.99804627  0.74922844  1  0.149913  0.000519  0.953123  0.001  0.165275  7e-06  1.016807  0.0  0.169278  2.9e-05  1.013758  0.0  0.099376  0.162327  -4.2e-05  1.019041  0.0
+H  H5  1  0.10242974  0.00194539  0.25077527  1  0.149883  0.000519  0.953163  0.001  0.165253  7e-06  1.016844  0.0  0.169258  2.9e-05  1.013791  0.0  0.099353  0.162296  -4.2e-05  1.019089  0.0
+H  H6  1  0.96588197  0.96629804  0.87663873  1  0.139707  -0.000497  0.938185  -0.001  0.158209  -0.000697  1.001043  -0.001  0.159974  -0.000482  1.000874  -0.001  0.100471  0.156763  -0.000885  1.001381  -0.001
+H  H7  1  0.03412000  0.03369364  0.12336514  1  0.139675  -0.000498  0.938163  -0.001  0.158172  -0.000697  1.001033  -0.001  0.159937  -0.000482  1.000864  -0.001  0.100458  0.156729  -0.000885  1.001367  -0.001
+H  H8  1  0.03540908  0.18693206  0.84159475  1  0.153896  0.000499  0.962771  0.0  0.172443  0.00025  1.021162  0.0  0.174518  0.000318  1.020979  0.0  0.103779  0.17087  0.000177  1.021366  0.0
+H  H9  1  0.96458834  0.81306095  0.15840954  1  0.15384  0.000498  0.962797  0.0  0.172402  0.00025  1.021174  0.0  0.17448  0.000318  1.020991  0.0  0.103754  0.170832  0.000177  1.021377  0.0
+H  H10  1  0.87603934  0.33014586  0.90404156  1  0.155538  0.000783  0.954117  0.001  0.170557  0.000177  1.015975  0.0  0.174395  0.000143  1.012929  0.0  0.102266  0.16761  0.000183  1.01835  0.0
+H  H11  1  0.12395613  0.66984848  0.09595665  1  0.155511  0.000783  0.954062  0.001  0.170456  0.000177  1.015994  0.0  0.174291  0.000143  1.012953  0.0  0.102251  0.167513  0.000183  1.018371  0.0
+H  H12  1  0.72621187  0.37222653  0.98033272  1  0.137818  -0.000223  0.970658  0.0  0.151385  -0.000316  1.038319  0.0  0.153261  -0.000171  1.038052  0.0  0.096898  0.149916  -0.00043  1.038679  -0.001
+H  H13  1  0.27378560  0.62776915  0.01966567  1  0.137758  -0.000223  0.97068  0.0  0.151328  -0.000316  1.038331  0.0  0.153202  -0.000171  1.038066  0.0  0.09688  0.149861  -0.00043  1.038692  -0.001
+H  H14  1  0.75226964  0.17416254  0.98928114  1  0.145147  0.000156  0.92207  0.0  0.165563  -0.000142  0.977952  0.0  0.166944  -5.9e-05  0.97922  0.0  0.101994  0.164413  -0.000224  0.977251  0.0
+H  H15  1  0.24772385  0.82583045  0.01071690  1  0.14508  0.000155  0.922168  0.0  0.165499  -0.000142  0.978036  0.0  0.166878  -5.9e-05  0.979306  0.0  0.101987  0.164351  -0.000224  0.977337  0.0
+H  H16  1  0.95101345  0.67115529  0.39530076  1  0.143208  0.000497  0.934119  0.0  0.167154  3.1e-05  0.984271  0.0  0.169829  2.8e-05  0.983334  0.0  0.102815  0.165167  2.1e-05  0.985074  0.0
+H  H17  1  0.04898477  0.32884442  0.60469997  1  0.143235  0.000494  0.934107  0.0  0.167175  3.1e-05  0.98426  0.0  0.16985  2.8e-05  0.983325  0.0  0.102822  0.165189  2e-05  0.985062  0.0
+H  H18  1  0.12534557  0.69579630  0.31392671  1  0.156076  0.000162  0.935493  0.0  0.174435  -5e-05  0.995723  0.0  0.177108  3.3e-05  0.995609  0.0  0.109103  0.172433  -0.000118  0.995959  0.0
+H  H19  1  0.87465003  0.30420341  0.68607158  1  0.156092  0.00016  0.935465  0.0  0.174458  -5e-05  0.995684  0.0  0.177132  3.3e-05  0.995569  0.0  0.109104  0.172456  -0.000118  0.995919  0.0
+H  H20  1  0.02085185  0.49827119  0.37612606  1  0.150576  5.9e-05  0.932356  0.0  0.168863  -0.00015  0.99106  0.0  0.17054  -6.6e-05  0.991912  0.0  0.106077  0.167467  -0.000221  0.990683  0.0
+H  H21  1  0.97914768  0.50172853  0.62387551  1  0.150538  5.8e-05  0.932398  0.0  0.16883  -0.00015  0.9911  0.0  0.170507  -6.6e-05  0.991951  0.0  0.106065  0.167434  -0.000221  0.990722  0.0
+H  H22  1  0.88280255  0.83655283  0.59415731  1  0.159812  0.000419  0.94047  0.001  0.177695  -5e-06  0.997828  0.0  0.18192  3e-05  0.994988  0.0  0.105032  0.174625  -5.9e-05  0.999882  0.0
+H  H23  1  0.11719766  0.16344824  0.40584507  1  0.159822  0.000423  0.940483  0.001  0.177707  -5e-06  0.997836  0.0  0.181932  2.9e-05  0.994996  0.0  0.105044  0.174634  -5.9e-05  0.999893  0.0
+H  H24  1  0.73481649  0.65263972  0.49960758  1  0.122945  -0.00038  0.966216  0.0  0.142757  -0.000494  1.027162  0.0  0.143497  -0.000343  1.029033  0.0  0.094092  0.14208  -0.000614  1.026057  -0.001
+H  H25  1  0.26518372  0.34736134  0.50039481  1  0.122919  -0.00038  0.966233  0.0  0.142728  -0.000494  1.027178  0.0  0.143467  -0.000343  1.029051  0.0  0.094073  0.142054  -0.000615  1.026071  -0.001
+H  H26  1  0.83509643  0.87545101  0.46574042  1  0.150822  0.000593  0.939812  0.0  0.16994  0.000286  1.001377  0.0  0.172723  0.000312  1.000267  0.0  0.10679  0.167834  0.000254  1.002318  0.0
+H  H27  1  0.16490248  0.12455005  0.53426112  1  0.1508  0.000593  0.939836  0.0  0.169938  0.000286  1.001366  0.0  0.17272  0.000312  1.000257  0.0  0.106794  0.167831  0.000254  1.002309  0.0
+C  C28  1  0.01342799  0.05334076  0.81545691  1  -0.430871  -0.012602  3.639786  -0.014  -0.508618  -0.0075  3.868529  -0.009  -0.517138  -0.004697  3.871813  -0.006  -0.24684  -0.502356  -0.009732  3.866318  -0.011
+C  C29  1  0.98657204  0.94665225  0.18454609  1  -0.430764  -0.012599  3.639705  -0.014  -0.508502  -0.0075  3.868463  -0.009  -0.517015  -0.004697  3.87173  -0.006  -0.246771  -0.502238  -0.009732  3.866269  -0.011
+C  C30  1  0.20224101  0.06444213  0.79216328  1  0.534931  0.009999  3.698395  0.009  0.51715  0.002568  3.974497  0.003  0.549535  0.003422  3.97618  0.003  0.15321  0.495032  0.001164  3.972677  0.002
+C  C31  1  0.79775646  0.93555356  0.20783510  1  0.53502  0.010003  3.698184  0.009  0.517139  0.002567  3.974421  0.003  0.549519  0.003423  3.976107  0.003  0.1532  0.495022  0.001165  3.9726  0.002
+C  C32  1  0.37428911  0.14166976  0.86895058  1  -0.370914  -0.006609  3.832552  -0.01  -0.36515  -0.002929  4.096864  -0.005  -0.392492  -0.001039  4.117988  -0.003  -0.058379  -0.346844  -0.004605  4.082648  -0.007
+C  C33  1  0.62570643  0.85832726  0.13104767  1  -0.370912  -0.006611  3.832326  -0.01  -0.365038  -0.00293  4.096621  -0.005  -0.392378  -0.001041  4.117746  -0.003  -0.058382  -0.346727  -0.004605  4.082394  -0.007
+C  C34  1  0.56586593  0.16624195  0.85534966  1  0.516985  0.010312  3.712754  0.009  0.498728  0.003148  3.991072  0.003  0.530604  0.00394  3.993983  0.003  0.148004  0.477141  0.002  3.988159  0.003
+C  C35  1  0.43413029  0.83375642  0.14464791  1  0.516982  0.010312  3.712862  0.009  0.498642  0.003149  3.991256  0.003  0.530515  0.00394  3.994171  0.003  0.148003  0.477054  0.002  3.988339  0.003
+C  C36  1  0.73987663  0.26816876  0.93652100  1  -0.42814  -0.012867  3.64656  -0.014  -0.502558  -0.00758  3.875983  -0.009  -0.510963  -0.00479  3.879616  -0.006  -0.246956  -0.496471  -0.009765  3.873688  -0.011
+C  C37  1  0.26011959  0.73182960  0.06347584  1  -0.427942  -0.012869  3.646579  -0.014  -0.502265  -0.007581  3.876012  -0.009  -0.510667  -0.004789  3.879651  -0.006  -0.246901  -0.496183  -0.009765  3.87372  -0.011
+C  C38  1  0.35684934  0.20806122  0.96190455  1  0.367004  0.003849  3.820799  0.003  0.35438  0.001226  4.080087  0.001  0.371619  0.00099  4.101863  0.001  0.207727  0.342311  0.001322  4.066086  0.001
+C  C39  1  0.64315410  0.79193848  0.03808617  1  0.36668  0.003788  3.821393  0.003  0.35402  0.001226  4.080672  0.001  0.371252  0.000986  4.102445  0.001  0.207664  0.341954  0.001321  4.066675  0.001
+C  C40  1  0.07306584  0.64420415  0.38431280  1  -0.420003  -0.010636  3.621715  -0.012  -0.494776  -0.006343  3.844445  -0.008  -0.503531  -0.004166  3.849292  -0.005  -0.243369  -0.488543  -0.008069  3.8413  -0.009
+C  C41  1  0.92693637  0.35579826  0.61568753  1  -0.41997  -0.01063  3.621679  -0.012  -0.494776  -0.006343  3.844446  -0.008  -0.503529  -0.004165  3.849291  -0.005  -0.243385  -0.488545  -0.00807  3.841299  -0.009
+C  C42  1  0.23844712  0.73129481  0.47131738  1  0.527011  0.010306  3.706719  0.009  0.506761  0.003998  3.984671  0.003  0.538092  0.004367  3.987169  0.003  0.149985  0.485454  0.003565  3.981955  0.003
+C  C43  1  0.76155446  0.26870893  0.52868068  1  0.526838  0.010306  3.706828  0.009  0.506616  0.003998  3.984765  0.003  0.537944  0.004366  3.987274  0.003  0.149992  0.485311  0.003564  3.982042  0.003
+C  C44  1  0.41699158  0.71870793  0.46832480  1  -0.385136  -0.003791  3.848287  -0.007  -0.383304  -0.00094  4.128231  -0.004  -0.409033  0.000511  4.146337  -0.002  -0.062348  -0.365673  -0.002347  4.115351  -0.006
+C  C45  1  0.58301205  0.28129984  0.53167274  1  -0.384968  -0.003793  3.848093  -0.007  -0.383114  -0.00094  4.127977  -0.004  -0.408846  0.000509  4.1461  -0.002  -0.062307  -0.365489  -0.002347  4.115094  -0.006
+C  C46  1  0.59153130  0.80407644  0.54311259  1  0.519004  0.010357  3.723104  0.009  0.497266  0.003999  4.004688  0.003  0.528164  0.004447  4.007571  0.003  0.147077  0.476291  0.003476  4.001768  0.003
+C  C47  1  0.40847159  0.19592730  0.45688707  1  0.518853  0.010362  3.723296  0.009  0.497083  0.003999  4.004937  0.003  0.527982  0.004447  4.007821  0.003  0.146993  0.476109  0.003475  4.002012  0.003
+C  C48  1  0.77214105  0.79075667  0.52578944  1  -0.426079  -0.010613  3.646493  -0.012  -0.505206  -0.00636  3.876925  -0.008  -0.513247  -0.004126  3.880274  -0.005  -0.24536  -0.499399  -0.008144  3.874719  -0.009
+C  C49  1  0.22785854  0.20924573  0.47421217  1  -0.426034  -0.010619  3.646544  -0.012  -0.505153  -0.00636  3.876965  -0.008  -0.51319  -0.004127  3.880314  -0.005  -0.245362  -0.499346  -0.008145  3.87476  -0.009
+C  C50  1  0.42243663  0.62138354  0.38347452  1  0.356694  0.003367  3.839665  0.002  0.33543  0.001483  4.1121  0.001  0.351727  0.001308  4.132994  0.0  0.203453  0.324107  0.001538  4.098389  0.001
+C  C51  1  0.57756974  0.37862962  0.61652851  1  0.356731  0.003313  3.840005  0.002  0.335449  0.001485  4.112432  0.001  0.351741  0.0013  4.133328  0.0  0.203531  0.324128  0.001537  4.098719  0.001
+N  N52  1  0.34392765  0.26309251  0.03974779  1  -0.460072  -0.002603  2.992294  -0.003  -0.408216  -0.000816  3.301227  -0.001  -0.427245  -0.000182  3.304351  0.0  -0.372579  -0.395884  -0.001519  3.299757  -0.002
+N  N53  1  0.65608333  0.73692200  0.96025486  1  -0.459711  -0.002559  2.992921  -0.003  -0.407811  -0.000815  3.301763  -0.001  -0.426831  -0.000178  3.304873  0.0  -0.372439  -0.395487  -0.001517  3.300314  -0.002
+N  N54  1  0.42176293  0.53771857  0.31271153  1  -0.448114  -0.001499  3.00767  -0.002  -0.391702  -0.000273  3.325302  -0.001  -0.408663  0.000185  3.327724  0.0  -0.370436  -0.38073  -0.000825  3.324296  -0.001
+N  N55  1  0.57824045  0.46227845  0.68728287  1  -0.448107  -0.001459  3.008295  -0.002  -0.39168  -0.000274  3.325918  -0.001  -0.408639  0.000191  3.328339  0.0  -0.370457  -0.380707  -0.000824  3.324908  -0.001
+N  N56  1  0.81372884  0.38690728  0.18881676  1  0.701209  0.000252  4.142615  0.0  0.750066  0.000188  4.405257  0.0  0.77881  0.000165  4.411297  0.0  0.094362  0.730635  0.000183  4.400187  0.0
+N  N57  1  0.18627996  0.61309783  0.81118709  1  0.701142  0.000255  4.142597  0.0  0.750073  0.000189  4.405151  0.0  0.778812  0.000164  4.411199  0.0  0.094385  0.730641  0.000183  4.400085  0.0
+O  O58  1  0.20213530  0.00727974  0.70393372  1  -0.513079  -0.083922  2.115223  -0.115  -0.486587  -0.055068  2.394954  -0.083  -0.528127  -0.040322  2.386971  -0.067  -0.286926  -0.458771  -0.064534  2.400536  -0.092
+O  O59  1  0.79785825  0.99271594  0.29606436  1  -0.513146  -0.083932  2.115152  -0.115  -0.48665  -0.055071  2.394961  -0.083  -0.528199  -0.040323  2.386997  -0.067  -0.286955  -0.458819  -0.064536  2.400551  -0.092
+O  O60  1  0.59786278  0.10436718  0.77666200  1  -0.504533  -0.087194  2.10496  -0.119  -0.473042  -0.056876  2.379286  -0.086  -0.515689  -0.041658  2.374187  -0.069  -0.284847  -0.44449  -0.066615  2.382838  -0.095
+O  O61  1  0.40213475  0.89563118  0.22333493  1  -0.50456  -0.087197  2.104905  -0.119  -0.473044  -0.056879  2.379259  -0.086  -0.515683  -0.041659  2.37415  -0.069  -0.284858  -0.444476  -0.066616  2.382813  -0.095
+O  O62  1  0.21268097  0.81346593  0.54353932  1  -0.511448  -0.070379  2.104175  -0.097  -0.473002  -0.047266  2.375281  -0.071  -0.511093  -0.035567  2.367308  -0.059  -0.285257  -0.4471  -0.054906  2.380607  -0.078
+O  O63  1  0.78731718  0.18653111  0.45646062  1  -0.511417  -0.070375  2.104183  -0.097  -0.472954  -0.047263  2.375233  -0.071  -0.511034  -0.035564  2.367249  -0.059  -0.285266  -0.447039  -0.054904  2.380562  -0.078
+O  O64  1  0.60431265  0.89609785  0.62229453  1  -0.506074  -0.07153  2.108628  -0.098  -0.466032  -0.048501  2.379113  -0.073  -0.503623  -0.036497  2.370531  -0.06  -0.280599  -0.440667  -0.056356  2.385178  -0.08
+O  O65  1  0.39568357  0.10390052  0.37770602  1  -0.506029  -0.071528  2.10868  -0.098  -0.46598  -0.048499  2.37917  -0.073  -0.503573  -0.036495  2.370596  -0.06  -0.280568  -0.440598  -0.056355  2.385231  -0.08
+O  O66  1  0.67674925  0.30188324  0.24208627  1  -0.557201  0.001861  1.891156  0.0  -0.55733  0.001731  2.166057  0.0  -0.579355  0.002065  2.152325  0.001  -0.235296  -0.540986  0.001287  2.175319  0.0
+O  O67  1  0.32326161  0.69812590  0.75792002  1  -0.557171  0.001873  1.891167  0.0  -0.557295  0.001728  2.166017  0.0  -0.579322  0.002074  2.152287  0.001  -0.235286  -0.540966  0.001287  2.175283  0.0
+O  O68  1  0.94542914  0.34182982  0.18253549  1  -0.447672  0.000162  1.733194  0.0  -0.443856  0.000148  1.938087  0.0  -0.456265  0.000146  1.932662  0.0  -0.182435  -0.434754  0.00016  1.941378  0.0
+O  O69  1  0.05457699  0.65817260  0.81746886  1  -0.447602  0.000163  1.733128  0.0  -0.443809  0.000148  1.937999  0.0  -0.456219  0.000143  1.932578  0.0  -0.182428  -0.434705  0.00016  1.94129  0.0
+O  O70  1  0.80758997  0.51586022  0.14434729  1  -0.487778  0.000292  1.793466  0.0  -0.468397  0.000317  2.002598  0.0  -0.483535  0.000349  1.995784  0.0  -0.191056  -0.457452  0.000241  2.007079  0.0
+O  O71  1  0.19241348  0.48413951  0.85565459  1  -0.487806  0.000272  1.793466  0.0  -0.468476  0.000318  2.002585  0.0  -0.483594  0.000343  1.995746  0.0  -0.191097  -0.457524  0.000241  2.007058  0.0

qmof_database/relaxed_structures/qmof-2301fd8.cif

@@ -0,0 +1,117 @@
+# generated using pymatgen
+data_Cu2H14C20Br3N4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.76708214
+_cell_length_b   9.08664673
+_cell_length_c   13.75372428
+_cell_angle_alpha   72.21190222
+_cell_angle_beta   74.25314042
+_cell_angle_gamma   84.89160883
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu2H14C20Br3N4
+_chemical_formula_sum   'Cu4 H28 C40 Br6 N8'
+_cell_volume   1004.11046180
+_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  0.17637397  0.61888766  0.36872908  1  0.600914  0.546974  -0.607076  2.530651  -0.471
+Cu  Cu1  1  0.82387105  0.38143619  0.63130941  1  0.603827  0.549591  0.628683  2.530664  0.474
+Cu  Cu2  1  0.44926757  0.85584860  0.05811726  1  0.315976  0.306791  -0.123075  2.615882  -0.101
+Cu  Cu3  1  0.55065491  0.14421450  0.94208711  1  0.315285  0.30542  -0.11014  2.614701  -0.091
+H  H4  1  0.06911750  0.25935037  0.18181157  1  0.099317  0.115533  -0.000635  1.057849  -0.001
+H  H5  1  0.93076514  0.74045248  0.81849030  1  0.099424  0.115887  0.000636  1.057828  0.001
+H  H6  1  0.76044144  0.66047020  0.17179287  1  0.099437  0.121909  -0.000627  1.049353  -0.001
+H  H7  1  0.23956908  0.33937168  0.82845821  1  0.099497  0.122081  0.000627  1.049386  0.001
+H  H8  1  0.41006174  0.39066032  0.47846866  1  0.105331  0.08892  -0.001106  1.027874  -0.002
+H  H9  1  0.58940260  0.60837282  0.52212972  1  0.105625  0.089335  0.001196  1.027396  0.002
+H  H10  1  0.53003077  0.13508556  0.46915112  1  0.101429  0.109909  -0.000254  1.034294  0.0
+H  H11  1  0.47003455  0.86430522  0.53083723  1  0.101396  0.110372  0.000298  1.034343  0.0
+H  H12  1  0.75127655  0.89292162  0.19273445  1  0.101731  0.1257  -0.000644  1.027497  -0.001
+H  H13  1  0.24940515  0.10736239  0.80669344  1  0.101776  0.125548  0.000711  1.027685  0.001
+H  H14  1  0.25992789  0.13692431  0.24846319  1  0.098136  0.116298  -0.000628  1.042077  -0.001
+H  H15  1  0.74036250  0.86327005  0.75123300  1  0.098368  0.116239  0.000704  1.040959  0.001
+H  H16  1  0.06153848  0.91169459  0.43862007  1  0.105962  0.080382  -0.001151  1.031583  -0.001
+H  H17  1  0.93732072  0.08811669  0.56194543  1  0.106518  0.081497  0.001234  1.031258  0.001
+H  H18  1  0.44526186  0.00062154  0.35387344  1  0.100285  0.105605  6e-05  1.022251  0.0
+H  H19  1  0.55497161  0.99927986  0.64576933  1  0.100426  0.105786  -5.8e-05  1.02199  0.0
+H  H20  1  0.86754257  0.12895698  0.39230464  1  0.088258  0.104647  0.000185  1.072323  -0.001
+H  H21  1  0.13179795  0.87110346  0.60772316  1  0.08832  0.104665  -0.000163  1.072582  0.001
+H  H22  1  0.71465725  0.11879072  0.26437968  1  0.105183  0.101881  9.2e-05  1.018261  0.0
+H  H23  1  0.28547316  0.88134253  0.73519712  1  0.104974  0.101846  -7.6e-05  1.016993  0.0
+H  H24  1  0.58488797  0.49097877  0.16710922  1  0.10107  0.120257  -1.4e-05  1.02711  0.0
+H  H25  1  0.41512066  0.50907512  0.83302190  1  0.100861  0.119913  3e-06  1.027841  0.0
+H  H26  1  0.86986135  0.15647710  0.95382809  1  0.100962  0.081451  -0.000243  1.027222  0.0
+H  H27  1  0.13007672  0.84395375  0.04597102  1  0.101045  0.081611  -0.000174  1.027656  0.0
+H  H28  1  0.02228683  0.27531868  0.03672188  1  0.089589  0.1123  -0.00013  1.066749  0.0
+H  H29  1  0.97767706  0.72460925  0.96335720  1  0.089584  0.112326  -3.7e-05  1.06677  0.0
+H  H30  1  0.45110535  0.35926664  0.07812785  1  0.105999  0.079332  -0.000166  1.023752  0.0
+H  H31  1  0.54891675  0.64110758  0.92182861  1  0.105892  0.078901  -0.000138  1.023835  0.0
+C  C32  1  0.11269871  0.42080537  0.25747766  1  0.120249  0.186548  -0.000224  4.002063  0.001
+C  C33  1  0.88766953  0.57936527  0.74239669  1  0.120183  0.186293  0.000459  4.002908  -0.001
+C  C34  1  0.92365452  0.78402553  0.27966752  1  0.120147  0.170867  -0.00163  3.954226  -0.002
+C  C35  1  0.07644302  0.21607152  0.72025251  1  0.120402  0.172071  0.001944  3.952854  0.002
+C  C36  1  0.23108621  0.33283660  0.31111761  1  0.11793  0.168445  -0.001714  3.952848  -0.002
+C  C37  1  0.76902682  0.66705053  0.68893868  1  0.11794  0.168145  0.002019  3.952097  0.002
+C  C38  1  0.03421120  0.36857477  0.19898455  1  -0.073801  -0.187346  -0.002104  3.872759  -0.003
+C  C39  1  0.96583592  0.63137499  0.80113211  1  -0.07374  -0.187607  0.002746  3.872518  0.003
+C  C40  1  0.86196848  0.59277866  0.19302300  1  -0.068098  -0.171529  -0.002236  3.841713  -0.003
+C  C41  1  0.13820641  0.40717105  0.80704026  1  -0.067658  -0.170935  0.002556  3.841362  0.003
+C  C42  1  0.37859775  0.32986310  0.42950688  1  0.051118  0.113302  0.001188  3.911788  0.002
+C  C43  1  0.62112227  0.66951450  0.57080171  1  0.052115  0.115301  -0.001012  3.910667  -0.002
+C  C44  1  0.44382629  0.18593896  0.42412072  1  -0.083592  -0.122632  -0.00237  3.947473  -0.003
+C  C45  1  0.55617523  0.81362013  0.57588468  1  -0.083088  -0.122576  0.002652  3.947983  0.003
+C  C46  1  0.90523915  0.45423090  0.16724425  1  0.013328  0.118765  0.003278  3.948978  0.003
+C  C47  1  0.09481153  0.54571037  0.83283930  1  0.0138  0.11912  -0.00286  3.94784  -0.003
+C  C48  1  0.81757685  0.90092935  0.24744970  1  -0.075953  -0.138119  -0.001933  3.897075  -0.002
+C  C49  1  0.18270897  0.09924482  0.75221913  1  -0.075645  -0.13789  0.001981  3.89562  0.002
+C  C50  1  0.95217737  0.64293496  0.24616581  1  0.125909  0.188469  0.00021  3.995626  0.001
+C  C51  1  0.04821559  0.35725312  0.75365535  1  0.125884  0.18758  0.000323  3.998801  -0.001
+C  C52  1  0.29227870  0.18904553  0.30175096  1  -0.078186  -0.146001  -0.001808  3.91769  -0.002
+C  C53  1  0.70788328  0.81093056  0.69808967  1  -0.077904  -0.145322  0.00195  3.916139  0.002
+C  C54  1  0.98922609  0.91351715  0.38500416  1  0.048635  0.105416  0.000923  3.932347  0.002
+C  C55  1  0.01008494  0.08637638  0.61528686  1  0.048404  0.104633  -0.000771  3.934053  -0.002
+C  C56  1  0.81711653  0.39329993  0.11084796  1  0.00461  0.089037  0.000629  3.97332  0.0
+C  C57  1  0.18289803  0.60668655  0.88926106  1  0.004552  0.089169  0.001247  3.972605  0.001
+C  C58  1  0.39881481  0.11380356  0.36018469  1  -0.068527  -0.031068  0.002297  3.958652  0.002
+C  C59  1  0.60128185  0.88598472  0.63963518  1  -0.068395  -0.031483  -0.002273  3.958428  -0.002
+C  C60  1  0.88273090  0.03279060  0.35838938  1  -0.087262  -0.128327  -0.002257  3.951876  -0.003
+C  C61  1  0.11678702  0.96721755  0.64162709  1  -0.086121  -0.127155  0.002572  3.953266  0.003
+C  C62  1  0.79703117  0.02640223  0.28789496  1  -0.065804  -0.014783  0.002194  3.943663  0.002
+C  C63  1  0.20293069  0.97367429  0.71184664  1  -0.065551  -0.014613  -0.002075  3.942484  -0.002
+C  C64  1  0.65395101  0.41872244  0.11999690  1  -0.083392  -0.164112  0.000123  3.914003  0.0
+C  C65  1  0.34605339  0.58133961  0.88007151  1  -0.083166  -0.163747  -0.000825  3.914876  -0.001
+C  C66  1  0.81190369  0.23264279  0.00086173  1  0.033084  0.094954  0.000294  3.929557  0.0
+C  C67  1  0.18803365  0.76765005  0.99904128  1  0.033199  0.095186  0.000594  3.929301  0.001
+C  C68  1  0.89555703  0.29894269  0.04849168  1  -0.089703  -0.172677  1.2e-05  3.960394  0.0
+C  C69  1  0.10440391  0.70110469  0.95154369  1  -0.0897  -0.173047  -0.000709  3.959606  -0.001
+C  C70  1  0.57828072  0.34622999  0.07041425  1  0.035958  0.08363  0.000413  3.938626  0.0
+C  C71  1  0.42170079  0.65404521  0.92952575  1  0.036013  0.084138  0.000734  3.938761  0.001
+Br  Br72  1  0.27298855  0.10235580  0.04733362  1  -0.268907  -0.451239  -0.017763  1.599122  -0.017
+Br  Br73  1  0.72681283  0.89740770  0.95299846  1  -0.268606  -0.450706  -0.019531  1.598965  -0.019
+Br  Br74  1  0.44311904  0.76325220  0.24168704  1  -0.293582  -0.481331  -0.008812  1.605332  -0.01
+Br  Br75  1  0.55705594  0.23680224  0.75832251  1  -0.295297  -0.483945  -0.003884  1.601992  -0.003
+Br  Br76  1  0.23164796  0.64727676  0.52309351  1  -0.278541  -0.47023  -0.08612  1.337435  -0.084
+Br  Br77  1  0.76923401  0.35338455  0.47649084  1  -0.279632  -0.472202  0.085831  1.334327  0.081
+N  N78  1  0.07418467  0.55790595  0.27593240  1  -0.352009  -0.280506  -0.05664  3.660465  -0.074
+N  N79  1  0.92667167  0.44259307  0.72358348  1  -0.352409  -0.280526  0.059507  3.666205  0.075
+N  N80  1  0.27340642  0.40057546  0.37544837  1  -0.331399  -0.242153  -0.04907  3.562031  -0.064
+N  N81  1  0.72621853  0.59894193  0.62496203  1  -0.331445  -0.241334  0.053149  3.563573  0.067
+N  N82  1  0.00923536  0.79219404  0.34687024  1  -0.332473  -0.242655  -0.050377  3.574082  -0.066
+N  N83  1  0.99023581  0.20759493  0.65347981  1  -0.332167  -0.242163  0.053577  3.574605  0.068
+N  N84  1  0.65443816  0.25365750  0.01166411  1  -0.362193  -0.195015  -0.003615  3.640376  -0.005
+N  N85  1  0.34549566  0.74672089  0.98816474  1  -0.361911  -0.195008  -0.003647  3.638795  -0.005

qmof_database/relaxed_structures/qmof-28b240f.cif

@@ -0,0 +1,129 @@
+# generated using pymatgen
+data_CdH12C18S2(IN3)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.97712264
+_cell_length_b   10.53049067
+_cell_length_c   11.64394693
+_cell_angle_alpha   93.17102693
+_cell_angle_beta   109.90014011
+_cell_angle_gamma   98.08159104
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH12C18S2(IN3)2
+_chemical_formula_sum   'Cd2 H24 C36 S4 I4 N12'
+_cell_volume   1131.87055056
+_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  0.79786232  0.17188727  0.96222585  1  0  0.760746  0  2.079494  0  0  0.590148  0  2.548884  0  0  0.635175  0  2.515315  0  0  0.528932  0.559192  0  2.56951  0
+Cd  Cd1  1  0.20213942  0.82811338  0.03777540  1  0  0.760751  0  2.079521  0  0  0.59016  0  2.5489  0  0  0.635185  0  2.515333  0  0  0.528947  0.559202  0  2.569532  0
+H  H2  1  0.78580595  0.56013271  0.26948800  1  0  0.125829  0  0.932678  0  0  0.132042  0  0.995565  0  0  0.136105  0  0.993188  0  0  0.111928  0.128874  0  0.997656  0
+H  H3  1  0.21419508  0.43986987  0.73051143  1  0  0.125801  0  0.932719  0  0  0.13203  0  0.995598  0  0  0.136093  0  0.99322  0  0  0.111919  0.128861  0  0.997691  0
+H  H4  1  0.21598196  0.65035687  0.27405345  1  0  0.06078  0  0.970608  0  0  0.066273  0  1.04288  0  0  0.068968  0  1.040077  0  0  0.097741  0.064269  0  1.044649  0
+H  H5  1  0.78401658  0.34964377  0.72594344  1  0  0.060751  0  0.970631  0  0  0.066253  0  1.042898  0  0  0.068947  0  1.040095  0  0  0.097758  0.064267  0  1.04465  0
+H  H6  1  0.88501424  0.42472849  0.14457679  1  0  0.072506  0  0.95993  0  0  0.076644  0  1.034954  0  0  0.079609  0  1.031536  0  0  0.100641  0.074402  0  1.037672  0
+H  H7  1  0.11498536  0.57527215  0.85542299  1  0  0.072465  0  0.959974  0  0  0.076607  0  1.034994  0  0  0.079573  0  1.031573  0  0  0.100628  0.07435  0  1.037724  0
+H  H8  1  0.48250594  0.19919143  0.96509672  1  0  0.067016  0  0.966301  0  0  0.073199  0  1.03833  0  0  0.075537  0  1.03641  0  0  0.103282  0.070665  0  1.041165  0
+H  H9  1  0.51749473  0.80080922  0.03490251  1  0  0.066995  0  0.966322  0  0  0.073187  0  1.038344  0  0  0.075522  0  1.036428  0  0  0.103282  0.070655  0  1.041176  0
+H  H10  1  0.36640866  0.32357495  0.08152993  1  0  0.107568  0  0.976645  0  0  0.116237  0  1.042069  0  0  0.119916  0  1.040221  0  0  0.094219  0.112307  0  1.04565  0
+H  H11  1  0.63359076  0.67642473  0.91847146  1  0  0.107574  0  0.976643  0  0  0.116244  0  1.042068  0  0  0.119922  0  1.040223  0  0  0.09423  0.112324  0  1.045642  0
+H  H12  1  0.28659622  0.50884333  0.13206897  1  0  0.119182  0  0.974437  0  0  0.12544  0  1.042551  0  0  0.12947  0  1.041201  0  0  0.094935  0.12193  0  1.044911  0
+H  H13  1  0.71340338  0.49115732  0.86792909  1  0  0.119184  0  0.974445  0  0  0.125442  0  1.042546  0  0  0.129471  0  1.041199  0  0  0.094934  0.121933  0  1.044908  0
+H  H14  1  0.18704718  0.99315814  0.33073808  1  0  0.099121  0  0.990391  0  0  0.10581  0  1.059668  0  0  0.109242  0  1.058037  0  0  0.093616  0.103884  0  1.060229  0
+H  H15  1  0.81295277  0.00683865  0.66926161  1  0  0.099068  0  0.990412  0  0  0.105758  0  1.059697  0  0  0.10919  0  1.058066  0  0  0.093603  0.103831  0  1.060258  0
+H  H16  1  0.74400533  0.87835126  0.30833908  1  0  0.119177  0  0.947775  0  0  0.122497  0  1.016761  0  0  0.126873  0  1.014115  0  0  0.105126  0.118876  0  1.019557  0
+H  H17  1  0.25599321  0.12164938  0.69166039  1  0  0.119166  0  0.947764  0  0  0.122478  0  1.016769  0  0  0.126851  0  1.01413  0  0  0.105134  0.118856  0  1.019564  0
+H  H18  1  0.23618235  0.83364517  0.42935536  1  0  0.125648  0  0.958615  0  0  0.132942  0  1.022509  0  0  0.137093  0  1.02031  0  0  0.108853  0.129678  0  1.024775  0
+H  H19  1  0.76381795  0.16635355  0.57064453  1  0  0.125629  0  0.958668  0  0  0.132943  0  1.022525  0  0  0.137094  0  1.020327  0  0  0.108858  0.129677  0  1.024793  0
+H  H20  1  0.28158298  0.67013355  0.57837146  1  0  0.083081  0  0.93121  0  0  0.085511  0  1.003105  0  0  0.088762  0  0.999427  0  0  0.112511  0.082882  0  1.006231  0
+H  H21  1  0.71841787  0.32986806  0.42163045  1  0  0.083082  0  0.931166  0  0  0.085505  0  1.003079  0  0  0.088756  0  0.999401  0  0  0.112513  0.082875  0  1.006205  0
+H  H22  1  0.09646170  0.11816667  0.15515499  1  0  0.065617  0  0.975571  0  0  0.06836  0  1.052516  0  0  0.071335  0  1.04976  0  0  0.094484  0.065427  0  1.05605  0
+H  H23  1  0.90353879  0.88183301  0.84484499  1  0  0.065597  0  0.975588  0  0  0.068362  0  1.052497  0  0  0.071337  0  1.049739  0  0  0.094479  0.065429  0  1.056031  0
+H  H24  1  0.67083501  0.00986649  0.13300386  1  0  0.062744  0  0.984428  0  0  0.06715  0  1.06155  0  0  0.070024  0  1.058476  0  0  0.093543  0.065529  0  1.062956  0
+H  H25  1  0.32916566  0.99013416  0.86699451  1  0  0.062765  0  0.984396  0  0  0.067167  0  1.061524  0  0  0.070042  0  1.058449  0  0  0.093547  0.065545  0  1.062933  0
+C  C26  1  0.50918829  0.53116438  0.26082967  1  0  0.256886  0  3.750571  0  0  0.253429  0  3.996559  0  0  0.2639  0  4.012992  0  0  0.134852  0.246398  0  3.98478  0
+C  C27  1  0.49081132  0.46883626  0.73917097  1  0  0.256865  0  3.750503  0  0  0.253422  0  3.996485  0  0  0.263896  0  4.012914  0  0  0.134827  0.246391  0  3.984706  0
+C  C28  1  0.71512481  0.48198593  0.20173074  1  0  -0.117466  0  3.67057  0  0  -0.138915  0  3.92237  0  0  -0.144126  0  3.939291  0  0  -0.071591  -0.135796  0  3.911208  0
+C  C29  1  0.28487711  0.51801568  0.79826976  1  0  -0.11748  0  3.670659  0  0  -0.138934  0  3.922452  0  0  -0.144143  0  3.939373  0  0  -0.071581  -0.135812  0  3.911285  0
+C  C30  1  0.55285368  0.65388588  0.44083168  1  0  0.352972  0  3.803919  0  0  0.341478  0  4.088836  0  0  0.357581  0  4.100174  0  0  0.241091  0.33043  0  4.080363  0
+C  C31  1  0.44714486  0.34611476  0.55916692  1  0  0.35296  0  3.803878  0  0  0.341454  0  4.088811  0  0  0.357557  0  4.100152  0  0  0.241103  0.330407  0  4.080336  0
+C  C32  1  0.32609345  0.62943948  0.30052699  1  0  0.16432  0  3.763463  0  0  0.136712  0  4.027223  0  0  0.146319  0  4.042347  0  0  0.04997  0.130875  0  4.015398  0
+C  C33  1  0.67390633  0.37056213  0.69947117  1  0  0.164353  0  3.763484  0  0  0.136729  0  4.027256  0  0  0.146336  0  4.04238  0  0  0.049968  0.130878  0  4.015424  0
+C  C34  1  0.77064381  0.40663772  0.13319879  1  0  0.136993  0  3.705032  0  0  0.103778  0  3.960299  0  0  0.111839  0  3.976183  0  0  0.042218  0.098436  0  3.949734  0
+C  C35  1  0.22935792  0.59336293  0.86680075  1  0  0.137026  0  3.705095  0  0  0.103816  0  3.960315  0  0  0.111876  0  3.976198  0  0  0.042241  0.098489  0  3.949757  0
+C  C36  1  0.56781149  0.45434338  0.18481444  1  0  0.066121  0  3.729429  0  0  0.079353  0  3.958548  0  0  0.081573  0  3.979433  0  0  0.01396  0.07828  0  3.943637  0
+C  C37  1  0.43218937  0.54565824  0.81518575  1  0  0.066153  0  3.729445  0  0  0.079338  0  3.958628  0  0  0.081555  0  3.979514  0  0  0.013946  0.078265  0  3.943721  0
+C  C38  1  0.54514262  0.28106344  0.03259582  1  0  0.121792  0  3.724309  0  0  0.091826  0  3.972785  0  0  0.098163  0  3.992314  0  0  0.036639  0.087559  0  3.95927  0
+C  C39  1  0.45485875  0.71893528  0.96740610  1  0  0.121797  0  3.724327  0  0  0.091821  0  3.972801  0  0  0.098161  0  3.992331  0  0  0.03663  0.087554  0  3.959291  0
+C  C40  1  0.48119971  0.35171951  0.09728547  1  0  -0.13861  0  3.696897  0  0  -0.156823  0  3.939093  0  0  -0.163458  0  3.96022  0  0  -0.081524  -0.151674  0  3.924619  0
+C  C41  1  0.51880096  0.64828114  0.90271547  1  0  -0.138581  0  3.696906  0  0  -0.156793  0  3.939138  0  0  -0.163427  0  3.960266  0  0  -0.081502  -0.151651  0  3.924661  0
+C  C42  1  0.36540197  0.55103831  0.22106312  1  0  -0.221923  0  3.698683  0  0  -0.240507  0  3.948817  0  0  -0.251392  0  3.969143  0  0  -0.094767  -0.233443  0  3.935308  0
+C  C43  1  0.63459656  0.44896234  0.77893549  1  0  -0.221954  0  3.698697  0  0  -0.24053  0  3.94882  0  0  -0.251411  0  3.969146  0  0  -0.094773  -0.233467  0  3.935319  0
+C  C44  1  0.01683248  0.83531669  0.43004011  1  0  0.255345  0  3.731386  0  0  0.253285  0  3.974063  0  0  0.262989  0  3.991388  0  0  0.135262  0.246531  0  3.962622  0
+C  C45  1  0.98316676  0.16468203  0.56995947  1  0  0.255438  0  3.731339  0  0  0.25327  0  3.974121  0  0  0.262971  0  3.991447  0  0  0.135259  0.246516  0  3.962678  0
+C  C46  1  0.97183679  0.92186027  0.33326146  1  0  0.074906  0  3.723911  0  0  0.087346  0  3.952064  0  0  0.090516  0  3.971632  0  0  0.012333  0.08564  0  3.939335  0
+C  C47  1  0.02816208  0.07813651  0.66673791  1  0  0.074767  0  3.724002  0  0  0.087329  0  3.952058  0  0  0.090496  0  3.971623  0  0  0.012357  0.085621  0  3.939328  0
+C  C48  1  0.95543121  0.70404738  0.55905076  1  0  0.354397  0  3.810757  0  0  0.341147  0  4.096955  0  0  0.357246  0  4.108948  0  0  0.242183  0.330093  0  4.089318  0
+C  C49  1  0.04457052  0.29595327  0.44095050  1  0  0.354453  0  3.810717  0  0  0.341122  0  4.09703  0  0  0.357212  0  4.109041  0  0  0.242087  0.330081  0  4.089369  0
+C  C50  1  0.07129764  0.99249145  0.29028607  1  0  -0.141845  0  3.723747  0  0  -0.161603  0  3.97067  0  0  -0.168697  0  3.992323  0  0  -0.085087  -0.157506  0  3.955886  0
+C  C51  1  0.92870248  0.00750630  0.70971372  1  0  -0.141752  0  3.723787  0  0  -0.161522  0  3.970633  0  0  -0.168612  0  3.992286  0  0  -0.085106  -0.157422  0  3.955847  0
+C  C52  1  0.82523250  0.93007751  0.27702778  1  0  -0.126581  0  3.6722  0  0  -0.145944  0  3.918632  0  0  -0.151824  0  3.937276  0  0  -0.079047  -0.142426  0  3.906694  0
+C  C53  1  0.17476567  0.06992120  0.72297148  1  0  -0.126506  0  3.672196  0  0  -0.145908  0  3.918619  0  0  -0.151787  0  3.937264  0  0  -0.079059  -0.142388  0  3.906681  0
+C  C54  1  0.15316467  0.79791695  0.46617841  1  0  -0.208937  0  3.66167  0  0  -0.226075  0  3.905751  0  0  -0.236662  0  3.925631  0  0  -0.084511  -0.21918  0  3.892792  0
+C  C55  1  0.84683601  0.20208369  0.53382426  1  0  -0.20898  0  3.66174  0  0  -0.226113  0  3.905848  0  0  -0.236696  0  3.925727  0  0  -0.084526  -0.219221  0  3.892895  0
+C  C56  1  0.17920388  0.70642813  0.54982808  1  0  0.192295  0  3.694717  0  0  0.163252  0  3.956218  0  0  0.173917  0  3.969747  0  0  0.06505  0.156536  0  3.94656  0
+C  C57  1  0.82079910  0.29357349  0.45017359  1  0  0.19238  0  3.694667  0  0  0.163334  0  3.956162  0  0  0.173998  0  3.969689  0  0  0.065083  0.156618  0  3.9465  0
+C  C58  1  0.02176179  0.06332926  0.19179737  1  0  0.109291  0  3.747882  0  0  0.079612  0  4.001282  0  0  0.08572  0  4.020563  0  0  0.031848  0.075385  0  3.989144  0
+C  C59  1  0.97823852  0.93666946  0.80820165  1  0  0.109276  0  3.747903  0  0  0.079587  0  4.001332  0  0  0.085693  0  4.020614  0  0  0.031859  0.07536  0  3.989195  0
+C  C60  1  0.78446878  0.00274923  0.17887532  1  0  0.123293  0  3.716214  0  0  0.093718  0  3.964074  0  0  0.100272  0  3.982911  0  0  0.034766  0.089589  0  3.95021  0
+C  C61  1  0.21553153  0.99724949  0.82112371  1  0  0.123246  0  3.716149  0  0  0.093691  0  3.964004  0  0  0.100244  0  3.982843  0  0  0.034751  0.089562  0  3.950145  0
+S  S62  1  0.66751801  0.72636379  0.58992203  1  0  0.014473  0  2.431326  0  0  0.00442  0  2.799858  0  0  0.002714  0  2.795859  0  0  0.055382  0.005576  0  2.804718  0
+S  S63  1  0.33248053  0.27363686  0.41007744  1  0  0.014495  0  2.431322  0  0  0.004453  0  2.799853  0  0  0.002748  0  2.795855  0  0  0.055392  0.005608  0  2.804712  0
+S  S64  1  0.83832906  0.63167437  0.63164792  1  0  -0.003481  0  2.4697  0  0  -0.01381  0  2.847965  0  0  -0.01791  0  2.846059  0  0  0.054431  -0.01123  0  2.850578  0
+S  S65  1  0.16167055  0.36832628  0.36835357  1  0  -0.003543  0  2.469727  0  0  -0.013856  0  2.848026  0  0  -0.017949  0  2.846124  0  0  0.054423  -0.011282  0  2.850634  0
+I  I66  1  0.04651479  0.30485859  0.94825694  1  0  -0.483893  0  1.060998  0  0  -0.427323  0  1.382004  0  0  -0.446038  0  1.362971  0  0  -0.229976  -0.411404  0  1.396476  0
+I  I67  1  0.95348588  0.69514206  0.05174057  1  0  -0.483878  0  1.06101  0  0  -0.427304  0  1.382006  0  0  -0.44602  0  1.362977  0  0  -0.229959  -0.411383  0  1.396479  0
+I  I68  1  0.57964572  0.00831041  0.78531876  1  0  -0.470626  0  0.989304  0  0  -0.41082  0  1.28604  0  0  -0.42991  0  1.266937  0  0  -0.238995  -0.39815  0  1.29904  0
+I  I69  1  0.42035389  0.99169024  0.21468274  1  0  -0.470632  0  0.989303  0  0  -0.410829  0  1.286042  0  0  -0.429921  0  1.266939  0  0  -0.239003  -0.398158  0  1.29904  0
+N  N70  1  0.68735107  0.30757213  0.05029573  1  0  -0.315782  0  3.284546  0  0  -0.230013  0  3.542156  0  0  -0.249836  0  3.562666  0  0  -0.338694  -0.215661  0  3.527948  0
+N  N71  1  0.31264835  0.69242755  0.94970480  1  0  -0.315765  0  3.284533  0  0  -0.229992  0  3.542128  0  0  -0.249816  0  3.562637  0  0  -0.338698  -0.21564  0  3.527916  0
+N  N72  1  0.60415274  0.58399445  0.37199684  1  0  -0.402227  0  3.049637  0  0  -0.371794  0  3.313588  0  0  -0.386828  0  3.326767  0  0  -0.308237  -0.360734  0  3.303686  0
+N  N73  1  0.39584830  0.41600813  0.62800259  1  0  -0.402205  0  3.049647  0  0  -0.371771  0  3.313601  0  0  -0.386804  0  3.326781  0  0  -0.308226  -0.360709  0  3.303699  0
+N  N74  1  0.41884412  0.68164967  0.41156829  1  0  -0.373214  0  3.036959  0  0  -0.33818  0  3.305659  0  0  -0.352933  0  3.317527  0  0  -0.315821  -0.327374  0  3.297329  0
+N  N75  1  0.58115530  0.31835001  0.58843139  1  0  -0.373208  0  3.036896  0  0  -0.338163  0  3.30559  0  0  -0.352916  0  3.317459  0  0  -0.31584  -0.327358  0  3.297267  0
+N  N76  1  0.91665749  0.78786600  0.47793058  1  0  -0.406878  0  3.048308  0  0  -0.374435  0  3.310973  0  0  -0.390044  0  3.325313  0  0  -0.308479  -0.363562  0  3.301273  0
+N  N77  1  0.08334176  0.21213272  0.52206899  1  0  -0.406874  0  3.048297  0  0  -0.374381  0  3.31102  0  0  -0.389989  0  3.325368  0  0  -0.308431  -0.363511  0  3.301313  0
+N  N78  1  0.08041724  0.65806221  0.59689193  1  0  -0.370198  0  3.03241  0  0  -0.328928  0  3.293305  0  0  -0.345095  0  3.307185  0  0  -0.312829  -0.318161  0  3.284029  0
+N  N79  1  0.91958343  0.34193844  0.40310987  1  0  -0.370273  0  3.032366  0  0  -0.328957  0  3.293268  0  0  -0.345122  0  3.30715  0  0  -0.3128  -0.318192  0  3.283985  0
+N  N80  1  0.88044940  0.06726244  0.13573995  1  0  -0.310431  0  3.291974  0  0  -0.226443  0  3.550481  0  0  -0.246106  0  3.571207  0  0  -0.340241  -0.21295  0  3.535878  0
+N  N81  1  0.11955109  0.93273724  0.86426004  1  0  -0.310416  0  3.291935  0  0  -0.226446  0  3.550461  0  0  -0.246111  0  3.571194  0  0  -0.340248  -0.212952  0  3.535859  0

qmof_database/relaxed_structures/qmof-2ad11cd.cif

@@ -0,0 +1,161 @@
+# generated using pymatgen
+data_ZnMo8H30C30(N4O7)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.26749717
+_cell_length_b   10.51082506
+_cell_length_c   16.40800000
+_cell_angle_alpha   96.04301560
+_cell_angle_beta   93.63625180
+_cell_angle_gamma   95.75878769
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnMo8H30C30(N4O7)4
+_chemical_formula_sum   'Zn1 Mo8 H30 C30 N16 O28'
+_cell_volume   1236.63726399
+_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_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  0.00000064  0.49999949  0.50000023  1  0  1.309081  0  1.694034  0  0  1.194922  0  2.136681  0  0  1.239091  0  2.070436  0  1.418669  0  0.680018  1.163337  0  2.182741  0
+Mo  Mo1  1  0.34955955  0.66209012  0.38777974  1  0  2.164607  0  4.111928  0  0  2.154593  0  4.644988  0  0  2.251855  0  4.618145  0  2.613249  0  1.548725  2.080383  0  4.673838  0
+Mo  Mo2  1  0.65044102  0.33790982  0.61222070  1  0  2.164557  0  4.111986  0  0  2.154534  0  4.645063  0  0  2.251803  0  4.618213  0  2.613214  0  1.548707  2.080317  0  4.673926  0
+Mo  Mo3  1  0.36828581  0.73477954  0.58675244  1  0  2.224925  0  4.05176  0  0  2.225431  0  4.577707  0  0  2.32397  0  4.546894  0  2.618459  0  1.524897  2.151915  0  4.607203  0
+Mo  Mo4  1  0.63171338  0.26522040  0.41324857  1  0  2.224859  0  4.051813  0  0  2.225364  0  4.577774  0  0  2.323903  0  4.54696  0  2.618468  0  1.524827  2.151828  0  4.607301  0
+Mo  Mo5  1  0.27204392  0.97054213  0.45522137  1  0  2.268577  0  4.02321  0  0  2.263888  0  4.551879  0  0  2.36456  0  4.515612  0  2.611482  0  1.515932  2.187109  0  4.587081  0
+Mo  Mo6  1  0.72795803  0.02945781  0.54477911  1  0  2.268592  0  4.023173  0  0  2.26392  0  4.551831  0  0  2.364585  0  4.515575  0  2.611426  0  1.51594  2.187139  0  4.587035  0
+Mo  Mo7  1  0.62003083  0.97004749  0.33099760  1  0  2.19764  0  4.093244  0  0  2.203547  0  4.626328  0  0  2.301246  0  4.59307  0  2.601768  0  1.506381  2.129153  0  4.658973  0
+Mo  Mo8  1  0.37996974  0.02995245  0.66900344  1  0  2.197625  0  4.09328  0  0  2.203528  0  4.626366  0  0  2.30123  0  4.593108  0  2.601806  0  1.50636  2.129136  0  4.65901  0
+H  H9  1  0.29916732  0.83759367  0.22680904  1  0  0.104244  0  0.981779  0  0  0.113205  0  1.043437  0  0  0.115737  0  1.040542  0  0.196313  0  0.134885  0.11115  0  1.04586  0
+H  H10  1  0.70083463  0.16240627  0.77319205  1  0  0.104214  0  0.981809  0  0  0.11318  0  1.043459  0  0  0.115713  0  1.040561  0  0.196338  0  0.134866  0.111122  0  1.045892  0
+H  H11  1  0.88859536  0.57011565  0.30202276  1  0  0.13679  0  0.896862  0  0  0.147987  0  0.953184  0  0  0.150953  0  0.948352  0  0.221531  0  0.15914  0.145658  0  0.956258  0
+H  H12  1  0.11140521  0.42988429  0.69797829  1  0  0.136794  0  0.896846  0  0  0.147962  0  0.953203  0  0  0.150927  0  0.948371  0  0.221557  0  0.159136  0.145635  0  0.956274  0
+H  H13  1  0.64128962  0.57621488  0.18043762  1  0  0.119101  0  0.938505  0  0  0.123089  0  1.011653  0  0  0.126077  0  1.006596  0  0.214164  0  0.13947  0.120852  0  1.0146  0
+H  H14  1  0.35871371  0.42378506  0.81956229  1  0  0.1191  0  0.938484  0  0  0.123083  0  1.011638  0  0  0.126072  0  1.006581  0  0.214152  0  0.139473  0.120847  0  1.014584  0
+H  H15  1  0.65630239  0.74390529  0.16134412  1  0  0.111478  0  0.895521  0  0  0.123262  0  0.955914  0  0  0.124659  0  0.952921  0  0.124155  0  0.142375  0.121886  0  0.958003  0
+H  H16  1  0.34369971  0.25609561  0.83865582  1  0  0.111462  0  0.895553  0  0  0.123256  0  0.955938  0  0  0.124653  0  0.952941  0  0.12415  0  0.142364  0.12188  0  0.958024  0
+H  H17  1  0.80754816  0.54025654  0.79051763  1  0  0.124927  0  0.953935  0  0  0.128338  0  1.022421  0  0  0.131971  0  1.021224  0  0.099707  0  0.114769  0.125699  0  1.023579  0
+H  H18  1  0.19245088  0.45974244  0.20948148  1  0  0.124918  0  0.953898  0  0  0.128337  0  1.022385  0  0  0.131965  0  1.021203  0  0.099669  0  0.11476  0.125699  0  1.02354  0
+H  H19  1  0.88554362  0.65887017  0.66871783  1  0  0.12513  0  0.928669  0  0  0.131777  0  0.988101  0  0  0.134923  0  0.984886  0  0.210115  0  0.136843  0.129284  0  0.990766  0
+H  H20  1  0.11446231  0.34112881  0.33128208  1  0  0.125065  0  0.92876  0  0  0.131821  0  0.988063  0  0  0.134967  0  0.984847  0  0.210126  0  0.136864  0.129302  0  0.990764  0
+H  H21  1  0.87986928  0.90627692  0.94145290  1  0  0.118002  0  0.942727  0  0  0.128147  0  1.00107  0  0  0.131785  0  0.999583  0  0.08369  0  0.116515  0.125744  0  1.001922  0
+H  H22  1  0.12012134  0.09372109  0.05854652  1  0  0.117979  0  0.942717  0  0  0.128141  0  1.001041  0  0  0.13178  0  0.999552  0  0.083655  0  0.116497  0.125726  0  1.001909  0
+H  H23  1  0.95180022  0.01156910  0.81347479  1  0  0.102212  0  0.956569  0  0  0.107811  0  1.022475  0  0  0.110463  0  1.020202  0  0.174079  0  0.131778  0.105654  0  1.024574  0
+H  H24  1  0.04819745  0.98842988  0.18652550  1  0  0.102175  0  0.956667  0  0  0.107826  0  1.022486  0  0  0.110486  0  1.020217  0  0.174091  0  0.131774  0.105669  0  1.024586  0
+H  H25  1  0.74768924  0.27558082  0.93319308  1  0  0.108765  0  0.982588  0  0  0.112028  0  1.054907  0  0  0.115518  0  1.053219  0  0.124863  0  0.103383  0.10947  0  1.056371  0
+H  H26  1  0.25231148  0.72442008  0.06680621  1  0  0.108777  0  0.982573  0  0  0.112043  0  1.054891  0  0  0.115532  0  1.053202  0  0.124838  0  0.103395  0.10948  0  1.05636  0
+H  H27  1  0.67477763  0.05698808  0.98006136  1  0  0.088482  0  0.949057  0  0  0.102937  0  1.003382  0  0  0.105078  0  1.002666  0  0.094304  0  0.105106  0.101665  0  1.003338  0
+H  H28  1  0.32522585  0.94301282  0.01993923  1  0  0.088522  0  0.949013  0  0  0.102968  0  1.003348  0  0  0.105108  0  1.002632  0  0.094263  0  0.105118  0.101695  0  1.003306  0
+H  H29  1  0.60279444  0.24936990  0.21971564  1  0  0.085816  0  0.962486  0  0  0.09121  0  1.029958  0  0  0.094091  0  1.02769  0  0.109934  0  0.111758  0.089091  0  1.031645  0
+H  H30  1  0.39720230  0.75063197  0.78028360  1  0  0.085841  0  0.962465  0  0  0.091233  0  1.029939  0  0  0.094116  0  1.02767  0  0.109924  0  0.111765  0.089113  0  1.031629  0
+H  H31  1  0.60132608  0.04578755  0.12843478  1  0  0.113779  0  0.96329  0  0  0.123167  0  1.023141  0  0  0.126829  0  1.021077  0  0.154935  0  0.104931  0.120157  0  1.02545  0
+H  H32  1  0.39867863  0.95421239  0.87156578  1  0  0.113789  0  0.963294  0  0  0.123183  0  1.023139  0  0  0.126847  0  1.021072  0  0.15493  0  0.10493  0.120174  0  1.025449  0
+H  H33  1  0.93588640  0.88582169  0.68857535  1  0  0.336666  0  0.877673  0  0  0.316171  0  0.936455  0  0  0.325786  0  0.927872  0  0.558913  0  0.323365  0.30927  0  0.942731  0
+H  H34  1  0.06411693  0.11417826  0.31142395  1  0  0.336628  0  0.877719  0  0  0.316121  0  0.936537  0  0  0.325736  0  0.927953  0  0.559  0  0.323337  0.309219  0  0.942813  0
+H  H35  1  0.26169187  0.32489819  0.50960859  1  0  0.454345  0  0.83132  0  0  0.427223  0  0.887087  0  0  0.43778  0  0.871761  0  0.645917  0  0.301012  0.419664  0  0.898056  0
+H  H36  1  0.73830717  0.67510079  0.49039174  1  0  0.454349  0  0.831319  0  0  0.427229  0  0.887076  0  0  0.437787  0  0.87175  0  0.645916  0  0.301014  0.419672  0  0.898043  0
+H  H37  1  0.05304466  0.25718496  0.51673218  1  0  0.455762  0  0.821296  0  0  0.427338  0  0.883799  0  0  0.437567  0  0.868681  0  0.654434  0  0.302333  0.419787  0  0.894995  0
+H  H38  1  0.94695315  0.74281498  0.48326635  1  0  0.455745  0  0.821289  0  0  0.42732  0  0.883814  0  0  0.437549  0  0.868697  0  0.654429  0  0.302349  0.41977  0  0.895009  0
+C  C39  1  0.17269210  0.77322742  0.22767216  1  0  0.222776  0  3.66963  0  0  0.171397  0  3.958994  0  0  0.185402  0  3.964908  0  0.975896  0  0.156595  0.162661  0  3.952077  0
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+O  O111  1  0.12772066  0.33026124  0.49778231  1  0  -0.838382  0  1.860155  0  0  -0.77543  0  2.056798  0  0  -0.795583  0  2.020186  0  -1.260703  0  -0.569647  -0.761099  0  2.083024  0
+O  O112  1  0.87227990  0.66973870  0.50221630  1  0  -0.838371  0  1.86012  0  0  -0.775418  0  2.056776  0  0  -0.795572  0  2.020167  0  -1.260693  0  -0.569676  -0.761089  0  2.083004  0

qmof_database/relaxed_structures/qmof-2cfc395.cif

@@ -0,0 +1,139 @@
+# generated using pymatgen
+data_LiH8C9NO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.86917416
+_cell_length_b   11.54865473
+_cell_length_c   15.22807224
+_cell_angle_alpha   89.99981289
+_cell_angle_beta   89.99955869
+_cell_angle_gamma   89.99952420
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiH8C9NO4
+_chemical_formula_sum   'Li4 H32 C36 N4 O16'
+_cell_volume   856.31121970
+_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
+Li  Li0  1  0.13741376  0.34114250  0.01700615  1  0  0.854675  0  0.400173  0  0  0.816027  0  0.504193  0  0  0.825305  0  0.487679  0  0  0.505178  0.809063  0  0.516307  0
+Li  Li1  1  0.63742468  0.15885869  0.98299149  1  0  0.85466  0  0.400168  0  0  0.816001  0  0.504216  0  0  0.825279  0  0.4877  0  0  0.505147  0.809033  0  0.516334  0
+Li  Li2  1  0.86258313  0.84114057  0.48298879  1  0  0.854635  0  0.400212  0  0  0.815963  0  0.504282  0  0  0.825248  0  0.487759  0  0  0.505172  0.809006  0  0.516398  0
+Li  Li3  1  0.36259224  0.65885255  0.51700377  1  0  0.854682  0  0.400133  0  0  0.816038  0  0.504141  0  0  0.825319  0  0.487625  0  0  0.505163  0.809081  0  0.516253  0
+H  H4  1  0.13440608  0.66979958  0.96780238  1  0  0.097447  0  0.974599  0  0  0.106031  0  1.040064  0  0  0.10851  0  1.039397  0  0  0.103288  0.104227  0  1.040589  0
+H  H5  1  0.63440853  0.83020035  0.03220910  1  0  0.097454  0  0.974578  0  0  0.10602  0  1.040098  0  0  0.108501  0  1.039423  0  0  0.103317  0.104219  0  1.040619  0
+H  H6  1  0.86558801  0.16979560  0.53219613  1  0  0.097395  0  0.974633  0  0  0.106021  0  1.040068  0  0  0.108498  0  1.039402  0  0  0.103277  0.104218  0  1.04059  0
+H  H7  1  0.36557833  0.33018493  0.46778981  1  0  0.09756  0  0.974601  0  0  0.106082  0  1.040119  0  0  0.108559  0  1.039453  0  0  0.103351  0.104282  0  1.040645  0
+H  H8  1  0.11881436  0.88160443  0.93515059  1  0  0.096481  0  0.960161  0  0  0.106772  0  1.019966  0  0  0.109179  0  1.020362  0  0  0.102437  0.105051  0  1.019809  0
+H  H9  1  0.61883481  0.61839642  0.06486355  1  0  0.096322  0  0.960392  0  0  0.106721  0  1.020052  0  0  0.109137  0  1.020415  0  0  0.102408  0.104987  0  1.01993  0
+H  H10  1  0.88118556  0.38159680  0.56485132  1  0  0.096325  0  0.96025  0  0  0.106685  0  1.01999  0  0  0.109098  0  1.020366  0  0  0.102404  0.10496  0  1.019835  0
+H  H11  1  0.38115033  0.11838282  0.43513393  1  0  0.096309  0  0.960382  0  0  0.106667  0  1.020088  0  0  0.109084  0  1.020452  0  0  0.102369  0.104933  0  1.019975  0
+H  H12  1  0.44993670  0.96475839  0.82756327  1  0  0.096804  0  0.976939  0  0  0.102454  0  1.044538  0  0  0.106351  0  1.041135  0  0  0.102297  0.099593  0  1.047046  0
+H  H13  1  0.94994797  0.53524917  0.17245338  1  0  0.096753  0  0.976879  0  0  0.102421  0  1.044415  0  0  0.106323  0  1.041  0  0  0.102332  0.099566  0  1.046917  0
+H  H14  1  0.55007791  0.46475139  0.67244566  1  0  0.096732  0  0.976888  0  0  0.102377  0  1.04448  0  0  0.106287  0  1.041039  0  0  0.102317  0.099522  0  1.046994  0
+H  H15  1  0.05003480  0.03524230  0.32754431  1  0  0.096806  0  0.976845  0  0  0.102411  0  1.044478  0  0  0.106315  0  1.041059  0  0  0.102299  0.099558  0  1.046978  0
+H  H16  1  0.78139149  0.83801424  0.75158625  1  0  0.105182  0  0.959888  0  0  0.11924  0  1.014098  0  0  0.122165  0  1.0135  0  0  0.105889  0.117139  0  1.014666  0
+H  H17  1  0.28140522  0.66199647  0.24841963  1  0  0.105161  0  0.959821  0  0  0.119233  0  1.014027  0  0  0.122156  0  1.013433  0  0  0.105868  0.117132  0  1.014607  0
+H  H18  1  0.21862167  0.33800714  0.74841972  1  0  0.105162  0  0.95996  0  0  0.11926  0  1.014118  0  0  0.122184  0  1.013527  0  0  0.105904  0.117158  0  1.014691  0
+H  H19  1  0.71857696  0.16199552  0.25157774  1  0  0.105207  0  0.959847  0  0  0.119352  0  1.013945  0  0  0.122277  0  1.013346  0  0  0.105901  0.117249  0  1.014526  0
+H  H20  1  0.16466803  0.58528895  0.69994255  1  0  0.110192  0  0.91279  0  0  0.123546  0  0.970283  0  0  0.125075  0  0.968956  0  0  0.126834  0.1224  0  0.971421  0
+H  H21  1  0.66467636  0.91471608  0.30005507  1  0  0.110111  0  0.912905  0  0  0.123532  0  0.970351  0  0  0.125067  0  0.969025  0  0  0.126827  0.122387  0  0.971489  0
+H  H22  1  0.83534427  0.08528395  0.80005947  1  0  0.110121  0  0.91288  0  0  0.123571  0  0.970276  0  0  0.12511  0  0.968935  0  0  0.126819  0.122422  0  0.971413  0
+H  H23  1  0.33532516  0.41472180  0.19994034  1  0  0.110155  0  0.912844  0  0  0.123541  0  0.970272  0  0  0.125074  0  0.968943  0  0  0.126845  0.122396  0  0.971408  0
+H  H24  1  0.12337366  0.72964948  0.73451015  1  0  0.089472  0  0.958318  0  0  0.0976  0  1.028346  0  0  0.098254  0  1.029348  0  0  0.11124  0.097134  0  1.027786  0
+H  H25  1  0.62338999  0.77035309  0.26549085  1  0  0.089458  0  0.958279  0  0  0.097601  0  1.028307  0  0  0.098263  0  1.029314  0  0  0.111232  0.097131  0  1.027748  0
+H  H26  1  0.87663561  0.22964449  0.76549150  1  0  0.089466  0  0.958432  0  0  0.097595  0  1.028466  0  0  0.09825  0  1.029473  0  0  0.111224  0.097125  0  1.027904  0
+H  H27  1  0.37660429  0.27035852  0.23450756  1  0  0.089544  0  0.9583  0  0  0.097629  0  1.028325  0  0  0.09829  0  1.029332  0  0  0.111245  0.097158  0  1.027763  0
+H  H28  1  0.66506281  0.35538214  0.90303887  1  0  0.340957  0  0.899726  0  0  0.320337  0  0.96878  0  0  0.329302  0  0.960644  0  0  0.325163  0.313879  0  0.974814  0
+H  H29  1  0.16507454  0.14462070  0.09696790  1  0  0.341028  0  0.899577  0  0  0.320381  0  0.968643  0  0  0.329352  0  0.960495  0  0  0.325163  0.313911  0  0.974692  0
+H  H30  1  0.33492945  0.85537835  0.59695983  1  0  0.340972  0  0.899607  0  0  0.320355  0  0.968655  0  0  0.32932  0  0.960515  0  0  0.325169  0.313895  0  0.97469  0
+H  H31  1  0.83491621  0.64461400  0.40303870  1  0  0.340845  0  0.89993  0  0  0.320245  0  0.96892  0  0  0.329208  0  0.960777  0  0  0.325119  0.313782  0  0.974961  0
+H  H32  1  0.81619059  0.47154186  0.84697892  1  0  0.339489  0  0.911279  0  0  0.319021  0  0.974687  0  0  0.327449  0  0.967501  0  0  0.314611  0.313004  0  0.979903  0
+H  H33  1  0.31621362  0.02845962  0.15302159  1  0  0.339501  0  0.911208  0  0  0.319001  0  0.974652  0  0  0.32743  0  0.967462  0  0  0.314644  0.312984  0  0.979868  0
+H  H34  1  0.18381566  0.97153747  0.65302474  1  0  0.339511  0  0.911233  0  0  0.319022  0  0.974674  0  0  0.327453  0  0.967481  0  0  0.314606  0.31301  0  0.979876  0
+H  H35  1  0.68377135  0.52845624  0.34698072  1  0  0.339486  0  0.911185  0  0  0.318977  0  0.974658  0  0  0.327406  0  0.967467  0  0  0.314572  0.312963  0  0.97987  0
+C  C36  1  0.65153043  0.68208966  0.81845915  1  0  0.271835  0  3.753944  0  0  0.254665  0  4.012785  0  0  0.268257  0  4.028742  0  0  0.095514  0.245418  0  4.001941  0
+C  C37  1  0.15155283  0.81791628  0.18154375  1  0  0.272068  0  3.753774  0  0  0.254686  0  4.012776  0  0  0.26828  0  4.028727  0  0  0.09559  0.245441  0  4.001929  0
+C  C38  1  0.34846752  0.18208155  0.68154918  1  0  0.271953  0  3.753916  0  0  0.254653  0  4.012912  0  0  0.268247  0  4.028869  0  0  0.095549  0.24541  0  4.002051  0
+C  C39  1  0.84843428  0.31791203  0.31845650  1  0  0.271906  0  3.753689  0  0  0.254538  0  4.01268  0  0  0.268127  0  4.028641  0  0  0.095522  0.245281  0  4.001848  0
+C  C40  1  0.46671236  0.63414572  0.88059861  1  0  -0.191725  0  3.714249  0  0  -0.17435  0  3.953803  0  0  -0.185962  0  3.975172  0  0  -0.026461  -0.166845  0  3.939534  0
+C  C41  1  0.96671804  0.86586352  0.11940683  1  0  -0.191973  0  3.714121  0  0  -0.17446  0  3.953694  0  0  -0.186075  0  3.975062  0  0  -0.026402  -0.166947  0  3.939415  0
+C  C42  1  0.53329480  0.13413813  0.61940065  1  0  -0.191856  0  3.714025  0  0  -0.174397  0  3.953642  0  0  -0.18601  0  3.975009  0  0  -0.026456  -0.166878  0  3.939354  0
+C  C43  1  0.03327424  0.36585475  0.38059396  1  0  -0.191977  0  3.714222  0  0  -0.174516  0  3.953669  0  0  -0.186128  0  3.975037  0  0  -0.026448  -0.167003  0  3.939397  0
+C  C44  1  0.45436626  0.50977795  0.90778279  1  0  0.649191  0  3.834705  0  0  0.605173  0  4.116861  0  0  0.63594  0  4.113353  0  0  0.251327  0.584372  0  4.118764  0
+C  C45  1  0.95439055  0.99022787  0.09221743  1  0  0.649389  0  3.834713  0  0  0.605243  0  4.116981  0  0  0.63601  0  4.113463  0  0  0.25124  0.584442  0  4.118878  0
+C  C46  1  0.54563119  0.00977303  0.59221219  1  0  0.649218  0  3.834901  0  0  0.605112  0  4.117145  0  0  0.635881  0  4.113633  0  0  0.251222  0.584302  0  4.119053  0
+C  C47  1  0.04559911  0.49022067  0.40778436  1  0  0.649195  0  3.834863  0  0  0.605214  0  4.116896  0  0  0.635975  0  4.113389  0  0  0.251198  0.584416  0  4.118798  0
+C  C48  1  0.27652071  0.70838922  0.92096761  1  0  -0.040636  0  3.743672  0  0  -0.067322  0  3.995887  0  0  -0.063662  0  4.014565  0  0  -0.081278  -0.069454  0  3.983131  0
+C  C49  1  0.77652690  0.79161284  0.07903894  1  0  -0.04047  0  3.7436  0  0  -0.067207  0  3.995892  0  0  -0.063543  0  4.014566  0  0  -0.081314  -0.069338  0  3.983127  0
+C  C50  1  0.72348489  0.20838378  0.57903212  1  0  -0.040477  0  3.743657  0  0  -0.06723  0  3.995915  0  0  -0.063568  0  4.014594  0  0  -0.081233  -0.069364  0  3.983153  0
+C  C51  1  0.22345665  0.29160242  0.42096204  1  0  -0.04058  0  3.743793  0  0  -0.067241  0  3.99603  0  0  -0.06358  0  4.014705  0  0  -0.081288  -0.069375  0  3.983275  0
+C  C52  1  0.26835816  0.82621598  0.90263488  1  0  -0.101583  0  3.77351  0  0  -0.116359  0  4.031898  0  0  -0.121522  0  4.052161  0  0  -0.1007  -0.113151  0  4.018248  0
+C  C53  1  0.76837047  0.67379130  0.09737497  1  0  -0.101638  0  3.773673  0  0  -0.116483  0  4.032072  0  0  -0.12164  0  4.052337  0  0  -0.10073  -0.113269  0  4.018411  0
+C  C54  1  0.73164087  0.32620784  0.59736915  1  0  -0.101533  0  3.773723  0  0  -0.116367  0  4.032136  0  0  -0.121531  0  4.052406  0  0  -0.100715  -0.113151  0  4.018489  0
+C  C55  1  0.23161556  0.17378179  0.40262302  1  0  -0.101563  0  3.77377  0  0  -0.11639  0  4.032145  0  0  -0.121547  0  4.052414  0  0  -0.100744  -0.113182  0  4.018494  0
+C  C56  1  0.45374306  0.87232767  0.84201498  1  0  -0.027856  0  3.758116  0  0  -0.046307  0  4.016887  0  0  -0.042142  0  4.032297  0  0  -0.083578  -0.048735  0  4.006325  0
+C  C57  1  0.95375481  0.62767901  0.15799641  1  0  -0.027756  0  3.757882  0  0  -0.046192  0  4.016698  0  0  -0.042031  0  4.032115  0  0  -0.083611  -0.048625  0  4.006144  0
+C  C58  1  0.54627554  0.37232335  0.65799221  1  0  -0.027676  0  3.758052  0  0  -0.046112  0  4.016855  0  0  -0.041939  0  4.03227  0  0  -0.083574  -0.04855  0  4.006307  0
+C  C59  1  0.04622808  0.12767036  0.34200433  1  0  -0.027817  0  3.757902  0  0  -0.046232  0  4.016732  0  0  -0.042071  0  4.032154  0  0  -0.083538  -0.04866  0  4.006176  0
+C  C60  1  0.64231020  0.80077280  0.79976459  1  0  -0.206268  0  3.77719  0  0  -0.22706  0  4.036007  0  0  -0.23483  0  4.056691  0  0  -0.108633  -0.221995  0  4.022072  0
+C  C61  1  0.14232024  0.69922711  0.20024228  1  0  -0.206302  0  3.776713  0  0  -0.227074  0  4.035566  0  0  -0.23485  0  4.056262  0  0  -0.108637  -0.222014  0  4.021646  0
+C  C62  1  0.35770169  0.30077151  0.70024016  1  0  -0.206445  0  3.777015  0  0  -0.227211  0  4.035849  0  0  -0.234986  0  4.056535  0  0  -0.108711  -0.222151  0  4.021941  0
+C  C63  1  0.85766731  0.19922291  0.29975697  1  0  -0.20632  0  3.776673  0  0  -0.227148  0  4.035501  0  0  -0.234915  0  4.056181  0  0  -0.108689  -0.222079  0  4.02158  0
+C  C64  1  0.01063284  0.65300356  0.71144705  1  0  -0.076438  0  3.610571  0  0  -0.135146  0  3.870069  0  0  -0.131168  0  3.871097  0  0  -0.06046  -0.138074  0  3.869497  0
+C  C65  1  0.51064082  0.84700371  0.28855290  1  0  -0.076471  0  3.610375  0  0  -0.135282  0  3.869956  0  0  -0.13134  0  3.871027  0  0  -0.060457  -0.138209  0  3.869388  0
+C  C66  1  0.98937598  0.15299810  0.78855282  1  0  -0.076311  0  3.61056  0  0  -0.135077  0  3.870101  0  0  -0.131111  0  3.871153  0  0  -0.060369  -0.138005  0  3.869529  0
+C  C67  1  0.48935800  0.34700454  0.21144334  1  0  -0.076538  0  3.610563  0  0  -0.135187  0  3.869926  0  0  -0.131229  0  3.870974  0  0  -0.060462  -0.138109  0  3.869351  0
+C  C68  1  0.86547472  0.67929891  0.62445601  1  0  0.708984  0  3.876709  0  0  0.66471  0  4.177942  0  0  0.696129  0  4.168798  0  0  0.228491  0.643402  0  4.18352  0
+C  C69  1  0.36548397  0.82071239  0.37554179  1  0  0.709213  0  3.876123  0  0  0.664764  0  4.177676  0  0  0.696195  0  4.168525  0  0  0.228448  0.643459  0  4.183256  0
+C  C70  1  0.13453561  0.17929416  0.87554576  1  0  0.709054  0  3.876677  0  0  0.664667  0  4.178126  0  0  0.696089  0  4.168978  0  0  0.22844  0.643363  0  4.183712  0
+C  C71  1  0.63451951  0.32070878  0.12445714  1  0  0.709051  0  3.876608  0  0  0.664628  0  4.178032  0  0  0.696052  0  4.168886  0  0  0.228402  0.643313  0  4.183616  0
+N  N72  1  0.65513650  0.43856505  0.88115551  1  0  -0.67796  0  3.120694  0  0  -0.641364  0  3.361834  0  0  -0.663573  0  3.354504  0  0  -0.553968  -0.626197  0  3.366932  0
+N  N73  1  0.15514122  0.06143609  0.11884604  1  0  -0.678114  0  3.120605  0  0  -0.641434  0  3.361808  0  0  -0.663649  0  3.354489  0  0  -0.554014  -0.626245  0  3.366901  0
+N  N74  1  0.34486428  0.93855941  0.61884561  1  0  -0.678006  0  3.120457  0  0  -0.64137  0  3.361638  0  0  -0.663579  0  3.354309  0  0  -0.553953  -0.626188  0  3.366701  0
+N  N75  1  0.84485744  0.56143031  0.38115816  1  0  -0.677793  0  3.12099  0  0  -0.64122  0  3.362148  0  0  -0.663413  0  3.354815  0  0  -0.553841  -0.626044  0  3.367224  0
+O  O76  1  0.25892837  0.47505897  0.95504841  1  0  -0.676426  0  1.919361  0  0  -0.631853  0  2.148715  0  0  -0.65212  0  2.139004  0  0  -0.383161  -0.617702  0  2.154975  0
+O  O77  1  0.75893896  0.02495049  0.04496077  1  0  -0.676507  0  1.919354  0  0  -0.631889  0  2.148769  0  0  -0.652156  0  2.139043  0  0  -0.383094  -0.617754  0  2.155034  0
+O  O78  1  0.74106137  0.97505494  0.54494605  1  0  -0.676397  0  1.91954  0  0  -0.631793  0  2.148943  0  0  -0.652064  0  2.139229  0  0  -0.383117  -0.617657  0  2.155218  0
+O  O79  1  0.24105225  0.52493945  0.45504220  1  0  -0.676441  0  1.91931  0  0  -0.631877  0  2.148619  0  0  -0.652151  0  2.138916  0  0  -0.383079  -0.617733  0  2.154884  0
+O  O80  1  0.83387884  0.60867137  0.77842376  1  0  -0.276403  0  2.413835  0  0  -0.200271  0  2.643161  0  0  -0.219597  0  2.64714  0  0  -0.171723  -0.186526  0  2.640048  0
+O  O81  1  0.33389870  0.89133224  0.22157149  1  0  -0.276418  0  2.41416  0  0  -0.20008  0  2.643448  0  0  -0.219389  0  2.647427  0  0  -0.171738  -0.186336  0  2.640335  0
+O  O82  1  0.16612886  0.10866975  0.72157491  1  0  -0.276429  0  2.414289  0  0  -0.200243  0  2.643677  0  0  -0.219568  0  2.647665  0  0  -0.171739  -0.186504  0  2.640559  0
+O  O83  1  0.66610536  0.39133482  0.27842595  1  0  -0.276309  0  2.413995  0  0  -0.200006  0  2.643206  0  0  -0.219324  0  2.647183  0  0  -0.171656  -0.186258  0  2.640092  0
+O  O84  1  0.61723384  0.65287981  0.61496663  1  0  -0.681256  0  1.941691  0  0  -0.636177  0  2.174579  0  0  -0.657856  0  2.163911  0  0  -0.367496  -0.621046  0  2.181603  0
+O  O85  1  0.11721560  0.84712971  0.38502782  1  0  -0.681395  0  1.941083  0  0  -0.636252  0  2.174065  0  0  -0.657937  0  2.163396  0  0  -0.367568  -0.621118  0  2.181086  0
+O  O86  1  0.38279553  0.15287680  0.88502733  1  0  -0.681269  0  1.941334  0  0  -0.636175  0  2.174313  0  0  -0.657852  0  2.163643  0  0  -0.367522  -0.621048  0  2.181335  0
+O  O87  1  0.88276884  0.34712013  0.11496776  1  0  -0.681285  0  1.941573  0  0  -0.636197  0  2.17457  0  0  -0.657875  0  2.163901  0  0  -0.367506  -0.621066  0  2.181592  0
+O  O88  1  0.01876257  0.72738740  0.56646734  1  0  -0.804113  0  1.989994  0  0  -0.759331  0  2.241744  0  0  -0.779472  0  2.224673  0  0  -0.434796  -0.744941  0  2.253101  0
+O  O89  1  0.51874588  0.77261897  0.43352997  1  0  -0.80411  0  1.990123  0  0  -0.75927  0  2.241958  0  0  -0.779404  0  2.224875  0  0  -0.43467  -0.744854  0  2.253262  0
+O  O90  1  0.98126729  0.22738310  0.93352840  1  0  -0.804165  0  1.990455  0  0  -0.759342  0  2.242253  0  0  -0.779473  0  2.225174  0  0  -0.43475  -0.744913  0  2.253514  0
+O  O91  1  0.48124219  0.27261957  0.06646515  1  0  -0.804114  0  1.98998  0  0  -0.759289  0  2.241783  0  0  -0.779426  0  2.224708  0  0  -0.434697  -0.744883  0  2.253112  0

qmof_database/relaxed_structures/qmof-306aa03.cif

@@ -0,0 +1,221 @@
+# generated using pymatgen
+data_CoH20C18(NO3)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.42993830
+_cell_length_b   13.61152848
+_cell_length_c   19.00372598
+_cell_angle_alpha   111.58229329
+_cell_angle_beta   103.54510090
+_cell_angle_gamma   88.67816315
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CoH20C18(NO3)2
+_chemical_formula_sum   'Co4 H80 C72 N8 O24'
+_cell_volume   2199.76126879
+_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  0.82953089  0.42354589  0.26665289  1  1.149224  0.988699  0.651272  0.733715  1.060533  2.862283  0.977
+Co  Co1  1  0.68191616  0.15444143  0.73334891  1  1.296067  2.632031  0.664409  0.917039  2.859636  2.433638  2.613
+Co  Co2  1  0.17805135  0.57653549  0.73168354  1  1.301276  2.63365  0.666916  0.91954  2.858125  2.436726  2.614
+Co  Co3  1  0.32162691  0.84132304  0.26617102  1  1.295833  2.632254  0.66566  0.91511  2.85742  2.441114  2.613
+H  H4  1  0.58922018  0.33871134  0.21936933  1  0.639823  -7e-05  0.278714  0.36363  -0.000254  0.987382  0.0
+H  H5  1  0.93572669  0.12475657  0.78549682  1  0.630229  0.000178  0.276372  0.367094  0.000166  0.980848  0.001
+H  H6  1  0.42866120  0.65847502  0.78685893  1  0.640969  0.000106  0.276059  0.367165  0.000126  0.981417  0.001
+H  H7  1  0.06863792  0.87075942  0.21176535  1  0.645049  0.000176  0.276345  0.366698  0.000164  0.980662  0.001
+H  H8  1  0.58599393  0.46092959  0.22445993  1  0.639236  -0.000105  0.284202  0.367561  -0.000193  0.980158  0.0
+H  H9  1  0.93001345  0.23995506  0.77885516  1  0.643686  3.4e-05  0.279103  0.370249  2.7e-05  0.976111  0.0
+H  H10  1  0.42983987  0.53564530  0.77737255  1  0.647777  3.7e-05  0.278575  0.369811  5.4e-05  0.977308  0.0
+H  H11  1  0.07393868  0.75820273  0.22223703  1  0.637107  1.9e-05  0.27796  0.367809  1.1e-05  0.981176  0.0
+H  H12  1  0.92918139  0.60872529  0.24690339  1  0.629289  0.000177  0.285462  0.384766  5.9e-05  0.957303  0.0
+H  H13  1  0.57059120  0.35113423  0.74924918  1  0.659572  0.000399  0.289322  0.392722  0.000197  0.945768  0.001
+H  H14  1  0.06710424  0.39644898  0.74833332  1  0.647519  0.000499  0.288576  0.391949  0.000254  0.945757  0.001
+H  H15  1  0.43558723  0.64355411  0.24935319  1  0.653535  0.000488  0.291122  0.393215  0.000232  0.943051  0.001
+H  H16  1  0.89570754  0.52765979  0.16185397  1  0.586432  0.001946  0.305666  0.370174  0.001005  0.918013  0.001
+H  H17  1  0.59019112  0.34200255  0.83021359  1  0.576135  0.001375  0.311485  0.378511  0.000665  0.912867  0.001
+H  H18  1  0.09736551  0.48792716  0.82984441  1  0.582311  0.001292  0.310721  0.37798  0.00067  0.915926  0.001
+H  H19  1  0.41247601  0.65414220  0.16878394  1  0.581212  0.001243  0.311866  0.37753  0.000585  0.911069  0.001
+H  H20  1  0.22252763  0.47920019  0.50657262  1  0.078029  -3.3e-05  0.108215  0.118683  -2.1e-05  1.028534  0.0
+H  H21  1  0.26980371  0.97044110  0.49090350  1  0.09852  0.000928  0.10641  0.115646  0.000403  1.033058  0.0
+H  H22  1  0.76207521  0.51721513  0.48893318  1  0.10664  0.000853  0.107127  0.115959  0.000374  1.03047  0.0
+H  H23  1  0.73041185  0.02738458  0.50938784  1  0.133031  0.000925  0.106466  0.115084  0.000411  1.034216  0.0
+H  H24  1  0.85530734  0.31094382  0.45367125  1  0.070482  0.000339  0.101453  0.094539  0.000188  1.020862  0.0
+H  H25  1  0.64903349  0.85701482  0.54559825  1  0.050258  0.000416  0.101613  0.095971  0.000237  1.014745  0.0
+H  H26  1  0.14284195  0.68746828  0.54780339  1  0.086132  0.000495  0.10147  0.094509  0.000277  1.019949  0.0
+H  H27  1  0.35544539  0.13446604  0.44857622  1  0.072617  0.000513  0.101944  0.096682  0.000281  1.01621  0.0
+H  H28  1  0.95048254  0.32457620  0.58997677  1  0.095612  0.001283  0.104487  0.123669  0.000443  1.017007  0.001
+H  H29  1  0.55529822  0.73076684  0.40917701  1  0.104912  -1e-06  0.105512  0.125234  -3.3e-05  1.017131  0.0
+H  H30  1  0.04936365  0.67626294  0.41060756  1  0.092812  0.001157  0.103965  0.122324  0.000427  1.020715  0.001
+H  H31  1  0.45658412  0.25974145  0.58651062  1  0.111328  0.00126  0.104546  0.123166  0.000437  1.022992  0.001
+H  H32  1  0.64621871  0.20419129  0.51449877  1  0.079539  0.000394  0.103744  0.097715  0.000191  1.009508  0.0
+H  H33  1  0.86428819  0.68581769  0.48520789  1  0.065607  0.000102  0.104022  0.097704  3.6e-05  1.009376  0.0
+H  H34  1  0.35399642  0.79539048  0.48864640  1  0.081352  0.000376  0.104151  0.09871  0.000194  1.005951  0.0
+H  H35  1  0.14758811  0.30880804  0.51409622  1  0.085825  0.000403  0.103733  0.098577  0.000209  1.007706  0.0
+H  H36  1  0.96713226  0.45482713  0.42498773  1  0.129487  -0.000177  0.118941  0.090467  -0.000356  1.032008  0.0
+H  H37  1  0.52468363  0.02681242  0.57165244  1  0.119067  0.001774  0.115135  0.083194  0.00063  1.02542  0.001
+H  H38  1  0.01774297  0.54296893  0.56984354  1  0.092675  0.001747  0.113976  0.081573  0.000618  1.024777  0.001
+H  H39  1  0.47604896  0.96848790  0.42833521  1  0.076842  0.001783  0.114976  0.083231  0.00062  1.026664  0.001
+H  H40  1  0.37003101  0.46876590  0.30521402  1  0.124105  -0.000105  0.111052  0.130251  -8.3e-05  1.004716  0.0
+H  H41  1  0.12028848  0.15950897  0.69482302  1  0.131431  0.001017  0.109802  0.128304  0.000492  1.013938  0.0
+H  H42  1  0.61751434  0.53614894  0.69288832  1  0.108409  0.001017  0.109686  0.128693  0.000479  1.012237  0.0
+H  H43  1  0.88238586  0.84180376  0.30549225  1  0.123165  0.00102  0.108989  0.128283  0.000493  1.015229  0.0
+H  H44  1  0.10977388  0.44658909  0.23313570  1  0.076778  -4.9e-05  0.118155  0.081322  -0.000301  1.008944  0.0
+H  H45  1  0.38041816  0.20831832  0.76607300  1  0.031781  0.001656  0.112706  0.072175  0.000316  1.008648  0.001
+H  H46  1  0.87840815  0.55989213  0.76440196  1  0.055548  0.001684  0.113686  0.073809  0.000332  1.005435  0.001
+H  H47  1  0.62273965  0.79120024  0.23373960  1  0.07893  0.001734  0.11292  0.071687  0.000361  1.009768  0.001
+H  H48  1  0.54455010  0.20361518  0.37517797  1  0.071329  0.00168  0.104017  0.121994  0.000657  1.001228  0.001
+H  H49  1  0.96266803  0.82193322  0.62188435  1  0.07765  0.00155  0.103991  0.12199  0.00063  1.006854  0.001
+H  H50  1  0.45204859  0.79781494  0.62616088  1  0.079558  0.001622  0.105718  0.124105  0.000669  0.998722  0.001
+H  H51  1  0.04105256  0.17391695  0.37692409  1  0.062604  0.001649  0.105692  0.124745  0.000677  1.002845  0.001
+H  H52  1  0.53009913  0.41552676  0.42614274  1  0.059215  -0.000698  0.09703  0.103745  -0.000562  1.011769  0.0
+H  H53  1  0.96572940  0.98518109  0.57090717  1  0.057961  -0.000838  0.097566  0.1042  -0.000719  1.010825  -0.001
+H  H54  1  0.45461439  0.58241256  0.57024011  1  0.076236  -0.000755  0.096623  0.103123  -0.00064  1.016149  -0.001
+H  H55  1  0.03546171  0.01479635  0.42965959  1  0.061581  -0.000797  0.09727  0.104165  -0.000662  1.010189  -0.001
+H  H56  1  0.53118374  0.55162727  0.44511649  1  0.041138  -0.000562  0.094455  0.096082  -0.000462  1.015945  0.0
+H  H57  1  0.95696071  0.10438550  0.55517672  1  0.039758  -0.000572  0.09509  0.097005  -0.000475  1.025193  0.0
+H  H58  1  0.45645688  0.44643417  0.55127142  1  0.050342  -0.000664  0.095257  0.09865  -0.000567  1.017938  0.0
+H  H59  1  0.04417306  0.89566054  0.44548855  1  0.070614  -0.00061  0.095148  0.09699  -0.000527  1.02558  0.0
+H  H60  1  0.81396731  0.36409144  0.10274396  1  0.109631  3.1e-05  0.12226  0.094167  -0.000241  0.999553  0.0
+H  H61  1  0.68430078  0.25874938  0.90763128  1  0.046086  0.001776  0.116808  0.083542  0.000505  0.991272  0.001
+H  H62  1  0.18243948  0.64660419  0.90559749  1  0.052234  0.001823  0.116409  0.08302  0.000525  0.992608  0.001
+H  H63  1  0.31898366  0.73897153  0.09144493  1  0.070294  0.001841  0.116321  0.08327  0.000543  0.992255  0.001
+H  H64  1  0.95360940  0.23039012  0.26819852  1  0.141424  -0.00014  0.12398  0.100328  -0.000403  1.022708  0.0
+H  H65  1  0.56215495  0.95894175  0.73933165  1  0.10596  0.001223  0.119769  0.093096  7e-05  1.014286  0.001
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+O  O182  1  0.27679517  0.79613881  0.35321413  1  -1.161985  0.061216  -0.317001  -0.561069  0.032093  2.3138  0.053
+O  O183  1  0.23024103  0.44500994  0.64658795  1  -1.168516  0.063414  -0.318889  -0.561836  0.033256  2.331543  0.055
+O  O184  1  0.55416341  0.26779950  0.26351920  1  -1.174681  -0.000317  -0.333859  -0.562488  -0.001246  2.114409  0.0
+O  O185  1  0.96132702  0.99859176  0.73472078  1  -1.1681  0.001033  -0.325269  -0.555038  -0.001014  2.107319  0.001
+O  O186  1  0.45166907  0.73432366  0.73804986  1  -1.177607  0.001487  -0.324436  -0.554728  -0.000698  2.113412  0.001
+O  O187  1  0.04103445  0.99738769  0.26153613  1  -1.179085  0.00153  -0.326621  -0.555392  -0.000829  2.104731  0.001

qmof_database/relaxed_structures/qmof-3895a30.cif

@@ -0,0 +1,192 @@
+# generated using pymatgen
+data_ZnH15C12BrN5ClO
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.20897649
+_cell_length_b   9.34534377
+_cell_length_c   22.68500000
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   94.90676075
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH15C12BrN5ClO
+_chemical_formula_sum   'Zn4 H60 C48 Br4 N20 Cl4 O4'
+_cell_volume   1522.69581188
+_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
+Zn  Zn0  1  0.18388303  0.31601761  0.25867005  1  0  0.954043  0  1.899723  0  0  0.775866  0  2.355254  0  0  0.815105  0  2.311641  0  1.234161  0  0.709204  0.748771  0  2.385898  0
+Zn  Zn1  1  0.31611554  0.68398077  0.75866872  1  0  0.954076  0  1.899758  0  0  0.775863  0  2.355302  0  0  0.815108  0  2.311687  0  1.234283  0  0.709203  0.74877  0  2.385938  0
+Zn  Zn2  1  0.81612018  0.68398292  0.74132995  1  0  0.954037  0  1.899809  0  0  0.77583  0  2.355367  0  0  0.815073  0  2.311752  0  1.234201  0  0.709168  0.748737  0  2.386005  0
+Zn  Zn3  1  0.68388200  0.31601868  0.24133084  1  0  0.954038  0  1.899776  0  0  0.775811  0  2.35532  0  0  0.815057  0  2.311706  0  1.234332  0  0.709175  0.748718  0  2.385964  0
+H  H4  1  0.18398375  0.62471385  0.00330262  1  0  0.114323  0  0.963393  0  0  0.122549  0  1.031945  0  0  0.126153  0  1.028612  0  0.064613  0  0.100731  0.120107  0  1.033754  0
+H  H5  1  0.31602278  0.37528132  0.50330130  1  0  0.11437  0  0.963368  0  0  0.122594  0  1.031927  0  0  0.1262  0  1.028587  0  0.064741  0  0.100714  0.120151  0  1.033737  0
+H  H6  1  0.81601934  0.37528561  0.99669694  1  0  0.114349  0  0.963378  0  0  0.122596  0  1.031905  0  0  0.126202  0  1.028571  0  0.064606  0  0.10073  0.120154  0  1.033714  0
+H  H7  1  0.68397151  0.62471385  0.49669738  1  0  0.114425  0  0.963325  0  0  0.122654  0  1.03187  0  0  0.12626  0  1.028533  0  0.06478  0  0.100746  0.12021  0  1.033681  0
+H  H8  1  0.12714226  0.84336804  0.16835266  1  0  0.11043  0  0.977242  0  0  0.114842  0  1.050517  0  0  0.11776  0  1.048041  0  0.126506  0  0.102504  0.113171  0  1.05174  0
+H  H9  1  0.37286276  0.15662605  0.66835266  1  0  0.110411  0  0.977362  0  0  0.114835  0  1.050624  0  0  0.117742  0  1.048159  0  0.1265  0  0.10252  0.113162  0  1.051851  0
+H  H10  1  0.87286071  0.15663034  0.83164734  1  0  0.110429  0  0.977282  0  0  0.114828  0  1.050576  0  0  0.117748  0  1.048099  0  0.126524  0  0.10249  0.113155  0  1.051803  0
+H  H11  1  0.62714587  0.84337341  0.33164734  1  0  0.110364  0  0.977341  0  0  0.114793  0  1.0506  0  0  0.117712  0  1.048123  0  0.126546  0  0.102492  0.113121  0  1.051823  0
+H  H12  1  0.15908960  0.74155725  0.25502535  1  0  0.07064  0  0.933873  0  0  0.081339  0  1.003486  0  0  0.083045  0  0.999858  0  0.103704  0  0.116172  0.07995  0  1.005925  0
+H  H13  1  0.34091439  0.25844006  0.75502579  1  0  0.070609  0  0.933867  0  0  0.081294  0  1.00351  0  0  0.083001  0  0.999879  0  0.103687  0  0.116152  0.079909  0  1.005945  0
+H  H14  1  0.84091373  0.25844436  0.74497333  1  0  0.07062  0  0.933864  0  0  0.081313  0  1.003483  0  0  0.083019  0  0.999854  0  0.10383  0  0.116156  0.079925  0  1.005921  0
+H  H15  1  0.65908743  0.74156047  0.24497377  1  0  0.070581  0  0.933853  0  0  0.081278  0  1.003486  0  0  0.082985  0  0.999855  0  0.103812  0  0.116153  0.079893  0  1.00592  0
+H  H16  1  0.03611550  0.59161355  0.34904915  1  0  0.060313  0  0.963689  0  0  0.078938  0  1.024913  0  0  0.077825  0  1.027729  0  0.059709  0  0.101011  0.079783  0  1.022671  0
+H  H17  1  0.46388306  0.40838483  0.84904783  1  0  0.060314  0  0.963698  0  0  0.078939  0  1.024917  0  0  0.077825  0  1.027735  0  0.059719  0  0.101008  0.079784  0  1.022676  0
+H  H18  1  0.96388794  0.40838913  0.65094997  1  0  0.060394  0  0.963669  0  0  0.078995  0  1.024916  0  0  0.077884  0  1.02773  0  0.059909  0  0.101007  0.079838  0  1.022673  0
+H  H19  1  0.53611285  0.59161248  0.15095129  1  0  0.060372  0  0.963652  0  0  0.078953  0  1.024898  0  0  0.07784  0  1.027713  0  0.059693  0  0.101014  0.079796  0  1.022655  0
+H  H20  1  0.27309234  0.65979457  0.35023363  1  0  0.074468  0  0.932759  0  0  0.095532  0  0.991134  0  0  0.0943  0  0.9936  0  0.070583  0  0.108224  0.096436  0  0.988885  0
+H  H21  1  0.22690646  0.34020596  0.85023275  1  0  0.074481  0  0.932715  0  0  0.095543  0  0.991098  0  0  0.09431  0  0.993565  0  0.07032  0  0.108244  0.096448  0  0.988848  0
+H  H22  1  0.72691352  0.34020488  0.64976637  1  0  0.074495  0  0.932798  0  0  0.09556  0  0.991173  0  0  0.094327  0  0.993639  0  0.070235  0  0.108212  0.096466  0  0.988923  0
+H  H23  1  0.77308727  0.65979672  0.14976637  1  0  0.074475  0  0.932781  0  0  0.09552  0  0.991149  0  0  0.094286  0  0.993617  0  0.070224  0  0.10822  0.096426  0  0.988898  0
+H  H24  1  0.37579250  0.42548271  0.37436412  1  0  0.062823  0  0.957906  0  0  0.079005  0  1.021825  0  0  0.078497  0  1.023999  0  0.029526  0  0.099058  0.079236  0  1.020411  0
+H  H25  1  0.12420884  0.57451567  0.87436324  1  0  0.062864  0  0.957875  0  0  0.07904  0  1.021783  0  0  0.078533  0  1.023957  0  0.029551  0  0.099066  0.079271  0  1.02037  0
+H  H26  1  0.62420758  0.57451459  0.62563632  1  0  0.062851  0  0.957928  0  0  0.079014  0  1.021833  0  0  0.078508  0  1.024007  0  0.029537  0  0.099056  0.079244  0  1.020419  0
+H  H27  1  0.87579183  0.42548701  0.12563676  1  0  0.062837  0  0.957906  0  0  0.079002  0  1.021815  0  0  0.078492  0  1.023986  0  0.029544  0  0.099066  0.079232  0  1.020403  0
+H  H28  1  0.18921263  0.45722119  0.42251796  1  0  0.04891  0  0.950066  0  0  0.061816  0  1.024084  0  0  0.062489  0  1.023391  0  0.056754  0  0.089774  0.061383  0  1.024583  0
+H  H29  1  0.31078871  0.54277719  0.92251708  1  0  0.048959  0  0.950047  0  0  0.061846  0  1.024068  0  0  0.062518  0  1.023377  0  0.056773  0  0.089787  0.061412  0  1.024569  0
+H  H30  1  0.81078479  0.54277719  0.57748115  1  0  0.048931  0  0.95007  0  0  0.061807  0  1.024085  0  0  0.062481  0  1.023394  0  0.056705  0  0.089784  0.061374  0  1.024585  0
+H  H31  1  0.68921172  0.45722334  0.07748204  1  0  0.048915  0  0.950052  0  0  0.061804  0  1.024058  0  0  0.062473  0  1.023366  0  0.056747  0  0.089783  0.061369  0  1.02456  0
+H  H32  1  0.15640653  0.20086467  0.43620939  1  0  0.036418  0  0.947538  0  0  0.052211  0  1.019358  0  0  0.052355  0  1.019516  0  0.046501  0  0.084452  0.052615  0  1.018785  0
+H  H33  1  0.34359354  0.79913479  0.93620939  1  0  0.036414  0  0.947507  0  0  0.052225  0  1.019336  0  0  0.05237  0  1.019492  0  0.046506  0  0.084456  0.052628  0  1.018764  0
+H  H34  1  0.84359263  0.79913694  0.56379017  1  0  0.036426  0  0.94751  0  0  0.052211  0  1.019354  0  0  0.052379  0  1.019488  0  0.046861  0  0.084469  0.052616  0  1.018781  0
+H  H35  1  0.65640828  0.20086574  0.06379105  1  0  0.036389  0  0.947506  0  0  0.052163  0  1.019366  0  0  0.052334  0  1.019497  0  0.046525  0  0.084444  0.052568  0  1.018791  0
+H  H36  1  0.32603849  0.16597726  0.38287503  1  0  0.059478  0  0.924323  0  0  0.076175  0  0.987699  0  0  0.076324  0  0.988319  0  0.051102  0  0.097324  0.076161  0  0.987281  0
+H  H37  1  0.17396297  0.83402220  0.88287547  1  0  0.05947  0  0.924312  0  0  0.07618  0  0.987701  0  0  0.076328  0  0.988322  0  0.051112  0  0.09733  0.076167  0  0.987282  0
+H  H38  1  0.67396032  0.83402113  0.61712453  1  0  0.059445  0  0.924322  0  0  0.076149  0  0.987715  0  0  0.076297  0  0.988339  0  0.051086  0  0.097313  0.076136  0  0.987298  0
+H  H39  1  0.82603897  0.16597940  0.11712541  1  0  0.059425  0  0.924313  0  0  0.07613  0  0.987701  0  0  0.076278  0  0.988326  0  0.051095  0  0.09732  0.07612  0  0.987276  0
+H  H40  1  0.07960231  0.01506375  0.32598942  1  0  0.049907  0  0.972656  0  0  0.064356  0  1.042387  0  0  0.063284  0  1.045111  0  0.020637  0  0.081615  0.06511  0  1.040803  0
+H  H41  1  0.42039613  0.98493356  0.82598898  1  0  0.049878  0  0.972713  0  0  0.064342  0  1.042425  0  0  0.063269  0  1.045151  0  0.020654  0  0.081602  0.065096  0  1.040842  0
+H  H42  1  0.92039475  0.98493141  0.67401190  1  0  0.049864  0  0.972706  0  0  0.064325  0  1.042427  0  0  0.063255  0  1.045148  0  0.02063  0  0.081598  0.065079  0  1.040845  0
+H  H43  1  0.57960581  0.01506805  0.17401190  1  0  0.049846  0  0.972709  0  0  0.06431  0  1.042437  0  0  0.063238  0  1.04516  0  0.02063  0  0.081589  0.065064  0  1.040854  0
+H  H44  1  0.91104700  0.05811776  0.37813313  1  0  0.061321  0  0.941875  0  0  0.077638  0  1.006318  0  0  0.078774  0  1.006206  0  0.054502  0  0.080028  0.076411  0  1.00714  0
+H  H45  1  0.58895368  0.94188277  0.87813313  1  0  0.06133  0  0.941869  0  0  0.07764  0  1.006315  0  0  0.078776  0  1.006202  0  0.054497  0  0.080017  0.076415  0  1.007134  0
+H  H46  1  0.08894940  0.94188384  0.62186731  1  0  0.061368  0  0.941857  0  0  0.077676  0  1.006301  0  0  0.078811  0  1.006191  0  0.054543  0  0.080053  0.076452  0  1.007121  0
+H  H47  1  0.41104838  0.05811991  0.12186908  1  0  0.061369  0  0.941797  0  0  0.077667  0  1.006271  0  0  0.078803  0  1.006158  0  0.054509  0  0.080025  0.076441  0  1.007093  0
+H  H48  1  0.25605619  0.89484426  0.40442319  1  0  0.082366  0  0.986982  0  0  0.09829  0  1.061133  0  0  0.099426  0  1.061547  0  0.011872  0  0.070861  0.097794  0  1.060246  0
+H  H49  1  0.24394099  0.10515412  0.90442231  1  0  0.082363  0  0.987069  0  0  0.098298  0  1.061211  0  0  0.099435  0  1.061624  0  0.011863  0  0.070879  0.097802  0  1.060324  0
+H  H50  1  0.74393870  0.10515627  0.59558078  1  0  0.0823  0  0.987069  0  0  0.098257  0  1.061192  0  0  0.099393  0  1.061606  0  0.011809  0  0.070837  0.097761  0  1.060307  0
+H  H51  1  0.75605528  0.89484641  0.09557814  1  0  0.082353  0  0.986993  0  0  0.098287  0  1.061137  0  0  0.099422  0  1.061551  0  0.0119  0  0.070856  0.097792  0  1.06025  0
+H  H52  1  0.02270995  0.81710905  0.39939079  1  0  0.086852  0  0.986491  0  0  0.108125  0  1.049991  0  0  0.108305  0  1.052354  0  0.021071  0  0.075664  0.108082  0  1.047816  0
+H  H53  1  0.47728874  0.18289041  0.89939079  1  0  0.086796  0  0.986513  0  0  0.10809  0  1.049996  0  0  0.108264  0  1.052364  0  0.021092  0  0.075659  0.108058  0  1.047813  0
+H  H54  1  0.97728633  0.18289148  0.60061230  1  0  0.086821  0  0.986513  0  0  0.108103  0  1.050013  0  0  0.108282  0  1.052377  0  0.021064  0  0.075661  0.108061  0  1.047839  0
+H  H55  1  0.52270765  0.81711119  0.10061098  1  0  0.086827  0  0.986487  0  0  0.108112  0  1.049982  0  0  0.108287  0  1.052348  0  0.02114  0  0.075672  0.108079  0  1.0478  0
+H  H56  1  0.08885794  0.93696820  0.45772625  1  0  0.085325  0  0.967084  0  0  0.103882  0  1.035003  0  0  0.105644  0  1.034529  0  0.016437  0  0.071388  0.102234  0  1.036069  0
+H  H57  1  0.41113936  0.06303125  0.95772669  1  0  0.085325  0  0.96705  0  0  0.10389  0  1.034966  0  0  0.105652  0  1.034492  0  0.016443  0  0.071385  0.102243  0  1.036032  0
+H  H58  1  0.91113314  0.06303555  0.54227551  1  0  0.085324  0  0.967011  0  0  0.10389  0  1.034937  0  0  0.105652  0  1.034463  0  0.01655  0  0.07138  0.102242  0  1.036004  0
+H  H59  1  0.58885576  0.93697142  0.04227463  1  0  0.085328  0  0.967079  0  0  0.103886  0  1.034993  0  0  0.105648  0  1.034519  0  0.016451  0  0.07138  0.102239  0  1.036059  0
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+N  N131  1  0.91340075  0.07756875  0.23053251  1  0  0.402264  0  4.183286  0  0  0.435431  0  4.458397  0  0  0.450589  0  4.485403  0  -0.345249  0  0.095266  0.425281  0  4.441618  0
+N  N132  1  0.40429563  0.95409830  0.27643685  1  0  -0.33961  0  2.4106  0  0  -0.337957  0  2.636302  0  0  -0.343683  0  2.645934  0  0.033137  0  -0.156671  -0.335537  0  2.630896  0
+N  N133  1  0.09571439  0.04590330  0.77643685  1  0  -0.339453  0  2.410692  0  0  -0.337776  0  2.63638  0  0  -0.343499  0  2.646017  0  0.033131  0  -0.156576  -0.335358  0  2.630973  0
+N  N134  1  0.59570964  0.04589578  0.72356491  1  0  -0.339528  0  2.411168  0  0  -0.337834  0  2.636851  0  0  -0.343551  0  2.64648  0  0.033353  0  -0.156612  -0.335431  0  2.631463  0
+N  N135  1  0.90429346  0.95410153  0.22356447  1  0  -0.339591  0  2.410683  0  0  -0.337918  0  2.636378  0  0  -0.343639  0  2.646009  0  0.033309  0  -0.156635  -0.335512  0  2.630988  0
+Cl  Cl136  1  0.12157622  0.90524906  0.04485255  1  0  -0.096179  0  1.414317  0  0  -0.07762  0  1.661768  0  0  -0.081629  0  1.657681  0  -0.231603  0  0.007337  -0.076137  0  1.668632  0
+Cl  Cl137  1  0.37842591  0.09474396  0.54485210  1  0  -0.096144  0  1.414476  0  0  -0.077592  0  1.661912  0  0  -0.081598  0  1.657828  0  -0.231725  0  0.007325  -0.076113  0  1.668775  0
+Cl  Cl138  1  0.87842398  0.09474933  0.95514613  1  0  -0.096107  0  1.41446  0  0  -0.077566  0  1.661889  0  0  -0.081574  0  1.657806  0  -0.231416  0  0.007355  -0.076087  0  1.668752  0
+Cl  Cl139  1  0.62157127  0.90525228  0.45514701  1  0  -0.096181  0  1.414377  0  0  -0.077609  0  1.661842  0  0  -0.081619  0  1.657757  0  -0.231456  0  0.007325  -0.076129  0  1.668706  0
+O  O140  1  0.24137905  0.36905756  0.17085960  1  0  -0.602011  0  2.127504  0  0  -0.537905  0  2.396546  0  0  -0.563856  0  2.38945  0  -1.167076  0  -0.333555  -0.51746  0  2.398943  0
+O  O141  1  0.25861766  0.63093653  0.67085916  1  0  -0.601969  0  2.127489  0  0  -0.537895  0  2.396533  0  0  -0.563847  0  2.389436  0  -1.167006  0  -0.3336  -0.517451  0  2.398926  0
+O  O142  1  0.75862706  0.63094405  0.82914040  1  0  -0.601986  0  2.12753  0  0  -0.537847  0  2.39655  0  0  -0.5638  0  2.389457  0  -1.166791  0  -0.33352  -0.5174  0  2.398944  0
+O  O143  1  0.74137838  0.36906185  0.32913996  1  0  -0.601897  0  2.127611  0  0  -0.537809  0  2.396656  0  0  -0.563757  0  2.38956  0  -1.167106  0  -0.333507  -0.517364  0  2.399054  0

qmof_database/relaxed_structures/qmof-3926452.cif

@@ -0,0 +1,229 @@
+# generated using pymatgen
+data_ZnH17C25NO5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   16.57617618
+_cell_length_b   17.86439308
+_cell_length_c   33.16724517
+_cell_angle_alpha   90.26096607
+_cell_angle_beta   90.60409152
+_cell_angle_gamma   89.99391148
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH17C25NO5
+_chemical_formula_sum   'Zn4 H68 C100 N4 O20'
+_cell_volume   9820.94720903
+_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
+Zn  Zn0  1  0.58289983  0.50359715  0.50181762  1  1.288997  0  0.668834  0.824054  0  2.407477  0
+Zn  Zn1  1  0.41291261  0.48941649  0.50028079  1  1.283433  0  0.66914  0.821865  0  2.39053  0
+Zn  Zn2  1  0.41731196  0.50596930  0.96050060  1  1.288838  0  0.668668  0.823514  0  2.408602  0
+Zn  Zn3  1  0.58732354  0.49173173  0.96206535  1  1.28269  0  0.669163  0.822262  0  2.390115  0
+H  H4  1  0.29180324  0.57123076  0.53897757  1  0.129318  0  0.127591  0.102385  0  0.991876  0
+H  H5  1  0.14141936  0.58519692  0.54274400  1  0.130115  0  0.118154  0.1298  0  0.978098  0
+H  H6  1  0.12269376  0.39990533  0.45887814  1  0.086481  0  0.114808  0.129136  0  0.983302  0
+H  H7  1  0.87100484  0.58572812  0.55112825  1  0.074755  0  0.115524  0.130339  0  0.981868  0
+H  H8  1  0.70568950  0.43658599  0.45717231  1  0.122793  0  0.129551  0.105856  0  0.981798  0
+H  H9  1  0.85633225  0.42674903  0.45266096  1  0.115072  0  0.117626  0.128029  0  0.979394  0
+H  H10  1  0.60723488  0.72560292  0.49755655  1  0.086075  0  0.102293  0.105903  0  1.018008  0
+H  H11  1  0.62151061  0.86465357  0.49606253  1  0.073331  0  0.103007  0.106591  0  0.994023  0
+H  H12  1  0.36253054  0.88364440  0.49402833  1  0.04611  0  0.100481  0.105214  0  1.003498  0
+H  H13  1  0.64163346  0.11457933  0.50241643  1  0.058744  0  0.100715  0.106053  0  1.002658  0
+H  H14  1  0.38998459  0.26293437  0.50069862  1  0.098909  0  0.099515  0.099628  0  1.036596  0
+H  H15  1  0.38215374  0.12352306  0.49688614  1  0.068201  0  0.102546  0.105748  0  0.99396  0
+H  H16  1  0.36576982  0.50185905  0.62886783  1  0.068726  0  0.098732  0.090681  0  1.045049  0
+H  H17  1  0.62110852  0.49629506  0.62630190  1  0.058181  0  0.099185  0.09016  0  1.05541  0
+H  H18  1  0.63463475  0.50250490  0.83348551  1  0.063366  0  0.098788  0.090595  0  1.045192  0
+H  H19  1  0.37931101  0.49682241  0.83607857  1  0.049288  0  0.099382  0.090618  0  1.054367  0
+H  H20  1  0.37114210  0.48637588  0.08910970  1  0.084305  0  0.101736  0.10486  0  1.003083  0
+H  H21  1  0.36914113  0.48756684  0.16444507  1  0.081404  0  0.10254  0.106669  0  0.994561  0
+H  H22  1  0.62314626  0.53828547  0.16556381  1  0.040436  0  0.100898  0.106106  0  1.001832  0
+H  H23  1  0.37605020  0.53659623  0.29735830  1  0.066087  0  0.101012  0.106016  0  1.002348  0
+H  H24  1  0.62867386  0.48401629  0.37289862  1  0.084822  0  0.102016  0.105336  0  1.002699  0
+H  H25  1  0.63022265  0.48660762  0.29757468  1  0.087232  0  0.102696  0.106818  0  0.993587  0
+H  H26  1  0.70836064  0.57271133  0.92304952  1  0.126921  0  0.127614  0.102321  0  0.991721  0
+H  H27  1  0.85875807  0.58638246  0.91912651  1  0.063017  0  0.11802  0.129318  0  0.978463  0
+H  H28  1  0.87755385  0.40357322  0.00366990  1  0.077506  0  0.114692  0.129274  0  0.983103  0
+H  H29  1  0.12930202  0.58721166  0.91095491  1  0.099634  0  0.115691  0.130556  0  0.981604  0
+H  H30  1  0.29439782  0.43934488  0.00487270  1  0.112477  0  0.129559  0.105483  0  0.982285  0
+H  H31  1  0.14375505  0.42956101  0.00927273  1  0.110087  0  0.117562  0.127929  0  0.979285  0
+H  H32  1  0.39276030  0.72787491  0.96534058  1  0.091352  0  0.102396  0.10582  0  1.017351  0
+H  H33  1  0.37821644  0.86693427  0.96593530  1  0.070239  0  0.102924  0.106586  0  0.993733  0
+H  H34  1  0.63711824  0.88636765  0.96559501  1  0.061283  0  0.100445  0.105273  0  1.002356  0
+H  H35  1  0.35798616  0.11726687  0.95784093  1  0.049053  0  0.100791  0.10601  0  1.002766  0
+H  H36  1  0.61003968  0.26499312  0.96083005  1  0.069154  0  0.099711  0.099733  0  1.036336  0
+H  H37  1  0.61746596  0.12554095  0.96368624  1  0.069358  0  0.102745  0.106295  0  0.993651  0
+H  H38  1  0.24400804  0.35230300  0.42912028  1  0.013546  0  0.098528  0.139504  0  0.988813  0
+H  H39  1  0.33966445  0.39616034  0.43921983  1  0.109098  0  0.107705  0.16903  0  1.015479  0
+H  H40  1  0.30194249  0.32838998  0.47261674  1  0.07761  0  0.105282  0.156096  0  0.993505  0
+H  H41  1  0.69524067  0.65909882  0.54486103  1  0.087312  0  0.107238  0.159282  0  0.976507  0
+H  H42  1  0.65150842  0.58101522  0.56849693  1  0.105992  0  0.104032  0.164759  0  1.023297  0
+H  H43  1  0.74709980  0.61663066  0.58596548  1  0.053084  0  0.098015  0.138387  0  0.989105  0
+H  H44  1  0.27885485  0.78445765  0.49174933  1  0.017355  0  0.085864  0.115911  0  1.008848  0
+H  H45  1  0.31440707  0.69808188  0.47081259  1  0.062554  0  0.093101  0.137652  0  1.00419  0
+H  H46  1  0.31070330  0.70939863  0.52335660  1  0.033788  0  0.09037  0.127009  0  1.000916  0
+H  H47  1  0.68954909  0.28981206  0.47786041  1  0.066216  0  0.090414  0.128996  0  1.003663  0
+H  H48  1  0.67712377  0.30308238  0.52986909  1  0.066013  0  0.094374  0.1392  0  0.992663  0
+H  H49  1  0.71975000  0.21745462  0.51176501  1  0.00483  0  0.085877  0.115913  0  1.008899  0
+H  H50  1  0.67773255  0.49033695  0.07473285  1  0.053198  0  0.090617  0.130029  0  1.012339  0
+H  H51  1  0.64118347  0.57874320  0.06042227  1  0.071458  0  0.095318  0.142437  0  0.992642  0
+H  H52  1  0.69105863  0.56781559  0.10810894  1  0.029261  0  0.086525  0.11593  0  1.008624  0
+H  H53  1  0.32240853  0.48644827  0.38786648  1  0.049357  0  0.090598  0.130686  0  1.011161  0
+H  H54  1  0.35815804  0.57500470  0.40283084  1  0.06251  0  0.095333  0.142629  0  0.995087  0
+H  H55  1  0.30809493  0.56416361  0.35512308  1  0.021998  0  0.086126  0.115856  0  1.008687  0
+H  H56  1  0.75625127  0.35588497  0.03313577  1  0.051274  0  0.098573  0.139258  0  0.988326  0
+H  H57  1  0.66074089  0.40012232  0.02333786  1  0.124577  0  0.107835  0.169146  0  1.016368  0
+H  H58  1  0.69773388  0.33186817  0.98971116  1  0.08763  0  0.105128  0.156015  0  0.99348  0
+H  H59  1  0.30528705  0.66048383  0.91728129  1  0.080252  0  0.107405  0.159767  0  0.976169  0
+H  H60  1  0.34873160  0.58194482  0.89358176  1  0.107834  0  0.103905  0.164629  0  1.023994  0
+H  H61  1  0.25319536  0.61753878  0.87618090  1  0.023686  0  0.097932  0.138497  0  0.989182  0
+H  H62  1  0.72090070  0.78693987  0.97063105  1  0.021821  0  0.086496  0.117292  0  1.007762  0
+H  H63  1  0.68514691  0.69758846  0.98713601  1  0.056788  0  0.092339  0.138144  0  1.013246  0
+H  H64  1  0.69034512  0.71694554  0.93532346  1  0.024327  0  0.090945  0.127445  0  0.99528  0
+H  H65  1  0.31054262  0.29256218  0.98355499  1  0.080224  0  0.09025  0.128625  0  1.004665  0
+H  H66  1  0.32292511  0.30591269  0.93161520  1  0.063517  0  0.094386  0.139385  0  0.992229  0
+H  H67  1  0.28012177  0.22034049  0.94926435  1  0.035476  0  0.085836  0.116071  0  1.009031  0
+H  H68  1  0.29214463  0.49479484  0.80238391  1  0.60886  0  0.323101  0.347904  0  0.916885  0
+H  H69  1  0.28261165  0.49758879  0.66471072  1  0.582342  0  0.324402  0.349434  0  0.914999  0
+H  H70  1  0.71765722  0.49770896  0.79766333  1  0.573849  0  0.324117  0.349104  0  0.914606  0
+H  H71  1  0.70817129  0.49421605  0.65996215  1  0.621171  0  0.323063  0.348076  0  0.91707  0
+C  C72  1  0.47881552  0.64210880  0.49917882  1  1.587638  0  0.214247  0.595523  0  4.158757  0
+C  C73  1  0.49166297  0.49832821  0.57975661  1  1.533129  0  0.214464  0.594704  0  4.158236  0
+C  C74  1  0.51487163  0.35150278  0.50214895  1  1.551735  0  0.21418  0.59672  0  4.156073  0
+C  C75  1  0.50584041  0.49952351  0.42231573  1  1.543012  0  0.214892  0.597516  0  4.164241  0
+C  C76  1  0.52111208  0.64448202  0.96292289  1  1.543164  0  0.215305  0.596923  0  4.15501  0
+C  C77  1  0.50880880  0.49944659  0.88257683  1  1.510833  0  0.214977  0.596204  0  4.157605  0
+C  C78  1  0.48538237  0.35385612  0.95982473  1  1.512611  0  0.214862  0.596954  0  4.155539  0
+C  C79  1  0.49434011  0.50268168  0.04004627  1  1.550913  0  0.214587  0.598333  0  4.164666  0
+C  C80  1  0.25136465  0.53452581  0.52191471  1  0.460104  0  0.058205  0.111563  0  3.942442  0
+C  C81  1  0.16834356  0.54207926  0.52390617  1  -0.027814  0  -0.076706  -0.183713  0  3.9247  0
+C  C82  1  0.11974802  0.49313380  0.50075245  1  0.120216  0  0.020236  0.185738  0  4.125486  0
+C  C83  1  0.15841565  0.43876738  0.47707327  1  -0.039764  0  -0.075938  -0.234415  0  3.861375  0
+C  C84  1  0.24250185  0.43394567  0.47674770  1  0.528173  0  0.137297  0.338017  0  3.931301  0
+C  C85  1  0.03459372  0.49814166  0.50120199  1  -0.179402  0  -0.028188  -0.09016  0  4.077419  0
+C  C86  1  0.96117093  0.50186833  0.50145398  1  -0.192662  0  -0.027834  -0.08913  0  4.078014  0
+C  C87  1  0.87594790  0.50580479  0.50196422  1  0.089877  0  0.02093  0.184293  0  4.127552  0
+C  C88  1  0.83614494  0.55201527  0.52977370  1  0.04876  0  -0.075643  -0.232256  0  3.862326  0
+C  C89  1  0.75193612  0.55488851  0.53039603  1  0.486182  0  0.136181  0.33445  0  3.931744  0
+C  C90  1  0.74529750  0.46863315  0.47722573  1  0.488904  0  0.059671  0.112182  0  3.9406  0
+C  C91  1  0.82844053  0.46329346  0.47484737  1  -0.023117  0  -0.075994  -0.181421  0  3.92564  0
+C  C92  1  0.47821775  0.72610054  0.49699981  1  -0.048975  0  -0.017633  -0.097715  0  3.896088  0
+C  C93  1  0.55409604  0.76139466  0.49690223  1  0.016894  0  -0.088042  -0.087895  0  4.029808  0
+C  C94  1  0.56216809  0.83843943  0.49603746  1  -0.045562  0  -0.090895  -0.141418  0  3.984757  0
+C  C95  1  0.49250277  0.88372291  0.49540998  1  0.0608  0  -0.000228  0.151754  0  4.142548  0
+C  C96  1  0.41639976  0.84852409  0.49478520  1  -0.033465  0  -0.08861  -0.197446  0  3.900639  0
+C  C97  1  0.40744802  0.77062361  0.49542428  1  0.027865  0  0.00269  0.171123  0  3.934135  0
+C  C98  1  0.49953318  0.96260411  0.49589234  1  -0.066707  0  -0.046573  -0.110243  0  4.123091  0
+C  C99  1  0.50751193  0.03055392  0.49713146  1  -0.310345  0  -0.046296  -0.108767  0  4.122112  0
+C  C100  1  0.51187127  0.10956870  0.49881045  1  0.03048  0  -0.000625  0.150684  0  4.143023  0
+C  C101  1  0.58626162  0.14759876  0.50136489  1  0.002469  0  -0.088764  -0.199222  0  3.901731  0
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+O  O181  1  0.57868528  0.38847340  0.49454309  1  -1.162769  0  -0.311891  -0.543855  0  2.342386  0
+O  O182  1  0.57310725  0.51381746  0.43962259  1  -1.157536  0  -0.32017  -0.551669  0  2.306367  0
+O  O183  1  0.44157061  0.47959750  0.44025048  1  -1.170013  0  -0.311887  -0.552489  0  2.38454  0
+O  O184  1  0.45290789  0.61459742  0.95465593  1  -1.171441  0  -0.319434  -0.556366  0  2.373922  0
+O  O185  1  0.58609760  0.60815991  0.96951804  1  -1.170014  0  -0.311892  -0.54511  0  2.327867  0
+O  O186  1  0.57661170  0.50904100  0.90026530  1  -1.165861  0  -0.319033  -0.550002  0  2.314396  0
+O  O187  1  0.44136641  0.48951306  0.89992119  1  -1.173609  0  -0.318574  -0.555091  0  2.353091  0
+O  O188  1  0.55430704  0.38253985  0.95264020  1  -1.168498  0  -0.321816  -0.55515  0  2.344829  0
+O  O189  1  0.42165065  0.39094423  0.96761468  1  -1.170175  0  -0.311991  -0.543862  0  2.344098  0
+O  O190  1  0.42720665  0.51702767  0.02269364  1  -1.157118  0  -0.320116  -0.551638  0  2.306681  0
+O  O191  1  0.55879833  0.48289823  0.02212608  1  -1.166585  0  -0.311301  -0.552308  0  2.384488  0
+O  O192  1  0.28064151  0.49855903  0.77360745  1  -1.118919  0  -0.358202  -0.413492  0  2.269408  0
+O  O193  1  0.27525174  0.50002651  0.69377357  1  -1.08356  0  -0.35742  -0.412835  0  2.272692  0
+O  O194  1  0.72509365  0.50003050  0.76861553  1  -1.080056  0  -0.356899  -0.412289  0  2.270483  0
+O  O195  1  0.71970858  0.49809116  0.68874877  1  -1.133555  0  -0.358419  -0.413499  0  2.269009  0

qmof_database/relaxed_structures/qmof-3bf57c7.cif

@@ -0,0 +1,99 @@
+# generated using pymatgen
+data_AlH10C16O5F
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.63316727
+_cell_length_b   15.38381969
+_cell_length_c   17.68461223
+_cell_angle_alpha   83.33715814
+_cell_angle_beta   80.35779737
+_cell_angle_gamma   77.42060023
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AlH10C16O5F
+_chemical_formula_sum   'Al2 H20 C32 O10 F2'
+_cell_volume   1730.45395079
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Al  Al0  1  0.49718052  0.50134210  0.49965094  1  2.50393  0  0.398753  1.647007  0  2.578844  0
+Al  Al1  1  0.99734956  0.50140437  0.49933264  1  2.504551  0  0.398633  1.647491  0  2.580982  0
+H  H2  1  0.24879042  0.42574741  0.58293797  1  0.626302  0  0.356267  0.433332  0  0.849124  0
+H  H3  1  0.74242714  0.58028116  0.41777142  1  0.625469  0  0.355661  0.433537  0  0.847969  0
+H  H4  1  0.62230267  0.56143470  0.26755032  1  0.090129  0  0.108885  0.112654  0  0.998657  0
+H  H5  1  0.70120460  0.55953229  0.12446726  1  0.113032  0  0.105275  0.108467  0  0.995128  0
+H  H6  1  0.09161190  0.44340382  0.26864002  1  0.110161  0  0.108753  0.118764  0  0.999329  0
+H  H7  1  0.90596185  0.55838640  0.72939955  1  0.094376  0  0.108933  0.118695  0  0.998488  0
+H  H8  1  0.38666771  0.43198958  0.73376876  1  0.082207  0  0.108211  0.112192  0  0.997169  0
+H  H9  1  0.31837604  0.43013907  0.87719519  1  0.081623  0  0.106996  0.110517  0  0.992044  0
+H  H10  1  0.80779368  0.77209516  0.48183945  1  0.112539  0  0.117453  0.143999  0  0.988671  0
+H  H11  1  0.17164887  0.23042147  0.53027210  1  0.118182  0  0.11728  0.144461  0  0.985538  0
+H  H12  1  0.59555918  0.23175691  0.44866651  1  0.096942  0  0.110671  0.120117  0  0.989255  0
+H  H13  1  0.68032313  0.06867411  0.45405971  1  0.114301  0  0.096946  0.107422  0  1.056259  0
+H  H14  1  0.41242301  0.77140101  0.53957970  1  0.077465  0  0.109036  0.11731  0  0.99674  0
+H  H15  1  0.32970435  0.93439465  0.53347147  1  0.129915  0  0.094523  0.106221  0  1.075499  0
+H  H16  1  0.00790959  0.40256640  0.15327282  1  0.047041  0  0.094484  0.133527  0  0.998881  0
+H  H17  1  0.23421559  0.36385860  0.08651270  1  0.013552  0  0.096644  0.135859  0  0.98323  0
+H  H18  1  0.07794830  0.46985502  0.06786534  1  0.02704  0  0.091257  0.124841  0  1.011264  0
+H  H19  1  0.93364891  0.52881448  0.92982866  1  0.036796  0  0.090598  0.123884  0  1.013088  0
+H  H20  1  0.77277970  0.63397870  0.91194560  1  0.064834  0  0.096824  0.136281  0  0.983465  0
+H  H21  1  0.99753594  0.59665500  0.84409574  1  0.052602  0  0.094572  0.132503  0  0.996646  0
+C  C22  1  0.82230384  0.34214253  0.49027168  1  1.553005  0  0.264078  0.633277  0  4.109587  0
+C  C23  1  0.69580763  0.49504898  0.63812626  1  1.589487  0  0.268143  0.641464  0  4.091074  0
+C  C24  1  0.17184662  0.66072296  0.50887618  1  1.591226  0  0.264431  0.634375  0  4.107601  0
+C  C25  1  0.30067121  0.50611994  0.36111888  1  1.588376  0  0.268278  0.642086  0  4.090169  0
+C  C26  1  0.35081203  0.50323210  0.27613825  1  -0.059614  0  -0.015831  -0.04103  0  4.002863  0
+C  C27  1  0.52468251  0.53506999  0.23590229  1  0.012205  0  -0.084645  -0.099267  0  4.010645  0
+C  C28  1  0.56887132  0.53349275  0.15656988  1  -0.08002  0  -0.08232  -0.12221  0  3.980649  0
+C  C29  1  0.44351429  0.49794774  0.11599467  1  0.064204  0  0.000609  0.076728  0  4.078092  0
+C  C30  1  0.26960354  0.46354907  0.15657340  1  -0.011999  0  0.000849  0.134467  0  3.923243  0
+C  C31  1  0.22529534  0.46822554  0.23606636  1  -0.018273  0  -0.081855  -0.157814  0  3.944246  0
+C  C32  1  0.49050793  0.49678985  0.03512321  1  0.121953  0  -0.03951  -0.097491  0  4.122871  0
+C  C33  1  0.52691392  0.49593982  0.96508192  1  -0.53924  0  -0.039552  -0.096775  0  4.124012  0
+C  C34  1  0.57039731  0.49588646  0.88408387  1  0.108838  0  0.001801  0.078595  0  4.07791  0
+C  C35  1  0.73853590  0.53340873  0.84252344  1  0.000354  0  0.000473  0.13189  0  3.924877  0
+C  C36  1  0.77698693  0.53093138  0.76277172  1  0.019398  0  -0.082325  -0.156623  0  3.94199  0
+C  C37  1  0.65133888  0.49504813  0.72341151  1  -0.086299  0  -0.013742  -0.038431  0  3.999549  0
+C  C38  1  0.48393633  0.45947891  0.76473362  1  -0.042066  0  -0.085782  -0.100304  0  4.012389  0
+C  C39  1  0.44572397  0.45891186  0.84428255  1  -0.018152  0  -0.084512  -0.126  0  3.981481  0
+C  C40  1  0.11768107  0.75976894  0.51066322  1  -0.003972  0  -0.013362  -0.015002  0  3.997872  0
+C  C41  1  0.87616372  0.24301531  0.48935458  1  -0.013425  0  -0.011831  -0.013705  0  3.9995  0
+C  C42  1  0.92352425  0.80718380  0.49375372  1  0.039268  0  -0.093661  -0.22075  0  3.994637  0
+C  C43  1  0.87886312  0.89954096  0.49082861  1  0.327063  0  0.100604  0.242195  0  4.001185  0
+C  C44  1  0.06174931  0.19543489  0.51370098  1  0.025047  0  -0.092727  -0.219889  0  3.996319  0
+C  C45  1  0.10461874  0.10299139  0.51861433  1  0.407627  0  0.100466  0.242359  0  4.001646  0
+C  C46  1  0.74068587  0.19532692  0.46789332  1  0.004467  0  -0.087023  -0.104066  0  3.993815  0
+C  C47  1  0.78961088  0.10261387  0.47156737  1  -0.028225  0  -0.092106  -0.121136  0  3.98206  0
+C  C48  1  0.26098120  0.80768655  0.52582543  1  0.057673  0  -0.08644  -0.101097  0  3.991517  0
+C  C49  1  0.21240566  0.90036893  0.52242766  1  -0.103227  0  -0.093254  -0.122363  0  3.980498  0
+C  C50  1  0.01909766  0.95180519  0.50395404  1  0.053762  0  -0.008817  -0.015593  0  3.95598  0
+C  C51  1  0.97284765  0.05096686  0.49835126  1  0.045883  0  -0.008253  -0.014868  0  3.950921  0
+C  C52  1  0.13955560  0.42286004  0.11430553  1  -0.014344  0  -0.236687  -0.41285  0  3.984559  0
+C  C53  1  0.86840379  0.57537224  0.88384295  1  -0.080057  0  -0.234923  -0.409082  0  3.984888  0
+O  O54  1  0.63913559  0.38116360  0.47812834  1  -1.257865  0  -0.236863  -0.587244  0  2.333084  0
+O  O55  1  0.87212857  0.51052046  0.60519685  1  -1.259915  0  -0.234755  -0.588576  0  2.332345  0
+O  O56  1  0.03187743  0.62309655  0.49343161  1  -1.259414  0  -0.238348  -0.597905  0  2.353205  0
+O  O57  1  0.43939319  0.52349537  0.39588130  1  -1.26697  0  -0.237442  -0.601698  0  2.349896  0
+O  O58  1  0.35525927  0.62161441  0.52071826  1  -1.265186  0  -0.237369  -0.58914  0  2.335019  0
+O  O59  1  0.12290693  0.49176418  0.39353308  1  -1.263359  0  -0.234152  -0.587188  0  2.327845  0
+O  O60  1  0.96224101  0.37988434  0.50555573  1  -1.261121  0  -0.237709  -0.596523  0  2.355894  0
+O  O61  1  0.55494050  0.47886703  0.60373496  1  -1.268436  0  -0.23685  -0.600883  0  2.344609  0
+O  O62  1  0.25401845  0.45832337  0.53265564  1  -1.428381  0  -0.449567  -0.995683  0  2.212453  0
+O  O63  1  0.74025987  0.54452062  0.46656498  1  -1.428669  0  -0.448461  -0.995957  0  2.214544  0
+F  F64  1  0.68382614  0.93851944  0.47345674  1  -0.638819  0  -0.085431  -0.139165  0  1.407278  0
+F  F65  1  0.28714031  0.06394761  0.54619637  1  -0.635774  0  -0.09028  -0.140208  0  1.386724  0

qmof_database/relaxed_structures/qmof-3c02628.cif

@@ -0,0 +1,357 @@
+# generated using pymatgen
+data_Sm4SiMo12H42C28N4O71
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   16.30218440
+_cell_length_b   17.02416812
+_cell_length_c   17.35472721
+_cell_angle_alpha   77.85551098
+_cell_angle_beta   63.40369737
+_cell_angle_gamma   62.60930317
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Sm4SiMo12H42C28N4O71
+_chemical_formula_sum   'Sm8 Si2 Mo24 H84 C56 N8 O142'
+_cell_volume   3823.91716303
+_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
+Sm  Sm0  1  0.04075853  0.19190254  0.96110187  1  2.23977  0  1.499336  2.099652  0  2.090159  0
+Sm  Sm1  1  0.95924630  0.80809624  0.03889622  1  2.239905  0  1.49931  2.09953  0  2.090308  0
+Sm  Sm2  1  0.98325268  0.97129330  0.32521205  1  2.240045  0  1.478886  2.083706  0  2.063473  0
+Sm  Sm3  1  0.01674897  0.02870350  0.67478665  1  2.24016  0  1.478911  2.083715  0  2.063448  0
+Sm  Sm4  1  0.31744983  0.68038757  0.44618805  1  2.230836  0  1.529872  2.095146  0  2.129014  0
+Sm  Sm5  1  0.68255658  0.31960790  0.55381121  1  2.230878  0  1.529851  2.09519  0  2.12893  0
+Sm  Sm6  1  0.77746363  0.51930682  0.19567551  1  2.230955  0  1.48271  2.060937  0  2.081309  0
+Sm  Sm7  1  0.22253953  0.48069263  0.80432545  1  2.230944  0  1.482711  2.060898  0  2.081432  0
+Si  Si8  1  0.37523175  0.24807775  0.24718764  1  3.146394  0  0.276248  1.772278  0  3.975963  0
+Si  Si9  1  0.62476933  0.75192170  0.75281190  1  3.146428  0  0.276304  1.772368  0  3.975667  0
+Mo  Mo10  1  0.31775562  0.16797894  0.11508262  1  2.667504  0  1.587816  2.241634  0  4.523206  0
+Mo  Mo11  1  0.68224435  0.83201853  0.88491839  1  2.667482  0  1.587904  2.2418  0  4.523618  0
+Mo  Mo12  1  0.21714150  0.46460015  0.32950089  1  2.663261  0  1.584565  2.237965  0  4.533824  0
+Mo  Mo13  1  0.78285108  0.53540260  0.67049294  1  2.663572  0  1.58459  2.237953  0  4.533893  0
+Mo  Mo14  1  0.11431080  0.31913564  0.37919015  1  2.660465  0  1.579121  2.238329  0  4.536149  0
+Mo  Mo15  1  0.88568691  0.68086514  0.62081113  1  2.660361  0  1.579143  2.238252  0  4.536307  0
+Mo  Mo16  1  0.28203182  0.08248212  0.31523505  1  2.670299  0  1.578868  2.24486  0  4.530042  0
+Mo  Mo17  1  0.71795852  0.91752263  0.68477141  1  2.67042  0  1.578864  2.244782  0  4.530114  0
+Mo  Mo18  1  0.55523009  0.10185755  0.32950725  1  2.67295  0  1.582766  2.243924  0  4.538229  0
+Mo  Mo19  1  0.44476931  0.89814256  0.67049344  1  2.672891  0  1.58274  2.243848  0  4.53828  0
+Mo  Mo20  1  0.18248025  0.40470995  0.17804334  1  2.672267  0  1.587864  2.249927  0  4.512601  0
+Mo  Mo21  1  0.81752570  0.59528353  0.82195135  1  2.672003  0  1.587913  2.250023  0  4.512725  0
+Mo  Mo22  1  0.45516451  0.31322729  0.02710149  1  2.66739  0  1.582129  2.241146  0  4.528133  0
+Mo  Mo23  1  0.54483943  0.68677479  0.97289743  1  2.667472  0  1.582043  2.241013  0  4.52795  0
+Mo  Mo24  1  0.51665023  0.03016335  0.16350013  1  2.668305  0  1.581251  2.243219  0  4.527125  0
+Mo  Mo25  1  0.48334323  0.96983347  0.83650897  1  2.668129  0  1.581301  2.243257  0  4.527053  0
+Mo  Mo26  1  0.31079508  0.18536827  0.46744663  1  2.663564  0  1.577538  2.238247  0  4.5254  0
+Mo  Mo27  1  0.68920918  0.81463316  0.53255229  1  2.663402  0  1.577544  2.23821  0  4.525416  0
+Mo  Mo28  1  0.43531556  0.31576871  0.38782993  1  2.680269  0  1.587454  2.251388  0  4.522562  0
+Mo  Mo29  1  0.56468768  0.68423337  0.61216469  1  2.680335  0  1.587544  2.251539  0  4.522498  0
+Mo  Mo30  1  0.48164912  0.40365368  0.16456544  1  2.670325  0  1.586299  2.244662  0  4.535707  0
+Mo  Mo31  1  0.51834728  0.59634842  0.83543784  1  2.670226  0  1.586207  2.244519  0  4.535905  0
+Mo  Mo32  1  0.63176239  0.19132323  0.10569704  1  2.673587  0  1.586105  2.256443  0  4.530427  0
+Mo  Mo33  1  0.36823638  0.80867820  0.89430364  1  2.673407  0  1.586129  2.25642  0  4.530456  0
+H  H34  1  0.87942841  0.97311756  0.53323934  1  0.634752  0  0.300867  0.411361  0  0.916511  0
+H  H35  1  0.12057031  0.02688256  0.46676280  1  0.634761  0  0.30086  0.411373  0  0.916499  0
+H  H36  1  0.99373833  0.93044171  0.51268032  1  0.618107  0  0.313598  0.413296  0  0.901766  0
+H  H37  1  0.00626075  0.06955906  0.48731980  1  0.618099  0  0.313592  0.413281  0  0.901762  0
+H  H38  1  0.91493887  0.13097356  0.13601389  1  0.627433  0  0.305617  0.40873  0  0.910896  0
+H  H39  1  0.08506221  0.86902588  0.86398508  1  0.627431  0  0.305612  0.408701  0  0.910931  0
+H  H40  1  0.84247092  0.15695641  0.08623495  1  0.635992  0  0.303496  0.404905  0  0.914267  0
+H  H41  1  0.15752985  0.84304369  0.91376459  1  0.635953  0  0.303516  0.404893  0  0.914282  0
+H  H42  1  0.39469295  0.57730757  0.27391416  1  0.620185  0  0.326836  0.425534  0  0.869641  0
+H  H43  1  0.60530776  0.42269121  0.72608510  1  0.620213  0  0.326818  0.425498  0  0.869696  0
+H  H44  1  0.28203237  0.59200191  0.33675413  1  0.663902  0  0.304777  0.405495  0  0.924608  0
+H  H45  1  0.71797046  0.40799820  0.66324453  1  0.663873  0  0.30479  0.405535  0  0.924575  0
+H  H46  1  0.86522754  0.85089059  0.39632666  1  0.631053  0  0.30484  0.412822  0  0.908363  0
+H  H47  1  0.13477255  0.14910952  0.60367317  1  0.63104  0  0.304826  0.41282  0  0.908367  0
+H  H48  1  0.92931223  0.83368263  0.44838377  1  0.627158  0  0.322689  0.407648  0  0.895193  0
+H  H49  1  0.07068885  0.16631681  0.55161520  1  0.627208  0  0.322668  0.407605  0  0.895222  0
+H  H50  1  0.98084002  0.39772418  0.06684674  1  0.645514  0  0.318842  0.418327  0  0.892021  0
+H  H51  1  0.01916313  0.60227526  0.93315307  1  0.645522  0  0.318885  0.418345  0  0.89198  0
+H  H52  1  0.01401324  0.45618956  0.09789458  1  0.652204  0  0.309586  0.426977  0  0.884687  0
+H  H53  1  0.98599060  0.54380989  0.90210552  1  0.652321  0  0.30956  0.426923  0  0.884776  0
+H  H54  1  0.12273968  0.78332390  0.43261632  1  0.635592  0  0.300786  0.398426  0  0.94008  0
+H  H55  1  0.87726003  0.21667555  0.56738323  1  0.635586  0  0.300817  0.398481  0  0.940011  0
+H  H56  1  0.10022972  0.69990476  0.48806120  1  0.64377  0  0.303811  0.430901  0  0.882881  0
+H  H57  1  0.89976967  0.30009535  0.51193892  1  0.643799  0  0.30382  0.430946  0  0.882818  0
+H  H58  1  0.56878678  0.54106847  0.28339486  1  0.626834  0  0.298695  0.392881  0  0.945322  0
+H  H59  1  0.43121330  0.45893163  0.71660440  1  0.626841  0  0.298694  0.392879  0  0.945331  0
+H  H60  1  0.60123416  0.48972109  0.20028476  1  0.636138  0  0.303266  0.412199  0  0.904655  0
+H  H61  1  0.39876597  0.51028034  0.79971420  1  0.636142  0  0.303273  0.412188  0  0.904676  0
+H  H62  1  0.36269809  0.57798246  0.59377292  1  0.654957  0  0.304536  0.409349  0  0.919748  0
+H  H63  1  0.63730231  0.42201698  0.40622692  1  0.654954  0  0.30453  0.409345  0  0.919749  0
+H  H64  1  0.45202441  0.61338584  0.55193994  1  0.660848  0  0.305461  0.431595  0  0.882444  0
+H  H65  1  0.54797567  0.38661427  0.44805989  1  0.660857  0  0.305462  0.431612  0  0.882423  0
+H  H66  1  0.88779264  0.32470023  0.15935164  1  0.643221  0  0.310504  0.402646  0  0.922954  0
+H  H67  1  0.11220645  0.67530054  0.84064962  1  0.643242  0  0.310502  0.402676  0  0.922937  0
+H  H68  1  0.80606056  0.32779873  0.25461652  1  0.620332  0  0.338047  0.424979  0  0.853831  0
+H  H69  1  0.19393884  0.67220138  0.74538360  1  0.62034  0  0.338055  0.424988  0  0.853832  0
+H  H70  1  0.89805143  0.94171052  0.22048095  1  0.633003  0  0.296352  0.390112  0  0.952198  0
+H  H71  1  0.10195003  0.05828958  0.77951829  1  0.632995  0  0.296339  0.390095  0  0.952228  0
+H  H72  1  0.79440039  0.99929417  0.29889966  1  0.654931  0  0.301111  0.419725  0  0.898837  0
+H  H73  1  0.20560069  0.00070527  0.70109988  1  0.654812  0  0.301095  0.419679  0  0.898905  0
+H  H74  1  0.91025727  0.14664543  0.40139501  1  0.655002  0  0.303165  0.399671  0  0.936378  0
+H  H75  1  0.08974181  0.85335534  0.59860510  1  0.655014  0  0.303176  0.399685  0  0.936361  0
+H  H76  1  0.02256027  0.13415478  0.33630175  1  0.62302  0  0.340265  0.433684  0  0.842451  0
+H  H77  1  0.97743886  0.86584731  0.66369749  1  0.623042  0  0.340255  0.433657  0  0.842497  0
+H  H78  1  0.19215809  0.22041421  0.00034564  1  0.635716  0  0.302593  0.417887  0  0.902543  0
+H  H79  1  0.80784305  0.77958655  0.99965360  1  0.63572  0  0.302604  0.417927  0  0.902475  0
+H  H80  1  0.15215764  0.29977433  0.93679617  1  0.658334  0  0.299786  0.398047  0  0.93955  0
+H  H81  1  0.84784255  0.70022842  0.06320191  1  0.658377  0  0.299725  0.397974  0  0.939675  0
+H  H82  1  0.14535161  0.97178966  0.96663568  1  0.640509  0  0.302013  0.41615  0  0.903756  0
+H  H83  1  0.85464953  0.02821110  0.03336241  1  0.640491  0  0.302037  0.416179  0  0.903703  0
+H  H84  1  0.05501328  0.01163602  0.93885469  1  0.61895  0  0.319259  0.404218  0  0.905527  0
+H  H85  1  0.94498549  0.98836541  0.06114600  1  0.618932  0  0.319244  0.4042  0  0.90553  0
+H  H86  1  0.66918800  0.69394379  0.12981076  1  0.606734  0  0.334517  0.419187  0  0.858457  0
+H  H87  1  0.33081345  0.30605631  0.87018791  1  0.606852  0  0.334499  0.419175  0  0.85847  0
+H  H88  1  0.64808189  0.63290911  0.09224046  1  0.642212  0  0.305493  0.407095  0  0.917659  0
+H  H89  1  0.35192125  0.36709033  0.90775878  1  0.642269  0  0.305487  0.407076  0  0.917691  0
+H  H90  1  0.23980923  0.08549152  0.79829702  1  0.628765  0  0.331558  0.424663  0  0.863899  0
+H  H91  1  0.76019053  0.91450925  0.20170281  1  0.628751  0  0.331548  0.424655  0  0.863882  0
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+O  O228  1  0.98295147  0.10216532  0.37512435  1  -1.261443  0  -0.604134  -0.844701  0  2.055731  0
+O  O229  1  0.01704735  0.89783743  0.62487604  1  -1.261483  0  -0.604124  -0.84469  0  2.055786  0
+O  O230  1  0.13630704  0.25520221  0.98181221  1  -1.280632  0  -0.651476  -0.854051  0  2.050384  0
+O  O231  1  0.86369384  0.74480054  0.01818730  1  -1.280654  0  -0.651425  -0.85402  0  2.050465  0
+O  O232  1  0.89783451  0.16471752  0.08731985  1  -1.258352  0  -0.626248  -0.848312  0  2.043826  0
+O  O233  1  0.10216888  0.83527993  0.91267740  1  -1.258316  0  -0.626236  -0.848234  0  2.04385  0
+O  O234  1  0.34074450  0.60109074  0.32974123  1  -1.258585  0  -0.628296  -0.841893  0  2.015693  0
+O  O235  1  0.65925463  0.39891135  0.67025858  1  -1.258603  0  -0.628306  -0.841939  0  2.015649  0
+O  O236  1  0.92990619  0.84742974  0.39077529  1  -1.232559  0  -0.621372  -0.81877  0  2.007897  0
+O  O237  1  0.07009452  0.15256904  0.60922455  1  -1.232634  0  -0.621344  -0.818724  0  2.007877  0
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+O  O239  1  0.78304571  0.88027085  0.15201905  1  -1.264885  0  -0.620952  -0.844166  0  1.990121  0
+O  O240  1  0.08328836  0.02548085  0.97055509  1  -1.247598  0  -0.619953  -0.846202  0  2.070188  0
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+O  O244  1  0.45406621  0.09437954  0.43447455  1  -0.955178  0  -0.555958  -0.801487  0  1.93913  0
+O  O245  1  0.54593001  0.90561859  0.56552734  1  -0.955141  0  -0.555969  -0.801404  0  1.939  0
+O  O246  1  0.41291051  0.22467180  0.04668936  1  -0.969015  0  -0.568731  -0.845877  0  2.058148  0
+O  O247  1  0.58708826  0.77532963  0.95331075  1  -0.969008  0  -0.568769  -0.845895  0  2.058302  0
+O  O248  1  0.40898872  0.99688519  0.25470704  1  -0.944408  0  -0.562372  -0.801902  0  1.938942  0
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+O  O251  1  0.55071761  0.94180306  0.90705019  1  -0.944747  0  -0.553575  -0.793532  0  1.919529  0
+O  O252  1  0.30916825  0.10439461  0.39812154  1  -0.964453  0  -0.5656  -0.843316  0  2.056362  0
+O  O253  1  0.69083383  0.89560417  0.60187600  1  -0.964521  0  -0.565596  -0.843329  0  2.056333  0
+O  O254  1  0.53699637  0.04292035  0.26519399  1  -0.970568  0  -0.571086  -0.853312  0  2.069413  0
+O  O255  1  0.46299999  0.95708043  0.73481189  1  -0.970487  0  -0.571077  -0.853332  0  2.069479  0
+O  O256  1  0.11351460  0.43214969  0.40109894  1  -0.947736  0  -0.552206  -0.797906  0  1.952091  0
+O  O257  1  0.88648405  0.56784909  0.59890063  1  -0.94784  0  -0.552199  -0.797898  0  1.952054  0
+O  O258  1  0.08123240  0.37752613  0.28763445  1  -0.941258  0  -0.557249  -0.799001  0  1.907522  0
+O  O259  1  0.91876657  0.62247199  0.71236570  1  -0.941273  0  -0.557301  -0.799017  0  1.907571  0
+O  O260  1  0.22331059  0.28007341  0.15252153  1  -0.951907  0  -0.565529  -0.823066  0  2.029777  0
+O  O261  1  0.77668418  0.71993068  0.84748261  1  -0.951803  0  -0.565558  -0.82315  0  2.029896  0
+O  O262  1  0.45723373  0.27802080  0.16539499  1  -1.46378  0  -0.475335  -1.077881  0  2.331828  0
+O  O263  1  0.54276435  0.72198064  0.83460541  1  -1.463861  0  -0.475325  -1.077874  0  2.331732  0
+O  O264  1  0.21636008  0.01867508  0.36891046  1  -0.833383  0  -0.491209  -0.650295  0  1.712545  0
+O  O265  1  0.78363541  0.98132173  0.63109374  1  -0.833219  0  -0.491173  -0.65016  0  1.712617  0
+O  O266  1  0.47485823  0.40749096  0.05927221  1  -0.952305  0  -0.558162  -0.804734  0  1.935576  0
+O  O267  1  0.52513915  0.59251047  0.94072619  1  -0.952341  0  -0.558125  -0.804688  0  1.93566  0
+O  O268  1  0.40791016  0.22151404  0.32885047  1  -1.468369  0  -0.475996  -1.078095  0  2.332004  0
+O  O269  1  0.59208692  0.77848806  0.67115137  1  -1.468382  0  -0.47599  -1.078173  0  2.332072  0
+O  O270  1  0.51676199  0.48707646  0.15646948  1  -0.836607  0  -0.494339  -0.660481  0  1.694112  0
+O  O271  1  0.48323508  0.51292563  0.84353006  1  -0.836596  0  -0.494331  -0.660439  0  1.694113  0
+O  O272  1  0.25691314  0.10700016  0.20788743  1  -0.955892  0  -0.563047  -0.813275  0  1.939637  0
+O  O273  1  0.74308472  0.89299598  0.79211476  1  -0.956014  0  -0.563072  -0.813297  0  1.939749  0
+O  O274  1  0.34943160  0.26332986  0.48655464  1  -0.942613  0  -0.558468  -0.80492  0  1.931188  0
+O  O275  1  0.65057023  0.73667090  0.51344373  1  -0.942672  0  -0.558496  -0.804957  0  1.931165  0
+O  O276  1  0.34499380  0.45680959  0.22741299  1  -0.970552  0  -0.570249  -0.8503  0  2.08987  0
+O  O277  1  0.65500542  0.54319514  0.77258277  1  -0.970539  0  -0.570259  -0.850327  0  2.089925  0
+O  O278  1  0.37354568  0.16237334  0.22027534  1  -1.466151  0  -0.475678  -1.079508  0  2.33413  0
+O  O279  1  0.62645247  0.83762942  0.77972706  1  -1.466094  0  -0.47575  -1.07955  0  2.334126  0
+O  O280  1  0.45002426  0.37377078  0.44657461  1  -0.821822  0  -0.485149  -0.63636  0  1.65304  0
+O  O281  1  0.54997757  0.62622999  0.55342434  1  -0.821856  0  -0.48519  -0.636403  0  1.653038  0
+O  O282  1  0.48975951  0.35294407  0.27653933  1  -0.958174  0  -0.5684  -0.830939  0  2.03222  0
+O  O283  1  0.51024187  0.64705471  0.72345735  1  -0.958164  0  -0.568374  -0.830947  0  2.031961  0
+O  O284  1  0.26241764  0.32964467  0.27422457  1  -1.467896  0  -0.473414  -1.077569  0  2.327492  0
+O  O285  1  0.73758449  0.67035543  0.72577324  1  -1.467952  0  -0.473409  -1.077536  0  2.327394  0
+O  O286  1  0.61766991  0.15497018  0.21627595  1  -0.956084  0  -0.568013  -0.82907  0  2.026248  0
+O  O287  1  0.38233086  0.84502993  0.78372358  1  -0.956101  0  -0.568024  -0.8291  0  2.026262  0
+O  O288  1  0.54379751  0.20564605  0.37626871  1  -0.946409  0  -0.561131  -0.80404  0  1.916112  0
+O  O289  1  0.45620520  0.79435140  0.62372941  1  -0.946396  0  -0.561176  -0.80409  0  1.91614  0
+O  O290  1  0.58684381  0.09999600  0.10766135  1  -0.972349  0  -0.56689  -0.850326  0  2.071146  0
+O  O291  1  0.41314949  0.90000545  0.89234455  1  -0.972393  0  -0.566944  -0.850312  0  2.071273  0
+O  O292  1  0.30917974  0.38835502  0.09556139  1  -0.963933  0  -0.56334  -0.837185  0  2.051161  0
+O  O293  1  0.69081833  0.61164641  0.90443844  1  -0.963934  0  -0.563321  -0.837212  0  2.051188  0
+O  O294  1  0.66447206  0.02325210  0.33811631  1  -0.830545  0  -0.492526  -0.653838  0  1.70138  0
+O  O295  1  0.33552428  0.97674868  0.66188497  1  -0.830599  0  -0.492441  -0.653723  0  1.701393  0
+O  O296  1  0.30318734  0.39977642  0.38444459  1  -0.967028  0  -0.565553  -0.841352  0  2.073206  0
+O  O297  1  0.69681092  0.60022169  0.61555298  1  -0.967069  0  -0.56559  -0.841294  0  2.073276  0
+O  O298  1  0.46040050  0.34844438  0.92554960  1  -0.817449  0  -0.496221  -0.643172  0  1.650827  0
+O  O299  1  0.53959622  0.65155705  0.07445254  1  -0.817451  0  -0.496169  -0.643118  0  1.650675  0
+O  O300  1  0.61806350  0.30312640  0.11691409  1  -0.942713  0  -0.561202  -0.798791  0  1.92339  0
+O  O301  1  0.38193659  0.69687371  0.88308746  1  -0.94271  0  -0.561185  -0.798728  0  1.92345  0
+O  O302  1  0.17602612  0.57069969  0.35929864  1  -0.81544  0  -0.489425  -0.634278  0  1.642608  0
+O  O303  1  0.82397150  0.42929975  0.64069834  1  -0.815503  0  -0.489429  -0.634285  0  1.642613  0
+O  O304  1  0.29081342  0.15524668  0.03536407  1  -0.797328  0  -0.479699  -0.625966  0  1.738887  0
+O  O305  1  0.70918358  0.84475409  0.96463520  1  -0.797298  0  -0.479734  -0.626024  0  1.738957  0
+O  O306  1  0.10525278  0.46123304  0.12466829  1  -0.806757  0  -0.47908  -0.627158  0  1.648901  0
+O  O307  1  0.89475216  0.53876110  0.87532497  1  -0.806617  0  -0.479135  -0.627239  0  1.649075  0
+O  O308  1  0.16773994  0.20479315  0.34437456  1  -0.975756  0  -0.572055  -0.847594  0  2.010584  0
+O  O309  1  0.83225726  0.79520431  0.65562302  1  -0.97584  0  -0.572036  -0.847531  0  2.010633  0
+O  O310  1  0.76065138  0.13645104  0.04770332  1  -0.881695  0  -0.503184  -0.693517  0  1.720609  0
+O  O311  1  0.23934808  0.86355039  0.95229823  1  -0.881511  0  -0.503168  -0.693457  0  1.720591  0
+O  O312  1  0.19972775  0.26734604  0.44775130  1  -0.959158  0  -0.56946  -0.848936  0  2.066615  0
+O  O313  1  0.80027206  0.73265605  0.55224650  1  -0.95919  0  -0.569463  -0.848942  0  2.06675  0
+O  O314  1  0.58898218  0.23961299  0.00769578  1  -0.94621  0  -0.559971  -0.812451  0  1.961369  0
+O  O315  1  0.41101445  0.76038711  0.99230264  1  -0.946194  0  -0.560001  -0.812498  0  1.96135  0
+O  O316  1  0.16442148  0.49328791  0.23851814  1  -0.941837  0  -0.560286  -0.807365  0  1.945454  0
+O  O317  1  0.83557960  0.50671153  0.76148026  1  -0.941864  0  -0.560261  -0.807323  0  1.945391  0
+O  O318  1  0.25635611  0.14824201  0.56912197  1  -0.820499  0  -0.495806  -0.644115  0  1.647771  0
+O  O319  1  0.74364671  0.85175809  0.43087554  1  -0.820284  0  -0.495851  -0.644139  0  1.647764  0
+O  O320  1  0.60959559  0.92526876  0.13371031  1  -0.82414  0  -0.495999  -0.64425  0  1.664346  0
+O  O321  1  0.39040413  0.07473069  0.86629097  1  -0.824149  0  -0.496034  -0.644286  0  1.664316  0
+O  O322  1  0.99992940  0.33147108  0.46088640  1  -0.819772  0  -0.487703  -0.640758  0  1.696623  0
+O  O323  1  0.00006626  0.66852970  0.53911747  1  -0.819678  0  -0.487666  -0.640662  0  1.696686  0

qmof_database/relaxed_structures/qmof-3d2b999.cif

@@ -0,0 +1,235 @@
+# generated using pymatgen
+data_Cu4H26C40N12O19
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.40856297
+_cell_length_b   12.22228975
+_cell_length_c   18.98121912
+_cell_angle_alpha   107.03967739
+_cell_angle_beta   93.88943930
+_cell_angle_gamma   94.89253682
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu4H26C40N12O19
+_chemical_formula_sum   'Cu8 H52 C80 N24 O38'
+_cell_volume   2289.36399059
+_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
+Cu  Cu0  1  0.10986695  0.47530460  0.22635742  1  1.073866  0.552183  0.69408  0.765781  0.711215  2.408087  0.549
+Cu  Cu1  1  0.89016182  0.52471570  0.77365031  1  1.074448  -0.552582  0.694292  0.766013  -0.710664  2.408075  -0.55
+Cu  Cu2  1  0.34065819  0.54817703  0.29011139  1  1.075536  -0.54774  0.696883  0.760096  -0.705537  2.437857  -0.545
+Cu  Cu3  1  0.65933037  0.45180434  0.70988759  1  1.075406  0.548036  0.697013  0.760542  0.706861  2.437252  0.545
+Cu  Cu4  1  0.58936530  0.20858755  0.39197189  1  1.10802  0.596256  0.71729  0.861892  0.768593  2.217617  0.596
+Cu  Cu5  1  0.41063386  0.79139468  0.60800550  1  1.108013  0.596542  0.717377  0.862265  0.768948  2.217615  0.596
+Cu  Cu6  1  0.88383044  0.82798383  0.03239070  1  1.093765  -0.584077  0.730296  0.856495  -0.761681  2.146649  -0.585
+Cu  Cu7  1  0.11618200  0.17201229  0.96761296  1  1.093625  -0.584112  0.730302  0.856687  -0.761726  2.146785  -0.585
+H  H8  1  0.02818655  0.27274832  0.58269604  1  0.102443  8.9e-05  0.111551  0.122078  2.6e-05  1.010573  0.0
+H  H9  1  0.97179856  0.72725283  0.41730706  1  0.102705  4.7e-05  0.111619  0.122163  -5e-06  1.010391  0.0
+H  H10  1  0.50764721  0.66335238  0.91647316  1  0.109035  -0.000668  0.110476  0.123567  -0.000566  1.016926  0.0
+H  H11  1  0.49235879  0.33664630  0.08353181  1  0.108924  -0.000628  0.110525  0.123646  -0.000536  1.016676  0.0
+H  H12  1  0.21611472  0.18240289  0.60817391  1  0.154529  -1.8e-05  0.142186  0.146749  -1.2e-05  0.976637  0.0
+H  H13  1  0.78385568  0.81758786  0.39182776  1  0.154045  2.2e-05  0.142237  0.146697  -0.0  0.976703  0.0
+H  H14  1  0.17175586  0.51873196  0.99436823  1  0.12508  -7.9e-05  0.122978  0.141797  -0.000109  0.981884  0.0
+H  H15  1  0.82824410  0.48126491  0.00561880  1  0.124754  -0.000562  0.123029  0.141905  -0.000501  0.981749  0.0
+H  H16  1  0.13496457  0.11780994  0.13561930  1  0.097329  0.000254  0.108035  0.109959  0.000235  1.042417  0.0
+H  H17  1  0.86503366  0.88219643  0.86438156  1  0.097323  -0.000324  0.108076  0.110032  -0.000302  1.042309  0.0
+H  H18  1  0.32549899  0.44776897  0.49239351  1  0.139694  -0.000122  0.1187  0.136792  -0.000107  1.003302  0.0
+H  H19  1  0.67448610  0.55223995  0.50761947  1  0.139847  0.000335  0.118681  0.136812  0.000364  1.003438  0.0
+H  H20  1  0.05790703  0.15004066  0.31878684  1  0.130848  7.1e-05  0.117114  0.132301  7e-06  1.003814  0.0
+H  H21  1  0.94211454  0.84995121  0.68121635  1  0.131074  7.1e-05  0.117132  0.132445  1.7e-05  1.00362  0.0
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+N  N140  1  0.38715496  0.42501839  0.62270181  1  -0.118596  -9.4e-05  -0.075152  -0.098691  -2.9e-05  3.132317  0.0
+N  N141  1  0.61284233  0.57497165  0.37730438  1  -0.118562  0.00155  -0.07507  -0.098533  0.000956  3.132465  0.001
+N  N142  1  0.09470533  0.56718861  0.80713534  1  -0.64725  0.001394  -0.223106  -0.156786  0.000712  3.511356  0.0
+N  N143  1  0.90528284  0.43281425  0.19286028  1  -0.647635  -0.001733  -0.223013  -0.156666  -0.000866  3.511056  0.0
+N  N144  1  0.28218928  0.34647887  0.59637720  1  -0.818093  0.000113  -0.104529  0.155116  5e-05  3.77658  0.0
+N  N145  1  0.71779396  0.65351454  0.40362754  1  -0.818716  0.000491  -0.104648  0.155126  0.000274  3.776911  0.0
+N  N146  1  0.79014066  0.96478333  0.07991971  1  -0.595009  -0.070035  -0.22831  -0.172842  -0.048926  3.625124  -0.062
+N  N147  1  0.20985725  0.03518775  0.92007294  1  -0.595554  -0.070095  -0.228323  -0.172998  -0.048962  3.625857  -0.062
+N  N148  1  0.26244669  0.57218210  0.87959539  1  -0.819163  8.2e-05  -0.106292  0.156135  8.8e-05  3.76281  0.0
+N  N149  1  0.73755808  0.42781480  0.12039181  1  -0.819606  -0.000433  -0.106245  0.156274  -0.000208  3.763245  0.0
+N  N150  1  0.68807061  0.08549521  0.32895469  1  -0.670629  0.063219  -0.230605  -0.181507  0.043913  3.639378  0.058
+N  N151  1  0.31194736  0.91451474  0.67106336  1  -0.670876  0.063259  -0.230486  -0.18172  0.043937  3.639489  0.058
+N  N152  1  0.84884902  0.99387126  0.29378268  1  -0.820025  0.002372  -0.104212  0.149357  0.001477  3.76753  0.002
+N  N153  1  0.15116799  0.00613869  0.70623692  1  -0.820032  0.002661  -0.104363  0.149386  0.001672  3.767304  0.002
+N  N154  1  0.13434683  0.58187584  0.87652717  1  -0.058563  -0.001189  -0.070977  -0.069641  -0.000907  3.118152  -0.001
+N  N155  1  0.86565340  0.41813139  0.12346760  1  -0.058156  -0.003185  -0.07082  -0.069436  -0.002162  3.118282  -0.002
+N  N156  1  0.81477460  0.09086112  0.34039631  1  -0.036045  -0.000904  -0.074645  -0.074014  -0.000453  3.116259  -0.001
+N  N157  1  0.18524660  0.90914367  0.65961667  1  -0.035364  -0.000838  -0.074563  -0.073903  -0.000404  3.115988  -0.001
+N  N158  1  0.45953964  0.38551760  0.66729339  1  -0.645871  -0.0013  -0.222113  -0.162317  -0.000611  3.520396  0.0
+N  N159  1  0.54046756  0.61445869  0.33270109  1  -0.645348  0.001962  -0.222136  -0.162471  0.001065  3.520461  0.0
+N  N160  1  0.66263672  0.95502978  0.07418032  1  -0.090429  -0.000152  -0.070995  -0.069577  -0.000175  3.122115  0.001
+N  N161  1  0.33735712  0.04494733  0.92582121  1  -0.090324  -0.00021  -0.070882  -0.069407  -0.000211  3.121935  0.0
+N  N162  1  0.62916766  0.05455622  0.11745457  1  -0.825552  -0.003102  -0.098025  0.153651  -0.001916  3.758878  -0.003
+N  N163  1  0.37083539  0.94542605  0.88253246  1  -0.825426  -0.003362  -0.098233  0.153492  -0.002096  3.758655  -0.003
+O  O164  1  0.17286864  0.32157070  0.19678911  1  -1.105605  0.079949  -0.311961  -0.514845  0.052356  2.366649  0.072
+O  O165  1  0.82713550  0.67843657  0.80321845  1  -1.105995  -0.0799  -0.311846  -0.514794  -0.052167  2.366821  -0.072
+O  O166  1  0.75210884  0.30022330  0.43562601  1  -1.101598  0.127477  -0.335652  -0.558637  0.081995  2.39693  0.113
+O  O167  1  0.24791135  0.69983907  0.56437246  1  -1.101859  0.127263  -0.335904  -0.558883  0.081884  2.397883  0.113
+O  O168  1  0.71831896  0.73650456  0.98969134  1  -1.089143  -0.134864  -0.32706  -0.527669  -0.086799  2.319533  -0.12
+O  O169  1  0.28166418  0.26344751  0.01029562  1  -1.089466  -0.135051  -0.32732  -0.528109  -0.086914  2.319868  -0.12
+O  O170  1  0.36646102  0.57595261  0.19521242  1  -1.107707  -0.080502  -0.316222  -0.528808  -0.052679  2.446493  -0.073
+O  O171  1  0.63352918  0.42408383  0.80478906  1  -1.107699  0.0803  -0.316442  -0.529212  0.052616  2.446724  0.073
+O  O172  1  0.07970283  0.63915783  0.25865203  1  -1.103327  0.086492  -0.313853  -0.515895  0.056472  2.370797  0.078
+O  O173  1  0.92031323  0.36084514  0.74133145  1  -1.103456  -0.086394  -0.314065  -0.516189  -0.056327  2.370775  -0.078
+O  O174  1  0.07954022  0.45948222  0.32515677  1  -1.107305  0.093191  -0.309722  -0.520084  0.060637  2.393002  0.084
+O  O175  1  0.92043516  0.54055850  0.67486499  1  -1.107196  -0.092792  -0.309827  -0.520181  -0.060378  2.393069  -0.084
+O  O176  1  0.28017637  0.70538773  0.31988920  1  -1.089943  -0.09257  -0.302219  -0.498917  -0.060151  2.36202  -0.084
+O  O177  1  0.71981849  0.29460497  0.68015323  1  -1.089544  0.093344  -0.302257  -0.499146  0.060774  2.361442  0.084
+O  O178  1  0.28723051  0.50884772  0.37807234  1  -1.101076  -0.083  -0.308355  -0.498944  -0.053989  2.353819  -0.075
+O  O179  1  0.71279299  0.49108733  0.62190814  1  -1.10124  0.08462  -0.308316  -0.499173  0.055242  2.353622  0.076
+O  O180  1  0.04790194  0.92483904  0.06957666  1  -1.123162  -0.086514  -0.339877  -0.58082  -0.056367  2.379521  -0.079
+O  O181  1  0.95209652  0.07516906  0.93043033  1  -1.122937  -0.086466  -0.339862  -0.581015  -0.0563  2.379649  -0.078
+O  O182  1  0.43075456  0.10815262  0.34641059  1  -1.12259  0.095771  -0.33281  -0.564354  0.062073  2.39186  0.086
+O  O183  1  0.56926014  0.89186404  0.65355170  1  -1.122513  0.095749  -0.33279  -0.564216  0.062022  2.391776  0.086
+O  O184  1  0.17272937  0.49731490  0.12980031  1  -1.119327  0.076736  -0.297592  -0.509247  0.050488  2.320886  0.07
+O  O185  1  0.82724431  0.50267152  0.87018328  1  -1.119751  -0.07832  -0.297678  -0.509665  -0.051393  2.320961  -0.071
+O  O186  1  0.72948496  0.72605078  0.10651662  1  -1.174499  -0.001424  -0.329272  -0.56984  -0.000643  2.165871  -0.002
+O  O187  1  0.27049492  0.27394611  0.89350761  1  -1.17507  -0.00144  -0.329316  -0.570069  -0.000678  2.166096  -0.002
+O  O188  1  0.28706449  0.23769873  0.34507086  1  -1.169914  0.00237  -0.298316  -0.514982  0.001178  2.219259  0.002
+O  O189  1  0.71291496  0.76231961  0.65493895  1  -1.169431  0.000944  -0.298394  -0.515088  0.000259  2.219084  0.001
+O  O190  1  0.38264691  0.38641659  0.24278843  1  -1.116702  -0.084509  -0.312043  -0.524549  -0.055194  2.368139  -0.077
+O  O191  1  0.61738488  0.61359760  0.75718561  1  -1.117176  0.08468  -0.311957  -0.524586  0.055377  2.367906  0.077
+O  O192  1  0.79908080  0.20513617  0.51950769  1  -1.1547  0.00419  -0.314474  -0.533821  0.002269  2.145525  0.004
+O  O193  1  0.20091563  0.79487884  0.48051264  1  -1.155417  0.005034  -0.314685  -0.534228  0.002764  2.145315  0.004
+O  O194  1  0.19293188  0.80926469  0.01061092  1  -1.168468  -3.7e-05  -0.307176  -0.531274  0.000364  2.201306  0.0
+O  O195  1  0.80709044  0.19074179  0.98938978  1  -1.168396  0.000573  -0.307144  -0.531216  0.000753  2.201286  0.001
+O  O196  1  0.54322282  0.21574394  0.50771265  1  -1.180237  0.026093  -0.591902  -0.745535  0.01728  1.993557  0.023
+O  O197  1  0.45676145  0.78423396  0.49228078  1  -1.179733  0.02622  -0.591847  -0.745355  0.017355  1.993785  0.023
+O  O198  1  0.96906460  0.68859895  0.99388992  1  -1.212797  -0.089928  -0.576033  -0.74422  -0.059302  2.240574  -0.08
+O  O199  1  0.03096608  0.31140500  0.00611165  1  -1.21312  -0.089469  -0.576105  -0.744267  -0.058972  2.240344  -0.079
+O  O200  1  0.50378790  0.35938331  0.40722029  1  -1.237996  0.047095  -0.586062  -0.759477  0.031079  2.224138  0.042
+O  O201  1  0.49618430  0.64063849  0.59280519  1  -1.239463  0.047478  -0.586196  -0.759729  0.031352  2.224136  0.042

qmof_database/relaxed_structures/qmof-40ed74e.cif

@@ -0,0 +1,108 @@
+# generated using pymatgen
+data_CdH15C12N4ClO5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.96845798
+_cell_length_b   9.61853979
+_cell_length_c   10.03510055
+_cell_angle_alpha   103.29763557
+_cell_angle_beta   113.46272487
+_cell_angle_gamma   89.36503353
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH15C12N4ClO5
+_chemical_formula_sum   'Cd2 H30 C24 N8 Cl2 O10'
+_cell_volume   769.65010886
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cd  Cd0  1  0.49897897  0.64018387  0.28502096  1  0  0.709318  0.8819  0  2.231383  0
+Cd  Cd1  1  0.50101567  0.35981417  0.71497467  1  0  0.709322  0.881915  0  2.231351  0
+H  H2  1  0.18457642  0.94216357  0.30618158  1  0  0.319255  0.390022  0  0.906741  0
+H  H3  1  0.81542245  0.05784619  0.69382208  1  0  0.319252  0.390026  0  0.906723  0
+H  H4  1  0.80786952  0.60488510  0.85256357  1  0  0.114745  0.110341  0  1.025247  0
+H  H5  1  0.19212940  0.39510959  0.14742974  1  0  0.114701  0.110237  0  1.025295  0
+H  H6  1  0.01066634  0.72881304  0.14664403  1  0  0.121397  0.123818  0  1.06911  0
+H  H7  1  0.98933352  0.27118808  0.85335203  1  0  0.121413  0.123863  0  1.069177  0
+H  H8  1  0.47478135  0.29563710  0.32567977  1  0  0.11471  0.121612  0  1.037237  0
+H  H9  1  0.52521969  0.70435429  0.67431748  1  0  0.114718  0.121624  0  1.037212  0
+H  H10  1  0.87260782  0.60147900  0.39585917  1  0  0.106598  0.083313  0  1.026738  0
+H  H11  1  0.12739163  0.39852752  0.60413896  1  0  0.106586  0.083339  0  1.02666  0
+H  H12  1  0.02226560  0.48763008  0.37100992  1  0  0.109688  0.08917  0  0.991702  0
+H  H13  1  0.97773138  0.51237543  0.62899016  1  0  0.109689  0.089169  0  0.991733  0
+H  H14  1  0.82896447  0.21378022  0.00285940  1  0  0.112818  0.092918  0  0.998586  0
+H  H15  1  0.17104098  0.78622611  0.99713967  1  0  0.112851  0.092941  0  0.998646  0
+H  H16  1  0.64719613  0.09932245  0.90186034  1  0  0.104073  0.092413  0  1.009209  0
+H  H17  1  0.35280275  0.90067116  0.09813571  1  0  0.104076  0.092399  0  1.009311  0
+H  H18  1  0.75675938  0.95179783  0.10484608  1  0  0.101003  0.137288  0  1.025919  0
+H  H19  1  0.24324487  0.04820747  0.89515635  1  0  0.100996  0.137294  0  1.025813  0
+H  H20  1  0.85156893  0.94111679  0.98205590  1  0  0.109534  0.135181  0  0.98122  0
+H  H21  1  0.14844451  0.05889146  0.01795721  1  0  0.109522  0.135132  0  0.981256  0
+H  H22  1  0.57285527  0.05997738  0.17377929  1  0  0.109386  0.125209  0  1.056707  0
+H  H23  1  0.42714369  0.94001839  0.82621128  1  0  0.109364  0.125161  0  1.056753  0
+H  H24  1  0.13732350  0.72706436  0.54737009  1  0  0.10883  0.139321  0  0.993768  0
+H  H25  1  0.86267674  0.27293998  0.45262482  1  0  0.108855  0.139335  0  0.993802  0
+H  H26  1  0.03469603  0.81428250  0.40497245  1  0  0.101282  0.125537  0  0.993141  0
+H  H27  1  0.96530315  0.18572294  0.59502236  1  0  0.101292  0.125488  0  0.993205  0
+H  H28  1  0.69878921  0.56970889  0.56906621  1  0  0.286598  0.382507  0  0.959654  0
+H  H29  1  0.30121114  0.43028683  0.43092979  1  0  0.286643  0.38255  0  0.959599  0
+H  H30  1  0.77632845  0.72750895  0.58902146  1  0  0.28663  0.380326  0  0.958764  0
+H  H31  1  0.22366779  0.27249012  0.41098091  1  0  0.286637  0.380287  0  0.95881  0
+C  C32  1  0.81549945  0.57799478  0.95388705  1  0  -0.009757  -0.02951  0  4.034254  0
+C  C33  1  0.18449954  0.42199991  0.04610827  1  0  -0.009711  -0.029397  0  4.03425  0
+C  C34  1  0.91855045  0.63935262  0.09978317  1  0  0.000964  -0.086099  0  3.926008  0
+C  C35  1  0.08144877  0.36064313  0.90021446  1  0  0.000903  -0.086242  0  3.926085  0
+C  C36  1  0.75678260  0.46340803  0.09270858  1  0  0.208172  0.162998  0  4.033965  0
+C  C37  1  0.24321215  0.53659001  0.90729009  1  0  0.208189  0.163091  0  4.033821  0
+C  C38  1  0.54235410  0.29150353  0.25601815  1  0  -0.003539  -0.016807  0  3.981641  0
+C  C39  1  0.45764754  0.70849215  0.74398027  1  0  -0.003629  -0.016953  0  3.981754  0
+C  C40  1  0.67756305  0.37058432  0.14559055  1  0  0.212238  0.173914  0  4.033865  0
+C  C41  1  0.32243125  0.62941912  0.85440918  1  0  0.21221  0.173948  0  4.033773  0
+C  C42  1  0.96567077  0.58677595  0.34992633  1  0  -0.053767  -0.03548  0  3.877031  0
+C  C43  1  0.03432422  0.41322424  0.65007090  1  0  -0.053728  -0.03548  0  3.876937  0
+C  C44  1  0.74508693  0.13983029  0.01404548  1  0  -0.055677  -0.045669  0  3.91129  0
+C  C45  1  0.25491664  0.86016856  0.98596127  1  0  -0.055721  -0.045665  0  3.911652  0
+C  C46  1  0.83224859  0.01626865  0.07274011  1  0  -0.161441  -0.338954  0  3.925125  0
+C  C47  1  0.16776122  0.98373001  0.92727364  1  0  -0.161366  -0.338842  0  3.925208  0
+C  C48  1  0.99392508  0.05813956  0.20652519  1  0  0.244243  0.656965  0  4.048777  0
+C  C49  1  0.00608658  0.94187089  0.79349680  1  0  0.244136  0.656931  0  4.048444  0
+C  C50  1  0.58716078  0.17315963  0.17842965  1  0  0.002954  -0.089207  0  3.882464  0
+C  C51  1  0.41283523  0.82683946  0.82156667  1  0  0.003018  -0.089044  0  3.88229  0
+C  C52  1  0.24076351  0.70465909  0.38780295  1  0  0.204293  0.619447  0  4.151256  0
+C  C53  1  0.75924536  0.29534283  0.61220623  1  0  0.204276  0.619314  0  4.151406  0
+C  C54  1  0.09207752  0.71571192  0.42576392  1  0  -0.163204  -0.326355  0  3.913673  0
+C  C55  1  0.90791837  0.28428717  0.57422937  1  0  -0.163271  -0.326295  0  3.913763  0
+N  N56  1  0.71601876  0.46797080  0.94975888  1  0  -0.346759  -0.338919  0  3.490239  0
+N  N57  1  0.28398156  0.53202384  0.05023986  1  0  -0.346767  -0.338936  0  3.49025  0
+N  N58  1  0.88210678  0.56591240  0.18661278  1  0  -0.233122  0.019849  0  3.7268  0
+N  N59  1  0.11788662  0.43408460  0.81338520  1  0  -0.233122  0.019846  0  3.726585  0
+N  N60  1  0.59940628  0.41384380  0.23547600  1  0  -0.351386  -0.342117  0  3.472618  0
+N  N61  1  0.40058893  0.58615746  0.76452354  1  0  -0.351341  -0.342131  0  3.47266  0
+N  N62  1  0.67325233  0.22451483  0.11014759  1  0  -0.235785  0.016761  0  3.752772  0
+N  N63  1  0.32674552  0.77548742  0.88985504  1  0  -0.235734  0.01674  0  3.752778  0
+Cl  Cl64  1  0.65613465  0.83333154  0.25905161  1  0  -0.341561  -0.537314  0  1.09535  0
+Cl  Cl65  1  0.34385999  0.16666650  0.74094403  1  0  -0.341574  -0.537337  0  1.095376  0
+O  O66  1  0.03249288  0.17664830  0.29650630  1  0  -0.279597  -0.499886  0  2.171535  0
+O  O67  1  0.96749956  0.82335519  0.70350778  1  0  -0.279542  -0.499941  0  2.171026  0
+O  O68  1  0.08693513  0.94895034  0.21187830  1  0  -0.324021  -0.498533  0  2.393559  0
+O  O69  1  0.91307177  0.05105595  0.78812722  1  0  -0.324042  -0.49855  0  2.393509  0
+O  O70  1  0.67464573  0.66254278  0.54006180  1  0  -0.591004  -0.764351  0  2.111274  0
+O  O71  1  0.32535356  0.33745406  0.45993410  1  0  -0.591059  -0.764381  0  2.111314  0
+O  O72  1  0.30277918  0.81410072  0.37139138  1  0  -0.317803  -0.559574  0  2.172561  0
+O  O73  1  0.69721928  0.18589937  0.62860298  1  0  -0.317777  -0.559521  0  2.172616  0
+O  O74  1  0.30101319  0.58323649  0.37377892  1  0  -0.320284  -0.552005  0  2.258923  0
+O  O75  1  0.69898085  0.41675726  0.62621556  1  0  -0.320287  -0.551942  0  2.259023  0

qmof_database/relaxed_structures/qmof-42dbbc2.cif

@@ -0,0 +1,102 @@
+# generated using pymatgen
+data_H36Ru2C24ClO8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.37595376
+_cell_length_b   9.52355780
+_cell_length_c   9.93855302
+_cell_angle_alpha   92.20622170
+_cell_angle_beta   97.06972962
+_cell_angle_gamma   99.27279997
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   H36Ru2C24ClO8
+_chemical_formula_sum   'H36 Ru2 C24 Cl1 O8'
+_cell_volume   682.56170550
+_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
+H  H0  1  0.62939392  0.57980799  0.06989353  1  0.104629  0.09798  5.8e-05  1.020908  0.0
+H  H1  1  0.37060747  0.42019964  0.93012068  1  0.104669  0.098003  5.8e-05  1.021068  0.0
+H  H2  1  0.60253321  0.31074031  0.05723186  1  0.095634  0.101101  -0.000244  0.991839  0.0
+H  H3  1  0.39745655  0.68926419  0.94278013  1  0.095627  0.101115  -0.000244  0.991959  0.0
+H  H4  1  0.78845333  0.32098393  0.18718714  1  0.091434  0.091256  0.000112  1.019785  0.0
+H  H5  1  0.21154934  0.67901730  0.81282698  1  0.09145  0.09127  0.000112  1.01974  0.0
+H  H6  1  0.47663537  0.25383811  0.26701317  1  0.086972  0.122972  4.1e-05  1.046898  0.0
+H  H7  1  0.52337414  0.74616307  0.73299958  1  0.08695  0.122929  4.1e-05  1.046773  0.0
+H  H8  1  0.41540407  0.41881347  0.21946755  1  0.083895  0.115199  2.9e-05  1.019756  0.0
+H  H9  1  0.58459469  0.58118890  0.78055730  1  0.083865  0.115187  2.9e-05  1.019694  0.0
+H  H10  1  0.59818123  0.41626263  0.35318978  1  0.079502  0.103592  -5e-06  1.014614  0.0
+H  H11  1  0.40182393  0.58373751  0.64682454  1  0.079504  0.103623  -5e-06  1.014763  0.0
+H  H12  1  0.20524518  0.60244259  0.19231572  1  0.094047  0.131466  3.5e-05  1.037374  0.0
+H  H13  1  0.79475880  0.39754575  0.80767900  1  0.0941  0.131534  3.6e-05  1.03731  0.0
+H  H14  1  0.08089886  0.42695851  0.15438201  1  0.090248  0.124318  2.3e-05  1.027642  0.0
+H  H15  1  0.91908859  0.57303525  0.84561231  1  0.09027  0.124348  2.3e-05  1.027591  0.0
+H  H16  1  0.06635629  0.51870724  0.30967260  1  0.088757  0.120655  0.000135  1.008202  0.0
+H  H17  1  0.93365161  0.48128642  0.69032568  1  0.088766  0.120678  0.000135  1.008202  0.0
+H  H18  1  0.35969888  0.10891924  0.42111233  1  0.104629  0.095618  2e-06  1.031017  0.0
+H  H19  1  0.64029390  0.89107981  0.57887663  1  0.104626  0.095608  2e-06  1.031118  0.0
+H  H20  1  0.20321859  0.15506843  0.67771065  1  0.095655  0.097089  -0.000338  0.994059  0.0
+H  H21  1  0.79679380  0.84492094  0.32228690  1  0.095608  0.097064  -0.000337  0.994148  0.0
+H  H22  1  0.30527052  0.31921282  0.62778328  1  0.094118  0.08668  -0.000564  0.987341  0.0
+H  H23  1  0.69472172  0.68078413  0.37221462  1  0.094108  0.086641  -0.000563  0.987477  0.0
+H  H24  1  0.53255223  0.21476717  0.78503382  1  0.084684  0.121308  7.6e-05  1.031995  0.0
+H  H25  1  0.46746841  0.78524025  0.21495605  1  0.084658  0.121262  7.6e-05  1.032181  0.0
+H  H26  1  0.60918374  0.22469483  0.62190620  1  0.081408  0.109296  4.2e-05  1.018519  0.0
+H  H27  1  0.39081724  0.77531585  0.37806883  1  0.081491  0.109417  4.2e-05  1.0184  0.0
+H  H28  1  0.50270989  0.05983863  0.67780395  1  0.084398  0.119717  7.5e-05  1.017629  0.0
+H  H29  1  0.49730913  0.94016130  0.32217546  1  0.084352  0.119653  7.4e-05  1.017649  0.0
+H  H30  1  0.81125806  0.20176726  0.38684194  1  0.097031  0.140561  6.4e-05  1.014484  0.0
+H  H31  1  0.18873539  0.79823502  0.61315624  1  0.097056  0.140593  6.4e-05  1.01456  0.0
+H  H32  1  0.97937780  0.32885457  0.49074753  1  0.089054  0.116782  0.000141  1.012885  0.0
+H  H33  1  0.02062958  0.67114867  0.50924396  1  0.089047  0.116783  0.00014  1.012867  0.0
+H  H34  1  0.90527406  0.15953315  0.55073762  1  0.091738  0.124941  8e-05  1.016925  0.0
+H  H35  1  0.09473395  0.84048504  0.44925743  1  0.091702  0.124906  8e-05  1.016781  0.0
+Ru  Ru36  1  0.15646329  0.99517816  0.00365132  1  0.736658  0.838517  1.402793  3.899501  1.298
+Ru  Ru37  1  0.84354626  0.00482299  0.99635339  1  0.736635  0.838449  1.402643  3.899203  1.298
+C  C38  1  0.94501298  0.73895424  0.08811416  1  0.212655  0.515907  -0.012486  4.134932  -0.007
+C  C39  1  0.05497945  0.26104382  0.91189386  1  0.212655  0.51593  -0.012486  4.134944  -0.007
+C  C40  1  0.91183601  0.59326167  0.13609000  1  -0.028219  -0.01292  0.001132  3.955411  0.002
+C  C41  1  0.08815624  0.40673528  0.86390689  1  -0.028213  -0.012895  0.001132  3.955394  0.002
+C  C42  1  0.73574474  0.52227977  0.11616856  1  -0.064977  -0.055373  -0.009438  3.840956  -0.005
+C  C43  1  0.26424945  0.47771402  0.88383949  1  -0.065028  -0.055402  -0.009437  3.841128  -0.005
+C  C44  1  0.67176010  0.37357685  0.15036380  1  -0.16893  -0.119191  0.00018  3.996884  0.001
+C  C45  1  0.32822816  0.62642128  0.84965690  1  -0.168943  -0.119259  0.00018  3.996613  0.001
+C  C46  1  0.53286941  0.36546173  0.25393379  1  -0.245059  -0.350202  -0.000376  3.924258  0.0
+C  C47  1  0.46712779  0.63453953  0.74608183  1  -0.245039  -0.350163  -0.000376  3.92392  0.0
+C  C48  1  0.07502918  0.53207489  0.20099048  1  -0.241585  -0.388652  -0.000101  3.974879  0.0
+C  C49  1  0.92496693  0.46792096  0.79900474  1  -0.241642  -0.38874  -0.000101  3.974917  0.0
+C  C50  1  0.05963094  0.10344759  0.25618453  1  0.212725  0.514947  -0.012542  4.141466  -0.007
+C  C51  1  0.94035917  0.89654621  0.74382111  1  0.212837  0.515183  -0.012537  4.141304  -0.007
+C  C52  1  0.09104955  0.15812815  0.39936148  1  -0.031319  -0.021276  0.001336  3.971767  0.002
+C  C53  1  0.90893941  0.84187843  0.60063642  1  -0.031356  -0.021438  0.001334  3.972008  0.002
+C  C54  1  0.25711061  0.15354199  0.47223178  1  -0.063209  -0.055796  -0.010456  3.827767  -0.006
+C  C55  1  0.74287478  0.84645502  0.52777050  1  -0.06311  -0.055585  -0.01045  3.827625  -0.006
+C  C56  1  0.31014621  0.20396062  0.61762787  1  -0.161585  -0.098526  -1e-06  3.992536  0.0
+C  C57  1  0.68985247  0.79603410  0.38235447  1  -0.161621  -0.098567  -0.0  3.992592  0.0
+C  C58  1  0.49929256  0.17471109  0.67851961  1  -0.248972  -0.359872  0.000326  3.941966  0.0
+C  C59  1  0.50071970  0.82529528  0.32146239  1  -0.249015  -0.359917  0.000325  3.942104  0.0
+C  C60  1  0.93786899  0.21480936  0.45938209  1  -0.238756  -0.385129  -3e-06  3.96933  0.0
+C  C61  1  0.06213515  0.78519825  0.54062936  1  -0.238739  -0.385137  -3e-06  3.969409  0.0
+Cl  Cl62  1  0.50000297  0.99999646  0.99999843  1  -0.245244  -0.414396  0.06504  1.356156  0.056
+O  O63  1  0.11157710  0.79550469  0.07234688  1  -0.291519  -0.4478  0.026046  2.447234  0.028
+O  O64  1  0.88842019  0.20449651  0.92765365  1  -0.291521  -0.447783  0.026046  2.447347  0.028
+O  O65  1  0.19398021  0.19544511  0.93850697  1  -0.299755  -0.467274  0.02759  2.49565  0.031
+O  O66  1  0.80601010  0.80454331  0.06148946  1  -0.299781  -0.467252  0.027585  2.495515  0.031
+O  O67  1  0.19764485  0.07329728  0.19914379  1  -0.297765  -0.465296  0.028522  2.503944  0.031
+O  O68  1  0.80234570  0.92670391  0.80084302  1  -0.297822  -0.465387  0.028502  2.5038  0.031
+O  O69  1  0.10627733  0.91345135  0.80791685  1  -0.295565  -0.455463  0.025273  2.465978  0.027
+O  O70  1  0.89371680  0.08655416  0.19208855  1  -0.29556  -0.455386  0.02528  2.465999  0.027

qmof_database/relaxed_structures/qmof-49cb885.cif

@@ -0,0 +1,127 @@
+# generated using pymatgen
+data_RbH4C3(N3O)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.64619602
+_cell_length_b   7.53527921
+_cell_length_c   18.14829609
+_cell_angle_alpha   79.47879827
+_cell_angle_beta   85.34197382
+_cell_angle_gamma   71.12432172
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   RbH4C3(N3O)3
+_chemical_formula_sum   'Rb4 H16 C12 N36 O12'
+_cell_volume   972.49500106
+_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
+Rb  Rb0  1  0.70818390  0.15944790  0.99649201  1  0  0.87745  0  0.567229  0  0  0.786471  0  0.83029  0  0  0.80415  0  0.803767  0  0  0.858666  0.773583  0  0.849033  0
+Rb  Rb1  1  0.29181199  0.84055352  0.00350827  1  0  0.877454  0  0.567216  0  0  0.786471  0  0.83028  0  0  0.804151  0  0.803758  0  0  0.85867  0.773585  0  0.849022  0
+Rb  Rb2  1  0.36309757  0.33428265  0.57029671  1  0  0.909129  0  0.47254  0  0  0.843351  0  0.686761  0  0  0.859114  0  0.661627  0  0  0.770586  0.831836  0  0.704566  0
+Rb  Rb3  1  0.63690574  0.66572022  0.42970431  1  0  0.909128  0  0.472547  0  0  0.843328  0  0.686806  0  0  0.859106  0  0.661644  0  0  0.770584  0.831809  0  0.70461  0
+H  H4  1  0.42679725  0.76430053  0.71527728  1  0  0.124539  0  0.946404  0  0  0.128945  0  1.018117  0  0  0.131278  0  1.015478  0  0  0.126218  0.127348  0  1.019996  0
+H  H5  1  0.57319996  0.23570087  0.28472185  1  0  0.124573  0  0.946351  0  0  0.128962  0  1.018112  0  0  0.131302  0  1.015465  0  0  0.126228  0.127364  0  1.019991  0
+H  H6  1  0.28884006  0.76974939  0.80018700  1  0  0.130287  0  0.920942  0  0  0.133366  0  0.995038  0  0  0.136137  0  0.992423  0  0  0.132933  0.131267  0  0.997086  0
+H  H7  1  0.71115846  0.23025201  0.19981209  1  0  0.130287  0  0.920928  0  0  0.133375  0  0.995038  0  0  0.136137  0  0.992435  0  0  0.132947  0.131275  0  0.997088  0
+H  H8  1  0.90600652  0.80400504  0.86488143  1  0  0.146516  0  0.912367  0  0  0.157436  0  0.973556  0  0  0.158848  0  0.972496  0  0  0.139778  0.156345  0  0.974445  0
+H  H9  1  0.09398849  0.19599921  0.13511811  1  0  0.146497  0  0.912418  0  0  0.157399  0  0.973638  0  0  0.15881  0  0.972577  0  0  0.139783  0.156308  0  0.974526  0
+H  H10  1  0.78279671  0.63529367  0.88222908  1  0  0.130013  0  0.906637  0  0  0.137372  0  0.973403  0  0  0.138928  0  0.971727  0  0  0.14013  0.136217  0  0.974718  0
+H  H11  1  0.21720050  0.36470774  0.11777060  1  0  0.129965  0  0.906592  0  0  0.137331  0  0.973357  0  0  0.138886  0  0.971681  0  0  0.140122  0.136177  0  0.974671  0
+H  H12  1  0.98663477  0.07661221  0.83066009  1  0  0.380051  0  0.945388  0  0  0.339495  0  1.027807  0  0  0.350707  0  1.0115  0  0  0.267085  0.331649  0  1.039186  0
+H  H13  1  0.01336243  0.92338921  0.16934014  1  0  0.380003  0  0.945438  0  0  0.33945  0  1.027855  0  0  0.350661  0  1.011549  0  0  0.267053  0.331603  0  1.039233  0
+H  H14  1  0.02547391  0.16755152  0.89768863  1  0  0.360047  0  0.978592  0  0  0.323654  0  1.053456  0  0  0.334376  0  1.038051  0  0  0.263618  0.316167  0  1.064171  0
+H  H15  1  0.97452110  0.83245273  0.10231092  1  0  0.360055  0  0.978584  0  0  0.323663  0  1.053447  0  0  0.334385  0  1.038042  0  0  0.263637  0.316176  0  1.064161  0
+H  H16  1  0.75198625  0.17664083  0.44864981  1  0  0.397345  0  0.912057  0  0  0.359967  0  0.987575  0  0  0.371108  0  0.971165  0  0  0.277506  0.352126  0  0.999087  0
+H  H17  1  0.24801576  0.82336202  0.55135015  1  0  0.397359  0  0.912026  0  0  0.359982  0  0.987541  0  0  0.371123  0  0.97113  0  0  0.2775  0.352141  0  0.999052  0
+H  H18  1  0.81771502  0.19284751  0.52642384  1  0  0.38908  0  0.92627  0  0  0.348521  0  1.006901  0  0  0.359468  0  0.990863  0  0  0.277382  0.340787  0  1.018197  0
+H  H19  1  0.18228655  0.80715249  0.47357636  1  0  0.389054  0  0.926315  0  0  0.348487  0  1.006961  0  0  0.359434  0  0.990922  0  0  0.277377  0.340752  0  1.018257  0
+C  C20  1  0.32148324  0.85613134  0.74849612  1  0  -0.13403  0  3.589213  0  0  -0.18819  0  3.830706  0  0  -0.185853  0  3.837308  0  0  -0.029478  -0.189681  0  3.826419  0
+C  C21  1  0.67851484  0.14386723  0.25150431  1  0  -0.134048  0  3.589182  0  0  -0.188242  0  3.830725  0  0  -0.18591  0  3.837329  0  0  -0.029485  -0.189732  0  3.826438  0
+C  C22  1  0.15503655  0.96434327  0.70283071  1  0  0.269956  0  3.803591  0  0  0.252457  0  4.079612  0  0  0.259588  0  4.099444  0  0  0.196552  0.24783  0  4.065999  0
+C  C23  1  0.84495977  0.03566098  0.29716879  1  0  0.269932  0  3.803607  0  0  0.252456  0  4.079626  0  0  0.259596  0  4.099445  0  0  0.1965  0.247828  0  4.066013  0
+C  C24  1  0.91455067  0.65716393  0.86196374  1  0  -0.12451  0  3.596342  0  0  -0.195182  0  3.835239  0  0  -0.192417  0  3.842464  0  0  -0.022881  -0.197016  0  3.830626  0
+C  C25  1  0.08544348  0.34283888  0.13803429  1  0  -0.124398  0  3.596241  0  0  -0.19506  0  3.835166  0  0  -0.19229  0  3.842383  0  0  -0.022882  -0.196895  0  3.830553  0
+C  C26  1  0.88798342  0.66102191  0.67157167  1  0  0.288182  0  3.734708  0  0  0.237695  0  4.038541  0  0  0.247853  0  4.056218  0  0  0.326352  0.234391  0  4.028812  0
+C  C27  1  0.11201947  0.33897382  0.32842827  1  0  0.288164  0  3.734627  0  0  0.237644  0  4.038486  0  0  0.24777  0  4.056143  0  0  0.326346  0.234339  0  4.028758  0
+C  C28  1  0.07259452  0.52020365  0.90546084  1  0  0.291092  0  3.813069  0  0  0.270798  0  4.097318  0  0  0.278926  0  4.114575  0  0  0.204136  0.265412  0  4.085597  0
+C  C29  1  0.92740398  0.47980205  0.09453958  1  0  0.291192  0  3.812882  0  0  0.27086  0  4.097186  0  0  0.278992  0  4.114437  0  0  0.204184  0.265474  0  4.085467  0
+C  C30  1  0.51568507  0.19398020  0.77867699  1  0  0.279946  0  3.745313  0  0  0.238164  0  4.050992  0  0  0.243374  0  4.064698  0  0  0.330726  0.234303  0  4.042244  0
+C  C31  1  0.48431737  0.80601697  0.22132395  1  0  0.279931  0  3.745119  0  0  0.238161  0  4.050811  0  0  0.24337  0  4.064505  0  0  0.330704  0.234344  0  4.042011  0
+N  N32  1  0.08180420  0.34098400  0.93544046  1  0  -0.332399  0  3.060476  0  0  -0.286667  0  3.322711  0  0  -0.298755  0  3.337673  0  0  -0.243105  -0.278406  0  3.312524  0
+N  N33  1  0.91819256  0.65901883  0.06455858  1  0  -0.33242  0  3.060492  0  0  -0.286701  0  3.322777  0  0  -0.298784  0  3.337725  0  0  -0.24311  -0.27844  0  3.312589  0
+N  N34  1  0.93601363  0.63472738  0.78249890  1  0  0.209107  0  3.527752  0  0  0.29929  0  3.752383  0  0  0.295692  0  3.771923  0  0  0.019273  0.30141  0  3.739527  0
+N  N35  1  0.06398620  0.36527404  0.21750070  1  0  0.209088  0  3.527743  0  0  0.299271  0  3.752381  0  0  0.295673  0  3.771922  0  0  0.01929  0.30139  0  3.739526  0
+N  N36  1  0.40587513  0.98285967  0.77427775  1  0  0.270086  0  3.484531  0  0  0.313982  0  3.768629  0  0  0.311055  0  3.787424  0  0  0.021716  0.315699  0  3.756142  0
+N  N37  1  0.59412207  0.01714174  0.22572194  1  0  0.270146  0  3.484591  0  0  0.314058  0  3.76869  0  0  0.311138  0  3.787476  0  0  0.021715  0.315773  0  3.756208  0
+N  N38  1  0.14409600  0.97119219  0.62856246  1  0  -0.344546  0  3.008987  0  0  -0.307231  0  3.275208  0  0  -0.318961  0  3.289586  0  0  -0.227901  -0.299081  0  3.265269  0
+N  N39  1  0.85590207  0.02881066  0.37143764  1  0  -0.344532  0  3.008916  0  0  -0.307224  0  3.275139  0  0  -0.318956  0  3.289516  0  0  -0.227886  -0.299074  0  3.2652  0
+N  N40  1  0.42847702  0.13565442  0.73195292  1  0  -0.280675  0  2.894985  0  0  -0.281381  0  3.18671  0  0  -0.284235  0  3.196738  0  0  -0.22215  -0.279279  0  3.180276  0
+N  N41  1  0.57152762  0.86434416  0.26804674  1  0  -0.280786  0  2.895109  0  0  -0.281514  0  3.186849  0  0  -0.284368  0  3.196878  0  0  -0.222206  -0.279426  0  3.180402  0
+N  N42  1  0.54606213  0.08246121  0.84629711  1  0  -0.22686  0  2.955939  0  0  -0.217181  0  3.255114  0  0  -0.22246  0  3.265783  0  0  -0.186298  -0.213554  0  3.248201  0
+N  N43  1  0.45393595  0.91753736  0.15370332  1  0  -0.22681  0  2.955795  0  0  -0.217135  0  3.254958  0  0  -0.222413  0  3.26563  0  0  -0.186272  -0.213523  0  3.248035  0
+N  N44  1  0.80832554  0.73039810  0.73280441  1  0  -0.223426  0  2.844073  0  0  -0.242041  0  3.123879  0  0  -0.243947  0  3.134576  0  0  -0.162704  -0.240476  0  3.116007  0
+N  N45  1  0.19167210  0.26959762  0.26719570  1  0  -0.223381  0  2.843953  0  0  -0.241993  0  3.123786  0  0  -0.243897  0  3.134482  0  0  -0.162703  -0.240431  0  3.11592  0
+N  N46  1  0.99476387  0.06862685  0.73132608  1  0  -0.330208  0  3.051157  0  0  -0.289352  0  3.331485  0  0  -0.302036  0  3.346848  0  0  -0.225965  -0.2807  0  3.320998  0
+N  N47  1  0.00523420  0.93137599  0.26867402  1  0  -0.330218  0  3.051114  0  0  -0.289355  0  3.331401  0  0  -0.302039  0  3.346763  0  0  -0.22595  -0.280704  0  3.320916  0
+N  N48  1  0.88124687  0.14244031  0.67305000  1  0  -0.111483  0  2.996816  0  0  -0.11317  0  3.305031  0  0  -0.113987  0  3.31955  0  0  -0.115363  -0.112138  0  3.294855  0
+N  N49  1  0.11875164  0.85756110  0.32694964  1  0  -0.11147  0  2.996716  0  0  -0.113159  0  3.30494  0  0  -0.113978  0  3.319461  0  0  -0.115367  -0.11213  0  3.294766  0
+N  N50  1  0.79945406  0.71717317  0.60003369  1  0  0.446545  0  3.979866  0  0  0.511045  0  4.227303  0  0  0.512002  0  4.266  0  0  0.065796  0.496688  0  4.223837  0
+N  N51  1  0.20055060  0.28281259  0.39996641  1  0  0.446343  0  3.980062  0  0  0.510863  0  4.227522  0  0  0.511944  0  4.265994  0  0  0.065787  0.496505  0  4.224055  0
+N  N52  1  0.47471583  0.94697366  0.84315094  1  0  -0.078142  0  2.812641  0  0  -0.077151  0  3.109121  0  0  -0.074756  0  3.116936  0  0  -0.076153  -0.078659  0  3.10406  0
+N  N53  1  0.52528181  0.05302633  0.15684939  1  0  -0.078174  0  2.812602  0  0  -0.077189  0  3.109099  0  0  -0.074795  0  3.116911  0  0  -0.076145  -0.078698  0  3.104043  0
+N  N54  1  0.05583779  0.52977565  0.68289964  1  0  -0.247135  0  2.962381  0  0  -0.241698  0  3.273496  0  0  -0.246598  0  3.282781  0  0  -0.213354  -0.238086  0  3.266529  0
+N  N55  1  0.94416508  0.47022438  0.31710216  1  0  -0.247049  0  2.962188  0  0  -0.241588  0  3.273288  0  0  -0.246494  0  3.282586  0  0  -0.213347  -0.237976  0  3.266321  0
+N  N56  1  0.96991942  0.08382538  0.61180431  1  0  -0.12223  0  3.055456  0  0  -0.092185  0  3.34407  0  0  -0.09585  0  3.356788  0  0  -0.099016  -0.089366  0  3.335191  0
+N  N57  1  0.03007910  0.91617604  0.38819533  1  0  -0.122215  0  3.055365  0  0  -0.092165  0  3.343982  0  0  -0.095831  0  3.356703  0  0  -0.098998  -0.089346  0  3.335103  0
+N  N58  1  0.32754388  0.40041005  0.96202679  1  0  -0.171722  0  3.102357  0  0  -0.152415  0  3.413125  0  0  -0.155027  0  3.426228  0  0  -0.215693  -0.150189  0  3.403829  0
+N  N59  1  0.67245288  0.59959278  0.03797280  1  0  -0.171738  0  3.102415  0  0  -0.152433  0  3.413177  0  0  -0.155045  0  3.426281  0  0  -0.215701  -0.150206  0  3.403882  0
+N  N60  1  0.08628576  0.51331574  0.75448551  1  0  -0.046479  0  2.813289  0  0  -0.061282  0  3.092322  0  0  -0.058855  0  3.103395  0  0  -0.051395  -0.062823  0  3.085128  0
+N  N61  1  0.91371755  0.48668713  0.24551551  1  0  -0.046527  0  2.813247  0  0  -0.061338  0  3.092285  0  0  -0.058917  0  3.103368  0  0  -0.051392  -0.062879  0  3.085092  0
+N  N62  1  0.24381286  0.26860741  0.97088619  1  0  -0.158414  0  3.057158  0  0  -0.139697  0  3.354199  0  0  -0.142726  0  3.369246  0  0  -0.187579  -0.137296  0  3.343733  0
+N  N63  1  0.75618391  0.73139542  0.02911340  1  0  -0.158435  0  3.057213  0  0  -0.139714  0  3.354253  0  0  -0.142744  0  3.369302  0  0  -0.187624  -0.137312  0  3.343786  0
+N  N64  1  0.22295892  0.56080874  0.92051424  1  0  -0.352192  0  3.022882  0  0  -0.328113  0  3.318789  0  0  -0.338403  0  3.33217  0  0  -0.304736  -0.320974  0  3.309526  0
+N  N65  1  0.77703785  0.43919409  0.07948480  1  0  -0.352256  0  3.022774  0  0  -0.328159  0  3.318689  0  0  -0.338451  0  3.332066  0  0  -0.304745  -0.32102  0  3.309428  0
+N  N66  1  0.56576201  0.36582549  0.75849632  1  0  0.486163  0  3.925905  0  0  0.508915  0  4.237633  0  0  0.530674  0  4.241789  0  0  0.072034  0.494247  0  4.235098  0
+N  N67  1  0.43424042  0.63417172  0.24150792  1  0  0.486173  0  3.925741  0  0  0.508876  0  4.237505  0  0  0.530638  0  4.241665  0  0  0.071972  0.494195  0  4.234968  0
+O  O68  1  0.00742412  0.05094166  0.88549383  1  0  -0.891576  0  1.868446  0  0  -0.838517  0  2.064749  0  0  -0.857377  0  2.033219  0  0  -0.713564  -0.824679  0  2.086546  0
+O  O69  1  0.99257395  0.94906118  0.11450627  1  0  -0.891526  0  1.868466  0  0  -0.838464  0  2.064763  0  0  -0.857325  0  2.033231  0  0  -0.713546  -0.824624  0  2.08656  0
+O  O70  1  0.52099784  0.46093390  0.69557966  1  0  -0.352182  0  1.788512  0  0  -0.346243  0  2.018118  0  0  -0.359314  0  2.013861  0  0  -0.135821  -0.337558  0  2.021165  0
+O  O71  1  0.47901159  0.53906616  0.30442247  1  0  -0.352058  0  1.788554  0  0  -0.346079  0  2.018138  0  0  -0.359156  0  2.013888  0  0  -0.135679  -0.337385  0  2.021163  0
+O  O72  1  0.64801185  0.40647011  0.80557751  1  0  -0.306779  0  1.738997  0  0  -0.290829  0  1.945547  0  0  -0.301772  0  1.941757  0  0  -0.094304  -0.28375  0  1.948457  0
+O  O73  1  0.35198359  0.59352424  0.19442774  1  0  -0.306907  0  1.738836  0  0  -0.290917  0  1.945393  0  0  -0.301864  0  1.941601  0  0  -0.094365  -0.283838  0  1.948307  0
+O  O74  1  0.71865059  0.25468344  0.48924395  1  0  -0.907348  0  1.812971  0  0  -0.852738  0  1.989384  0  0  -0.871754  0  1.957287  0  0  -0.715086  -0.838597  0  2.011647  0
+O  O75  1  0.28135186  0.74531799  0.51075611  1  0  -0.907344  0  1.812968  0  0  -0.852732  0  1.989397  0  0  -0.871748  0  1.957301  0  0  -0.715081  -0.838592  0  2.011659  0
+O  O76  1  0.64272529  0.83518064  0.59583832  1  0  -0.315394  0  1.748109  0  0  -0.31932  0  1.938381  0  0  -0.322933  0  1.943359  0  0  -0.100912  -0.312474  0  1.942455  0
+O  O77  1  0.35728508  0.16479513  0.40415851  1  0  -0.315395  0  1.74813  0  0  -0.319286  0  1.938333  0  0  -0.32295  0  1.94325  0  0  -0.10091  -0.31244  0  1.942406  0
+O  O78  1  0.88822420  0.63915252  0.54800747  1  0  -0.3278  0  1.789581  0  0  -0.330328  0  1.992575  0  0  -0.335254  0  1.99769  0  0  -0.147017  -0.322505  0  1.996428  0
+O  O79  1  0.11179489  0.36082474  0.45199280  1  0  -0.327661  0  1.789702  0  0  -0.330204  0  1.992692  0  0  -0.335173  0  1.997747  0  0  -0.147014  -0.322385  0  1.996545  0

qmof_database/relaxed_structures/qmof-4c97440.cif

@@ -0,0 +1,139 @@
+# generated using pymatgen
+data_CuH7C11IN2O
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.26608149
+_cell_length_b   13.87971151
+_cell_length_c   17.59136921
+_cell_angle_alpha   90.00025008
+_cell_angle_beta   90.00009150
+_cell_angle_gamma   97.58769673
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH7C11IN2O
+_chemical_formula_sum   'Cu4 H28 C44 I4 N8 O4'
+_cell_volume   1032.49929824
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.82508238  0.49141728  0.55936509  1  0  0.254906  0  2.130786  0  0  0.177139  0  2.592571  0  0  0.187051  0  2.542549  0  0  0.258696  0.17277  0  2.625368  0
+Cu  Cu1  1  0.67491676  0.00858073  0.05936563  1  0  0.254912  0  2.130801  0  0  0.177132  0  2.592573  0  0  0.187024  0  2.542553  0  0  0.25871  0.172768  0  2.625405  0
+Cu  Cu2  1  0.17492353  0.50858119  0.44063290  1  0  0.254879  0  2.130853  0  0  0.1771  0  2.59265  0  0  0.186995  0  2.542627  0  0  0.258713  0.172747  0  2.625472  0
+Cu  Cu3  1  0.32507605  0.99141994  0.94063349  1  0  0.254877  0  2.130819  0  0  0.177111  0  2.592613  0  0  0.187028  0  2.542595  0  0  0.258711  0.172751  0  2.625453  0
+H  H4  1  0.48581441  0.43284784  0.70024025  1  0  0.09531  0  0.971667  0  0  0.09945  0  1.04524  0  0  0.103459  0  1.041304  0  0  0.107395  0.09649  0  1.048209  0
+H  H5  1  0.01418888  0.06714931  0.20023922  1  0  0.095311  0  0.971678  0  0  0.099444  0  1.045271  0  0  0.103452  0  1.041336  0  0  0.10738  0.096484  0  1.048242  0
+H  H6  1  0.51420599  0.56714626  0.29975944  1  0  0.095294  0  0.971694  0  0  0.099415  0  1.045301  0  0  0.103424  0  1.041365  0  0  0.10737  0.096455  0  1.048272  0
+H  H7  1  0.98580222  0.93285281  0.79975990  1  0  0.095271  0  0.971546  0  0  0.099397  0  1.045158  0  0  0.103405  0  1.041222  0  0  0.107345  0.096438  0  1.048132  0
+H  H8  1  0.21799672  0.76560023  0.84674386  1  0  0.104396  0  0.968174  0  0  0.111422  0  1.037668  0  0  0.115221  0  1.035562  0  0  0.091962  0.108421  0  1.03962  0
+H  H9  1  0.28199905  0.73439890  0.34674238  1  0  0.104367  0  0.96828  0  0  0.111423  0  1.037736  0  0  0.115222  0  1.03563  0  0  0.091957  0.108415  0  1.039684  0
+H  H10  1  0.78200887  0.23439752  0.15325640  1  0  0.104416  0  0.968182  0  0  0.111456  0  1.037673  0  0  0.115256  0  1.035563  0  0  0.091976  0.108452  0  1.03962  0
+H  H11  1  0.71800047  0.26560104  0.65325674  1  0  0.104392  0  0.968257  0  0  0.111444  0  1.037725  0  0  0.115246  0  1.035612  0  0  0.091959  0.108437  0  1.039676  0
+H  H12  1  0.58319423  0.85506156  0.75279631  1  0  0.083231  0  0.975177  0  0  0.090856  0  1.044275  0  0  0.093382  0  1.043137  0  0  0.094442  0.089  0  1.045197  0
+H  H13  1  0.91680419  0.64493725  0.25279458  1  0  0.083245  0  0.975189  0  0  0.090872  0  1.04427  0  0  0.093397  0  1.043131  0  0  0.094429  0.089013  0  1.04519  0
+H  H14  1  0.41680465  0.14493693  0.24720451  1  0  0.083207  0  0.975178  0  0  0.090843  0  1.044263  0  0  0.093368  0  1.043125  0  0  0.094434  0.088987  0  1.045184  0
+H  H15  1  0.08319564  0.35506341  0.74720625  1  0  0.083245  0  0.975169  0  0  0.090874  0  1.044263  0  0  0.093396  0  1.043122  0  0  0.094451  0.089014  0  1.045183  0
+H  H16  1  0.61287480  0.79397500  0.62064334  1  0  0.097171  0  0.952162  0  0  0.106539  0  1.015591  0  0  0.109875  0  1.013963  0  0  0.101042  0.10408  0  1.016847  0
+H  H17  1  0.88711340  0.70602376  0.12064180  1  0  0.097189  0  0.952097  0  0  0.106567  0  1.015521  0  0  0.109885  0  1.013915  0  0  0.101082  0.10411  0  1.016779  0
+H  H18  1  0.38712397  0.20602857  0.37935578  1  0  0.097157  0  0.952194  0  0  0.106546  0  1.015601  0  0  0.10987  0  1.013991  0  0  0.101066  0.104083  0  1.01688  0
+H  H19  1  0.11288047  0.29397400  0.87935789  1  0  0.097109  0  0.952168  0  0  0.106503  0  1.015589  0  0  0.109838  0  1.013963  0  0  0.101059  0.104036  0  1.016861  0
+H  H20  1  0.25915209  0.64598449  0.57928182  1  0  0.088056  0  1.015003  0  0  0.091677  0  1.094301  0  0  0.096936  0  1.08862  0  0  0.07915  0.087413  0  1.099024  0
+H  H21  1  0.24083961  0.85401451  0.07928073  1  0  0.088098  0  1.014986  0  0  0.091713  0  1.094284  0  0  0.096973  0  1.088605  0  0  0.079194  0.087452  0  1.099014  0
+H  H22  1  0.74084402  0.35401836  0.42072014  1  0  0.0881  0  1.01493  0  0  0.091717  0  1.094238  0  0  0.096977  0  1.088558  0  0  0.079166  0.087454  0  1.098964  0
+H  H23  1  0.75915426  0.14598325  0.92072066  1  0  0.088097  0  1.01491  0  0  0.091721  0  1.094203  0  0  0.09698  0  1.088523  0  0  0.079176  0.087458  0  1.098928  0
+H  H24  1  0.31204537  0.62713261  0.91784555  1  0  0.117801  0  0.958989  0  0  0.123946  0  1.026571  0  0  0.127284  0  1.024013  0  0  0.104567  0.121528  0  1.028531  0
+H  H25  1  0.18796072  0.87286766  0.41784621  1  0  0.117745  0  0.959027  0  0  0.12396  0  1.026541  0  0  0.1273  0  1.023975  0  0  0.104547  0.121539  0  1.0285  0
+H  H26  1  0.68795340  0.37287097  0.08215470  1  0  0.117744  0  0.95909  0  0  0.123986  0  1.026556  0  0  0.127328  0  1.023989  0  0  0.104566  0.121566  0  1.028516  0
+H  H27  1  0.81204082  0.12713155  0.58215291  1  0  0.117757  0  0.959032  0  0  0.123973  0  1.026542  0  0  0.127312  0  1.023976  0  0  0.104562  0.121555  0  1.028502  0
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+H  H29  1  0.83747429  0.14827424  0.44089504  1  0  0.108765  0  0.969276  0  0  0.118022  0  1.033129  0  0  0.120645  0  1.032517  0  0  0.101742  0.116105  0  1.033676  0
+H  H30  1  0.33747854  0.64827972  0.05910403  1  0  0.108763  0  0.969044  0  0  0.118024  0  1.032921  0  0  0.120631  0  1.032323  0  0  0.101735  0.116105  0  1.033473  0
+H  H31  1  0.16252022  0.85172498  0.55910351  1  0  0.108737  0  0.969195  0  0  0.118002  0  1.03305  0  0  0.120607  0  1.032457  0  0  0.101722  0.116086  0  1.03359  0
+C  C32  1  0.64836169  0.49588497  0.71843454  1  0  2.6e-05  0  3.631163  0  0  -0.03881  0  3.896566  0  0  -0.032516  0  3.903602  0  0  0.04653  -0.043386  0  3.892628  0
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+C  C43  1  0.52983989  0.15523446  0.73364025  1  0  0.177607  0  3.806301  0  0  0.181549  0  4.046047  0  0  0.184883  0  4.068336  0  0  0.109605  0.179163  0  4.031243  0
+C  C44  1  0.22722204  0.74065027  0.78808835  1  0  -0.14074  0  3.712999  0  0  -0.16258  0  3.966445  0  0  -0.166911  0  3.986769  0  0  -0.092695  -0.159665  0  3.953067  0
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+I  I77  1  0.23991895  0.12565999  0.04420092  1  0  -0.340675  0  1.675534  0  0  -0.277098  0  2.109275  0  0  -0.294707  0  2.069884  0  0  -0.14907  -0.263874  0  2.136028  0
+I  I78  1  0.73992605  0.62565860  0.45579974  1  0  -0.34063  0  1.675526  0  0  -0.277048  0  2.10926  0  0  -0.294654  0  2.069864  0  0  -0.149063  -0.263833  0  2.136005  0
+I  I79  1  0.76007651  0.87434140  0.95579991  1  0  -0.340664  0  1.67555  0  0  -0.277068  0  2.109264  0  0  -0.294685  0  2.069876  0  0  -0.149056  -0.263843  0  2.136025  0
+N  N80  1  0.83600618  0.54173073  0.66644951  1  0  -0.23272  0  3.354887  0  0  -0.164983  0  3.635102  0  0  -0.173164  0  3.644056  0  0  -0.339279  -0.160317  0  3.629341  0
+N  N81  1  0.66398583  0.95826539  0.16644931  1  0  -0.232657  0  3.354942  0  0  -0.164852  0  3.635083  0  0  -0.173014  0  3.644009  0  0  -0.339316  -0.160192  0  3.629343  0
+N  N82  1  0.16399973  0.45826775  0.33355246  1  0  -0.232679  0  3.354661  0  0  -0.164925  0  3.634852  0  0  -0.173098  0  3.643791  0  0  -0.339274  -0.160267  0  3.629119  0
+N  N83  1  0.33600399  0.04173383  0.83355208  1  0  -0.232639  0  3.354639  0  0  -0.164916  0  3.634873  0  0  -0.173088  0  3.643813  0  0  -0.339273  -0.160252  0  3.629143  0
+N  N84  1  0.84028496  0.60485576  0.81943259  1  0  -0.390884  0  3.051722  0  0  -0.366469  0  3.32001  0  0  -0.375085  0  3.330698  0  0  -0.308807  -0.360752  0  3.31308  0
+N  N85  1  0.65970937  0.89514344  0.31943218  1  0  -0.390866  0  3.051733  0  0  -0.366409  0  3.320066  0  0  -0.375025  0  3.330757  0  0  -0.308804  -0.360688  0  3.313134  0
+N  N86  1  0.15971925  0.39514417  0.18056994  1  0  -0.390828  0  3.051738  0  0  -0.366412  0  3.320037  0  0  -0.375027  0  3.330725  0  0  -0.308857  -0.360694  0  3.313107  0
+N  N87  1  0.34028983  0.10485577  0.68056922  1  0  -0.390761  0  3.051735  0  0  -0.366343  0  3.320039  0  0  -0.374958  0  3.330728  0  0  -0.308788  -0.360621  0  3.313112  0
+O  O88  1  0.46675563  0.47001450  0.84370896  1  0  -0.312926  0  2.327517  0  0  -0.24182  0  2.553852  0  0  -0.261534  0  2.55678  0  0  -0.143122  -0.22783  0  2.551423  0
+O  O89  1  0.03324552  0.02998641  0.34370895  1  0  -0.312892  0  2.327507  0  0  -0.241766  0  2.553845  0  0  -0.261481  0  2.556776  0  0  -0.143086  -0.227775  0  2.55142  0
+O  O90  1  0.53324314  0.52998907  0.15629130  1  0  -0.312919  0  2.327489  0  0  -0.24175  0  2.553826  0  0  -0.261464  0  2.556753  0  0  -0.143104  -0.227761  0  2.551401  0
+O  O91  1  0.96675432  0.97001426  0.65629074  1  0  -0.312855  0  2.327479  0  0  -0.241711  0  2.553806  0  0  -0.26143  0  2.556741  0  0  -0.143092  -0.227721  0  2.551382  0

qmof_database/relaxed_structures/qmof-508f964.cif

@@ -0,0 +1,100 @@
+# generated using pymatgen
+data_Lu2H18(C3O8)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.69682560
+_cell_length_b   8.69685333
+_cell_length_c   8.69676761
+_cell_angle_alpha   66.39143802
+_cell_angle_beta   66.39155928
+_cell_angle_gamma   66.39164648
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Lu2H18(C3O8)3
+_chemical_formula_sum   'Lu2 H18 C9 O24'
+_cell_volume   529.21780651
+_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
+Lu  Lu0  1  0.73369278  0.73369302  0.73368869  1  0  1.907041  0  2.19549  0  0  1.736527  0  2.66541  0  0  1.794087  0  2.611223  0  0  1.307147  1.695682  0  2.702812  0
+Lu  Lu1  1  0.26631074  0.26630844  0.26631070  1  0  1.906985  0  2.195527  0  0  1.736512  0  2.665379  0  0  1.794056  0  2.611201  0  0  1.307159  1.695679  0  2.702767  0
+H  H2  1  0.69310088  0.82345031  0.05153489  1  0  0.411608  0  0.88299  0  0  0.376544  0  0.965632  0  0  0.389314  0  0.947703  0  0  0.308452  0.367587  0  0.975614  0
+H  H3  1  0.05153526  0.69309100  0.82344675  1  0  0.41158  0  0.883031  0  0  0.376527  0  0.965663  0  0  0.389297  0  0.947726  0  0  0.308462  0.367566  0  0.975646  0
+H  H4  1  0.82344813  0.05153486  0.69309341  1  0  0.411585  0  0.883036  0  0  0.376555  0  0.965625  0  0  0.389332  0  0.947684  0  0  0.308454  0.367594  0  0.975612  0
+H  H5  1  0.94846959  0.17655173  0.30690289  1  0  0.41159  0  0.883018  0  0  0.376558  0  0.965609  0  0  0.389336  0  0.947673  0  0  0.308474  0.3676  0  0.975593  0
+H  H6  1  0.17654798  0.30689511  0.94846858  1  0  0.411629  0  0.882942  0  0  0.376556  0  0.965601  0  0  0.389332  0  0.947674  0  0  0.308444  0.367593  0  0.975587  0
+H  H7  1  0.30690670  0.94847092  0.17655092  1  0  0.411637  0  0.882984  0  0  0.376623  0  0.965541  0  0  0.389403  0  0.947583  0  0  0.30849  0.367663  0  0.975527  0
+H  H8  1  0.73374995  0.78325214  0.36598609  1  0  0.439135  0  0.858677  0  0  0.404278  0  0.925801  0  0  0.416523  0  0.907967  0  0  0.301141  0.395611  0  0.938431  0
+H  H9  1  0.36598942  0.73375196  0.78324815  1  0  0.439178  0  0.858616  0  0  0.404313  0  0.925748  0  0  0.416566  0  0.907903  0  0  0.301133  0.395642  0  0.938383  0
+H  H10  1  0.78324442  0.36599277  0.73375069  1  0  0.439165  0  0.858618  0  0  0.4043  0  0.92575  0  0  0.416547  0  0.907915  0  0  0.301135  0.395631  0  0.938383  0
+H  H11  1  0.63401128  0.21675171  0.26624785  1  0  0.439164  0  0.858627  0  0  0.404303  0  0.925753  0  0  0.416549  0  0.907917  0  0  0.30113  0.395627  0  0.938397  0
+H  H12  1  0.21674629  0.26623781  0.63402191  1  0  0.439147  0  0.858664  0  0  0.404309  0  0.925755  0  0  0.416553  0  0.907924  0  0  0.301144  0.395636  0  0.938394  0
+H  H13  1  0.26624887  0.63401014  0.21674905  1  0  0.43916  0  0.85864  0  0  0.404297  0  0.925768  0  0  0.41654  0  0.907938  0  0  0.301131  0.395619  0  0.938416  0
+H  H14  1  0.54802013  0.87385119  0.47892059  1  0  0.43534  0  0.845571  0  0  0.403531  0  0.920588  0  0  0.414533  0  0.9042  0  0  0.313401  0.395701  0  0.932272  0
+H  H15  1  0.47892207  0.54803206  0.87384901  1  0  0.435364  0  0.845605  0  0  0.403547  0  0.92055  0  0  0.414538  0  0.904182  0  0  0.313423  0.395714  0  0.932238  0
+H  H16  1  0.87384065  0.47892903  0.54802312  1  0  0.435313  0  0.845641  0  0  0.403483  0  0.920634  0  0  0.41448  0  0.904256  0  0  0.3134  0.39566  0  0.932307  0
+H  H17  1  0.52107552  0.12615965  0.45197581  1  0  0.435272  0  0.845692  0  0  0.403443  0  0.920691  0  0  0.414443  0  0.904311  0  0  0.313353  0.395614  0  0.932373  0
+H  H18  1  0.12615215  0.45196564  0.52108235  1  0  0.435382  0  0.845574  0  0  0.403564  0  0.920522  0  0  0.414555  0  0.904154  0  0  0.313443  0.395733  0  0.932208  0
+H  H19  1  0.45197558  0.52107339  0.12616023  1  0  0.435313  0  0.845648  0  0  0.403489  0  0.920627  0  0  0.414483  0  0.904253  0  0  0.313372  0.395654  0  0.932318  0
+C  C20  1  0.50000533  0.03490108  0.96509564  1  0  0.311854  0  3.682609  0  0  0.287652  0  3.945408  0  0  0.29563  0  3.947152  0  0  0.157955  0.281835  0  3.944622  0
+C  C21  1  0.96510070  0.49999685  0.03490260  1  0  0.311801  0  3.68264  0  0  0.287635  0  3.945362  0  0  0.295568  0  3.947196  0  0  0.157932  0.281818  0  3.944574  0
+C  C22  1  0.03490778  0.96509641  0.49999712  1  0  0.311778  0  3.682658  0  0  0.287621  0  3.945382  0  0  0.29556  0  3.947187  0  0  0.157962  0.281805  0  3.94459  0
+C  C23  1  0.41877840  0.08260419  0.81540904  1  0  0.61264  0  3.8157  0  0  0.550989  0  4.12232  0  0  0.584047  0  4.114914  0  0  0.231656  0.528577  0  4.126966  0
+C  C24  1  0.81540580  0.41878002  0.08260411  1  0  0.612721  0  3.815535  0  0  0.550989  0  4.122248  0  0  0.584052  0  4.114855  0  0  0.231611  0.52858  0  4.126895  0
+C  C25  1  0.08260164  0.81540970  0.41877969  1  0  0.612745  0  3.815316  0  0  0.551031  0  4.122008  0  0  0.584116  0  4.114575  0  0  0.231624  0.528624  0  4.126658  0
+C  C26  1  0.18459693  0.91739874  0.58121427  1  0  0.612663  0  3.81544  0  0  0.550967  0  4.122118  0  0  0.584026  0  4.114713  0  0  0.231638  0.528561  0  4.126752  0
+C  C27  1  0.91739895  0.58121967  0.18459471  1  0  0.612657  0  3.815587  0  0  0.55097  0  4.122245  0  0  0.584044  0  4.114838  0  0  0.231629  0.528565  0  4.126886  0
+C  C28  1  0.58121893  0.18459602  0.91738957  1  0  0.612655  0  3.815402  0  0  0.550904  0  4.12218  0  0  0.583969  0  4.11476  0  0  0.231619  0.528501  0  4.126817  0
+O  O29  1  0.62377499  0.87093846  0.96270578  1  0  -0.642895  0  2.247389  0  0  -0.587688  0  2.484209  0  0  -0.606827  0  2.468345  0  0  -0.413356  -0.574136  0  2.493005  0
+O  O30  1  0.96270490  0.62376994  0.87093645  1  0  -0.64289  0  2.247406  0  0  -0.587692  0  2.484233  0  0  -0.606846  0  2.468385  0  0  -0.413371  -0.574147  0  2.493028  0
+O  O31  1  0.87094317  0.96270448  0.62377079  1  0  -0.642931  0  2.247429  0  0  -0.587742  0  2.48419  0  0  -0.606903  0  2.468346  0  0  -0.41337  -0.574187  0  2.492986  0
+O  O32  1  0.03729715  0.12906202  0.37622772  1  0  -0.642832  0  2.24739  0  0  -0.587704  0  2.484216  0  0  -0.606839  0  2.468357  0  0  -0.413382  -0.574147  0  2.493008  0
+O  O33  1  0.12906181  0.37622655  0.03729450  1  0  -0.642913  0  2.247412  0  0  -0.587713  0  2.484213  0  0  -0.606857  0  2.46838  0  0  -0.413354  -0.574152  0  2.493004  0
+O  O34  1  0.37622716  0.03729902  0.12906048  1  0  -0.642972  0  2.247363  0  0  -0.587807  0  2.484153  0  0  -0.606968  0  2.468274  0  0  -0.413427  -0.574254  0  2.492949  0
+O  O35  1  0.67211489  0.81965145  0.47593577  1  0  -0.872976  0  1.965247  0  0  -0.818467  0  2.179999  0  0  -0.839691  0  2.144973  0  0  -0.643153  -0.803484  0  2.204343  0
+O  O36  1  0.47593613  0.67212118  0.81965493  1  0  -0.873051  0  1.965235  0  0  -0.818473  0  2.179996  0  0  -0.839699  0  2.144972  0  0  -0.643181  -0.803485  0  2.204336  0
+O  O37  1  0.81965140  0.47593922  0.67211734  1  0  -0.87297  0  1.965237  0  0  -0.818409  0  2.180056  0  0  -0.839631  0  2.145032  0  0  -0.643151  -0.803419  0  2.204379  0
+O  O38  1  0.52406111  0.18035190  0.32788430  1  0  -0.872925  0  1.965326  0  0  -0.818348  0  2.180126  0  0  -0.839583  0  2.145108  0  0  -0.643104  -0.803366  0  2.204468  0
+O  O39  1  0.18034782  0.32787798  0.52406623  1  0  -0.873013  0  1.965255  0  0  -0.818494  0  2.180014  0  0  -0.839709  0  2.145001  0  0  -0.643209  -0.803504  0  2.204359  0
+O  O40  1  0.32788203  0.52406137  0.18035392  1  0  -0.872951  0  1.965293  0  0  -0.818395  0  2.180081  0  0  -0.839613  0  2.145068  0  0  -0.643117  -0.803406  0  2.204444  0
+O  O41  1  0.51134571  0.00723253  0.69667218  1  0  -0.614582  0  2.104019  0  0  -0.550411  0  2.343153  0  0  -0.577705  0  2.335068  0  0  -0.330489  -0.531463  0  2.348286  0
+O  O42  1  0.69668260  0.51134123  0.00722953  1  0  -0.614602  0  2.104168  0  0  -0.550432  0  2.343355  0  0  -0.577709  0  2.335263  0  0  -0.330483  -0.531482  0  2.348488  0
+O  O43  1  0.00722463  0.69668459  0.51133399  1  0  -0.614572  0  2.104068  0  0  -0.550358  0  2.343156  0  0  -0.577653  0  2.335047  0  0  -0.330484  -0.531425  0  2.348294  0
+O  O44  1  0.30332213  0.99277101  0.48866075  1  0  -0.614547  0  2.104289  0  0  -0.550327  0  2.343386  0  0  -0.577622  0  2.335284  0  0  -0.330477  -0.531388  0  2.348512  0
+O  O45  1  0.99277032  0.48865439  0.30332653  1  0  -0.614617  0  2.104128  0  0  -0.550425  0  2.343245  0  0  -0.577713  0  2.335144  0  0  -0.33049  -0.531481  0  2.348367  0
+O  O46  1  0.48865689  0.30332325  0.99277056  1  0  -0.614545  0  2.10404  0  0  -0.550341  0  2.343207  0  0  -0.577636  0  2.335112  0  0  -0.330465  -0.531403  0  2.348335  0
+O  O47  1  0.27210884  0.19747804  0.81713095  1  0  -0.559845  0  2.024021  0  0  -0.501428  0  2.236637  0  0  -0.52601  0  2.223851  0  0  -0.282305  -0.484524  0  2.244687  0
+O  O48  1  0.81712599  0.27211063  0.19749461  1  0  -0.559932  0  2.023869  0  0  -0.501496  0  2.236502  0  0  -0.52608  0  2.223715  0  0  -0.282311  -0.484586  0  2.244554  0
+O  O49  1  0.19749889  0.81713060  0.27210267  1  0  -0.559988  0  2.023675  0  0  -0.501572  0  2.236287  0  0  -0.52616  0  2.223481  0  0  -0.282327  -0.484655  0  2.244341  0
+O  O50  1  0.18287507  0.80249826  0.72788971  1  0  -0.559876  0  2.0236  0  0  -0.50146  0  2.23624  0  0  -0.526036  0  2.223442  0  0  -0.282324  -0.484554  0  2.244284  0
+O  O51  1  0.80251545  0.72788610  0.18287290  1  0  -0.559813  0  2.023839  0  0  -0.501394  0  2.236477  0  0  -0.525971  0  2.223683  0  0  -0.282282  -0.484492  0  2.244526  0
+O  O52  1  0.72788804  0.18287720  0.80249886  1  0  -0.559866  0  2.023827  0  0  -0.501443  0  2.236488  0  0  -0.526015  0  2.223693  0  0  -0.282304  -0.484531  0  2.244536  0

qmof_database/relaxed_structures/qmof-53b6a0f.cif

@@ -0,0 +1,217 @@
+# generated using pymatgen
+data_Cu3H14C17O12
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.50410495
+_cell_length_b   18.15019282
+_cell_length_c   20.13623709
+_cell_angle_alpha   90.00425846
+_cell_angle_beta   90.00377330
+_cell_angle_gamma   90.00682104
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cu3H14C17O12
+_chemical_formula_sum   'Cu12 H56 C68 O48'
+_cell_volume   2742.57462315
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.83336610  0.94438059  0.43522235  1  1.092883  0.584129  0.695894  0.907479  0.744196  2.150348  0.583
+Cu  Cu1  1  0.83270898  0.55546373  0.06461172  1  1.094465  0.565475  0.695685  0.906584  0.720451  2.152213  0.566
+Cu  Cu2  1  0.66701047  0.05543152  0.93543229  1  1.093625  0.584442  0.69622  0.908087  0.744598  2.149719  0.583
+Cu  Cu3  1  0.66663559  0.44436702  0.56475943  1  1.092819  0.584125  0.69599  0.907632  0.744184  2.150652  0.583
+Cu  Cu4  1  0.16668072  0.05561430  0.56474049  1  1.092731  0.584129  0.695941  0.90749  0.744179  2.150779  0.583
+Cu  Cu5  1  0.16737916  0.44460499  0.93538142  1  1.092834  0.565419  0.69544  0.906394  0.720378  2.152854  0.566
+Cu  Cu6  1  0.33288976  0.94443059  0.06481710  1  1.092742  -0.565421  0.695288  0.90581  -0.767107  2.153668  -0.565
+Cu  Cu7  1  0.33332861  0.55560859  0.43523421  1  1.092919  0.584122  0.695926  0.90754  0.744166  2.150366  0.583
+Cu  Cu8  1  0.99996978  0.49998046  0.49998703  1  1.12417  0.605112  0.670849  0.949796  0.76072  2.149883  0.602
+Cu  Cu9  1  0.00139714  0.99978447  0.00022711  1  1.122121  0.590902  0.669818  0.946783  0.74031  2.150858  0.589
+Cu  Cu10  1  0.50004421  0.50008524  0.99999069  1  1.121723  -0.577019  0.669279  0.945174  -0.769332  2.150303  -0.576
+Cu  Cu11  1  0.50002712  0.00000579  0.49996571  1  1.123282  0.605097  0.670781  0.949613  0.760659  2.150115  0.602
+H  H12  1  0.81472320  0.72676857  0.51668899  1  0.136512  0.000497  0.115937  0.133512  0.000384  0.980581  0.0
+H  H13  1  0.56153557  0.62673142  0.68568704  1  0.094513  0.000393  0.108098  0.120519  0.000326  0.988546  0.0
+H  H14  1  0.58669951  0.86322254  0.66910468  1  0.095397  -2.1e-05  0.104658  0.112965  -3e-05  0.993247  0.0
+H  H15  1  0.37124975  0.70175219  0.75223852  1  0.045121  0.000122  0.095723  0.101374  4.2e-05  1.017612  0.0
+H  H16  1  0.95145187  0.46822759  0.61342746  1  0.59214  -0.000613  0.300481  0.386297  0.001335  0.902196  0.0
+H  H17  1  0.15136918  0.99338443  0.41907150  1  0.664437  0.000154  0.290292  0.391262  0.000565  0.94937  0.0
+H  H18  1  0.16769149  0.91533242  0.45171067  1  0.660476  4.6e-05  0.307228  0.408135  0.000535  0.906863  0.0
+H  H19  1  0.81490677  0.77310056  0.98323210  1  0.132755  0.00048  0.115966  0.133456  0.000387  0.980434  0.0
+H  H20  1  0.56169159  0.87326171  0.81431004  1  0.09604  0.000379  0.108043  0.120462  0.000313  0.98877  0.0
+H  H21  1  0.58680944  0.63674373  0.83069797  1  0.095024  -9e-06  0.104661  0.113037  -2.9e-05  0.993473  0.0
+H  H22  1  0.37138306  0.79832454  0.74768742  1  0.044354  0.000122  0.095705  0.101335  4.1e-05  1.017478  0.0
+H  H23  1  0.95187171  0.03134938  0.88695041  1  0.589727  -0.000668  0.300325  0.386349  0.00131  0.901978  0.0
+H  H24  1  0.15078573  0.50642527  0.08075146  1  0.660928  0.000131  0.290907  0.391914  0.000618  0.948627  0.0
+H  H25  1  0.16672445  0.58456129  0.04812420  1  0.661864  -7e-06  0.307749  0.408473  0.000516  0.90614  0.0
+H  H26  1  0.68514763  0.27320165  0.01671588  1  0.135581  0.000122  0.115971  0.13369  9e-05  0.980164  0.0
+H  H27  1  0.93831526  0.37335077  0.18570054  1  0.095156  0.0004  0.108253  0.120863  0.000358  0.988629  0.0
+H  H28  1  0.91314097  0.13683575  0.16920373  1  0.095949  1.1e-05  0.104656  0.11309  7e-06  0.992915  0.0
+H  H29  1  0.12864449  0.29838136  0.25229231  1  0.043235  0.00014  0.095531  0.100905  5.1e-05  1.017461  0.0
+H  H30  1  0.54811282  0.53159599  0.11343112  1  0.592783  0.000463  0.29962  0.385878  0.000367  0.902979  0.0
+H  H31  1  0.34868995  0.00660692  0.91914680  1  0.662762  -4e-06  0.290411  0.391511  0.000477  0.949007  0.0
+H  H32  1  0.33270676  0.08470671  0.95177952  1  0.658772  0.000107  0.307774  0.40863  0.000609  0.905842  0.0
+H  H33  1  0.68532603  0.22676658  0.48327412  1  0.136517  0.000497  0.115836  0.133243  0.000385  0.980623  0.0
+H  H34  1  0.93850794  0.12676123  0.31425667  1  0.095614  0.000392  0.108144  0.120345  0.000325  0.98877  0.0
+H  H35  1  0.91326450  0.36325516  0.33086299  1  0.094581  -1.9e-05  0.104713  0.113129  -2.9e-05  0.993438  0.0
+H  H36  1  0.12870909  0.20180314  0.24769623  1  0.045307  -2.7e-05  0.095742  0.101103  -2.2e-05  1.017728  0.0
+H  H37  1  0.54858989  0.96820821  0.38652917  1  0.591801  -0.000616  0.300461  0.386273  0.001336  0.90218  0.0
+H  H38  1  0.34863241  0.49339060  0.58090943  1  0.664268  0.000155  0.290191  0.391061  0.000565  0.949617  0.0
+H  H39  1  0.33227330  0.41533794  0.54826084  1  0.660009  4.6e-05  0.307256  0.408007  0.000535  0.907094  0.0
+H  H40  1  0.18526232  0.27320208  0.48327783  1  0.135703  0.000497  0.115921  0.133313  0.000385  0.980655  0.0
+H  H41  1  0.43845928  0.37325686  0.31429269  1  0.094728  0.000394  0.108133  0.120357  0.000327  0.98861  0.0
+H  H42  1  0.41335530  0.13676243  0.33086065  1  0.094803  -2.2e-05  0.104638  0.113047  -2.8e-05  0.993301  0.0
+H  H43  1  0.62873578  0.29827025  0.24773624  1  0.044843  0.000117  0.095735  0.10137  3.6e-05  1.017642  0.0
+H  H44  1  0.04852699  0.53176620  0.38654879  1  0.591516  -0.000613  0.300364  0.386096  0.001334  0.902286  0.0
+H  H45  1  0.84867230  0.00658567  0.58089979  1  0.664667  0.000155  0.290292  0.391249  0.000565  0.949397  0.0
+H  H46  1  0.83235533  0.08463879  0.54825168  1  0.660541  4.4e-05  0.307176  0.407828  0.000535  0.907232  0.0
+H  H47  1  0.18518268  0.22679516  0.01674167  1  0.136095  0.000495  0.115978  0.133359  0.000396  0.980515  0.0
+H  H48  1  0.43843386  0.12671556  0.18571687  1  0.095643  -0.00039  0.108146  0.120558  -0.000362  0.988758  0.0
+H  H49  1  0.41313210  0.36321865  0.16923458  1  0.095266  1.6e-05  0.104709  0.113237  -1.5e-05  0.993077  0.0
+H  H50  1  0.62869708  0.20169295  0.25229380  1  0.044746  0.000115  0.095694  0.101322  4.9e-05  1.017346  0.0
+H  H51  1  0.04838696  0.96802407  0.11380204  1  0.595636  -0.000386  0.299602  0.386431  -0.000536  0.903047  0.0
+H  H52  1  0.84923843  0.49354704  0.91923770  1  0.661155  0.000141  0.291012  0.392276  0.000628  0.94812  0.0
+H  H53  1  0.83337967  0.41542589  0.95188980  1  0.662121  -7e-06  0.307529  0.408403  0.000515  0.906149  0.0
+H  H54  1  0.31490188  0.72693319  0.98320973  1  0.136505  -0.000459  0.11604  0.133453  -0.000411  0.98055  0.0
+H  H55  1  0.06171825  0.62677139  0.81424691  1  0.097255  0.00041  0.108082  0.120484  0.000364  0.988734  0.0
+H  H56  1  0.08664601  0.86328476  0.83074471  1  0.095125  -3.2e-05  0.10467  0.11314  -1.9e-05  0.99327  0.0
+H  H57  1  0.87133837  0.70169012  0.74767898  1  0.044639  5.6e-05  0.095703  0.101374  7e-06  1.017299  0.0
+H  H58  1  0.45191270  0.46857025  0.88657196  1  0.591984  0.000464  0.299658  0.386092  0.000368  0.903233  0.0
+H  H59  1  0.65076923  0.99364250  0.08078973  1  0.660957  3.4e-05  0.290932  0.392149  -0.000588  0.948351  0.0
+H  H60  1  0.66685369  0.91554327  0.04813019  1  0.662402  -4.1e-05  0.307597  0.408484  -0.000655  0.906278  0.0
+H  H61  1  0.31472612  0.77320848  0.51668922  1  0.136227  0.000498  0.115948  0.133421  0.000384  0.980621  0.0
+H  H62  1  0.06155754  0.87327829  0.68567687  1  0.094755  0.00039  0.108113  0.120493  0.000326  0.988718  0.0
+H  H63  1  0.08669304  0.63678106  0.66912667  1  0.095285  -1.8e-05  0.104682  0.113013  -2.7e-05  0.993075  0.0
+H  H64  1  0.87123512  0.79826503  0.75222987  1  0.044879  -5.6e-05  0.095658  0.101349  -4.8e-05  1.017415  0.0
+H  H65  1  0.45148091  0.03176684  0.61339991  1  0.592174  -0.000615  0.300443  0.386139  0.001334  0.902555  0.0
+H  H66  1  0.65130248  0.50659713  0.41908122  1  0.664964  0.000154  0.290336  0.391309  0.000564  0.949273  0.0
+H  H67  1  0.66769490  0.58464979  0.45172137  1  0.660512  4.6e-05  0.307096  0.407774  0.000536  0.907313  0.0
+C  C68  1  0.70594655  0.80183735  0.58947273  1  -0.09994  0.007955  -0.013458  -0.025843  0.005424  3.949207  0.006
+C  C69  1  0.74527598  0.73208600  0.56386976  1  0.049996  0.00107  -0.065552  -0.084368  0.000843  3.884906  0.001
+C  C70  1  0.69525435  0.66944000  0.59975736  1  -0.03566  0.01425  -0.019761  -0.035004  0.009976  3.997259  0.011
+C  C71  1  0.60383766  0.67654966  0.65991497  1  0.011939  0.000789  -0.077967  -0.136281  0.000632  3.918802  0.001
+C  C72  1  0.56401778  0.74565530  0.68613570  1  -0.034202  0.001634  -0.005835  0.119686  0.000997  3.975971  0.001
+C  C73  1  0.61691385  0.80814987  0.65058782  1  -0.025163  0.000324  -0.072887  -0.127104  0.000186  3.891774  0.0
+C  C74  1  0.75602615  0.87004906  0.55181985  1  1.537013  0.000198  0.211832  0.590983  0.001166  4.164898  -0.001
+C  C75  1  0.73482424  0.59399179  0.57521745  1  1.516326  0.001558  0.214669  0.569984  0.002984  4.17724  -0.001
+C  C76  1  0.70617180  0.69808144  0.91035478  1  -0.046996  0.007796  -0.013027  -0.025967  0.005331  3.949619  0.006
+C  C77  1  0.74547000  0.76780556  0.93604283  1  0.002555  0.001179  -0.065925  -0.084621  0.000891  3.883904  0.001
+C  C78  1  0.69542775  0.83047275  0.90020144  1  -0.034226  0.013941  -0.020111  -0.035178  0.009777  3.997096  0.011
+C  C79  1  0.60398986  0.82341527  0.84003469  1  0.010034  0.001075  -0.077854  -0.136531  0.000817  3.919267  0.001
+C  C80  1  0.56408403  0.75433904  0.81375717  1  -0.038929  0.001421  -0.00611  0.119369  0.000879  3.976658  0.001
+C  C81  1  0.61703936  0.69180909  0.84925097  1  -0.024891  0.000332  -0.072799  -0.126724  0.000193  3.89253  0.0
+C  C82  1  0.75627069  0.62984578  0.94793364  1  1.542121  0.001711  0.211277  0.590322  0.002352  4.166148  0.0
+C  C83  1  0.73496389  0.90589099  0.92483090  1  1.516768  0.001471  0.214984  0.570323  0.003028  4.17631  -0.001
+C  C84  1  0.79399191  0.19818655  0.08953581  1  -0.098822  0.007787  -0.01322  -0.025494  0.005393  3.949994  0.006
+C  C85  1  0.75464152  0.26791219  0.06389881  1  0.052349  0.00083  -0.065705  -0.084833  0.000607  3.886002  0.001
+C  C86  1  0.80461094  0.33056543  0.09977835  1  -0.036247  0.00185  -0.019687  -0.034885  0.001199  3.997941  0.001
+C  C87  1  0.89607481  0.32350791  0.15993766  1  0.010608  -0.001339  -0.077722  -0.136696  -0.000875  3.919063  -0.001
+C  C88  1  0.93592239  0.25442582  0.18618801  1  -0.035143  0.00042  -0.00615  0.119704  0.000215  3.976233  0.0
+C  C89  1  0.88302662  0.19190806  0.15065458  1  -0.025005  0.000351  -0.072847  -0.127135  0.000248  3.892283  0.0
+C  C90  1  0.74381102  0.12993826  0.05193381  1  1.539222  -1.7e-05  0.211388  0.590373  0.000995  4.166212  -0.002
+C  C91  1  0.76473773  0.40600509  0.07529072  1  1.518087  -0.00245  0.214811  0.569619  -0.002191  4.177602  -0.003
+C  C92  1  0.79404802  0.30185047  0.41049016  1  -0.099226  0.00798  -0.013213  -0.025812  0.005439  3.9491  0.006
+C  C93  1  0.75474944  0.23209091  0.43608875  1  0.052596  0.001022  -0.065651  -0.084202  0.000812  3.884826  0.001
+C  C94  1  0.80479728  0.16945394  0.40019678  1  -0.036335  0.01427  -0.019571  -0.034716  0.009988  3.996837  0.011
+C  C95  1  0.89619334  0.17658270  0.34003371  1  0.010293  0.000744  -0.078116  -0.136736  0.000599  3.919843  0.001
+C  C96  1  0.93597151  0.24569156  0.31381532  1  -0.036314  0.001674  -0.00587  0.120091  0.001025  3.976446  0.001
+C  C97  1  0.88306119  0.30817473  0.34936756  1  -0.025161  0.000282  -0.073184  -0.127656  0.00016  3.892759  0.0
+C  C98  1  0.74396511  0.37005218  0.44816915  1  1.537777  0.000196  0.212155  0.591567  0.001163  4.164486  -0.001
+C  C99  1  0.76524596  0.09400734  0.42475178  1  1.517296  0.001559  0.215015  0.570692  0.002982  4.176779  -0.001
+C  C100  1  0.29406029  0.19813991  0.41048614  1  -0.099612  0.007964  -0.013324  -0.02594  0.005429  3.949261  0.006
+C  C101  1  0.25470288  0.26789457  0.43609308  1  0.052896  0.001075  -0.065773  -0.08459  0.000848  3.884978  0.001
+C  C102  1  0.30471918  0.33054332  0.40020896  1  -0.036745  0.014251  -0.019621  -0.034407  0.009973  3.996393  0.011
+C  C103  1  0.39615586  0.32342926  0.34005681  1  0.011648  0.000792  -0.077966  -0.136308  0.000634  3.919406  0.001
+C  C104  1  0.43596374  0.25433463  0.31383162  1  -0.035276  0.001626  -0.006059  0.119309  0.000992  3.977302  0.001
+C  C105  1  0.38311432  0.19183620  0.34937154  1  -0.025316  0.000329  -0.072828  -0.126842  0.000192  3.892247  0.0
+C  C106  1  0.24399535  0.12993371  0.44815491  1  1.537765  0.000196  0.211822  0.590781  0.001165  4.165413  -0.001
+C  C107  1  0.26512930  0.40598162  0.42476227  1  1.51619  0.001553  0.214489  0.569762  0.002983  4.177301  -0.001
+C  C108  1  0.29393631  0.30183853  0.08958323  1  -0.098353  0.006111  -0.01307  -0.025376  0.004211  3.949909  0.005
+C  C109  1  0.25467009  0.23209953  0.06392399  1  0.052243  0.00021  -0.065754  -0.084545  0.000173  3.885049  0.0
+C  C110  1  0.30467637  0.16944942  0.09980461  1  -0.036317  -0.001651  -0.019396  -0.03436  -0.001327  3.99735  -0.001
+C  C111  1  0.39615024  0.17654161  0.15995845  1  0.010961  0.001429  -0.077694  -0.136217  0.000843  3.91954  0.001
+C  C112  1  0.43598544  0.24563161  0.18621561  1  -0.037806  0.001219  -0.006033  0.119737  0.00082  3.976367  0.001
+C  C113  1  0.38302078  0.30813842  0.15069350  1  -0.023716  0.00215  -0.072751  -0.127216  0.001406  3.892359  0.002
+C  C114  1  0.24388139  0.37008520  0.05197159  1  1.540096  0.001338  0.211306  0.590149  0.002094  4.167021  0.0
+C  C115  1  0.26485772  0.09398490  0.07536038  1  1.515989  0.002523  0.214638  0.569289  0.001663  4.177694  0.003
+C  C116  1  0.20607892  0.80194498  0.91038234  1  -0.048226  -0.005948  -0.012953  -0.025733  -0.004408  3.949127  -0.005
+C  C117  1  0.24543730  0.73221714  0.93603126  1  0.000783  0.000258  -0.065879  -0.084761  7e-05  3.884009  0.001
+C  C118  1  0.19543723  0.66956059  0.90015868  1  -0.034105  0.001848  -0.019332  -0.033535  0.001276  3.996843  0.002
+C  C119  1  0.10398802  0.67661536  0.83999837  1  0.009119  -0.001253  -0.077555  -0.136351  -0.000799  3.919395  -0.001
+C  C120  1  0.06404449  0.74569469  0.81375796  1  -0.038696  -0.000987  -0.006053  0.119397  -0.000717  3.97614  -0.001
+C  C121  1  0.11695226  0.80822292  0.84928046  1  -0.025205  -0.001663  -0.072801  -0.127044  -0.001197  3.892352  -0.001
+C  C122  1  0.25596797  0.87016627  0.94805486  1  1.542799  -0.001174  0.211548  0.590172  -0.002223  4.165569  0.0
+C  C123  1  0.23522382  0.59413305  0.92468604  1  1.519155  -0.002458  0.214371  0.569267  -0.002192  4.178197  -0.003
+C  C124  1  0.20594684  0.69815875  0.58948510  1  -0.099691  0.008001  -0.013338  -0.025853  0.005454  3.94928  0.006
+C  C125  1  0.24528805  0.76790564  0.56387558  1  0.050993  0.000933  -0.06571  -0.084407  0.000751  3.885564  0.001
+C  C126  1  0.19528286  0.83055363  0.59975265  1  -0.036344  0.014275  -0.019817  -0.035013  0.009992  3.997269  0.011
+C  C127  1  0.10385882  0.82345297  0.65990927  1  0.0116  0.000662  -0.077972  -0.136223  0.000549  3.918645  0.001
+C  C128  1  0.06402334  0.75435291  0.68613610  1  -0.034636  0.001644  -0.005775  0.119656  0.001008  3.976493  0.001
+C  C129  1  0.11690834  0.69184991  0.65059827  1  -0.025242  0.000204  -0.073082  -0.127167  0.000108  3.89201  0.0
+C  C130  1  0.25601641  0.62993499  0.55183094  1  1.537552  0.000197  0.211845  0.590782  0.001166  4.165537  -0.001
+C  C131  1  0.23486882  0.90599582  0.57520064  1  1.516548  0.001561  0.214578  0.569749  0.002985  4.177527  -0.001
+C  C132  1  0.45887781  0.75002374  0.74994414  1  -0.004036  0.000813  -0.15795  -0.254048  0.000529  3.97094  0.001
+C  C133  1  0.04110939  0.25007656  0.24999497  1  -0.002872  0.000416  -0.15779  -0.253375  0.000262  3.9699  0.0
+C  C134  1  0.54116368  0.24998162  0.25003112  1  -0.0042  0.000795  -0.157749  -0.253877  0.000533  3.970615  0.001
+C  C135  1  0.95885882  0.74999822  0.74993709  1  -0.003512  1.1e-05  -0.157733  -0.253929  -2.9e-05  3.970637  0.0
+O  O136  1  0.71579210  0.93263292  0.57600124  1  -1.195643  0.007739  -0.327427  -0.618539  0.004538  2.271168  0.008
+O  O137  1  0.83620760  0.86040709  0.49596815  1  -1.110097  0.088519  -0.325897  -0.533326  0.056109  2.296357  0.079
+O  O138  1  0.82746611  0.58697169  0.52219625  1  -1.144469  0.077573  -0.311004  -0.564847  0.049573  2.377716  0.07
+O  O139  1  0.66997721  0.54049951  0.60911273  1  -1.115918  0.097904  -0.3218  -0.533064  0.062422  2.344707  0.089
+O  O140  1  0.92299394  0.44001954  0.57345881  1  -1.054345  0.247995  -0.577537  -0.778423  0.158266  2.134763  0.211
+O  O141  1  0.09391091  0.94323205  0.41989379  1  -1.240402  0.064775  -0.581821  -0.752946  0.042172  2.156797  0.056
+O  O142  1  0.71634328  0.56728911  0.92362941  1  -1.197864  0.001879  -0.327228  -0.618224  0.000873  2.271013  0.001
+O  O143  1  0.83609607  0.63943683  0.00385956  1  -1.112638  0.087976  -0.325529  -0.532632  0.055739  2.295822  0.078
+O  O144  1  0.82738873  0.91289587  0.97789853  1  -1.145362  0.07535  -0.311127  -0.564848  0.047779  2.373942  0.069
+O  O145  1  0.67009392  0.95941253  0.89095061  1  -1.114326  0.0982  -0.322012  -0.533049  0.062645  2.344068  0.09
+O  O146  1  0.92348475  0.05961606  0.92688893  1  -1.050559  0.249549  -0.576243  -0.776164  0.15924  2.135242  0.213
+O  O147  1  0.09297909  0.55653620  0.07984653  1  -1.236908  0.064678  -0.581638  -0.752438  0.042086  2.15892  0.056
+O  O148  1  0.78347150  0.06739872  0.07628184  1  -1.198353  0.004717  -0.326913  -0.617606  0.002521  2.270748  0.005
+O  O149  1  0.66409230  0.13955416  0.99597281  1  -1.10913  0.088344  -0.326135  -0.533649  0.056054  2.29542  0.079
+O  O150  1  0.67216296  0.41300006  0.02225139  1  -1.143389  -0.075238  -0.310718  -0.563456  -0.051513  2.377026  -0.068
+O  O151  1  0.82919646  0.45950775  0.10927555  1  -1.117293  0.091996  -0.321362  -0.53201  0.059163  2.343951  0.084
+O  O152  1  0.57618536  0.56016452  0.07364853  1  -1.060073  0.040862  -0.579121  -0.77984  0.024252  2.130381  0.037
+O  O153  1  0.40642019  0.05671310  0.92002891  1  -1.237508  0.06465  -0.582183  -0.753735  0.0421  2.156317  0.056
+O  O154  1  0.78420226  0.43264165  0.42400257  1  -1.196275  0.007741  -0.327415  -0.618694  0.004541  2.271333  0.008
+O  O155  1  0.66376626  0.36038858  0.50401372  1  -1.110363  0.088497  -0.326154  -0.533608  0.056096  2.296095  0.079
+O  O156  1  0.67260343  0.08699232  0.47777448  1  -1.14479  0.077553  -0.311414  -0.565389  0.049568  2.377867  0.07
+O  O157  1  0.83011113  0.04051453  0.39086023  1  -1.116301  0.097932  -0.321676  -0.533163  0.062439  2.344556  0.089
+O  O158  1  0.57701051  0.94002623  0.42651025  1  -1.053627  0.247937  -0.577434  -0.77819  0.158223  2.134527  0.211
+O  O159  1  0.40607912  0.44323551  0.58008017  1  -1.239715  0.064746  -0.581825  -0.752771  0.042153  2.156997  0.056
+O  O160  1  0.28425605  0.06734820  0.42398644  1  -1.196603  0.007742  -0.327233  -0.618171  0.00454  2.271576  0.008
+O  O161  1  0.16381390  0.13958174  0.50400164  1  -1.109739  0.088489  -0.326017  -0.533347  0.056089  2.296567  0.079
+O  O162  1  0.17248609  0.41299565  0.47778397  1  -1.144703  0.077546  -0.311032  -0.564724  0.049555  2.377825  0.07
+O  O163  1  0.33000831  0.45947445  0.39087495  1  -1.114963  0.097904  -0.321693  -0.533077  0.062421  2.344611  0.089
+O  O164  1  0.07696892  0.55995827  0.42653085  1  -1.054171  0.247983  -0.577385  -0.778084  0.158269  2.13442  0.211
+O  O165  1  0.90613991  0.05674466  0.58007452  1  -1.24045  0.064793  -0.581893  -0.752761  0.042184  2.156936  0.056
+O  O166  1  0.28360758  0.43263140  0.07632449  1  -1.197561  0.001179  -0.327087  -0.618013  0.00042  2.271747  0.0
+O  O167  1  0.16425057  0.36048644  0.99600645  1  -1.110232  0.088086  -0.325704  -0.532732  0.055821  2.295188  0.078
+O  O168  1  0.17217569  0.08697726  0.02232602  1  -1.141976  0.077281  -0.310816  -0.563706  0.04996  2.380084  0.069
+O  O169  1  0.32928128  0.04052286  0.10935588  1  -1.115951  -0.091707  -0.321162  -0.531652  -0.062896  2.344065  -0.084
+O  O170  1  0.07654069  0.93952598  0.07398915  1  -1.063859  -0.043383  -0.579949  -0.782251  -0.031157  2.13056  -0.039
+O  O171  1  0.90713570  0.44345704  0.92017193  1  -1.237165  0.064657  -0.581545  -0.752677  0.04207  2.159064  0.056
+O  O172  1  0.21546530  0.93274491  0.92389950  1  -1.198535  0.001852  -0.32762  -0.618645  0.001431  2.272881  0.002
+O  O173  1  0.33611577  0.86054817  0.00389469  1  -1.112917  -0.087388  -0.325083  -0.531705  -0.059039  2.295453  -0.078
+O  O174  1  0.32789854  0.58715296  0.97771196  1  -1.143139  -0.075312  -0.310747  -0.563759  -0.051538  2.376971  -0.068
+O  O175  1  0.17068381  0.54061056  0.89076179  1  -1.11655  0.091979  -0.321124  -0.531943  0.059163  2.344547  0.084
+O  O176  1  0.42388281  0.43999126  0.92634958  1  -1.059068  0.040701  -0.579176  -0.779987  0.024148  2.131217  0.037
+O  O177  1  0.59307496  0.94349610  0.07991854  1  -1.237147  -0.064411  -0.581989  -0.75277  -0.044719  2.158773  -0.056
+O  O178  1  0.21575128  0.56735159  0.57600994  1  -1.196429  0.007746  -0.327205  -0.618148  0.004543  2.271493  0.008
+O  O179  1  0.33620327  0.63958317  0.49598389  1  -1.109845  0.088503  -0.325966  -0.533382  0.056099  2.296696  0.079
+O  O180  1  0.32751268  0.91300809  0.52218191  1  -1.144713  0.07756  -0.31108  -0.564809  0.04957  2.377728  0.07
+O  O181  1  0.16999699  0.95949139  0.60909070  1  -1.11591  0.097911  -0.32162  -0.532825  0.062427  2.344842  0.089
+O  O182  1  0.42305497  0.05997527  0.57343422  1  -1.054433  0.247969  -0.57755  -0.778156  0.158249  2.134857  0.211
+O  O183  1  0.59388241  0.55675112  0.41990503  1  -1.240812  0.064762  -0.581783  -0.752648  0.042162  2.156886  0.056

qmof_database/relaxed_structures/qmof-5692fe2.cif

@@ -0,0 +1,111 @@
+# generated using pymatgen
+data_CuH6C4S2N3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.48288963
+_cell_length_b   7.75379758
+_cell_length_c   14.27032028
+_cell_angle_alpha   90.00056832
+_cell_angle_beta   89.99983313
+_cell_angle_gamma   99.46564032
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH6C4S2N3
+_chemical_formula_sum   'Cu4 H24 C16 S8 N12'
+_cell_volume   707.55955992
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.94309065  0.55949117  0.92023467  1  0  0.332059  0  2.307913  0  0  0.266618  0  2.815873  0  0  0.2651  0  2.769779  0  0  0.387259  0.270026  0  2.845179  0
+Cu  Cu1  1  0.55689854  0.44050231  0.42023460  1  0  0.332002  0  2.307825  0  0  0.266545  0  2.815762  0  0  0.265066  0  2.76968  0  0  0.387211  0.269951  0  2.845069  0
+Cu  Cu2  1  0.05688921  0.44051432  0.07975973  1  0  0.332031  0  2.307751  0  0  0.266579  0  2.815721  0  0  0.265126  0  2.769606  0  0  0.387236  0.269996  0  2.845014  0
+Cu  Cu3  1  0.44311055  0.55948741  0.57976401  1  0  0.332024  0  2.307733  0  0  0.26658  0  2.815668  0  0  0.26509  0  2.769588  0  0  0.387225  0.269988  0  2.84499  0
+H  H4  1  0.31120607  0.41022383  0.89516305  1  0  0.283718  0  0.930635  0  0  0.260755  0  1.009685  0  0  0.269172  0  1.002003  0  0  0.292591  0.254642  0  1.015431  0
+H  H5  1  0.18879494  0.58977156  0.39516013  1  0  0.283763  0  0.930551  0  0  0.260741  0  1.00965  0  0  0.269158  0  1.001969  0  0  0.29257  0.254625  0  1.015402  0
+H  H6  1  0.68878436  0.58978818  0.10482786  1  0  0.283717  0  0.930617  0  0  0.26075  0  1.009622  0  0  0.269162  0  1.001956  0  0  0.292615  0.254634  0  1.01537  0
+H  H7  1  0.81122671  0.41021158  0.60483217  1  0  0.283648  0  0.930732  0  0  0.260817  0  1.009695  0  0  0.269199  0  1.002021  0  0  0.29261  0.254702  0  1.015439  0
+H  H8  1  0.96409767  0.92401603  0.88716704  1  0  0.281965  0  0.922843  0  0  0.260488  0  0.999163  0  0  0.267882  0  0.994056  0  0  0.294277  0.255139  0  1.003034  0
+H  H9  1  0.53590731  0.07597815  0.38716707  1  0  0.28197  0  0.922813  0  0  0.260487  0  0.999138  0  0  0.267881  0  0.99403  0  0  0.294284  0.255142  0  1.003004  0
+H  H10  1  0.03591427  0.07598022  0.11283157  1  0  0.282081  0  0.922839  0  0  0.260614  0  0.999094  0  0  0.268002  0  0.993992  0  0  0.294367  0.255278  0  1.002961  0
+H  H11  1  0.46409515  0.92402467  0.61283715  1  0  0.281916  0  0.922852  0  0  0.260416  0  0.999155  0  0  0.267809  0  0.994046  0  0  0.294291  0.255075  0  1.003013  0
+H  H12  1  0.26584537  0.92759084  0.76392710  1  0  0.074424  0  0.951599  0  0  0.088222  0  1.013356  0  0  0.088374  0  1.014262  0  0  0.103079  0.087988  0  1.012847  0
+H  H13  1  0.23415993  0.07240620  0.26392825  1  0  0.074452  0  0.951487  0  0  0.088255  0  1.013253  0  0  0.08841  0  1.014154  0  0  0.103085  0.08802  0  1.012748  0
+H  H14  1  0.73419075  0.07241057  0.23608203  1  0  0.074378  0  0.951537  0  0  0.088162  0  1.013301  0  0  0.088315  0  1.014205  0  0  0.103027  0.087926  0  1.012794  0
+H  H15  1  0.76581583  0.92760192  0.73609208  1  0  0.074362  0  0.951486  0  0  0.08811  0  1.013311  0  0  0.088266  0  1.014211  0  0  0.103013  0.087879  0  1.012803  0
+H  H16  1  0.35193097  0.91788403  0.88215001  1  0  0.067466  0  0.953225  0  0  0.0775  0  1.023576  0  0  0.077824  0  1.024738  0  0  0.09008  0.077174  0  1.022824  0
+H  H17  1  0.14806828  0.08210983  0.38215133  1  0  0.067506  0  0.953202  0  0  0.077529  0  1.023576  0  0  0.077857  0  1.024733  0  0  0.090085  0.077202  0  1.022826  0
+H  H18  1  0.64809626  0.08214226  0.11785911  1  0  0.067435  0  0.953069  0  0  0.077505  0  1.023355  0  0  0.077831  0  1.024515  0  0  0.090071  0.077172  0  1.022613  0
+H  H19  1  0.85191270  0.91785510  0.61786760  1  0  0.067506  0  0.952989  0  0  0.077565  0  1.023303  0  0  0.077892  0  1.024462  0  0  0.090079  0.07724  0  1.022551  0
+H  H20  1  0.56196585  0.19740083  0.84480183  1  0  0.074492  0  0.956125  0  0  0.089435  0  1.01993  0  0  0.089782  0  1.020857  0  0  0.096087  0.089058  0  1.019445  0
+H  H21  1  0.93803464  0.80259262  0.34479907  1  0  0.074487  0  0.956116  0  0  0.089452  0  1.019914  0  0  0.089803  0  1.020841  0  0  0.096101  0.089074  0  1.019433  0
+H  H22  1  0.43803956  0.80263207  0.15519398  1  0  0.07469  0  0.955925  0  0  0.089574  0  1.019756  0  0  0.089922  0  1.020684  0  0  0.096191  0.089194  0  1.019272  0
+H  H23  1  0.06196792  0.19737225  0.65519954  1  0  0.074644  0  0.955959  0  0  0.089546  0  1.019734  0  0  0.089893  0  1.020662  0  0  0.096149  0.089167  0  1.019251  0
+H  H24  1  0.39010094  0.23727690  0.75184688  1  0  0.065155  0  0.948358  0  0  0.076571  0  1.017295  0  0  0.076318  0  1.018695  0  0  0.098372  0.076599  0  1.016456  0
+H  H25  1  0.10990286  0.76271994  0.25184503  1  0  0.06513  0  0.948307  0  0  0.076574  0  1.017252  0  0  0.076322  0  1.018654  0  0  0.098364  0.076598  0  1.016414  0
+H  H26  1  0.60989352  0.76271679  0.24814472  1  0  0.065267  0  0.948434  0  0  0.07666  0  1.017332  0  0  0.07641  0  1.018729  0  0  0.098405  0.076685  0  1.016494  0
+H  H27  1  0.89010761  0.23729201  0.74814658  1  0  0.06519  0  0.948393  0  0  0.076543  0  1.017308  0  0  0.076286  0  1.018708  0  0  0.098377  0.076574  0  1.016466  0
+C  C28  1  0.27969990  0.99629043  0.83112829  1  0  0.029655  0  3.582334  0  0  -0.023852  0  3.831736  0  0  -0.019947  0  3.842514  0  0  -0.059896  -0.026311  0  3.82433  0
+C  C29  1  0.22030466  0.00370515  0.33113119  1  0  0.029543  0  3.582228  0  0  -0.023973  0  3.831727  0  0  -0.020064  0  3.842504  0  0  -0.059915  -0.026428  0  3.82432  0
+C  C30  1  0.72032749  0.00371362  0.16887452  1  0  0.029721  0  3.582074  0  0  -0.023759  0  3.831441  0  0  -0.019849  0  3.842215  0  0  -0.059815  -0.026219  0  3.824055  0
+C  C31  1  0.77967235  0.99629381  0.66888214  1  0  0.029559  0  3.581971  0  0  -0.02395  0  3.831359  0  0  -0.020043  0  3.842129  0  0  -0.059823  -0.026401  0  3.823949  0
+C  C32  1  0.59367248  0.61678449  0.78333414  1  0  0.290745  0  3.928587  0  0  0.282009  0  4.215987  0  0  0.299562  0  4.231488  0  0  0.14584  0.270196  0  4.205517  0
+C  C33  1  0.90630488  0.38322236  0.28332559  1  0  0.290516  0  3.928047  0  0  0.281767  0  4.215478  0  0  0.299331  0  4.230974  0  0  0.145807  0.269955  0  4.20501  0
+C  C34  1  0.40629423  0.38320927  0.21666378  1  0  0.290474  0  3.928016  0  0  0.281748  0  4.215456  0  0  0.299308  0  4.230963  0  0  0.145694  0.269929  0  4.204984  0
+C  C35  1  0.09369427  0.61678700  0.71666882  1  0  0.290471  0  3.927373  0  0  0.281742  0  4.214834  0  0  0.299304  0  4.230333  0  0  0.145715  0.269924  0  4.204366  0
+C  C36  1  0.08847310  0.18613699  0.90341536  1  0  0.441722  0  3.802232  0  0  0.398196  0  4.09495  0  0  0.425239  0  4.10024  0  0  0.238703  0.379993  0  4.090776  0
+C  C37  1  0.41152119  0.81385594  0.40341621  1  0  0.441745  0  3.802275  0  0  0.398205  0  4.095005  0  0  0.425254  0  4.100275  0  0  0.238674  0.38001  0  4.090815  0
+C  C38  1  0.91152015  0.81387370  0.09657975  1  0  0.441687  0  3.802452  0  0  0.3981  0  4.095279  0  0  0.425148  0  4.100563  0  0  0.238642  0.379907  0  4.091104  0
+C  C39  1  0.58848786  0.18612592  0.59658521  1  0  0.441797  0  3.802328  0  0  0.398212  0  4.095156  0  0  0.425264  0  4.100426  0  0  0.238685  0.380015  0  4.090972  0
+C  C40  1  0.39790842  0.18427049  0.82302173  1  0  0.038506  0  3.575261  0  0  -0.015855  0  3.823686  0  0  -0.012301  0  3.835729  0  0  -0.056747  -0.018086  0  3.815499  0
+C  C41  1  0.10209436  0.81572365  0.32302088  1  0  0.038625  0  3.575083  0  0  -0.015794  0  3.823555  0  0  -0.01225  0  3.835611  0  0  -0.056734  -0.018028  0  3.815371  0
+C  C42  1  0.60209536  0.81573886  0.17697829  1  0  0.038055  0  3.57553  0  0  -0.016197  0  3.823877  0  0  -0.012632  0  3.835895  0  0  -0.05694  -0.018435  0  3.8157  0
+C  C43  1  0.89791472  0.18426607  0.67698334  1  0  0.0383  0  3.575272  0  0  -0.01583  0  3.82346  0  0  -0.012257  0  3.835461  0  0  -0.056819  -0.018065  0  3.815282  0
+S  S44  1  0.88893769  0.25993878  0.96145019  1  0  -0.382622  0  2.500238  0  0  -0.372031  0  2.946829  0  0  -0.376505  0  2.9186  0  0  -0.203412  -0.369461  0  2.965499  0
+S  S45  1  0.61105987  0.74005931  0.46145452  1  0  -0.382699  0  2.5002  0  0  -0.372046  0  2.946693  0  0  -0.376531  0  2.918471  0  0  -0.203434  -0.36949  0  2.965364  0
+S  S46  1  0.11105962  0.74006144  0.03854141  1  0  -0.382742  0  2.500283  0  0  -0.372034  0  2.946744  0  0  -0.376515  0  2.918518  0  0  -0.203448  -0.369468  0  2.965404  0
+S  S47  1  0.38895234  0.25993824  0.53854900  1  0  -0.382712  0  2.500272  0  0  -0.37201  0  2.946742  0  0  -0.376499  0  2.918522  0  0  -0.203437  -0.369446  0  2.965409  0
+S  S48  1  0.62248932  0.65837840  0.89582715  1  0  -0.330133  0  2.383914  0  0  -0.302631  0  2.758032  0  0  -0.312355  0  2.742811  0  0  -0.16322  -0.296513  0  2.768483  0
+S  S49  1  0.87749743  0.34162513  0.39581701  1  0  -0.329992  0  2.383949  0  0  -0.302509  0  2.75815  0  0  -0.312249  0  2.742939  0  0  -0.163183  -0.2964  0  2.768608  0
+S  S50  1  0.37747998  0.34162058  0.10417356  1  0  -0.329962  0  2.384074  0  0  -0.302517  0  2.758254  0  0  -0.31225  0  2.743046  0  0  -0.16317  -0.296411  0  2.768714  0
+S  S51  1  0.12250782  0.65836852  0.60417109  1  0  -0.330026  0  2.383761  0  0  -0.302588  0  2.757973  0  0  -0.312317  0  2.742745  0  0  -0.163218  -0.29647  0  2.768432  0
+N  N52  1  0.27905045  0.27768018  0.88724907  1  0  -0.385984  0  3.304608  0  0  -0.31896  0  3.541302  0  0  -0.338441  0  3.550078  0  0  -0.416781  -0.305938  0  3.535439  0
+N  N53  1  0.22095111  0.72231769  0.38724685  1  0  -0.385948  0  3.304788  0  0  -0.318848  0  3.541556  0  0  -0.338323  0  3.550325  0  0  -0.416692  -0.30583  0  3.535686  0
+N  N54  1  0.72094358  0.72233443  0.11274113  1  0  -0.3857  0  3.304554  0  0  -0.318697  0  3.541382  0  0  -0.338177  0  3.550157  0  0  -0.416722  -0.305685  0  3.535521  0
+N  N55  1  0.77907595  0.27766936  0.61274545  1  0  -0.385772  0  3.304545  0  0  -0.318995  0  3.541209  0  0  -0.338424  0  3.550039  0  0  -0.416769  -0.305974  0  3.535348  0
+N  N56  1  0.07435307  0.02539765  0.86533239  1  0  -0.3955  0  3.274504  0  0  -0.32886  0  3.512936  0  0  -0.349279  0  3.523577  0  0  -0.416132  -0.315069  0  3.50556  0
+N  N57  1  0.42565010  0.97459984  0.36533481  1  0  -0.395598  0  3.274407  0  0  -0.328936  0  3.512858  0  0  -0.34936  0  3.523493  0  0  -0.416166  -0.315121  0  3.505399  0
+N  N58  1  0.92566356  0.97461428  0.13466412  1  0  -0.395572  0  3.274617  0  0  -0.32892  0  3.513088  0  0  -0.349343  0  3.523742  0  0  -0.416132  -0.315095  0  3.505583  0
+N  N59  1  0.57434410  0.02539254  0.63467011  1  0  -0.395353  0  3.274504  0  0  -0.328653  0  3.513005  0  0  -0.349069  0  3.523638  0  0  -0.416095  -0.314861  0  3.505586  0
+N  N60  1  0.57242131  0.58845701  0.70213687  1  0  -0.485639  0  3.106261  0  0  -0.43759  0  3.422913  0  0  -0.450467  0  3.424819  0  0  -0.430063  -0.429426  0  3.421414  0
+N  N61  1  0.92754913  0.41155108  0.20212425  1  0  -0.485518  0  3.105619  0  0  -0.437501  0  3.422344  0  0  -0.45035  0  3.424184  0  0  -0.430063  -0.429342  0  3.420844  0
+N  N62  1  0.42754642  0.41153413  0.29787926  1  0  -0.485588  0  3.105634  0  0  -0.437527  0  3.422269  0  0  -0.450412  0  3.424189  0  0  -0.430034  -0.42936  0  3.42076  0
+N  N63  1  0.07242997  0.58845834  0.79788277  1  0  -0.485542  0  3.105452  0  0  -0.437505  0  3.422151  0  0  -0.450354  0  3.424001  0  0  -0.430004  -0.429342  0  3.420652  0

qmof_database/relaxed_structures/qmof-56d364d.cif

@@ -0,0 +1,125 @@
+# generated using pymatgen
+data_CuH18(C9N5)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.26656700
+_cell_length_b   9.09483160
+_cell_length_c   12.77391033
+_cell_angle_alpha   89.99905037
+_cell_angle_beta   90.00135608
+_cell_angle_gamma   106.69075490
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH18(C9N5)2
+_chemical_formula_sum   'Cu2 H36 C36 N20'
+_cell_volume   919.91937363
+_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  0.99999903  0.49999887  0.49999882  1  0.768455  0.697671  -0.643935  2.33672  -0.47
+Cu  Cu1  1  0.99999450  0.99999692  0.00000409  1  0.76849  0.697633  -0.643906  2.336786  -0.47
+H  H2  1  0.34006603  0.75481920  0.43974759  1  0.103041  0.116233  0.000357  1.021365  0.0
+H  H3  1  0.34007012  0.25482086  0.06026299  1  0.103056  0.11622  0.000357  1.021436  0.0
+H  H4  1  0.65993289  0.24517597  0.56025257  1  0.103046  0.116269  0.000357  1.02136  0.0
+H  H5  1  0.65992166  0.74517087  0.93974108  1  0.103066  0.116238  0.000357  1.02143  0.0
+H  H6  1  0.27528040  0.80378058  0.56261129  1  0.103007  0.112705  0.000311  0.982682  0.0
+H  H7  1  0.27527449  0.30377198  0.93739690  1  0.103002  0.112668  0.00031  0.982715  0.0
+H  H8  1  0.72472336  0.19621460  0.43738651  1  0.103002  0.112678  0.00031  0.982728  0.0
+H  H9  1  0.72471608  0.69621974  0.06260716  1  0.103007  0.112707  0.00031  0.982752  0.0
+H  H10  1  0.44589413  0.03017500  0.38919495  1  0.089721  0.08601  3.6e-05  0.99202  0.0
+H  H11  1  0.44589408  0.53017827  0.11079955  1  0.089711  0.086022  3.6e-05  0.992033  0.0
+H  H12  1  0.55410976  0.96981674  0.61080129  1  0.089709  0.08607  3.6e-05  0.99204  0.0
+H  H13  1  0.55410013  0.46981345  0.88919747  1  0.089709  0.086019  3.7e-05  0.991897  0.0
+H  H14  1  0.36547922  0.08614611  0.50599770  1  0.085524  0.077575  -0.000114  1.033358  0.0
+H  H15  1  0.36547215  0.58614019  0.99399723  1  0.08551  0.077574  -0.000114  1.033364  0.0
+H  H16  1  0.63452320  0.91385252  0.49400245  1  0.085495  0.077546  -0.000114  1.033414  0.0
+H  H17  1  0.63452314  0.41385498  0.00600449  1  0.085495  0.077536  -0.000114  1.033404  0.0
+H  H18  1  0.14610707  0.04343451  0.36266272  1  0.314336  0.290328  -0.00169  0.988696  -0.001
+H  H19  1  0.14610680  0.54342248  0.13734817  1  0.314305  0.290285  -0.00169  0.988815  -0.001
+H  H20  1  0.85390190  0.95656183  0.63733587  1  0.31431  0.290317  -0.001689  0.988717  -0.001
+H  H21  1  0.85388957  0.45657614  0.86265120  1  0.314326  0.290274  -0.00169  0.988767  -0.001
+H  H22  1  0.83788910  0.04620711  0.25916876  1  0.101356  0.115619  -0.000182  1.039566  0.0
+H  H23  1  0.83788590  0.54616598  0.24084878  1  0.101349  0.115566  -0.000182  1.039816  0.0
+H  H24  1  0.16212154  0.95379842  0.74082592  1  0.101361  0.11568  -0.000182  1.039501  0.0
+H  H25  1  0.16211564  0.45384526  0.75914824  1  0.101348  0.115531  -0.000181  1.039878  0.0
+H  H26  1  0.54115595  0.87701183  0.23513604  1  0.093821  0.089183  -0.000316  1.05246  0.0
+H  H27  1  0.54116365  0.37695880  0.26487461  1  0.093753  0.089194  -0.000316  1.052523  0.0
+H  H28  1  0.45884913  0.12299139  0.76485707  1  0.093823  0.089107  -0.000316  1.052525  0.0
+H  H29  1  0.45883512  0.62305129  0.73512946  1  0.093789  0.089269  -0.000316  1.052539  0.0
+H  H30  1  0.44489672  0.62423767  0.31844958  1  0.096998  0.100008  -0.000285  1.040623  0.0
+H  H31  1  0.44488614  0.12419389  0.18154614  1  0.096969  0.099865  -0.000285  1.040495  0.0
+H  H32  1  0.55511114  0.37576670  0.68154666  1  0.096981  0.099965  -0.000285  1.04058  0.0
+H  H33  1  0.55510151  0.87581160  0.81846184  1  0.096958  0.099817  -0.000285  1.040609  0.0
+H  H34  1  0.64267291  0.52200765  0.42642333  1  0.105208  0.114003  0.000113  1.005811  0.0
+H  H35  1  0.64267938  0.02199993  0.07356018  1  0.105165  0.113899  0.000113  1.005859  0.0
+H  H36  1  0.35733240  0.47800016  0.57357290  1  0.105176  0.113979  0.000113  1.005834  0.0
+H  H37  1  0.35731166  0.97800097  0.92645015  1  0.105136  0.113873  0.000113  1.005901  0.0
+C  C38  1  0.29116920  0.84039473  0.47995836  1  -0.15318  -0.260081  7.6e-05  3.970327  0.0
+C  C39  1  0.29116864  0.34039009  0.02004655  1  -0.153189  -0.25992  7.6e-05  3.970334  0.0
+C  C40  1  0.70883698  0.15960046  0.52004180  1  -0.153207  -0.260078  7.7e-05  3.970338  0.0
+C  C41  1  0.70882907  0.65960508  0.97995674  1  -0.153195  -0.260004  7.7e-05  3.970554  0.0
+C  C42  1  0.41810990  0.99865987  0.47190839  1  -0.166247  -0.128556  -7.1e-05  3.929113  0.0
+C  C43  1  0.41810753  0.49865626  0.02808797  1  -0.166245  -0.128621  -7.1e-05  3.929187  0.0
+C  C44  1  0.58189108  0.00133416  0.52808863  1  -0.166204  -0.128613  -7e-05  3.929152  0.0
+C  C45  1  0.58188740  0.50133776  0.97191296  1  -0.166149  -0.128503  -7e-05  3.929015  0.0
+C  C46  1  0.12060558  0.82552584  0.43659297  1  0.242449  0.393314  0.000589  3.913384  0.0
+C  C47  1  0.12060591  0.32552286  0.06340636  1  0.242384  0.393269  0.000587  3.913391  0.0
+C  C48  1  0.87940205  0.17447394  0.56340640  1  0.242469  0.39341  0.000589  3.913677  0.0
+C  C49  1  0.87938889  0.67447461  0.93659614  1  0.24234  0.393101  0.000586  3.913599  0.0
+C  C50  1  0.85140588  0.72669055  0.39974121  1  0.081323  0.128284  -0.001475  4.082207  -0.002
+C  C51  1  0.85140377  0.22667553  0.10025091  1  0.08118  0.128231  -0.001475  4.082313  -0.002
+C  C52  1  0.14859825  0.27330578  0.60025268  1  0.081305  0.128362  -0.001476  4.082023  -0.002
+C  C53  1  0.14858449  0.77332421  0.89975002  1  0.081086  0.12817  -0.001476  4.082245  -0.002
+C  C54  1  0.90433998  0.87479051  0.35441241  1  0.091477  0.147912  -0.00228  4.018278  -0.002
+C  C55  1  0.90433668  0.37477022  0.14558895  1  0.091545  0.148015  -0.00228  4.018656  -0.002
+C  C56  1  0.09566414  0.12520583  0.64558226  1  0.09148  0.147865  -0.00228  4.018461  -0.002
+C  C57  1  0.09565509  0.62523297  0.85440808  1  0.091635  0.148037  -0.00228  4.018405  -0.002
+C  C58  1  0.79562013  0.93290386  0.29462610  1  -0.097363  -0.171134  -0.000259  3.995497  0.0
+C  C59  1  0.79561888  0.43286777  0.20538152  1  -0.097433  -0.171254  -0.000258  3.996106  0.0
+C  C60  1  0.20439269  0.06709707  0.70536623  1  -0.097394  -0.171277  -0.000258  3.995568  0.0
+C  C61  1  0.20437468  0.56714116  0.79461394  1  -0.097522  -0.171361  -0.000258  3.995982  0.0
+C  C62  1  0.63115396  0.83808475  0.28180787  1  -0.100616  -0.092723  -0.000213  4.028739  0.0
+C  C63  1  0.63115554  0.33804847  0.21819601  1  -0.100479  -0.092718  -0.000213  4.028608  0.0
+C  C64  1  0.36885861  0.16192307  0.71818524  1  -0.100628  -0.092632  -0.000212  4.028812  0.0
+C  C65  1  0.36883996  0.66196276  0.78180650  1  -0.100571  -0.092834  -0.000213  4.028827  0.0
+C  C66  1  0.57598113  0.69220439  0.32917438  1  -0.10086  -0.09687  2e-05  4.020046  0.0
+C  C67  1  0.57597780  0.19217340  0.17081628  1  -0.100766  -0.096534  2e-05  4.019709  0.0
+C  C68  1  0.42402964  0.30779769  0.67081716  1  -0.100831  -0.096769  1.9e-05  4.02004  0.0
+C  C69  1  0.42401567  0.80782750  0.82919405  1  -0.100775  -0.096546  1.9e-05  4.019929  0.0
+C  C70  1  0.68437622  0.63492110  0.38980382  1  -0.095761  -0.168124  -0.000122  4.004659  0.0
+C  C71  1  0.68437588  0.13491053  0.11018762  1  -0.095748  -0.16817  -0.000122  4.004969  0.0
+C  C72  1  0.31563259  0.36509015  0.61019712  1  -0.095729  -0.168154  -0.000122  4.004661  0.0
+C  C73  1  0.31561552  0.86509152  0.88981958  1  -0.095633  -0.168011  -0.000122  4.00474  0.0
+N  N74  1  0.84996942  0.51617212  0.62260451  1  -0.301534  -0.513291  -0.051955  2.983174  -0.064
+N  N75  1  0.84997901  0.01617363  0.87738771  1  -0.30148  -0.513171  -0.051942  2.983609  -0.064
+N  N76  1  0.15002842  0.48381961  0.37739017  1  -0.301347  -0.512883  -0.051907  2.983826  -0.064
+N  N77  1  0.15001556  0.98381924  0.12262184  1  -0.301305  -0.512903  -0.051902  2.983951  -0.064
+N  N78  1  0.81580574  0.63241418  0.64358930  1  0.078753  0.418912  0.000681  4.494256  0.003
+N  N79  1  0.81582447  0.13241258  0.85640258  1  0.078685  0.418747  0.000687  4.494442  0.003
+N  N80  1  0.18419218  0.36759705  0.35641163  1  0.078666  0.418604  0.000695  4.494415  0.003
+N  N81  1  0.18417079  0.86759406  0.14360462  1  0.07868  0.418708  0.000695  4.494705  0.003
+N  N82  1  0.77763359  0.74239907  0.66786753  1  -0.198814  -0.394123  -0.068622  2.632161  -0.073
+N  N83  1  0.77765879  0.24240931  0.83212012  1  -0.19886  -0.394078  -0.068647  2.631812  -0.073
+N  N84  1  0.22237658  0.25759727  0.33212871  1  -0.198998  -0.394274  -0.068666  2.631483  -0.073
+N  N85  1  0.22234618  0.75758587  0.16788630  1  -0.199073  -0.394382  -0.068673  2.631705  -0.073
+N  N86  1  0.07336377  0.93371880  0.38073750  1  -0.369177  -0.303403  -0.00307  3.557055  -0.004
+N  N87  1  0.07336143  0.43370465  0.11926766  1  -0.369123  -0.303417  -0.00307  3.557311  -0.004
+N  N88  1  0.92664022  0.06628097  0.61926109  1  -0.369201  -0.303528  -0.003069  3.557417  -0.004
+N  N89  1  0.92663095  0.56629281  0.88073171  1  -0.369134  -0.303337  -0.00307  3.557181  -0.004
+N  N90  1  0.99015651  0.69947386  0.44841508  1  -0.387644  -0.410564  -0.049582  3.589975  -0.06
+N  N91  1  0.99015598  0.19947334  0.05157479  1  -0.387531  -0.410458  -0.04958  3.589992  -0.06
+N  N92  1  0.00985026  0.30052706  0.55157881  1  -0.387572  -0.410521  -0.049571  3.589977  -0.06
+N  N93  1  0.00983931  0.80052183  0.94843241  1  -0.387452  -0.41026  -0.049571  3.589881  -0.06

qmof_database/relaxed_structures/qmof-5811114.cif

@@ -0,0 +1,143 @@
+# generated using pymatgen
+data_FePH8C8N3O4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.13810574
+_cell_length_b   11.02826831
+_cell_length_c   12.96102606
+_cell_angle_alpha   109.19924824
+_cell_angle_beta   90.00101427
+_cell_angle_gamma   89.99940182
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   FePH8C8N3O4
+_chemical_formula_sum   'Fe4 P4 H32 C32 N12 O16'
+_cell_volume   963.55560226
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_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  0.95539062  0.01219291  0.79274976  1  1.081146  3.870847  2.045391  3.622  0.951319  3.846834  2.545533  3.61  1.017862  3.875178  2.469364  3.673  0.692839  0.900881  3.822017  2.600351  3.553
+Fe  Fe1  1  0.45538745  0.98780685  0.70724734  1  1.081103  3.870844  2.045185  3.622  0.951319  3.846863  2.545349  3.61  1.01788  3.875209  2.469167  3.673  0.692843  0.900872  3.822018  2.60018  3.553
+Fe  Fe2  1  0.04460946  0.98780616  0.20724592  1  1.081099  3.870858  2.045463  3.622  0.951252  3.846844  2.545642  3.61  1.017794  3.875186  2.469473  3.673  0.692825  0.900824  3.822018  2.600424  3.553
+Fe  Fe3  1  0.54461263  0.01219509  0.29275455  1  1.081214  3.870894  2.045235  3.622  0.951303  3.846871  2.54541  3.61  1.017856  3.875213  2.469214  3.673  0.692817  0.900855  3.822031  2.600212  3.553
+P  P4  1  0.78910696  0.79433713  0.56699599  1  1.461109  0.006163  4.906644  0.008  1.298475  0.009581  5.411079  0.012  1.352918  0.006958  5.373135  0.01  0.340503  1.259856  0.01206  5.43514  0.013
+P  P5  1  0.28910949  0.20565839  0.93300290  1  1.461013  0.006163  4.906669  0.008  1.298454  0.009582  5.410991  0.012  1.352896  0.006957  5.37305  0.01  0.340411  1.259809  0.012062  5.435081  0.013
+P  P6  1  0.21089032  0.20566194  0.43300431  1  1.461047  0.006163  4.9067  0.008  1.298454  0.009582  5.411028  0.012  1.352893  0.006957  5.37309  0.01  0.340434  1.259815  0.012062  5.435121  0.013
+P  P7  1  0.71088498  0.79433876  0.06699609  1  1.46106  0.006162  4.906729  0.008  1.298474  0.009581  5.411041  0.012  1.352914  0.006958  5.373101  0.01  0.340426  1.259824  0.012062  5.435136  0.013
+H  H8  1  0.91623660  0.70963984  0.74325429  1  0.088344  -0.000404  0.991115  0.0  0.09718  -0.000338  1.057403  0.0  0.099253  -0.000367  1.056978  0.0  0.104078  0.095535  -0.000283  1.057912  0.0
+H  H9  1  0.41623217  0.29035428  0.75674701  1  0.08836  -0.000403  0.991097  0.0  0.097192  -0.000338  1.05738  0.0  0.099266  -0.000367  1.05695  0.0  0.104092  0.09555  -0.000283  1.057887  0.0
+H  H10  1  0.08376207  0.29036306  0.25674555  1  0.088282  -0.000402  0.991242  0.0  0.097144  -0.000338  1.057497  0.0  0.09922  -0.000367  1.057062  0.0  0.10406  0.095498  -0.000283  1.058008  0.0
+H  H11  1  0.58376230  0.70964286  0.24325584  1  0.08835  -0.000401  0.991016  0.0  0.097123  -0.000338  1.057384  0.0  0.099198  -0.000367  1.056951  0.0  0.104084  0.095478  -0.000283  1.057888  0.0
+H  H12  1  0.90860931  0.50087388  0.77524856  1  0.095373  -2e-05  0.977395  0.0  0.106906  -2.2e-05  1.039575  0.0  0.109532  2e-06  1.038551  0.0  0.103733  0.104971  -7.8e-05  1.040545  0.0
+H  H13  1  0.40860892  0.49912123  0.72475371  1  0.095241  -2e-05  0.977446  0.0  0.106794  -2.2e-05  1.039608  0.0  0.10942  2e-06  1.038588  0.0  0.103712  0.104857  -7.8e-05  1.04058  0.0
+H  H14  1  0.09138656  0.49912710  0.22475151  1  0.095292  -2.1e-05  0.977399  0.0  0.106821  -2.2e-05  1.039594  0.0  0.109447  2e-06  1.038568  0.0  0.103692  0.104885  -7.8e-05  1.040562  0.0
+H  H15  1  0.59138135  0.50087495  0.27524887  1  0.095383  -2.1e-05  0.977372  0.0  0.106914  -2.2e-05  1.039556  0.0  0.109542  2e-06  1.03853  0.0  0.103723  0.104975  -7.8e-05  1.040529  0.0
+H  H16  1  0.68532228  0.32083766  0.45165367  1  0.123136  -0.000342  0.950372  0.0  0.130313  -0.000401  1.014603  0.0  0.133643  -0.000394  1.013193  0.0  0.110288  0.12776  -0.000419  1.015956  0.0
+H  H17  1  0.18532320  0.67915927  0.04834466  1  0.123202  -0.000342  0.95033  0.0  0.130391  -0.000401  1.014554  0.0  0.133719  -0.000394  1.013147  0.0  0.110316  0.127838  -0.000419  1.015903  0.0
+H  H18  1  0.31468620  0.67916332  0.54834409  1  0.123144  -0.000343  0.95033  0.0  0.130365  -0.000401  1.014523  0.0  0.133694  -0.000394  1.013114  0.0  0.110277  0.12781  -0.000419  1.01588  0.0
+H  H19  1  0.81468388  0.32084266  0.95166031  1  0.12309  -0.000343  0.950404  0.0  0.130334  -0.000401  1.014573  0.0  0.133662  -0.000394  1.013166  0.0  0.110267  0.127783  -0.000419  1.015927  0.0
+H  H20  1  0.70284854  0.53140024  0.41916587  1  0.080151  -6.3e-05  0.979265  0.0  0.089831  2.5e-05  1.044723  0.0  0.09239  2.2e-05  1.043529  0.0  0.097451  0.087935  1.7e-05  1.045707  0.0
+H  H21  1  0.20284266  0.46859760  0.08083366  1  0.080174  -6.2e-05  0.979243  0.0  0.089846  2.5e-05  1.044704  0.0  0.092406  2.2e-05  1.043506  0.0  0.097458  0.087949  1.7e-05  1.045686  0.0
+H  H22  1  0.29715434  0.46860266  0.58083474  1  0.080161  -6.1e-05  0.979206  0.0  0.089809  2.6e-05  1.044705  0.0  0.092363  2.2e-05  1.043516  0.0  0.097429  0.087914  1.7e-05  1.04569  0.0
+H  H23  1  0.79715881  0.53140434  0.91917054  1  0.080196  -6.1e-05  0.979255  0.0  0.089863  2.6e-05  1.044722  0.0  0.092421  2.2e-05  1.043527  0.0  0.09745  0.087967  1.7e-05  1.045707  0.0
+H  H24  1  0.51675641  0.20111854  0.55883538  1  0.127205  -0.000414  0.965709  0.0  0.133576  -0.00034  1.027957  0.0  0.137403  -0.000408  1.023768  0.0  0.148836  0.130412  -0.000253  1.031389  0.0
+H  H25  1  0.01676231  0.79888077  0.94116189  1  0.127157  -0.000414  0.965662  0.0  0.13352  -0.00034  1.027927  0.0  0.137349  -0.000407  1.023731  0.0  0.148816  0.130354  -0.000253  1.031363  0.0
+H  H26  1  0.48324226  0.79888149  0.44116210  1  0.127111  -0.000414  0.96558  0.0  0.133503  -0.00034  1.027845  0.0  0.137328  -0.000408  1.023664  0.0  0.148814  0.130339  -0.000253  1.031282  0.0
+H  H27  1  0.98323637  0.20111829  0.05883919  1  0.127152  -0.000414  0.965693  0.0  0.133525  -0.00034  1.027942  0.0  0.137353  -0.000408  1.023751  0.0  0.148833  0.130366  -0.000253  1.031377  0.0
+H  H28  1  0.01896552  0.28908921  0.74383558  1  0.120923  -5.6e-05  0.92982  0.001  0.129484  -0.000156  0.991501  0.0  0.132209  -0.000144  0.988546  0.0  0.148043  0.127039  -0.000232  0.994405  0.0
+H  H29  1  0.51896053  0.71090528  0.75616577  1  0.12095  -5.6e-05  0.929789  0.001  0.129505  -0.000156  0.991486  0.0  0.132247  -0.000144  0.98851  0.0  0.148052  0.127056  -0.000232  0.994394  0.0
+H  H30  1  0.98103456  0.71091081  0.25616037  1  0.120867  -5.6e-05  0.929847  0.001  0.129446  -0.000156  0.991535  0.0  0.132155  -0.000144  0.988599  0.0  0.14802  0.126998  -0.000233  0.99444  0.0
+H  H31  1  0.48103814  0.28909282  0.24383504  1  0.120923  -5.6e-05  0.929862  0.001  0.129482  -0.000156  0.991536  0.0  0.13221  -0.000144  0.988577  0.0  0.148035  0.127035  -0.000232  0.994442  0.0
+H  H32  1  0.62306855  0.03892537  0.89387695  1  0.436637  -0.00034  0.861704  0.0  0.405581  0.00022  0.925072  0.0  0.416768  -4.6e-05  0.908767  0.0  0.294694  0.397734  0.000479  0.936439  0.0
+H  H33  1  0.12306399  0.96107454  0.60612232  1  0.436618  -0.000339  0.861719  0.0  0.405569  0.00022  0.925071  0.0  0.416759  -4.6e-05  0.908763  0.0  0.294702  0.397725  0.000479  0.936435  0.0
+H  H34  1  0.37693292  0.96107177  0.10612513  1  0.43662  -0.00034  0.861726  0.0  0.405572  0.00022  0.925085  0.0  0.416751  -4.6e-05  0.908792  0.0  0.294654  0.397724  0.000479  0.936455  0.0
+H  H35  1  0.87693748  0.03892356  0.39387541  1  0.436622  -0.00034  0.861721  0.0  0.405549  0.00022  0.925098  0.0  0.416755  -4.6e-05  0.90877  0.0  0.294689  0.397703  0.000479  0.936464  0.0
+H  H36  1  0.71607255  0.91001205  0.91345211  1  0.446926  0.000179  0.852841  0.001  0.41444  0.000325  0.917793  0.001  0.425959  0.000147  0.90159  0.001  0.289532  0.406247  0.000503  0.929204  0.001
+H  H37  1  0.21606873  0.08998563  0.58654436  1  0.446974  0.000179  0.852802  0.001  0.414484  0.000324  0.917748  0.001  0.426017  0.000147  0.901528  0.001  0.28955  0.406292  0.000503  0.929159  0.001
+H  H38  1  0.28392892  0.08998317  0.08654712  1  0.446929  0.000179  0.852852  0.001  0.414451  0.000325  0.917788  0.001  0.425969  0.000147  0.901586  0.001  0.289535  0.406259  0.000503  0.929198  0.001
+H  H39  1  0.78393415  0.91001535  0.41345263  1  0.446991  0.000179  0.852786  0.001  0.414488  0.000324  0.917754  0.001  0.426018  0.000147  0.901537  0.001  0.289555  0.406295  0.000503  0.929166  0.001
+C  C40  1  0.80901567  0.63517689  0.57898604  1  -0.228482  0.000409  3.745478  0.002  -0.188862  0.000883  3.984735  0.002  -0.197613  0.000331  4.005499  0.001  -0.023915  -0.183686  0.001467  3.971633  0.003
+C  C41  1  0.30901247  0.36482143  0.92101461  1  -0.228447  0.000421  3.745376  0.002  -0.188863  0.000882  3.984649  0.002  -0.197616  0.000332  4.00541  0.001  -0.023913  -0.183684  0.001468  3.971553  0.003
+C  C42  1  0.19099141  0.36482409  0.42101171  1  -0.228602  0.000435  3.745457  0.002  -0.18894  0.000884  3.984644  0.002  -0.197694  0.000331  4.005414  0.001  -0.023957  -0.183763  0.001467  3.971547  0.003
+C  C43  1  0.69098901  0.63517763  0.07898955  1  -0.228466  0.00044  3.745397  0.002  -0.188827  0.000883  3.984605  0.002  -0.197582  0.000331  4.005376  0.001  -0.023913  -0.183647  0.001468  3.971501  0.003
+C  C44  1  0.86914953  0.62443779  0.67856346  1  -0.031617  0.001171  3.76492  0.002  -0.054097  0.000936  4.011105  0.002  -0.053757  0.000654  4.032315  0.001  -0.085019  -0.054245  0.001234  3.997172  0.002
+C  C45  1  0.36914720  0.37555938  0.82143745  1  -0.031693  0.001164  3.764856  0.002  -0.054165  0.000936  4.011059  0.002  -0.053823  0.000654  4.032268  0.001  -0.085073  -0.05431  0.001235  3.997124  0.002
+C  C46  1  0.13085194  0.37556416  0.32143456  1  -0.031459  0.001155  3.765036  0.002  -0.053977  0.000936  4.011186  0.002  -0.053634  0.000655  4.032394  0.001  -0.084952  -0.054123  0.001235  3.997251  0.002
+C  C47  1  0.63085007  0.62443776  0.17856540  1  -0.03154  0.001153  3.764843  0.002  -0.053987  0.000936  4.011075  0.002  -0.053644  0.000655  4.032282  0.001  -0.085002  -0.054133  0.001235  3.99713  0.002
+C  C48  1  0.86372776  0.50750015  0.69702564  1  -0.149464  -0.002059  3.742841  -0.001  -0.172205  -0.000858  4.001521  0.0  -0.176545  -0.000866  4.022215  0.0  -0.090983  -0.169261  -0.000922  3.987527  0.0
+C  C49  1  0.36372436  0.49249511  0.80297546  1  -0.149329  -0.002044  3.742812  -0.001  -0.17205  -0.000858  4.001511  0.0  -0.176382  -0.000866  4.022188  0.0  -0.090951  -0.169106  -0.000922  3.987517  0.0
+C  C50  1  0.13627792  0.49250083  0.30297366  1  -0.149414  -0.002021  3.742849  -0.001  -0.172107  -0.000858  4.00155  0.0  -0.176446  -0.000867  4.022244  0.0  -0.090962  -0.169162  -0.000923  3.98755  0.0
+C  C51  1  0.63627571  0.50750395  0.19702870  1  -0.149552  -0.002016  3.742916  -0.001  -0.172288  -0.000858  4.001569  0.0  -0.176625  -0.000867  4.022253  0.0  -0.091004  -0.16934  -0.000922  3.987574  0.0
+C  C52  1  0.79466840  0.39910904  0.61576823  1  0.1863  0.001642  3.77445  0.003  0.17716  0.001523  4.024228  0.002  0.183113  0.001194  4.046145  0.002  0.09673  0.173024  0.001786  4.009606  0.003
+C  C53  1  0.29467005  0.60088837  0.88423125  1  0.18646  0.001636  3.77421  0.003  0.177249  0.001523  4.024117  0.002  0.183204  0.001195  4.046032  0.002  0.096808  0.173115  0.001787  4.009491  0.003
+C  C54  1  0.20533448  0.60089003  0.38422976  1  0.186343  0.001628  3.774379  0.003  0.177106  0.001523  4.024321  0.002  0.18306  0.001195  4.046236  0.002  0.096724  0.172972  0.001786  4.009692  0.003
+C  C55  1  0.70533283  0.39911356  0.11577449  1  0.186406  0.001626  3.774458  0.003  0.177283  0.001523  4.024256  0.002  0.183239  0.001195  4.046173  0.002  0.096824  0.173147  0.001787  4.009629  0.003
+C  C56  1  0.73723834  0.40619887  0.51489623  1  -0.141624  -0.002289  3.693485  -0.001  -0.161093  -0.001038  3.948209  -0.001  -0.165177  -0.001097  3.968174  -0.001  -0.085248  -0.158573  -0.000927  3.935277  -0.001
+C  C57  1  0.23723630  0.59379874  0.98510351  1  -0.141765  -0.002274  3.693472  -0.001  -0.161259  -0.001038  3.948274  -0.001  -0.165345  -0.001098  3.968242  -0.001  -0.085309  -0.158737  -0.000927  3.935333  -0.001
+C  C58  1  0.26276734  0.59380308  0.48510334  1  -0.141692  -0.00225  3.69347  -0.001  -0.161199  -0.001037  3.948271  -0.001  -0.165282  -0.001098  3.968233  -0.001  -0.08531  -0.15868  -0.000928  3.93534  -0.001
+C  C59  1  0.76276937  0.40620032  0.01490065  1  -0.141629  -0.002244  3.693415  -0.001  -0.161196  -0.001038  3.948184  -0.001  -0.165281  -0.001098  3.96815  -0.001  -0.08527  -0.158676  -0.000927  3.935251  -0.001
+C  C60  1  0.74579681  0.52438871  0.49749595  1  -0.022449  0.00158  3.7621  0.002  -0.044084  0.00147  4.007211  0.002  -0.044263  0.001117  4.029825  0.002  -0.078668  -0.043794  0.001794  3.992339  0.003
+C  C61  1  0.24579253  0.47560803  0.00250369  1  -0.02245  0.001573  3.76217  0.002  -0.044052  0.00147  4.00729  0.002  -0.044231  0.001117  4.029908  0.002  -0.078643  -0.043759  0.001795  3.992409  0.003
+C  C62  1  0.25421168  0.47561420  0.50250389  1  -0.022355  0.001564  3.762031  0.002  -0.043968  0.001469  4.007128  0.002  -0.044144  0.001117  4.029745  0.002  -0.07857  -0.043677  0.001795  3.992256  0.003
+C  C63  1  0.75421035  0.52439199  0.99749843  1  -0.022587  0.001561  3.762038  0.002  -0.044201  0.00147  4.007169  0.002  -0.044378  0.001117  4.029786  0.002  -0.078711  -0.04391  0.001795  3.992295  0.003
+C  C64  1  0.63197974  0.19685778  0.61238785  1  0.19212  0.000878  3.57019  0.003  0.134163  0.002596  3.833882  0.005  0.149647  0.0021  3.841141  0.004  0.176111  0.123274  0.002922  3.82997  0.006
+C  C65  1  0.13197966  0.80314306  0.88761330  1  0.192085  0.000881  3.570153  0.003  0.134153  0.002598  3.833783  0.005  0.14964  0.0021  3.841047  0.004  0.176081  0.123261  0.002923  3.829866  0.006
+C  C66  1  0.36801473  0.80314609  0.38761071  1  0.192336  0.000876  3.570095  0.003  0.134306  0.002596  3.833842  0.005  0.149787  0.0021  3.841106  0.004  0.176115  0.123408  0.002922  3.829937  0.006
+C  C67  1  0.86802041  0.19685696  0.11238804  1  0.192073  0.000878  3.570114  0.003  0.134113  0.002598  3.833793  0.005  0.1496  0.0021  3.841058  0.004  0.176073  0.123215  0.002923  3.829882  0.006
+C  C68  1  0.88751370  0.24453023  0.71020035  1  0.201364  -0.016024  3.574258  -0.009  0.138359  -0.005788  3.844177  -0.002  0.155856  -0.003059  3.850803  -0.001  0.171664  0.125042  -0.010777  3.84177  -0.005
+C  C69  1  0.38751407  0.75546879  0.78980204  1  0.20154  -0.016009  3.574129  -0.009  0.138486  -0.005782  3.844115  -0.002  0.155971  -0.003058  3.850736  -0.001  0.171737  0.125168  -0.010767  3.841713  -0.005
+C  C70  1  0.11248358  0.75547171  0.28979845  1  0.201536  -0.01603  3.574044  -0.009  0.138494  -0.005789  3.84398  -0.002  0.156005  -0.003063  3.850607  -0.001  0.171696  0.125174  -0.01078  3.841574  -0.005
+C  C71  1  0.61248460  0.24453220  0.21019880  1  0.201484  -0.016024  3.57423  -0.009  0.138487  -0.005786  3.844138  -0.002  0.155982  -0.003057  3.850763  -0.001  0.171755  0.125168  -0.010772  3.841734  -0.005
+N  N72  1  0.81448417  0.14148475  0.72455633  1  -0.246331  0.018994  3.171186  0.036  -0.200138  0.017754  3.475633  0.028  -0.215419  0.015513  3.484614  0.025  -0.236137  -0.190919  0.019065  3.471813  0.031
+N  N73  1  0.31448524  0.85851547  0.77544414  1  -0.246509  0.018992  3.171083  0.036  -0.200306  0.017753  3.475549  0.028  -0.215588  0.015514  3.484538  0.025  -0.236217  -0.191094  0.019067  3.471734  0.031
+N  N74  1  0.18551590  0.85851720  0.27544016  1  -0.246393  0.018995  3.171088  0.036  -0.200203  0.017754  3.475549  0.028  -0.215482  0.015515  3.48452  0.025  -0.236156  -0.190989  0.019067  3.471729  0.031
+N  N75  1  0.68551203  0.14148359  0.22455694  1  -0.246514  0.018994  3.171082  0.036  -0.200335  0.017755  3.475536  0.028  -0.215612  0.015513  3.484513  0.025  -0.236219  -0.19112  0.019067  3.471718  0.031
+N  N76  1  0.65162791  0.11203484  0.66356852  1  -0.246994  0.015204  3.158099  0.029  -0.202756  0.014892  3.461727  0.024  -0.219463  0.012213  3.472688  0.02  -0.23598  -0.191396  0.017351  3.455069  0.026
+N  N77  1  0.15162904  0.88796978  0.83643080  1  -0.246965  0.015205  3.157935  0.029  -0.202709  0.014892  3.461535  0.024  -0.219422  0.012215  3.472501  0.02  -0.235967  -0.191344  0.017352  3.454869  0.026
+N  N78  1  0.34836937  0.88796807  0.33642901  1  -0.247081  0.015205  3.158227  0.029  -0.20276  0.014893  3.46182  0.024  -0.219465  0.012214  3.472782  0.02  -0.235962  -0.191398  0.017353  3.45516  0.026
+N  N79  1  0.84836823  0.11202832  0.16356923  1  -0.246919  0.015204  3.157915  0.029  -0.202635  0.01489  3.461505  0.024  -0.21935  0.012214  3.472473  0.02  -0.235941  -0.191272  0.017351  3.454844  0.026
+N  N80  1  0.77629090  0.28314103  0.64060451  1  -0.11471  0.00127  3.549317  0.003  -0.027614  0.001405  3.768613  0.003  -0.043858  0.001133  3.78799  0.002  -0.211471  -0.01694  0.001581  3.756415  0.003
+N  N81  1  0.27629130  0.71685741  0.85939585  1  -0.114736  0.00127  3.54925  0.003  -0.027615  0.001405  3.768574  0.003  -0.043861  0.001134  3.787957  0.002  -0.211471  -0.016941  0.001582  3.756373  0.003
+N  N82  1  0.22370778  0.71686092  0.35939429  1  -0.114876  0.001271  3.54925  0.003  -0.027732  0.001404  3.768606  0.003  -0.043976  0.001134  3.787978  0.002  -0.211477  -0.01706  0.001581  3.756409  0.003
+N  N83  1  0.72371018  0.28314165  0.14060600  1  -0.114634  0.001271  3.549262  0.003  -0.027555  0.001405  3.768568  0.003  -0.0438  0.001134  3.787948  0.002  -0.211492  -0.01688  0.001581  3.756368  0.003
+O  O84  1  0.59130981  0.83603958  0.61503411  1  -0.870579  0.042439  2.085218  0.064  -0.791979  0.043122  2.398732  0.058  -0.832828  0.035431  2.377196  0.046  -0.387876  -0.759325  0.05081  2.411106  0.071
+O  O85  1  0.09130728  0.16395563  0.88496120  1  -0.870474  0.042443  2.085008  0.064  -0.791874  0.043126  2.3985  0.058  -0.832711  0.035434  2.376951  0.046  -0.387797  -0.759264  0.050812  2.411  0.071
+O  O86  1  0.40869166  0.16396140  0.38496364  1  -0.870556  0.042442  2.085162  0.064  -0.791932  0.043125  2.398645  0.058  -0.832774  0.035434  2.377104  0.046  -0.387824  -0.759295  0.050813  2.411074  0.071
+O  O87  1  0.90868999  0.83604055  0.11503983  1  -0.870477  0.042445  2.085007  0.064  -0.791864  0.043128  2.3985  0.058  -0.832703  0.035436  2.376953  0.046  -0.387797  -0.759243  0.050816  2.410962  0.071
+O  O88  1  0.94372971  0.87833953  0.64091408  1  -0.876097  0.032557  2.088022  0.046  -0.784738  0.034662  2.372791  0.044  -0.820956  0.02911  2.348824  0.035  -0.379158  -0.757017  0.040066  2.38846  0.053
+O  O89  1  0.44373124  0.12166026  0.85908831  1  -0.876064  0.032553  2.088163  0.046  -0.784722  0.034659  2.372928  0.044  -0.820945  0.029107  2.348964  0.035  -0.379132  -0.756986  0.040062  2.388596  0.053
+O  O90  1  0.05626756  0.12166050  0.35908186  1  -0.876043  0.032555  2.087973  0.046  -0.784687  0.034661  2.372752  0.044  -0.820909  0.029109  2.348789  0.035  -0.379138  -0.756953  0.040064  2.388412  0.053
+O  O91  1  0.55626323  0.87834168  0.14091126  1  -0.876111  0.032551  2.08808  0.046  -0.784742  0.034657  2.372834  0.044  -0.820957  0.029105  2.348865  0.035  -0.379144  -0.757001  0.040061  2.388493  0.053
+O  O92  1  0.73806195  0.98578589  0.88650942  1  -0.863588  0.024835  1.933026  0.048  -0.804521  0.028893  2.167559  0.048  -0.833662  0.022908  2.12749  0.039  -0.579386  -0.781281  0.035051  2.194618  0.057
+O  O93  1  0.23805319  0.01421076  0.61348621  1  -0.863575  0.024834  1.932935  0.048  -0.804532  0.028892  2.167537  0.048  -0.833683  0.022907  2.12743  0.039  -0.579398  -0.781295  0.035051  2.1946  0.057
+O  O94  1  0.26193953  0.01421222  0.11348908  1  -0.863566  0.024835  1.932983  0.048  -0.804538  0.028893  2.167542  0.048  -0.833675  0.022907  2.127495  0.039  -0.579378  -0.781302  0.035052  2.194602  0.057
+O  O95  1  0.76194829  0.98578926  0.38651437  1  -0.86363  0.024833  1.932928  0.048  -0.804527  0.028891  2.167579  0.048  -0.833701  0.022906  2.127462  0.039  -0.579406  -0.781293  0.03505  2.194642  0.057
+O  O96  1  0.80453080  0.78515808  0.44770483  1  -0.848837  0.00379  1.900889  0.009  -0.774735  0.003799  2.14506  0.009  -0.803062  0.002351  2.127551  0.006  -0.380667  -0.753276  0.005678  2.155968  0.012
+O  O97  1  0.30453929  0.21483654  0.05229480  1  -0.848845  0.003789  1.900898  0.009  -0.774773  0.003799  2.145045  0.009  -0.803099  0.002351  2.127535  0.006  -0.380646  -0.753303  0.005678  2.155954  0.012
+O  O98  1  0.19546508  0.21484003  0.55228981  1  -0.84879  0.003788  1.901022  0.009  -0.774723  0.003798  2.145191  0.009  -0.803051  0.002351  2.127679  0.006  -0.38063  -0.753255  0.005677  2.1561  0.012
+O  O99  1  0.69545798  0.78516156  0.94771141  1  -0.848819  0.003789  1.901079  0.009  -0.774743  0.003799  2.145238  0.009  -0.803067  0.002351  2.127731  0.006  -0.38064  -0.753277  0.005677  2.156151  0.012

qmof_database/relaxed_structures/qmof-5f1347b.cif

@@ -0,0 +1,177 @@
+# generated using pymatgen
+data_V4P2H18C24N4O15
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.82658929
+_cell_length_b   10.04677049
+_cell_length_c   14.91180937
+_cell_angle_alpha   103.01529905
+_cell_angle_beta   89.99974828
+_cell_angle_gamma   90.00040945
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   V4P2H18C24N4O15
+_chemical_formula_sum   'V8 P4 H36 C48 N8 O30'
+_cell_volume   1434.35540145
+_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
+V  V0  1  0.41793304  0.21859515  0.95680114  1  1.777589  1.220205  2.650007  1.166  1.787048  0.963729  3.056068  0.925  1.865823  1.075987  3.009455  1.034  1.413788  1.739205  0.858207  3.084291  0.823
+V  V1  1  0.58206898  0.21859720  0.45680198  1  1.777706  -1.220236  2.649894  -1.166  1.787096  -0.963715  3.056094  -0.925  1.865943  -1.075984  3.009349  -1.034  1.413819  1.739259  -0.858195  3.084305  -0.823
+V  V2  1  0.58207036  0.78140390  0.04319819  1  1.777619  -1.220269  2.649941  -1.166  1.787028  -0.963714  3.056092  -0.925  1.865845  -1.075995  3.009411  -1.034  1.413779  1.739169  -0.858188  3.084358  -0.823
+V  V3  1  0.41793137  0.78139981  0.54319772  1  1.777707  1.220149  2.649871  1.166  1.787108  0.963686  3.056036  0.925  1.865878  1.075965  3.009412  1.034  1.413821  1.739262  0.858148  3.08426  0.823
+V  V4  1  0.32330310  0.32462193  0.75445093  1  1.989871  0.201349  2.899093  0.195  2.04902  0.139109  3.288802  0.137  2.141353  0.089054  3.272626  0.09  1.473226  1.979775  0.178025  3.311134  0.174
+V  V5  1  0.67669799  0.32462457  0.25444890  1  1.989843  -0.20137  2.899062  -0.195  2.049008  -0.139117  3.288744  -0.137  2.141351  -0.089057  3.272558  -0.09  1.473223  1.979745  -0.178034  3.311118  -0.174
+V  V6  1  0.67669521  0.67537305  0.24554981  1  1.989725  -0.201405  2.899203  -0.195  2.04886  -0.139134  3.288932  -0.137  2.141203  -0.089077  3.272747  -0.09  1.47318  1.979598  -0.178051  3.311289  -0.174
+V  V7  1  0.32330745  0.67537042  0.74555318  1  1.989747  0.201456  2.899061  0.195  2.048875  0.139172  3.288783  0.137  2.141216  0.089099  3.272603  0.09  1.473159  1.979655  0.178096  3.311102  0.174
+P  P8  1  0.52582577  0.90486930  0.86102550  1  1.833631  0.002042  4.751587  0.003  1.666711  0.001557  5.273891  0.003  1.733356  0.000864  5.20799  0.002  0.453718  1.619964  0.001989  5.318032  0.003
+P  P9  1  0.47417778  0.90486862  0.36102691  1  1.833548  -0.00204  4.751691  -0.003  1.666657  -0.001553  5.273967  -0.003  1.733305  -0.000862  5.208064  -0.002  0.453689  1.619893  -0.001988  5.318143  -0.003
+P  P10  1  0.47417763  0.09512974  0.13897316  1  1.833602  -0.002039  4.75164  -0.003  1.666739  -0.001553  5.273893  -0.003  1.73338  -0.000861  5.207992  -0.002  0.453748  1.619979  -0.001987  5.318069  -0.003
+P  P11  1  0.52582664  0.09512838  0.63897212  1  1.833634  0.002043  4.751563  0.003  1.666764  0.001554  5.273806  0.003  1.733407  0.000865  5.207905  0.002  0.453745  1.62  0.001988  5.31799  0.003
+H  H12  1  0.58338734  0.88332527  0.71927483  1  0.433529  -0.000277  0.845752  0.0  0.404827  -0.000194  0.918374  0.0  0.41568  -0.000228  0.906068  0.0  0.325378  0.397212  -0.00015  0.926931  0.0
+H  H13  1  0.41661802  0.88332729  0.21927815  1  0.433571  0.000276  0.845707  0.0  0.40487  0.000193  0.918311  0.0  0.415724  0.000229  0.906005  0.0  0.325411  0.397256  0.00015  0.926861  0.0
+H  H14  1  0.41662013  0.11667378  0.28072383  1  0.433537  0.000276  0.845772  0.0  0.404828  0.000194  0.918402  0.0  0.415678  0.000229  0.906099  0.0  0.325384  0.397216  0.00015  0.926948  0.0
+H  H15  1  0.58338131  0.11667177  0.78072252  1  0.433511  -0.000275  0.845768  0.0  0.404825  -0.000193  0.918354  0.0  0.415675  -0.000229  0.906053  0.0  0.325382  0.397212  -0.00015  0.926902  0.0
+H  H16  1  0.45691990  0.48966590  0.09646483  1  0.09671  -0.001051  0.947975  -0.001  0.104475  -0.00031  1.011941  0.0  0.108291  -0.000349  1.007049  0.0  0.12577  0.101665  -0.000262  1.015624  0.0
+H  H17  1  0.54308140  0.48967586  0.59646139  1  0.096688  0.00105  0.948058  0.001  0.104442  0.00031  1.01203  0.0  0.108263  0.00035  1.007126  0.0  0.125768  0.101636  0.000262  1.015708  0.0
+H  H18  1  0.54308248  0.51033110  0.90353420  1  0.096648  0.001051  0.94806  0.001  0.104468  0.00031  1.011965  0.0  0.10827  0.00035  1.007085  0.0  0.12577  0.10166  0.000262  1.015647  0.0
+H  H19  1  0.45690878  0.51032518  0.40353220  1  0.096672  -0.001049  0.948137  -0.001  0.104442  -0.00031  1.012087  0.0  0.108269  -0.000349  1.007188  0.0  0.125762  0.101634  -0.000262  1.015767  0.0
+H  H20  1  0.31266769  0.66257174  0.20063250  1  0.117771  8.1e-05  0.978293  0.0  0.125065  -0.000162  1.038218  0.0  0.128534  -0.000127  1.036892  0.0  0.108897  0.122552  -0.000195  1.039469  0.0
+H  H21  1  0.68733417  0.66258465  0.70062640  1  0.117711  -8.1e-05  0.978273  0.0  0.125022  0.000162  1.03819  0.0  0.128491  0.000127  1.036865  0.0  0.108865  0.122509  0.000194  1.039446  0.0
+H  H22  1  0.68733368  0.33742322  0.79936690  1  0.117775  -8.2e-05  0.978235  0.0  0.12508  0.000162  1.03814  0.0  0.128549  0.000127  1.036816  0.0  0.108917  0.122568  0.000194  1.039391  0.0
+H  H23  1  0.31265601  0.33742250  0.29936609  1  0.117768  8e-05  0.978155  0.0  0.125034  -0.000162  1.038141  0.0  0.128505  -0.000127  1.036814  0.0  0.108877  0.122517  -0.000194  1.0394  0.0
+H  H24  1  0.05809705  0.63114056  0.19884646  1  0.117124  -0.000568  0.937051  -0.001  0.130935  9.8e-05  0.991898  0.0  0.133888  1.9e-05  0.989185  0.0  0.111107  0.128653  0.000197  0.994258  0.0
+H  H25  1  0.94190458  0.63115106  0.69884464  1  0.117074  0.000569  0.937043  0.001  0.130868  -9.8e-05  0.991951  0.0  0.13381  -2e-05  0.989241  0.0  0.111127  0.128597  -0.000198  0.994305  0.0
+H  H26  1  0.94190635  0.36885441  0.80115428  1  0.11708  0.000567  0.937049  0.001  0.13092  -9.8e-05  0.991867  0.0  0.133875  -1.9e-05  0.989153  0.0  0.111105  0.128634  -0.000197  0.99424  0.0
+H  H27  1  0.05808254  0.36885613  0.30115255  1  0.117066  -0.000567  0.937043  -0.001  0.130873  9.7e-05  0.991916  0.0  0.133826  2e-05  0.989204  0.0  0.111081  0.128598  0.000197  0.99426  0.0
+H  H28  1  0.85802538  0.48944386  0.13228789  1  0.085479  -0.000564  0.993461  0.0  0.087331  -0.000414  1.07316  0.0  0.08952  -0.000335  1.072307  0.0  0.103937  0.086248  -0.000444  1.072938  0.0
+H  H29  1  0.14197669  0.48945028  0.63229312  1  0.08544  0.000564  0.993297  0.0  0.087314  0.000413  1.072997  0.0  0.089502  0.000335  1.072142  0.0  0.103925  0.086234  0.000444  1.072773  0.0
+H  H30  1  0.14197802  0.51055317  0.86771450  1  0.085398  0.000564  0.993491  0.0  0.087297  0.000414  1.073156  0.0  0.089484  0.000335  1.072308  0.0  0.103909  0.086221  0.000444  1.07292  0.0
+H  H31  1  0.85801857  0.51055494  0.36771316  1  0.085408  -0.000563  0.993511  0.0  0.087284  -0.000414  1.073194  0.0  0.089469  -0.000334  1.072349  0.0  0.103901  0.086206  -0.000444  1.07296  0.0
+H  H32  1  0.76376034  0.28308447  0.02687959  1  0.123559  -0.000716  0.976076  0.0  0.135933  -0.00077  1.034902  0.0  0.141058  -0.000817  1.032093  0.0  0.107392  0.133095  -0.000738  1.035488  0.0
+H  H33  1  0.23624095  0.28308945  0.52688300  1  0.123577  0.000718  0.976046  0.0  0.135923  0.00077  1.034899  0.0  0.141051  0.000817  1.032083  0.0  0.107411  0.133086  0.000738  1.035484  0.0
+H  H34  1  0.23624001  0.71691255  0.97312213  1  0.123555  0.000718  0.97615  0.0  0.135939  0.00077  1.034957  0.0  0.141067  0.000817  1.032142  0.0  0.107393  0.133103  0.000738  1.035543  0.0
+H  H35  1  0.76375736  0.71691575  0.47312060  1  0.123568  -0.00072  0.9761  0.0  0.135953  -0.00077  1.034907  0.0  0.141083  -0.000817  1.03209  0.0  0.107399  0.133115  -0.000738  1.035495  0.0
+H  H36  1  0.80723148  0.05870307  0.91184453  1  0.117759  8.3e-05  0.924537  0.0  0.13096  2.2e-05  0.977475  0.0  0.134794  4e-05  0.97468  0.0  0.114841  0.127685  2e-05  0.980193  0.0
+H  H37  1  0.19276969  0.05870977  0.41184583  1  0.117804  -8.5e-05  0.924539  0.0  0.130995  -2.2e-05  0.977478  0.0  0.134828  -4e-05  0.974686  0.0  0.114867  0.127721  -2e-05  0.980193  0.0
+H  H38  1  0.19276785  0.94129903  0.08815459  1  0.117752  -8.6e-05  0.924572  0.0  0.130968  -2.2e-05  0.977497  0.0  0.134802  -4e-05  0.974701  0.0  0.114836  0.127692  -2e-05  0.980214  0.0
+H  H39  1  0.80722964  0.94130150  0.58815062  1  0.117815  8.5e-05  0.924485  0.0  0.131035  2.2e-05  0.977393  0.0  0.134868  4e-05  0.974599  0.0  0.114864  0.12776  2e-05  0.980114  0.0
+H  H40  1  0.97877146  0.90078671  0.81686349  1  0.115501  -0.000141  0.937364  0.0  0.129489  -3.6e-05  0.988502  0.0  0.13265  -2.5e-05  0.987818  0.0  0.111541  0.127222  -5.7e-05  0.98929  0.0
+H  H41  1  0.02122930  0.90080043  0.31686096  1  0.11549  0.000143  0.937287  0.0  0.129463  3.6e-05  0.988448  0.0  0.13263  2.4e-05  0.987757  0.0  0.111517  0.127195  5.7e-05  0.989242  0.0
+H  H42  1  0.02122888  0.09920931  0.18313941  1  0.11553  0.000141  0.937347  0.0  0.129516  3.6e-05  0.988488  0.0  0.132679  2.5e-05  0.987799  0.0  0.111539  0.127246  5.7e-05  0.98928  0.0
+H  H43  1  0.97877207  0.09921085  0.68313616  1  0.115518  -0.00014  0.937357  0.0  0.129502  -3.6e-05  0.988496  0.0  0.132666  -2.5e-05  0.987813  0.0  0.111544  0.127234  -5.7e-05  0.989287  0.0
+H  H44  1  0.22406828  0.96235640  0.83105450  1  0.078048  -0.000177  0.970635  0.0  0.081732  -0.000139  1.04364  0.0  0.084091  -0.000142  1.041047  0.0  0.118589  0.079827  -0.000153  1.04578  0.0
+H  H45  1  0.77593386  0.96236681  0.33105132  1  0.077992  0.000181  0.970613  0.0  0.081637  0.000139  1.043645  0.0  0.083998  0.000142  1.04105  0.0  0.118561  0.079734  0.000153  1.045777  0.0
+H  H46  1  0.77593105  0.03763656  0.16894930  1  0.077991  0.000181  0.970654  0.0  0.081664  0.000139  1.043694  0.0  0.084023  0.000142  1.041102  0.0  0.118575  0.079773  0.000153  1.045796  0.0
+H  H47  1  0.22406751  0.03763430  0.66895032  1  0.078024  -0.000181  0.970585  0.0  0.08169  -0.000139  1.043615  0.0  0.08405  -0.000142  1.041022  0.0  0.118573  0.079788  -0.000153  1.045743  0.0
+C  C48  1  0.34689694  0.47815730  0.09768242  1  0.175106  0.023064  3.643642  0.018  0.144839  0.018806  3.902054  0.014  0.159593  0.016275  3.911052  0.012  0.064409  0.13445  0.021541  3.897587  0.015
+C  C49  1  0.65310325  0.47816696  0.59768063  1  0.175278  -0.023049  3.643617  -0.018  0.144998  -0.018804  3.902068  -0.014  0.159753  -0.016276  3.911076  -0.012  0.064489  0.134608  -0.021541  3.897599  -0.015
+C  C50  1  0.65310544  0.52183867  0.90231512  1  0.175191  -0.023064  3.64356  -0.018  0.144856  -0.018805  3.902005  -0.014  0.159626  -0.016276  3.911033  -0.012  0.064449  0.134465  -0.021542  3.897539  -0.015
+C  C51  1  0.34688794  0.52183819  0.40231625  1  0.175163  0.023032  3.6439  0.018  0.144868  0.018805  3.902354  0.014  0.159612  0.016276  3.911368  0.012  0.064464  0.134478  0.021539  3.897884  0.015
+C  C52  1  0.26479129  0.57469027  0.15577962  1  -0.112135  -0.014593  3.708014  -0.011  -0.124666  -0.006695  3.963767  -0.006  -0.132193  -0.00777  3.982097  -0.006  -0.081068  -0.120825  -0.005619  3.953243  -0.005
+C  C53  1  0.73520920  0.57469841  0.65577603  1  -0.112125  0.01458  3.707851  0.011  -0.124652  0.006693  3.963598  0.006  -0.132181  0.007773  3.98193  0.006  -0.081049  -0.120815  0.00562  3.95308  0.005
+C  C54  1  0.73521109  0.42530979  0.84421987  1  -0.112182  0.014592  3.707954  0.011  -0.124696  0.006694  3.963722  0.006  -0.132227  0.00777  3.982054  0.006  -0.081106  -0.120856  0.005619  3.9532  0.005
+C  C55  1  0.26477893  0.42530672  0.34421817  1  -0.112029  -0.014558  3.707764  -0.011  -0.124531  -0.006695  3.963538  -0.006  -0.132062  -0.007771  3.981877  -0.006  -0.08102  -0.120691  -0.005619  3.953015  -0.005
+C  C56  1  0.12524332  0.55751252  0.15503906  1  -0.034279  0.024202  3.660839  0.017  -0.061895  0.019611  3.908307  0.013  -0.057543  0.016378  3.925134  0.011  -0.058875  -0.0655  0.024181  3.898034  0.016
+C  C57  1  0.87475909  0.55752054  0.65503707  1  -0.034159  -0.024191  3.661058  -0.017  -0.061862  -0.01961  3.908574  -0.013  -0.057495  -0.016382  3.925383  -0.011  -0.058927  -0.065475  -0.024184  3.89831  -0.016
+C  C58  1  0.87475804  0.44248551  0.84496079  1  -0.034191  -0.0242  3.660914  -0.017  -0.061888  -0.019611  3.908353  -0.013  -0.057535  -0.016381  3.925178  -0.011  -0.058898  -0.065497  -0.024184  3.898079  -0.016
+C  C59  1  0.12523413  0.44248666  0.34496146  1  -0.034286  0.024161  3.661037  0.017  -0.061955  0.019608  3.908484  0.013  -0.057606  0.016374  3.925311  0.011  -0.058924  -0.065559  0.024176  3.898215  0.016
+C  C60  1  0.06783661  0.44172754  0.09570025  1  0.026722  -0.00937  3.789454  -0.008  0.045724  -0.004022  4.015515  -0.004  0.042006  -0.004787  4.04079  -0.004  0.001938  0.049126  -0.003419  3.998436  -0.004
+C  C61  1  0.93216332  0.44173800  0.59570180  1  0.02655  0.009358  3.789918  0.008  0.045748  0.004021  4.015737  0.004  0.042034  0.004787  4.041006  0.004  0.001957  0.049148  0.003419  3.998661  0.004
+C  C62  1  0.93216373  0.55826845  0.90429930  1  0.026649  0.009367  3.789718  0.008  0.045796  0.004021  4.015585  0.004  0.042086  0.004788  4.040862  0.004  0.001948  0.049189  0.003419  3.9985  0.004
+C  C63  1  0.06783193  0.55826514  0.40429948  1  0.026588  -0.009335  3.789822  -0.008  0.045767  -0.004021  4.015651  -0.004  0.042061  -0.004785  4.040915  -0.004  0.001958  0.049156  -0.003419  3.998565  -0.004
+C  C64  1  0.92479614  0.41519847  0.08928680  1  -0.089034  0.006033  3.747594  0.005  -0.110948  0.001905  4.00629  0.001  -0.114504  0.002578  4.030572  0.002  -0.081079  -0.108199  0.001793  3.989363  0.001
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+O  O130  1  0.16264295  0.29026451  0.75615548  1  -0.723231  -0.030784  1.277989  -0.03  -0.738217  -0.007412  1.524895  -0.008  -0.75897  -0.007933  1.521074  -0.008  -0.580853  -0.72353  -0.006292  1.529002  -0.007
+O  O131  1  0.83735991  0.29026614  0.25615418  1  -0.723199  0.030795  1.277894  0.03  -0.73819  0.007414  1.524801  0.008  -0.758945  0.007937  1.520972  0.008  -0.580842  -0.723507  0.006294  1.52891  0.007
+O  O132  1  0.83736147  0.70973149  0.24384609  1  -0.723182  0.030803  1.277931  0.03  -0.738163  0.007415  1.524822  0.008  -0.758928  0.007939  1.521014  0.008  -0.580833  -0.723478  0.006295  1.528933  0.007
+O  O133  1  0.16264248  0.70973191  0.74384903  1  -0.723144  -0.030808  1.277913  -0.03  -0.738133  -0.007418  1.524833  -0.008  -0.758876  -0.007945  1.520995  -0.008  -0.580788  -0.723463  -0.006298  1.528935  -0.007

qmof_database/relaxed_structures/qmof-640eeb6.cif

@@ -0,0 +1,265 @@
+# generated using pymatgen
+data_BiMoH29(C8O)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   11.19118660
+_cell_length_b   12.32087495
+_cell_length_c   20.38491392
+_cell_angle_alpha   104.66003143
+_cell_angle_beta   89.99994701
+_cell_angle_gamma   89.99963422
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   BiMoH29(C8O)3
+_chemical_formula_sum   'Bi4 Mo4 H116 C96 O12'
+_cell_volume   2719.27195893
+_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
+Bi  Bi0  1  0.09674821  0.27056523  0.23123277  1  1.335248  0  0.574226  0.902231  0  2.805341  0
+Bi  Bi1  1  0.59674713  0.22942958  0.26876930  1  1.335381  0  0.574237  0.902219  0  2.805285  0
+Bi  Bi2  1  0.90325312  0.72943398  0.76876800  1  1.33527  0  0.574241  0.902226  0  2.805293  0
+Bi  Bi3  1  0.40324973  0.77057050  0.73123454  1  1.335202  0  0.57427  0.902321  0  2.805331  0
+Mo  Mo4  1  0.87501742  0.09522396  0.32728085  1  2.336857  0  1.415587  1.692651  0  4.798422  0
+Mo  Mo5  1  0.37501765  0.40477491  0.17271971  1  2.338607  0  1.415571  1.692609  0  4.798383  0
+Mo  Mo6  1  0.12498391  0.90477189  0.67271793  1  2.338528  0  1.415641  1.692674  0  4.798653  0
+Mo  Mo7  1  0.62498278  0.59522849  0.82728119  1  2.338625  0  1.415648  1.692712  0  4.798612  0
+H  H8  1  0.13755728  0.95958730  0.34565719  1  0.069314  0  0.098073  0.136573  0  0.99212  0
+H  H9  1  0.63755593  0.54041079  0.15433972  1  0.06938  0  0.098073  0.136545  0  0.992147  0
+H  H10  1  0.86244404  0.04040937  0.65433976  1  0.06938  0  0.09808  0.136582  0  0.992149  0
+H  H11  1  0.36244539  0.45959260  0.84565922  1  0.069388  0  0.09808  0.13658  0  0.992196  0
+H  H12  1  0.20338995  0.02890167  0.42421159  1  0.043257  0  0.091246  0.128429  0  1.011936  0
+H  H13  1  0.70338661  0.47109575  0.07578443  1  0.043569  0  0.091221  0.128428  0  1.011989  0
+H  H14  1  0.79661227  0.97109583  0.57578597  1  0.043517  0  0.091231  0.12843  0  1.011986  0
+H  H15  1  0.29661382  0.52890511  0.92421266  1  0.043584  0  0.091255  0.128447  0  1.011925  0
+H  H16  1  0.19532896  0.09756616  0.35816001  1  0.040427  0  0.090274  0.122787  0  1.030115  0
+H  H17  1  0.69532957  0.40243131  0.14183652  1  0.040427  0  0.090296  0.122845  0  1.030064  0
+H  H18  1  0.80466879  0.90243386  0.64183744  1  0.040402  0  0.090294  0.122836  0  1.030103  0
+H  H19  1  0.30466997  0.59756871  0.85816142  1  0.040369  0  0.090277  0.122822  0  1.030066  0
+H  H20  1  0.83954120  0.86616885  0.41621959  1  0.029128  0  0.091865  0.122965  0  1.012955  0
+H  H21  1  0.33953812  0.63383299  0.08378072  1  0.029077  0  0.091848  0.122936  0  1.012944  0
+H  H22  1  0.16046192  0.13382952  0.58378105  1  0.029279  0  0.091834  0.122921  0  1.012992  0
+H  H23  1  0.66045964  0.36616621  0.91621857  1  0.029109  0  0.091831  0.122903  0  1.012997  0
+H  H24  1  0.98322741  0.87654542  0.45409197  1  0.085075  0  0.091414  0.136487  0  1.016782  0
+H  H25  1  0.48322447  0.62345215  0.04590861  1  0.085119  0  0.091401  0.136452  0  1.016901  0
+H  H26  1  0.01677481  0.12345296  0.54590867  1  0.085119  0  0.091406  0.13649  0  1.016854  0
+H  H27  1  0.51677239  0.37654872  0.95409044  1  0.085113  0  0.091415  0.136451  0  1.016881  0
+H  H28  1  0.96830242  0.85513472  0.36465156  1  0.079096  0  0.095944  0.137025  0  1.008782  0
+H  H29  1  0.46829829  0.64486545  0.13534843  1  0.079117  0  0.095926  0.137011  0  1.008818  0
+H  H30  1  0.03170069  0.14486617  0.63534945  1  0.079103  0  0.095923  0.137029  0  1.008807  0
+H  H31  1  0.53170036  0.35513458  0.86465000  1  0.079085  0  0.095938  0.137055  0  1.008753  0
+H  H32  1  0.70273351  0.08183982  0.52083676  1  0.047089  0  0.093378  0.127161  0  0.993332  0
+H  H33  1  0.20273225  0.41816150  0.97916318  1  0.047085  0  0.093402  0.127173  0  0.993297  0
+H  H34  1  0.29726245  0.91815936  0.47916056  1  0.046966  0  0.093398  0.127161  0  0.993292  0
+H  H35  1  0.79726997  0.58183686  0.02083599  1  0.04711  0  0.093416  0.127191  0  0.9933  0
+H  H36  1  0.68744967  0.97949226  0.44216941  1  0.018177  0  0.093746  0.125541  0  1.003621  0
+H  H37  1  0.18744564  0.52050805  0.05783124  1  0.018127  0  0.093747  0.12554  0  1.003629  0
+H  H38  1  0.31255076  0.02050693  0.55782840  1  0.01822  0  0.093745  0.125539  0  1.003604  0
+H  H39  1  0.81255212  0.47949030  0.94216743  1  0.018123  0  0.093754  0.125549  0  1.003605  0
+H  H40  1  0.64131547  0.11969641  0.44960713  1  0.083769  0  0.093367  0.136188  0  1.035738  0
+H  H41  1  0.14131251  0.38030480  0.05039341  1  0.083752  0  0.093384  0.136198  0  1.035822  0
+H  H42  1  0.35868764  0.88030278  0.55039117  1  0.083738  0  0.093351  0.136149  0  1.035729  0
+H  H43  1  0.85868614  0.61969355  0.94960477  1  0.083796  0  0.093392  0.136233  0  1.03576  0
+H  H44  1  0.75360932  0.32159608  0.51675080  1  0.037307  0  0.09216  0.126451  0  1.009218  0
+H  H45  1  0.25360526  0.17840407  0.98324796  1  0.037249  0  0.092126  0.126412  0  1.009237  0
+H  H46  1  0.24639111  0.67839976  0.48324750  1  0.03727  0  0.092142  0.126445  0  1.009202  0
+H  H47  1  0.74639428  0.82159764  0.01675171  1  0.037252  0  0.092122  0.126413  0  1.009251  0
+H  H48  1  0.71704675  0.30530221  0.43079461  1  0.083256  0  0.091623  0.124002  0  1.034149  0
+H  H49  1  0.21704416  0.19469851  0.06920485  1  0.083221  0  0.091625  0.124  0  1.0341  0
+H  H50  1  0.28295011  0.69469615  0.56920407  1  0.083307  0  0.091584  0.123972  0  1.034152  0
+H  H51  1  0.78295448  0.80529986  0.93079481  1  0.0833  0  0.091614  0.123988  0  1.034168  0
+H  H52  1  0.84313494  0.38770111  0.46612746  1  0.038835  0  0.096012  0.137238  0  0.989575  0
+H  H53  1  0.34313209  0.11229711  0.03387057  1  0.038788  0  0.096006  0.137236  0  0.989565  0
+H  H54  1  0.15686549  0.61229221  0.53386997  1  0.038681  0  0.096017  0.137247  0  0.989597  0
+H  H55  1  0.65686744  0.88770209  0.96612822  1  0.038784  0  0.096003  0.13724  0  0.989577  0
+H  H56  1  0.09213606  0.34995948  0.47328409  1  0.045749  0  0.093712  0.134494  0  0.988391  0
+H  H57  1  0.59213505  0.15003785  0.02671639  1  0.045757  0  0.093725  0.134511  0  0.988372  0
+H  H58  1  0.90786348  0.65003722  0.52671728  1  0.046103  0  0.093711  0.134474  0  0.988439  0
+H  H59  1  0.40786538  0.84996307  0.97328855  1  0.04605  0  0.093705  0.134463  0  0.988359  0
+H  H60  1  0.01962189  0.35890085  0.39746131  1  0.044493  0  0.09162  0.126594  0  1.035437  0
+H  H61  1  0.51961635  0.14110115  0.10253991  1  0.044463  0  0.091642  0.12663  0  1.035297  0
+H  H62  1  0.98038122  0.64110004  0.60254019  1  0.044441  0  0.091669  0.126667  0  1.035343  0
+H  H63  1  0.48038051  0.85890396  0.89746419  1  0.044481  0  0.091637  0.126639  0  1.035342  0
+H  H64  1  0.15041081  0.27555301  0.39434043  1  0.049528  0  0.089417  0.117113  0  1.036949  0
+H  H65  1  0.65040737  0.22444563  0.10565972  1  0.049591  0  0.089407  0.117089  0  1.036997  0
+H  H66  1  0.84959230  0.72444704  0.60566046  1  0.049539  0  0.089412  0.117102  0  1.03698  0
+H  H67  1  0.34959128  0.77555696  0.89434351  1  0.049488  0  0.089418  0.117104  0  1.03694  0
+H  H68  1  0.87065201  0.01888964  0.01016904  1  0.05782  0  0.097975  0.100927  0  1.016688  0
+H  H69  1  0.37065029  0.48111847  0.48983193  1  0.057682  0  0.097983  0.101013  0  1.016539  0
+H  H70  1  0.12934842  0.98111123  0.98983050  1  0.05779  0  0.097979  0.100984  0  1.01666  0
+H  H71  1  0.62934567  0.51888159  0.51017043  1  0.057686  0  0.097945  0.100967  0  1.016625  0
+H  H72  1  0.82263430  0.17731410  0.96059985  1  0.073119  0  0.094946  0.085436  0  1.03424  0
+H  H73  1  0.32263266  0.32269402  0.53940301  1  0.073029  0  0.094981  0.085517  0  1.034222  0
+H  H74  1  0.17736613  0.82269013  0.03940019  1  0.073142  0  0.094927  0.085432  0  1.034299  0
+H  H75  1  0.67737045  0.67730692  0.46060341  1  0.07315  0  0.094972  0.085524  0  1.034225  0
+H  H76  1  0.88001617  0.37270351  0.02193769  1  0.040457  0  0.094204  0.086494  0  1.029394  0
+H  H77  1  0.38000890  0.12730373  0.47806560  1  0.040539  0  0.094166  0.086425  0  1.02934  0
+H  H78  1  0.11998873  0.62729905  0.97806260  1  0.040385  0  0.094195  0.086468  0  1.029304  0
+H  H79  1  0.61998706  0.87269467  0.52193798  1  0.040471  0  0.094195  0.086478  0  1.029306  0
+H  H80  1  0.98137519  0.40666869  0.13351876  1  0.075381  0  0.099943  0.101994  0  0.998926  0
+H  H81  1  0.48137281  0.09333455  0.36648436  1  0.075478  0  0.099956  0.102017  0  0.998919  0
+H  H82  1  0.01863061  0.59333387  0.86648152  1  0.075427  0  0.099951  0.102007  0  0.998935  0
+H  H83  1  0.51862316  0.90666469  0.63351935  1  0.075434  0  0.099963  0.101995  0  0.998921  0
+H  H84  1  0.95942258  0.03002554  0.17817722  1  0.101845  0  0.088702  0.133055  0  1.05475  0
+H  H85  1  0.45942569  0.46997446  0.32182396  1  0.101876  0  0.088718  0.133096  0  1.054712  0
+H  H86  1  0.04057606  0.96997281  0.82182145  1  0.10185  0  0.088681  0.133067  0  1.054726  0
+H  H87  1  0.54056939  0.53002225  0.67817790  1  0.101916  0  0.088691  0.133083  0  1.054712  0
+H  H88  1  0.08770280  0.01194786  0.12576660  1  0.002618  0  0.086212  0.113763  0  1.034957  0
+H  H89  1  0.58770420  0.48805118  0.37423316  1  0.002591  0  0.086209  0.113755  0  1.034991  0
+H  H90  1  0.91229674  0.98804799  0.87423218  1  0.002615  0  0.086216  0.113772  0  1.034985  0
+H  H91  1  0.41228998  0.51194636  0.62576736  1  0.002719  0  0.086156  0.113689  0  1.035025  0
+H  H92  1  0.95298404  0.94354074  0.09398994  1  0.04068  0  0.090146  0.130893  0  1.002739  0
+H  H93  1  0.45298721  0.55646120  0.40600983  1  0.040863  0  0.090152  0.130919  0  1.002698  0
+H  H94  1  0.04701371  0.05645928  0.90600800  1  0.040747  0  0.090139  0.130891  0  1.002764  0
+H  H95  1  0.54700965  0.44353633  0.59399068  1  0.040878  0  0.090149  0.130926  0  1.002704  0
+H  H96  1  0.02000411  0.67609485  0.40088244  1  0.029262  0  0.095751  0.0971  0  1.022067  0
+H  H97  1  0.51999820  0.82390318  0.09911747  1  0.029722  0  0.095803  0.097145  0  1.022127  0
+H  H98  1  0.97999811  0.32390605  0.59912005  1  0.029785  0  0.095759  0.097104  0  1.022106  0
+H  H99  1  0.47999688  0.17609103  0.90088598  1  0.029691  0  0.095799  0.097194  0  1.022096  0
+H  H100  1  0.80321864  0.68265964  0.37744539  1  0.032196  0  0.095409  0.086104  0  1.031569  0
+H  H101  1  0.30321511  0.81734325  0.12255264  1  0.03215  0  0.095414  0.086079  0  1.031612  0
+H  H102  1  0.19678179  0.31734456  0.62255171  1  0.032128  0  0.095411  0.086096  0  1.031615  0
+H  H103  1  0.69678085  0.18265511  0.87744603  1  0.032231  0  0.095415  0.086096  0  1.031574  0
+H  H104  1  0.70724106  0.52735641  0.29057923  1  0.058169  0  0.097903  0.09649  0  1.016802  0
+H  H105  1  0.20723271  0.97264960  0.20941834  1  0.058076  0  0.097922  0.096584  0  1.016707  0
+H  H106  1  0.29276563  0.47264861  0.70941603  1  0.058134  0  0.09792  0.096587  0  1.016734  0
+H  H107  1  0.79276146  0.02735794  0.79057779  1  0.058132  0  0.097927  0.096588  0  1.016734  0
+H  H108  1  0.82971394  0.36408562  0.23083371  1  0.078568  0  0.084336  0.055133  0  1.1027  0
+H  H109  1  0.32971411  0.13591939  0.26916437  1  0.078408  0  0.084341  0.055154  0  1.10277  0
+H  H110  1  0.17028738  0.63591944  0.76916450  1  0.078394  0  0.084356  0.055176  0  1.102757  0
+H  H111  1  0.67028900  0.86408146  0.73083223  1  0.078482  0  0.08435  0.055149  0  1.102729  0
+H  H112  1  0.23152022  0.54267024  0.29820427  1  0.080223  0  0.094582  0.146483  0  1.019663  0
+H  H113  1  0.73152034  0.95733312  0.20179436  1  0.080263  0  0.094629  0.146548  0  1.019641  0
+H  H114  1  0.76847753  0.45733318  0.70179860  1  0.080187  0  0.094602  0.146526  0  1.019666  0
+H  H115  1  0.26847830  0.04266692  0.79820505  1  0.080288  0  0.094615  0.146546  0  1.019611  0
+H  H116  1  0.21730399  0.43991720  0.34455932  1  0.043878  0  0.086016  0.112581  0  1.042427  0
+H  H117  1  0.71729893  0.06008602  0.15544001  1  0.043879  0  0.086031  0.11263  0  1.042445  0
+H  H118  1  0.78269823  0.56008622  0.65544453  1  0.043872  0  0.086022  0.112606  0  1.042424  0
+H  H119  1  0.28270061  0.93991402  0.84455940  1  0.043884  0  0.086021  0.11261  0  1.042478  0
+H  H120  1  0.20571934  0.58391199  0.38682315  1  0.020949  0  0.086807  0.121195  0  1.030612  0
+H  H121  1  0.70572616  0.91609237  0.11317515  1  0.020959  0  0.086795  0.121172  0  1.030635  0
+H  H122  1  0.79427305  0.41609310  0.61317997  1  0.021025  0  0.086835  0.121258  0  1.030594  0
+H  H123  1  0.29427874  0.08390851  0.88682390  1  0.021026  0  0.08681  0.121195  0  1.030612  0
+C  C124  1  0.02760679  0.08776158  0.40886650  1  -0.130224  0  -0.074654  -0.050128  0  4.037645  0
+C  C125  1  0.52760384  0.41223784  0.09113286  1  -0.130149  0  -0.074734  -0.05042  0  4.037856  0
+C  C126  1  0.97239275  0.91223511  0.59113290  1  -0.130186  0  -0.074662  -0.05028  0  4.037555  0
+C  C127  1  0.47239391  0.58776471  0.90886694  1  -0.130146  0  -0.074703  -0.050326  0  4.037649  0
+C  C128  1  0.92892340  0.02244877  0.42268247  1  -0.141526  0  -0.068353  -0.028617  0  4.043789  0
+C  C129  1  0.42891793  0.47755058  0.07731715  1  -0.141586  0  -0.068311  -0.028277  0  4.043541  0
+C  C130  1  0.07108060  0.97754791  0.57731644  1  -0.141403  0  -0.068298  -0.028354  0  4.043516  0
+C  C131  1  0.57108250  0.52245030  0.92268239  1  -0.141705  0  -0.068267  -0.028388  0  4.043664  0
+C  C132  1  0.83137582  0.09728414  0.44563840  1  -0.133931  0  -0.06272  -0.021391  0  4.025293  0
+C  C133  1  0.33137270  0.40271668  0.05436199  1  -0.134005  0  -0.062713  -0.021683  0  4.025431  0
+C  C134  1  0.16862729  0.90271339  0.55436162  1  -0.134012  0  -0.062813  -0.021649  0  4.025586  0
+C  C135  1  0.66862684  0.59728337  0.94563890  1  -0.133854  0  -0.062675  -0.021504  0  4.025367  0
+C  C136  1  0.86997634  0.20902043  0.44736947  1  -0.131993  0  -0.065554  -0.035065  0  4.025024  0
+C  C137  1  0.36997490  0.29097929  0.05262975  1  -0.131983  0  -0.065576  -0.034994  0  4.024909  0
+C  C138  1  0.13002141  0.79097539  0.55262686  1  -0.132068  0  -0.065418  -0.034787  0  4.024741  0
+C  C139  1  0.63002375  0.70902244  0.94737139  1  -0.131967  0  -0.06557  -0.035036  0  4.024899  0
+C  C140  1  0.99141480  0.20346502  0.42559105  1  -0.139695  0  -0.059245  -0.01761  0  4.036169  0
+C  C141  1  0.49141149  0.29653226  0.07440872  1  -0.13972  0  -0.059259  -0.017576  0  4.036207  0
+C  C142  1  0.00858563  0.79653251  0.57440848  1  -0.139742  0  -0.059298  -0.017666  0  4.03628  0
+C  C143  1  0.50858715  0.70346864  0.92559279  1  -0.139372  0  -0.059279  -0.017595  0  4.036225  0
+C  C144  1  0.14669443  0.04120015  0.38263164  1  -0.078428  0  -0.237126  -0.369845  0  3.967491  0
+C  C145  1  0.64669290  0.45879765  0.11736594  1  -0.07873  0  -0.237095  -0.369797  0  3.967534  0
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+C  C147  1  0.35330574  0.54120237  0.88263200  1  -0.078726  0  -0.237125  -0.36984  0  3.967548  0
+C  C148  1  0.93020529  0.89869241  0.41392984  1  -0.0738  0  -0.240548  -0.378004  0  3.976063  0
+C  C149  1  0.43020332  0.60130633  0.08606996  1  -0.073849  0  -0.240495  -0.37798  0  3.976139  0
+C  C150  1  0.06979604  0.10130428  0.58607005  1  -0.073992  0  -0.2405  -0.378047  0  3.976251  0
+C  C151  1  0.56979532  0.39869454  0.91392910  1  -0.073815  0  -0.240541  -0.377991  0  3.976193  0
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+C  C153  1  0.20959196  0.43232376  0.03463607  1  -0.051582  0  -0.239229  -0.376855  0  3.98214  0
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+C  C155  1  0.79040668  0.56767628  0.96536286  1  -0.051604  0  -0.239274  -0.376966  0  3.982168  0
+C  C156  1  0.79268479  0.31135010  0.46605935  1  -0.078918  0  -0.237591  -0.373549  0  3.970668  0
+C  C157  1  0.29268231  0.18865012  0.03393999  1  -0.078834  0  -0.237544  -0.373505  0  3.970556  0
+C  C158  1  0.20731296  0.68864573  0.53393895  1  -0.07877  0  -0.237573  -0.373603  0  3.970589  0
+C  C159  1  0.70731813  0.81134992  0.96606041  1  -0.078908  0  -0.237546  -0.37352  0  3.970694  0
+C  C160  1  0.06687264  0.30165347  0.42196810  1  -0.050355  0  -0.241396  -0.382308  0  3.990199  0
+C  C161  1  0.56686942  0.19834570  0.07803218  1  -0.050352  0  -0.2414  -0.382327  0  3.990142  0
+C  C162  1  0.93312779  0.69834406  0.57803291  1  -0.050719  0  -0.241413  -0.382322  0  3.99016  0
+C  C163  1  0.43313011  0.80165604  0.92197092  1  -0.050953  0  -0.241383  -0.382286  0  3.990117  0
+C  C164  1  0.98561306  0.23182978  0.13448390  1  -0.348864  0  -0.108738  -0.259297  0  3.80147  0
+C  C165  1  0.48561214  0.26817090  0.36551835  1  -0.349021  0  -0.108749  -0.259289  0  3.801395  0
+C  C166  1  0.01439273  0.76817025  0.86551502  1  -0.349252  0  -0.108719  -0.259255  0  3.801396  0
+C  C167  1  0.51438472  0.73182582  0.63448499  1  -0.348882  0  -0.108785  -0.259454  0  3.801343  0
+C  C168  1  0.95554696  0.12103542  0.09966948  1  0.00695  0  -0.016021  0.166391  0  4.012193  0
+C  C169  1  0.45554699  0.37896881  0.40033332  1  0.00716  0  -0.015987  0.166475  0  4.01206  0
+C  C170  1  0.04445615  0.87896545  0.90033006  1  0.006956  0  -0.015981  0.166471  0  4.012119  0
+C  C171  1  0.54444897  0.62102959  0.59967076  1  0.007112  0  -0.01593  0.166648  0  4.011848  0
+C  C172  1  0.89500300  0.10412693  0.03752741  1  -0.068484  0  -0.096241  -0.148381  0  3.96439  0
+C  C173  1  0.39500370  0.39587769  0.46247499  1  -0.068957  0  -0.096255  -0.14848  0  3.96444  0
+C  C174  1  0.10500011  0.89587561  0.96247140  1  -0.06851  0  -0.096276  -0.148512  0  3.964424  0
+C  C175  1  0.60499584  0.60412156  0.53752971  1  -0.068721  0  -0.096325  -0.148622  0  3.964444  0
+C  C176  1  0.86807795  0.19341037  0.00941179  1  -0.075952  0  -0.097263  -0.078949  0  4.050135  0
+C  C177  1  0.36807923  0.30659946  0.49059189  1  -0.075641  0  -0.097322  -0.07914  0  4.050368  0
+C  C178  1  0.13192337  0.80659134  0.99058738  1  -0.075992  0  -0.097271  -0.078966  0  4.05025  0
+C  C179  1  0.63192388  0.69340314  0.50941331  1  -0.076174  0  -0.097232  -0.07896  0  4.050196  0
+C  C180  1  0.89972477  0.30242295  0.04369228  1  -0.092933  0  -0.102653  -0.102315  0  4.038424  0
+C  C181  1  0.39972240  0.19758417  0.45631245  1  -0.092888  0  -0.102617  -0.102168  0  4.038306  0
+C  C182  1  0.10028013  0.69758044  0.95630715  1  -0.09283  0  -0.102666  -0.102337  0  4.038509  0
+C  C183  1  0.60027714  0.80241591  0.54369237  1  -0.092515  0  -0.102668  -0.102362  0  4.038437  0
+C  C184  1  0.95722168  0.32122361  0.10643880  1  -0.025418  0  -0.098239  -0.074318  0  4.072581  0
+C  C185  1  0.45722044  0.17877978  0.39356437  1  -0.025315  0  -0.098265  -0.074388  0  4.072535  0
+C  C186  1  0.04278322  0.67877559  0.89356049  1  -0.024999  0  -0.098235  -0.074317  0  4.07254  0
+C  C187  1  0.54277731  0.82121945  0.60643885  1  -0.025359  0  -0.098234  -0.074217  0  4.072375  0
+C  C188  1  0.98982515  0.02164147  0.12593064  1  -0.083112  0  -0.247294  -0.427387  0  3.969108  0
+C  C189  1  0.48982721  0.47836001  0.37406928  1  -0.083329  0  -0.247291  -0.427434  0  3.969025  0
+C  C190  1  0.01017439  0.97835940  0.87406792  1  -0.083201  0  -0.247272  -0.427417  0  3.96906  0
+C  C191  1  0.51016875  0.52163921  0.62593149  1  -0.083552  0  -0.247229  -0.427427  0  3.969039  0
+C  C192  1  0.99446921  0.42967115  0.28003911  1  -0.354543  0  -0.105524  -0.243458  0  3.789836  0
+C  C193  1  0.49446456  0.07032609  0.21995918  1  -0.354455  0  -0.105518  -0.243425  0  3.789653  0
+C  C194  1  0.00553390  0.57032722  0.71996202  1  -0.354821  0  -0.105518  -0.243394  0  3.789833  0
+C  C195  1  0.50553319  0.92967142  0.78003887  1  -0.354479  0  -0.10553  -0.243396  0  3.789838  0
+C  C196  1  0.05005248  0.51848971  0.32753411  1  0.023517  0  -0.013587  0.176615  0  3.998189  0
+C  C197  1  0.55004980  0.98150727  0.17246366  1  0.023568  0  -0.013582  0.176655  0  3.99812  0
+C  C198  1  0.94994706  0.48150867  0.67246800  1  0.024096  0  -0.013626  0.176624  0  3.998162  0
+C  C199  1  0.44994974  0.01848858  0.82753561  1  0.023869  0  -0.013624  0.176487  0  3.998282  0
+C  C200  1  0.97846218  0.60781028  0.36294077  1  -0.010445  0  -0.099974  -0.14854  0  3.959302  0
+C  C201  1  0.47845899  0.89218813  0.13705797  1  -0.010931  0  -0.100029  -0.148621  0  3.959539  0
+C  C202  1  0.02153826  0.39219061  0.63706073  1  -0.011174  0  -0.099979  -0.148575  0  3.959401  0
+C  C203  1  0.52153787  0.10780858  0.86294389  1  -0.011284  0  -0.099998  -0.148653  0  3.959339  0
+C  C204  1  0.85617309  0.61122033  0.35013946  1  -0.047464  0  -0.097463  -0.077833  0  4.04801  0
+C  C205  1  0.35616901  0.88878305  0.14985764  1  -0.047253  0  -0.097414  -0.077707  0  4.048018  0
+C  C206  1  0.14382913  0.38878388  0.64985813  1  -0.047351  0  -0.097442  -0.07775  0  4.048022  0
+C  C207  1  0.64382606  0.11121699  0.85014129  1  -0.047407  0  -0.097441  -0.077701  0  4.047826  0
+C  C208  1  0.80233374  0.52435167  0.30176406  1  -0.073332  0  -0.105078  -0.108549  0  4.041799  0
+C  C209  1  0.30232808  0.97565539  0.19823215  1  -0.073355  0  -0.105147  -0.108724  0  4.041863  0
+C  C210  1  0.19767026  0.47565420  0.69823182  1  -0.073233  0  -0.105115  -0.108722  0  4.041913  0
+C  C211  1  0.69766788  0.02434880  0.80176348  1  -0.073185  0  -0.105122  -0.108712  0  4.04179  0
+C  C212  1  0.87182985  0.43333320  0.26768372  1  -0.083599  0  -0.104697  -0.086247  0  4.117703  0
+C  C213  1  0.37182520  0.06667152  0.23231281  1  -0.083659  0  -0.104728  -0.08634  0  4.117916  0
+C  C214  1  0.12817326  0.56667101  0.73231386  1  -0.083633  0  -0.104721  -0.086345  0  4.117873  0
+C  C215  1  0.62817434  0.93333100  0.76768354  1  -0.083758  0  -0.104713  -0.08629  0  4.117723  0
+C  C216  1  0.18256745  0.52123021  0.33999265  1  -0.10091  0  -0.244998  -0.422485  0  3.95981  0
+C  C217  1  0.68256660  0.97877179  0.16000580  1  -0.100944  0  -0.245023  -0.422539  0  3.959806  0
+C  C218  1  0.81743119  0.47877154  0.66001046  1  -0.100957  0  -0.245026  -0.422616  0  3.95977  0
+C  C219  1  0.31743383  0.02122740  0.83999300  1  -0.101041  0  -0.245019  -0.422524  0  3.959828  0
+O  O220  1  0.94824888  0.18242345  0.28172131  1  -1.001313  0  -0.53619  -0.742678  0  2.036402  0
+O  O221  1  0.44825323  0.31757998  0.21827990  1  -1.001355  0  -0.536188  -0.74264  0  2.036471  0
+O  O222  1  0.05174887  0.81757911  0.71827897  1  -1.001357  0  -0.536208  -0.742666  0  2.036424  0
+O  O223  1  0.55174542  0.68242091  0.78172112  1  -1.001333  0  -0.536239  -0.742696  0  2.036447  0
+O  O224  1  0.89691113  0.95931075  0.27913408  1  -0.850263  0  -0.536837  -0.648163  0  1.681118  0
+O  O225  1  0.39690400  0.54069071  0.22086467  1  -0.850156  0  -0.536817  -0.648136  0  1.681087  0
+O  O226  1  0.10310270  0.04068844  0.72086373  1  -0.850175  0  -0.536868  -0.648196  0  1.681297  0
+O  O227  1  0.60310447  0.45931185  0.77913562  1  -0.85018  0  -0.536867  -0.648193  0  1.681329  0
+O  O228  1  0.21799776  0.37660907  0.17819103  1  -1.006852  0  -0.53945  -0.742558  0  2.007536  0
+O  O229  1  0.71799644  0.12338327  0.32181011  1  -1.005187  0  -0.539416  -0.742566  0  2.007665  0
+O  O230  1  0.78200178  0.62339772  0.82181332  1  -1.006868  0  -0.539429  -0.742557  0  2.007592  0
+O  O231  1  0.28200310  0.87660836  0.67818706  1  -1.006867  0  -0.539459  -0.742575  0  2.007643  0

qmof_database/relaxed_structures/qmof-65356da.cif

@@ -0,0 +1,156 @@
+# generated using pymatgen
+data_CdH8C10SN4O3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.15638923
+_cell_length_b   10.09186468
+_cell_length_c   15.04208879
+_cell_angle_alpha   73.29892696
+_cell_angle_beta   86.50982769
+_cell_angle_gamma   83.34610687
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH8C10SN4O3
+_chemical_formula_sum   'Cd4 H32 C40 S4 N16 O12'
+_cell_volume   1321.80881753
+_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_charge
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_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  0.14239068  0.57699947  0.26768270  1  0  1.164736  0  1.806272  0  1.350019  0  0.971821  0  2.288853  0  0  1.022318  0  2.237523  0  0  0.821409  0.936279  0  2.323596  0
+Cd  Cd1  1  0.85761334  0.42300081  0.73231504  1  0  1.164744  0  1.806209  0  1.349987  0  0.971819  0  2.288776  0  0  1.022319  0  2.237445  0  0  0.821428  0.93627  0  2.323517  0
+Cd  Cd2  1  0.53849208  0.74633941  0.28162383  1  0  1.067032  0  1.751918  0  1.268203  0  0.890665  0  2.201286  0  0  0.945279  0  2.152061  0  0  0.717457  0.852226  0  2.234607  0
+Cd  Cd3  1  0.46151157  0.25366395  0.71837536  1  0  1.067014  0  1.752037  0  1.268161  0  0.890647  0  2.201415  0  0  0.94526  0  2.152194  0  0  0.717444  0.852207  0  2.234734  0
+H  H4  1  0.81096259  0.53410340  0.18394027  1  0  0.120846  0  0.938395  0  0.206436  0  0.128628  0  1.002429  0  0  0.131227  0  0.999387  0  0  0.145163  0.126734  0  1.004534  0
+H  H5  1  0.18903081  0.46589376  0.81605904  1  0  0.120861  0  0.938354  0  0.206484  0  0.128654  0  1.00235  0  0  0.131256  0  0.999306  0  0  0.145169  0.126758  0  1.004456  0
+H  H6  1  0.03111945  0.25811692  0.04327791  1  0  0.117577  0  0.903607  0  0.172563  0  0.132022  0  0.954415  0  0  0.134748  0  0.951416  0  0  0.150981  0.129843  0  0.956912  0
+H  H7  1  0.96888123  0.74188330  0.95672327  1  0  0.117574  0  0.903621  0  0.172546  0  0.132019  0  0.954434  0  0  0.134744  0  0.951435  0  0  0.150982  0.12984  0  0.956929  0
+H  H8  1  0.80769774  0.34217084  0.94733240  1  0  0.113446  0  0.975405  0  0.109868  0  0.117034  0  1.051369  0  0  0.120673  0  1.048364  0  0  0.106374  0.114417  0  1.05354  0
+H  H9  1  0.19229919  0.65782427  0.05266518  1  0  0.113476  0  0.97544  0  0.109888  0  0.117073  0  1.051408  0  0  0.120709  0  1.048399  0  0  0.106389  0.114453  0  1.053578  0
+H  H10  1  0.34991504  0.30184239  0.01848128  1  0  0.104353  0  0.951335  0  0.130302  0  0.110544  0  1.018501  0  0  0.114659  0  1.014828  0  0  0.102949  0.107533  0  1.021221  0
+H  H11  1  0.65008096  0.69816100  0.98151747  1  0  0.104342  0  0.951317  0  0.130372  0  0.110572  0  1.018438  0  0  0.114689  0  1.014762  0  0  0.102971  0.107539  0  1.02118  0
+H  H12  1  0.38604066  0.33193701  0.17305503  1  0  0.094076  0  0.986789  0  0.116798  0  0.097993  0  1.058535  0  0  0.100613  0  1.057534  0  0  0.098406  0.095975  0  1.059631  0
+H  H13  1  0.61395566  0.66806324  0.82694495  1  0  0.094084  0  0.98681  0  0.116883  0  0.09799  0  1.058562  0  0  0.100608  0  1.057566  0  0  0.098417  0.095973  0  1.05966  0
+H  H14  1  0.63468375  0.36370983  0.21748389  1  0  0.102361  0  0.975865  0  0.117608  0  0.105534  0  1.051793  0  0  0.108686  0  1.050454  0  0  0.097933  0.103276  0  1.052801  0
+H  H15  1  0.36531622  0.63628734  0.78251456  1  0  0.102365  0  0.975844  0  0.117575  0  0.10553  0  1.051781  0  0  0.108682  0  1.050442  0  0  0.097918  0.103272  0  1.052789  0
+H  H16  1  0.99233072  0.71733935  0.44483765  1  0  0.123767  0  0.920244  0  0.177007  0  0.134608  0  0.977822  0  0  0.136746  0  0.975524  0  0  0.150303  0.133073  0  0.979416  0
+H  H17  1  0.00766861  0.28266290  0.55516586  1  0  0.123795  0  0.92018  0  0.177007  0  0.134593  0  0.977797  0  0  0.136731  0  0.975502  0  0  0.150311  0.133059  0  0.979392  0
+H  H18  1  0.40762581  0.84646368  0.47358756  1  0  0.119315  0  0.955492  0  0.224721  0  0.122872  0  1.026246  0  0  0.126135  0  1.022062  0  0  0.135644  0.120498  0  1.02912  0
+H  H19  1  0.59237165  0.15354705  0.52640647  1  0  0.119302  0  0.955537  0  0.224701  0  0.122873  0  1.026274  0  0  0.126137  0  1.02209  0  0  0.135644  0.120499  0  1.029149  0
+H  H20  1  0.28718949  0.00288940  0.53588253  1  0  0.109596  0  0.998082  0  0.132554  0  0.11187  0  1.075427  0  0  0.115817  0  1.072291  0  0  0.097015  0.109019  0  1.077746  0
+H  H21  1  0.71280496  0.99711813  0.46411617  1  0  0.109638  0  0.998055  0  0.132526  0  0.111888  0  1.075428  0  0  0.115829  0  1.072302  0  0  0.097027  0.109036  0  1.077745  0
+H  H22  1  0.99245465  0.98700929  0.77105480  1  0  0.085728  0  0.964357  0  0.092347  0  0.097358  0  1.026909  0  0  0.100854  0  1.023987  0  0  0.10046  0.09476  0  1.029212  0
+H  H23  1  0.00754603  0.01299093  0.22894638  1  0  0.08576  0  0.964309  0  0.092375  0  0.097376  0  1.026877  0  0  0.100873  0  1.023953  0  0  0.100485  0.094778  0  1.02918  0
+H  H24  1  0.85158765  0.82198470  0.72483839  1  0  0.094017  0  0.970873  0  0.109025  0  0.101294  0  1.036131  0  0  0.103815  0  1.035488  0  0  0.099151  0.0995  0  1.036667  0
+H  H25  1  0.14841204  0.17801447  0.27516368  1  0  0.094076  0  0.970844  0  0.108874  0  0.101353  0  1.036092  0  0  0.103868  0  1.035463  0  0  0.099164  0.099561  0  1.036631  0
+H  H26  1  0.93946407  0.73085515  0.59339176  1  0  0.110024  0  0.964119  0  0.106451  0  0.119257  0  1.028012  0  0  0.121513  0  1.027415  0  0  0.107486  0.117565  0  1.028724  0
+H  H27  1  0.06053891  0.26914403  0.40660955  1  0  0.110009  0  0.964134  0  0.10628  0  0.119253  0  1.028018  0  0  0.121508  0  1.027423  0  0  0.107475  0.117563  0  1.028728  0
+H  H28  1  0.94097813  0.82712050  0.19034174  1  0  0.434252  0  0.869245  0  0.666912  0  0.399611  0  0.938147  0  0  0.411466  0  0.921019  0  0  0.28092  0.391171  0  0.950348  0
+H  H29  1  0.05903029  0.17287863  0.80966141  1  0  0.434294  0  0.869165  0  0.66688  0  0.399651  0  0.938081  0  0  0.411505  0  0.920956  0  0  0.280929  0.391202  0  0.950292  0
+H  H30  1  0.10877454  0.84228430  0.15310202  1  0  0.419625  0  0.832898  0  0.59818  0  0.40134  0  0.889302  0  0  0.409928  0  0.879396  0  0  0.31014  0.395145  0  0.896586  0
+H  H31  1  0.89123451  0.15770970  0.84689806  1  0  0.419639  0  0.832909  0  0.597644  0  0.401357  0  0.889309  0  0  0.409944  0  0.879404  0  0  0.310145  0.395158  0  0.896591  0
+H  H32  1  0.43145401  0.04056803  0.25108617  1  0  0.379695  0  0.92724  0  0.625301  0  0.347606  0  1.003421  0  0  0.357088  0  0.990095  0  0  0.265131  0.340913  0  1.012812  0
+H  H33  1  0.56855096  0.95943325  0.74891336  1  0  0.379672  0  0.927254  0  0.625308  0  0.347586  0  1.003445  0  0  0.357067  0  0.990121  0  0  0.265125  0.340895  0  1.012835  0
+H  H34  1  0.49964917  0.03230763  0.15543009  1  0  0.419473  0  0.823095  0  0.601152  0  0.403794  0  0.875699  0  0  0.411397  0  0.867765  0  0  0.313495  0.398528  0  0.881172  0
+H  H35  1  0.50035219  0.96769679  0.84456831  1  0  0.419533  0  0.82306  0  0.601192  0  0.403858  0  0.875656  0  0  0.411462  0  0.867722  0  0  0.313543  0.398595  0  0.881132  0
+C  C36  1  0.89843455  0.47193278  0.15770314  1  0  0.172495  0  3.615784  0  1.019438  0  0.11139  0  3.877482  0  0  0.12476  0  3.890498  0  0  0.165057  0.102666  0  3.8685  0
+C  C37  1  0.10156091  0.52806541  0.84229658  1  0  0.17239  0  3.615687  0  1.019407  0  0.111263  0  3.877407  0  0  0.124632  0  3.890425  0  0  0.164989  0.10254  0  3.86842  0
+C  C38  1  0.01217901  0.33159774  0.08418798  1  0  0.143513  0  3.642478  0  0.977114  0  0.084846  0  3.921837  0  0  0.095848  0  3.933132  0  0  0.155331  0.077744  0  3.91406  0
+C  C39  1  0.98781950  0.66840250  0.91581261  1  0  0.143504  0  3.642433  0  0.977513  0  0.084814  0  3.921786  0  0  0.095816  0  3.933083  0  0  0.155331  0.077714  0  3.914006  0
+C  C40  1  0.73477763  0.35548946  0.08447744  1  0  0.170974  0  3.777857  0  0.250608  0  0.165397  0  4.027845  0  0  0.168872  0  4.050696  0  0  0.090266  0.162887  0  4.012429  0
+C  C41  1  0.26522343  0.64450769  0.91552164  1  0  0.171075  0  3.777677  0  0.250627  0  0.165432  0  4.027729  0  0  0.16891  0  4.050577  0  0  0.090256  0.16292  0  4.012311  0
+C  C42  1  0.71657496  0.33671281  0.99775355  1  0  -0.140189  0  3.699866  0  0.017069  0  -0.174402  0  3.951477  0  0  -0.175352  0  3.971103  0  0  -0.083241  -0.173544  0  3.938198  0
+C  C43  1  0.28342203  0.66328119  0.00224823  1  0  -0.140294  0  3.699868  0  0.016873  0  -0.174543  0  3.951579  0  0  -0.175487  0  3.971194  0  0  -0.083289  -0.173685  0  3.938299  0
+C  C44  1  0.57702457  0.31625163  0.97441690  1  0  -0.057669  0  3.774117  0  -0.016656  0  -0.027453  0  3.997453  0  0  -0.036415  0  4.022177  0  0  -0.019096  -0.021814  0  3.980845  0
+C  C45  1  0.42297144  0.68374134  0.02558443  1  0  -0.057628  0  3.773981  0  -0.016957  0  -0.027437  0  3.997339  0  0  -0.036399  0  4.022066  0  0  -0.019097  -0.021799  0  3.980725  0
+C  C46  1  0.45863837  0.31464941  0.03813754  1  0  -0.068424  0  3.729635  0  0.000979  0  -0.097284  0  3.980938  0  0  -0.096349  0  4.00005  0  0  -0.081917  -0.097602  0  3.967833  0
+C  C47  1  0.54136083  0.68534462  0.96186217  1  0  -0.068422  0  3.729577  0  0.000963  0  -0.097293  0  3.980844  0  0  -0.09636  0  3.999958  0  0  -0.081914  -0.097583  0  3.967737  0
+C  C48  1  0.47939171  0.33182968  0.12488797  1  0  -0.064736  0  3.784502  0  -0.065429  0  -0.076192  0  4.038552  0  0  -0.07949  0  4.060918  0  0  -0.089633  -0.073964  0  4.023538  0
+C  C49  1  0.52060944  0.66816640  0.87511263  1  0  -0.06479  0  3.784522  0  -0.065509  0  -0.076263  0  4.0386  0  0  -0.079563  0  4.060967  0  0  -0.089706  -0.074036  0  4.023584  0
+C  C50  1  0.61804685  0.35131554  0.14922516  1  0  -0.121054  0  3.705914  0  -0.034031  0  -0.145434  0  3.958882  0  0  -0.147311  0  3.979014  0  0  -0.083325  -0.144025  0  3.945345  0
+C  C51  1  0.38195322  0.64868056  0.85077481  1  0  -0.12104  0  3.705897  0  -0.033955  0  -0.145366  0  3.958811  0  0  -0.147242  0  3.978944  0  0  -0.08325  -0.143955  0  3.945275  0
+C  C52  1  0.55178261  0.30159645  0.88055836  1  0  0.65367  0  3.899676  0  1.574069  0  0.605403  0  4.180902  0  0  0.640558  0  4.175075  0  0  0.200765  0.581596  0  4.184275  0
+C  C53  1  0.44821559  0.69839652  0.11944291  1  0  0.653756  0  3.899565  0  1.574354  0  0.605555  0  4.180681  0  0  0.640708  0  4.174858  0  0  0.200821  0.58175  0  4.184053  0
+C  C54  1  0.10579825  0.73997129  0.43333188  1  0  0.181658  0  3.616455  0  1.039584  0  0.115685  0  3.889349  0  0  0.128752  0  3.902292  0  0  0.169026  0.107156  0  3.880322  0
+C  C55  1  0.89420112  0.26003102  0.56666830  1  0  0.181607  0  3.61637  0  1.040008  0  0.115676  0  3.889261  0  0  0.128741  0  3.902206  0  0  0.168991  0.107147  0  3.880235  0
+C  C56  1  0.31874971  0.80770929  0.44699818  1  0  0.183061  0  3.607782  0  0.994033  0  0.117989  0  3.880558  0  0  0.132807  0  3.890925  0  0  0.16718  0.108509  0  3.872935  0
+C  C57  1  0.68125034  0.19229721  0.55299988  1  0  0.182933  0  3.607803  0  0.994151  0  0.117852  0  3.880554  0  0  0.132669  0  3.890925  0  0  0.167088  0.108376  0  3.872928  0
+C  C58  1  0.12207220  0.85781691  0.55828023  1  0  0.177446  0  3.772289  0  0.246401  0  0.173048  0  4.019218  0  0  0.176939  0  4.041817  0  0  0.093387  0.170321  0  4.004117  0
+C  C59  1  0.87792977  0.14218119  0.44172330  1  0  0.177493  0  3.772388  0  0.246523  0  0.173088  0  4.019309  0  0  0.176982  0  4.041906  0  0  0.093428  0.170359  0  4.004204  0
+C  C60  1  0.19532806  0.95829677  0.57908687  1  0  -0.142573  0  3.715956  0  0.073141  0  -0.175999  0  3.967508  0  0  -0.176981  0  3.986708  0  0  -0.085516  -0.175177  0  3.954301  0
+C  C61  1  0.80467249  0.04170447  0.42091546  1  0  -0.142736  0  3.716  0  0.073178  0  -0.176124  0  3.967524  0  0  -0.177099  0  3.986705  0  0  -0.085578  -0.175287  0  3.95433  0
+C  C62  1  0.15028886  0.00344547  0.65697388  1  0  -0.057231  0  3.77425  0  -0.097002  0  -0.030127  0  4.006203  0  0  -0.038082  0  4.029342  0  0  -0.021346  -0.024952  0  3.990579  0
+C  C63  1  0.84971294  0.99655477  0.34302594  1  0  -0.05716  0  3.774119  0  -0.096969  0  -0.030074  0  4.006078  0  0  -0.038025  0  4.029216  0  0  -0.021353  -0.024936  0  3.990504  0
+C  C64  1  0.02705144  0.95265381  0.71005550  1  0  -0.07482  0  3.738458  0  -0.037062  0  -0.103659  0  3.989938  0  0  -0.103675  0  4.010126  0  0  -0.090154  -0.103312  0  3.976195  0
+C  C65  1  0.97295130  0.04734742  0.28994677  1  0  -0.074827  0  3.738356  0  -0.037002  0  -0.103644  0  3.989834  0  0  -0.10366  0  4.010021  0  0  -0.090154  -0.103285  0  3.976103  0
+C  C66  1  0.94909257  0.85909884  0.68478936  1  0  -0.054571  0  3.763277  0  -0.079404  0  -0.06895  0  4.021878  0  0  -0.071524  0  4.044512  0  0  -0.092816  -0.067302  0  4.006533  0
+C  C67  1  0.05091345  0.14090239  0.31521281  1  0  -0.054673  0  3.763354  0  -0.079191  0  -0.06906  0  4.021966  0  0  -0.071637  0  4.044599  0  0  -0.092868  -0.067413  0  4.006623  0
+C  C68  1  0.99751827  0.80872009  0.60973638  1  0  -0.125845  0  3.703142  0  0.035378  0  -0.152224  0  3.959363  0  0  -0.154716  0  3.980584  0  0  -0.08579  -0.15057  0  3.945655  0
+C  C69  1  0.00248375  0.19127808  0.39026382  1  0  -0.125797  0  3.7032  0  0.035166  0  -0.15217  0  3.959408  0  0  -0.154661  0  3.980626  0  0  -0.085767  -0.150519  0  3.945701  0
+C  C70  1  0.23981802  0.10096133  0.68355750  1  0  0.631567  0  3.929514  0  1.606465  0  0.580289  0  4.220339  0  0  0.61451  0  4.214984  0  0  0.194686  0.55681  0  4.223493  0
+C  C71  1  0.76018583  0.89903992  0.31644340  1  0  0.631537  0  3.92949  0  1.606474  0  0.580252  0  4.220334  0  0  0.614471  0  4.214979  0  0  0.194659  0.556784  0  4.223491  0
+C  C72  1  0.80776864  0.51906703  0.36489225  1  0  0.299195  0  4.013403  0  0.580907  0  0.277984  0  4.320514  0  0  0.30062  0  4.334372  0  0  0.142968  0.262168  0  4.312091  0
+C  C73  1  0.19223598  0.48093736  0.63510739  1  0  0.299141  0  4.013491  0  0.580928  0  0.277933  0  4.320583  0  0  0.300564  0  4.33444  0  0  0.142942  0.262119  0  4.312165  0
+C  C74  1  0.35988437  0.28003234  0.35127717  1  0  0.324008  0  4.031983  0  0.587272  0  0.305322  0  4.32761  0  0  0.328837  0  4.340156  0  0  0.150069  0.289336  0  4.318679  0
+C  C75  1  0.64011766  0.71996584  0.64872236  1  0  0.323881  0  4.031766  0  0.587681  0  0.305192  0  4.327417  0  0  0.328709  0  4.339966  0  0  0.150021  0.289204  0  4.318479  0
+S  S76  1  0.63727900  0.48482080  0.36924751  1  0  -0.309627  0  2.176961  0  0.083482  0  -0.283016  0  2.509372  0  0  -0.301028  0  2.5027  0  0  -0.124195  -0.270487  0  2.513741  0
+S  S77  1  0.36273258  0.51518053  0.63074848  1  0  -0.309735  0  2.176781  0  0.083276  0  -0.283124  0  2.509186  0  0  -0.301137  0  2.502515  0  0  -0.124263  -0.270594  0  2.513555  0
+S  S78  1  0.45066292  0.12712251  0.37372146  1  0  -0.35527  0  2.154878  0  0.078697  0  -0.328905  0  2.473146  0  0  -0.345838  0  2.46758  0  0  -0.129663  -0.316956  0  2.476503  0
+S  S79  1  0.54933963  0.87288084  0.62627842  1  0  -0.35523  0  2.154742  0  0.078427  0  -0.328861  0  2.473015  0  0  -0.345793  0  2.46745  0  0  -0.129657  -0.316915  0  2.476372  0
+N  N80  1  0.19598888  0.70791689  0.36925662  1  0  -0.252656  0  3.130859  0  -0.767339  0  -0.197807  0  3.419036  0  0  -0.212725  0  3.43615  0  0  -0.23061  -0.187352  0  3.406628  0
+N  N81  1  0.80400809  0.29208752  0.63074258  1  0  -0.252627  0  3.130917  0  -0.767727  0  -0.197788  0  3.419083  0  0  -0.212706  0  3.436197  0  0  -0.230588  -0.187334  0  3.406676  0
+N  N82  1  0.33009676  0.75084395  0.37800467  1  0  -0.242927  0  3.160033  0  -0.769646  0  -0.182847  0  3.443166  0  0  -0.199465  0  3.460744  0  0  -0.235523  -0.17156  0  3.43056  0
+N  N83  1  0.66990088  0.24916464  0.62199241  1  0  -0.242871  0  3.160058  0  -0.76972  0  -0.182761  0  3.443153  0  0  -0.199376  0  3.460731  0  0  -0.235499  -0.171475  0  3.430547  0
+N  N84  1  0.17784868  0.80490753  0.48325640  1  0  -0.112759  0  3.56006  0  -1.304489  0  -0.021896  0  3.772962  0  0  -0.038871  0  3.796507  0  0  -0.208681  -0.0108  0  3.757088  0
+N  N85  1  0.82215168  0.19509583  0.51674289  1  0  -0.112709  0  3.560103  0  -1.304526  0  -0.021863  0  3.773013  0  0  -0.038836  0  3.796558  0  0  -0.20863  -0.010768  0  3.757137  0
+N  N86  1  0.04159123  0.47102411  0.16567518  1  0  -0.282689  0  3.15996  0  -0.796312  0  -0.217399  0  3.453259  0  0  -0.235247  0  3.470724  0  0  -0.235202  -0.205155  0  3.441153  0
+N  N87  1  0.95840191  0.52897509  0.83432576  1  0  -0.282604  0  3.159863  0  -0.797071  0  -0.217316  0  3.453171  0  0  -0.235164  0  3.470638  0  0  -0.235135  -0.205068  0  3.44106  0
+N  N88  1  0.11441896  0.38207775  0.11917432  1  0  -0.216366  0  2.947761  0  -0.723314  0  -0.197031  0  3.238278  0  0  -0.204157  0  3.253697  0  0  -0.217889  -0.192201  0  3.227737  0
+N  N89  1  0.88557623  0.61792245  0.88082837  1  0  -0.216339  0  2.947829  0  -0.722699  0  -0.197008  0  3.238351  0  0  -0.204134  0  3.253773  0  0  -0.217872  -0.192177  0  3.227807  0
+N  N90  1  0.87456059  0.38431457  0.10709133  1  0  -0.111978  0  3.58617  0  -1.318538  0  -0.023535  0  3.804266  0  0  -0.039543  0  3.828472  0  0  -0.213098  -0.012967  0  3.787731  0
+N  N91  1  0.12543805  0.61568466  0.89290744  1  0  -0.112017  0  3.586042  0  -1.318761  0  -0.023491  0  3.804088  0  0  -0.039499  0  3.828295  0  0  -0.213114  -0.012923  0  3.78755  0
+N  N92  1  0.29534886  0.39284512  0.33408549  1  0  -0.577075  0  2.881238  0  -1.375844  0  -0.511698  0  3.160859  0  0  -0.535107  0  3.163463  0  0  -0.413527  -0.495386  0  3.158455  0
+N  N93  1  0.70465551  0.60715205  0.66591215  1  0  -0.576977  0  2.88117  0  -1.375976  0  -0.511588  0  3.160782  0  0  -0.534998  0  3.163391  0  0  -0.413484  -0.495277  0  3.158372  0
+N  N94  1  0.93264810  0.54108562  0.36179070  1  0  -0.563354  0  2.848035  0  -1.320597  0  -0.509893  0  3.127748  0  0  -0.531301  0  3.132974  0  0  -0.39854  -0.495334  0  3.124877  0
+N  N95  1  0.06737171  0.45891976  0.63820962  1  0  -0.5632  0  2.848246  0  -1.320403  0  -0.509727  0  3.127918  0  0  -0.53113  0  3.133145  0  0  -0.398455  -0.495159  0  3.125042  0
+O  O96  1  0.34563698  0.14768275  0.62848616  1  0  -0.615872  0  1.984787  0  -1.182635  0  -0.547648  0  2.22312  0  0  -0.577502  0  2.215882  0  0  -0.327337  -0.526935  0  2.227471  0
+O  O97  1  0.65436668  0.85232063  0.37151237  1  0  -0.61588  0  1.984948  0  -1.182632  0  -0.54761  0  2.223206  0  0  -0.577464  0  2.215968  0  0  -0.327319  -0.526895  0  2.227552  0
+O  O98  1  0.21270101  0.12976950  0.76044825  1  0  -0.653286  0  1.979217  0  -1.218694  0  -0.587425  0  2.198644  0  0  -0.614482  0  2.187637  0  0  -0.329392  -0.568177  0  2.205759  0
+O  O99  1  0.78730600  0.87023277  0.23955303  1  0  -0.653245  0  1.979114  0  -1.218719  0  -0.587394  0  2.198541  0  0  -0.614452  0  2.187533  0  0  -0.329367  -0.568152  0  2.205661  0
+O  O100  1  0.65827286  0.30570866  0.82123928  1  0  -0.676907  0  2.038225  0  -1.220233  0  -0.603953  0  2.294839  0  0  -0.633948  0  2.282517  0  0  -0.338273  -0.582984  0  2.302797  0
+O  O101  1  0.34172590  0.69428954  0.17875967  1  0  -0.676906  0  2.038192  0  -1.220268  0  -0.603977  0  2.294789  0  0  -0.633963  0  2.282447  0  0  -0.338251  -0.583007  0  2.302749  0
+O  O102  1  0.42205415  0.28291132  0.86335627  1  0  -0.621083  0  1.967401  0  -1.173233  0  -0.556565  0  2.201442  0  0  -0.586068  0  2.192072  0  0  -0.32887  -0.535994  0  2.207074  0
+O  O103  1  0.57794198  0.71708061  0.13664525  1  0  -0.621138  0  1.967279  0  -1.173117  0  -0.556639  0  2.201298  0  0  -0.586141  0  2.191923  0  0  -0.328937  -0.53607  0  2.206927  0
+O  O104  1  0.02942302  0.78289915  0.16184544  1  0  -0.833928  0  1.839348  0  -1.243054  0  -0.778011  0  2.028999  0  0  -0.799073  0  1.999281  0  0  -0.585522  -0.763018  0  2.049894  0
+O  O105  1  0.97058131  0.21709798  0.83815421  1  0  -0.833958  0  1.839277  0  -1.24249  0  -0.778051  0  2.028899  0  0  -0.79911  0  1.999185  0  0  -0.585535  -0.763047  0  2.049791  0
+O  O106  1  0.43309663  0.98697766  0.20503360  1  0  -0.784627  0  1.855939  0  -1.22653  0  -0.731885  0  2.025407  0  0  -0.751259  0  2.000435  0  0  -0.579976  -0.718118  0  2.042691  0
+O  O107  1  0.56691051  0.01302360  0.79496653  1  0  -0.784684  0  1.855936  0  -1.226583  0  -0.731943  0  2.025398  0  0  -0.751316  0  2.000425  0  0  -0.580032  -0.718177  0  2.04268  0

qmof_database/relaxed_structures/qmof-6ae77da.cif

@@ -0,0 +1,221 @@
+# generated using pymatgen
+data_CuH18C18SBr2N6O
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.45775179
+_cell_length_b   15.10012844
+_cell_length_c   21.02506195
+_cell_angle_alpha   90.00045586
+_cell_angle_beta   90.00448086
+_cell_angle_gamma   89.99887976
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH18C18SBr2N6O
+_chemical_formula_sum   'Cu4 H72 C72 S4 Br8 N24 O4'
+_cell_volume   2685.17663567
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.19528313  0.00321292  0.89896213  1  0.855195  -0.458859  0.582785  0.599397  -0.60815  2.349451  -0.462
+Cu  Cu1  1  0.80468961  0.99679662  0.39899621  1  0.854896  -0.458856  0.582708  0.599197  -0.608186  2.349158  -0.462
+Cu  Cu2  1  0.69524556  0.49677453  0.89896294  1  0.854587  -0.458823  0.582803  0.599507  -0.60814  2.349326  -0.462
+Cu  Cu3  1  0.30470944  0.50322044  0.39897829  1  0.854783  -0.458865  0.582699  0.599271  -0.608203  2.349331  -0.462
+H  H4  1  0.92679822  0.83273419  0.34348982  1  0.09722  -0.002417  0.117074  0.08397  -0.001125  1.030155  -0.002
+H  H5  1  0.07317029  0.16724423  0.84345292  1  0.096138  -0.002416  0.117056  0.08408  -0.001123  1.02985  -0.002
+H  H6  1  0.42681871  0.66728767  0.34347991  1  0.096525  -0.002416  0.117116  0.084048  -0.001124  1.030206  -0.002
+H  H7  1  0.57314743  0.33273248  0.84344998  1  0.095835  -0.002416  0.117079  0.084203  -0.001124  1.02981  -0.002
+H  H8  1  0.88689063  0.66950540  0.35864553  1  0.0882  -0.001316  0.09607  0.114325  -0.000771  1.035502  -0.001
+H  H9  1  0.11307302  0.33049506  0.85860295  1  0.088335  -0.001316  0.096007  0.114264  -0.000774  1.035502  -0.001
+H  H10  1  0.38688107  0.83051305  0.35863840  1  0.088641  -0.001316  0.096088  0.114337  -0.000771  1.035493  -0.001
+H  H11  1  0.61308494  0.16948807  0.85861531  1  0.088789  -0.001316  0.096066  0.114467  -0.000773  1.035684  -0.001
+H  H12  1  0.70149751  0.61821121  0.44519631  1  0.138704  -0.000269  0.098926  0.112969  4.4e-05  1.01919  0.0
+H  H13  1  0.29841471  0.38179424  0.94516985  1  0.138691  -0.000269  0.099089  0.113228  4.4e-05  1.019505  0.0
+H  H14  1  0.20148948  0.88180408  0.44519183  1  0.138356  -0.000268  0.098983  0.113021  4.5e-05  1.019202  0.0
+H  H15  1  0.79845820  0.11820601  0.94517432  1  0.13851  -0.000269  0.099037  0.113104  4.4e-05  1.019592  0.0
+H  H16  1  0.63198001  0.97773394  0.49543212  1  0.071355  0.000509  0.094727  0.092926  0.000642  1.053124  0.0
+H  H17  1  0.36793052  0.02227077  0.99540889  1  0.071087  0.00051  0.094736  0.092937  0.000642  1.052888  0.0
+H  H18  1  0.13202747  0.52228061  0.49540906  1  0.071377  0.000508  0.094802  0.092993  0.000642  1.053017  0.0
+H  H19  1  0.86793981  0.47772278  0.99539628  1  0.071348  0.000509  0.094729  0.092959  0.000642  1.052919  0.0
+H  H20  1  0.44972594  0.93150459  0.58214895  1  0.102444  -0.000312  0.111249  0.118269  -0.000302  0.994519  0.0
+H  H21  1  0.55023451  0.06847805  0.08212422  1  0.102914  -0.000313  0.111246  0.118278  -0.000303  0.994485  0.0
+H  H22  1  0.94973827  0.56848939  0.58212414  1  0.103175  -0.000313  0.111208  0.118328  -0.000302  0.994314  0.0
+H  H23  1  0.05021626  0.43151246  0.08211526  1  0.103173  -0.000312  0.111268  0.118357  -0.000302  0.994617  0.0
+H  H24  1  0.52593512  0.65691952  0.53263831  1  0.113217  -0.000646  0.094012  0.099487  -0.000287  1.074959  0.0
+H  H25  1  0.47405319  0.34308904  0.03263111  1  0.113211  -0.000646  0.093978  0.099453  -0.000287  1.074737  0.0
+H  H26  1  0.02594162  0.84308391  0.53264028  1  0.113043  -0.000645  0.093978  0.099422  -0.000287  1.074998  0.0
+H  H27  1  0.97407388  0.15689683  0.03262819  1  0.113352  -0.000646  0.093935  0.099367  -0.000288  1.074539  0.0
+H  H28  1  0.96350084  0.74353788  0.75988836  1  0.10019  -5.5e-05  0.103237  0.12097  1e-06  1.021644  0.0
+H  H29  1  0.03647721  0.25644288  0.25992383  1  0.100102  -5.5e-05  0.103199  0.120884  1e-06  1.021878  0.0
+H  H30  1  0.46352256  0.75646136  0.75987846  1  0.100063  -5.5e-05  0.103258  0.121054  1e-06  1.021448  0.0
+H  H31  1  0.53648268  0.24356509  0.25992613  1  0.099941  -5.5e-05  0.103214  0.12092  1e-06  1.021781  0.0
+H  H32  1  0.94333146  0.64730001  0.80863395  1  0.116717  -3.3e-05  0.091318  0.128748  0.00021  1.034692  0.0
+H  H33  1  0.05668713  0.35267536  0.30864811  1  0.116388  -3.3e-05  0.091419  0.128816  0.00021  1.034609  0.0
+H  H34  1  0.44337424  0.85269073  0.80863265  1  0.117084  -3.2e-05  0.091314  0.128742  0.00021  1.034869  0.0
+H  H35  1  0.55669164  0.14733034  0.30865275  1  0.116498  -3.3e-05  0.091373  0.128685  0.00021  1.034808  0.0
+H  H36  1  0.21318048  0.61665850  0.88124278  1  0.103774  -0.000134  0.106089  0.111923  6.3e-05  0.998261  0.0
+H  H37  1  0.78677880  0.38335944  0.38122601  1  0.103558  -0.000134  0.106055  0.111811  6.3e-05  0.998158  0.0
+H  H38  1  0.71321830  0.88332337  0.88123727  1  0.104277  -0.000134  0.106218  0.112146  6.3e-05  0.997938  0.0
+H  H39  1  0.28677053  0.11665748  0.38123200  1  0.103893  -0.000133  0.106091  0.112  6.4e-05  0.997863  0.0
+H  H40  1  0.36081410  0.69608213  0.96690368  1  0.141355  -0.001289  0.101756  0.118101  -0.000749  1.0124  -0.001
+H  H41  1  0.63919286  0.30395669  0.46689779  1  0.14115  -0.00129  0.101753  0.118175  -0.000749  1.012323  -0.001
+H  H42  1  0.86081129  0.80388543  0.96691010  1  0.141656  -0.001288  0.101847  0.118174  -0.000749  1.012364  -0.001
+H  H43  1  0.13918622  0.19608054  0.46689754  1  0.141657  -0.00129  0.101799  0.118085  -0.000749  1.012496  -0.001
+H  H44  1  0.34675557  0.86234239  0.97111700  1  0.078189  -0.00183  0.11744  0.087712  -0.000773  0.986111  -0.001
+H  H45  1  0.65329255  0.13771236  0.47115673  1  0.077851  -0.001835  0.117452  0.087662  -0.000775  0.986373  -0.001
+H  H46  1  0.84670607  0.63762402  0.97111730  1  0.07836  -0.001832  0.117331  0.087632  -0.000773  0.986265  -0.001
+H  H47  1  0.15332076  0.36232213  0.47115548  1  0.078351  -0.001835  0.11748  0.087747  -0.000775  0.986474  -0.001
+H  H48  1  0.06319028  0.87181293  0.81033468  1  0.158085  -0.002052  0.117226  0.096836  -0.000982  1.035137  -0.001
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+N  N166  1  0.77681900  0.66635994  0.64293859  1  -0.699531  -0.000764  -0.233722  -0.257899  -0.000444  3.244466  0.0
+N  N167  1  0.22319417  0.33363269  0.14294469  1  -0.699551  -0.000765  -0.233716  -0.257907  -0.000445  3.245379  0.0
+N  N168  1  0.18532291  0.79383216  0.68914215  1  -0.716497  -0.000388  -0.242203  -0.267696  -0.000174  3.277896  0.0
+N  N169  1  0.81467348  0.20616565  0.18913990  1  -0.716444  -0.000389  -0.242234  -0.267726  -0.000175  3.277788  0.0
+N  N170  1  0.68534758  0.70616296  0.68913283  1  -0.716227  -0.000388  -0.242168  -0.267837  -0.000174  3.277778  0.0
+N  N171  1  0.31466182  0.29384346  0.18914066  1  -0.716559  -0.00039  -0.242199  -0.267784  -0.000175  3.277986  0.0
+N  N172  1  0.33099906  0.69060624  0.64259507  1  -0.835942  -0.00019  -0.151246  0.076913  -4.6e-05  3.762154  0.0
+N  N173  1  0.66900339  0.30938970  0.14258048  1  -0.835279  -0.00019  -0.151355  0.076847  -4.6e-05  3.762205  0.0
+N  N174  1  0.83099722  0.80939091  0.64258725  1  -0.83532  -0.00019  -0.151212  0.077054  -4.6e-05  3.762106  0.0
+N  N175  1  0.16900759  0.19061430  0.14258449  1  -0.835677  -0.00019  -0.151286  0.076874  -4.6e-05  3.7621  0.0
+N  N176  1  0.39776114  0.60648209  0.63543189  1  -0.755908  -0.000573  -0.497866  -0.50487  -0.000457  3.177377  0.0
+N  N177  1  0.60223378  0.39351575  0.13540743  1  -0.754882  -0.000572  -0.497751  -0.504786  -0.000455  3.177416  0.0
+N  N178  1  0.89775245  0.89351367  0.63542596  1  -0.754794  -0.000574  -0.497882  -0.504925  -0.000457  3.177462  0.0
+N  N179  1  0.10224838  0.10648682  0.13541051  1  -0.755033  -0.000572  -0.497741  -0.50465  -0.000455  3.177452  0.0
+N  N180  1  0.20477596  0.87256834  0.89075011  1  -1.217321  -0.076021  -0.359409  -0.209916  -0.051861  3.696516  -0.067
+N  N181  1  0.79522094  0.12746958  0.39078355  1  -1.217991  -0.076072  -0.359036  -0.208876  -0.051898  3.69633  -0.067
+N  N182  1  0.70475524  0.62741174  0.89074655  1  -1.217856  -0.076023  -0.359653  -0.210193  -0.051861  3.696442  -0.067
+N  N183  1  0.29524048  0.37254870  0.39078235  1  -1.217615  -0.076076  -0.359117  -0.209122  -0.051899  3.696575  -0.067
+O  O184  1  0.03844518  0.02185466  0.80100510  1  -1.14792  0.000762  -0.413287  -0.455074  0.000795  2.42505  0.0
+O  O185  1  0.96163317  0.97818221  0.30106226  1  -1.147927  0.000761  -0.413464  -0.455545  0.000796  2.425404  0.0
+O  O186  1  0.53838233  0.47811328  0.80097014  1  -1.147116  0.000762  -0.413183  -0.454752  0.000796  2.424469  0.0
+O  O187  1  0.46163454  0.52183485  0.30104824  1  -1.147555  0.000762  -0.413442  -0.455626  0.000796  2.424992  0.0

qmof_database/relaxed_structures/qmof-6cf875d.cif

@@ -0,0 +1,101 @@
+# generated using pymatgen
+data_CoH4C12(NO2)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.90795249
+_cell_length_b   7.91293975
+_cell_length_c   12.77972484
+_cell_angle_alpha   90.86136836
+_cell_angle_beta   108.04746241
+_cell_angle_gamma   118.34076457
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CoH4C12(NO2)4
+_chemical_formula_sum   'Co2 H8 C24 N8 O16'
+_cell_volume   656.53758566
+_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  0.75163256  0.50136119  0.24999292  1  0.954599  1.444198  2.76471  1.114  1.002235  1.066783  3.181634  0.853  1.100131  1.395494  3.132198  1.136  0.851586  0.941081  0.889224  3.214209  0.695
+Co  Co1  1  0.24840625  0.49868140  0.75000778  1  0.954311  -1.444683  2.764063  -1.115  1.00196  -1.067147  3.180937  -0.854  1.099897  -1.396023  3.1314  -1.137  0.851278  0.940768  -0.889626  3.21348  -0.695
+H  H2  1  0.06082622  0.47475799  0.13856143  1  0.114903  -0.000364  0.960214  -0.001  0.111495  0.000232  1.0335  0.0  0.116032  -0.000331  1.029003  -0.001  0.127354  0.109241  0.000773  1.036401  0.001
+H  H3  1  0.83571085  0.92197923  0.36155965  1  0.115109  -0.000351  0.961218  -0.001  0.111645  0.000225  1.034206  0.0  0.116145  -0.000332  1.029773  -0.001  0.127652  0.109387  0.000755  1.037105  0.001
+H  H4  1  0.93919395  0.52525528  0.86143827  1  0.114846  0.000371  0.960286  0.001  0.111507  -0.00023  1.033497  0.0  0.116001  0.000333  1.029054  0.001  0.127396  0.109245  -0.000771  1.036394  -0.001
+H  H5  1  0.16428365  0.07802587  0.63842709  1  0.114996  0.000357  0.961162  0.001  0.111648  -0.000224  1.034013  0.0  0.116152  0.000333  1.029585  0.001  0.127637  0.109382  -0.000754  1.036913  -0.001
+H  H6  1  0.40103701  0.54691957  0.28131067  1  0.131953  -0.000657  0.926378  -0.001  0.13514  -0.000503  0.987624  -0.001  0.13974  -0.000712  0.983197  -0.001  0.140598  0.132265  -0.000409  0.990647  -0.001
+H  H7  1  0.76491396  0.11910845  0.21867388  1  0.132428  -0.00062  0.92509  -0.001  0.135402  -0.000479  0.987027  -0.001  0.139994  -0.000693  0.982647  -0.001  0.140712  0.132552  -0.000392  0.990035  -0.001
+H  H8  1  0.59897804  0.45309658  0.71869278  1  0.131818  0.000664  0.926457  0.001  0.135064  0.000504  0.987652  0.001  0.139664  0.000712  0.983222  0.001  0.14055  0.132181  0.00041  0.990675  0.001
+H  H9  1  0.23506351  0.88088496  0.78131404  1  0.132456  0.000632  0.924911  0.001  0.135443  0.000479  0.986822  0.001  0.140043  0.000693  0.982422  0.001  0.140713  0.132588  0.000392  0.989833  0.001
+C  C10  1  0.15517536  0.42686251  0.11563499  1  0.145715  -0.001387  3.563043  -0.002  0.119154  -0.000232  3.829142  0.0  0.125066  -0.002368  3.833494  -0.003  0.09366  0.113415  0.001013  3.826311  0.001
+C  C11  1  0.81074659  0.03922370  0.38441509  1  0.145226  -0.001326  3.563616  -0.002  0.11948  -0.000257  3.829043  -0.001  0.125347  -0.002346  3.83368  -0.003  0.094244  0.11373  0.000943  3.826045  0.001
+C  C12  1  0.84482697  0.57313761  0.88436570  1  0.145723  0.001375  3.562954  0.002  0.119097  0.000236  3.829091  0.0  0.125037  0.002372  3.833466  0.003  0.093652  0.113358  -0.001007  3.826266  -0.001
+C  C13  1  0.18925119  0.96076793  0.61557597  1  0.145292  0.001302  3.563662  0.002  0.119513  0.00026  3.829003  0.001  0.125374  0.002346  3.83363  0.003  0.094335  0.113766  -0.000939  3.826015  -0.001
+C  C14  1  0.34436647  0.46781981  0.19637940  1  0.135768  -0.003498  3.515087  -0.005  0.104858  -0.001336  3.768571  -0.002  0.116094  -0.001095  3.774162  -0.002  0.090453  0.097206  -0.000517  3.765462  0.0
+C  C15  1  0.77082752  0.14752123  0.30363103  1  0.136493  -0.003718  3.51353  -0.005  0.104629  -0.001429  3.768071  -0.002  0.115711  -0.001124  3.7739  -0.002  0.090379  0.097104  -0.000654  3.764785  -0.001
+C  C16  1  0.65562988  0.53217904  0.80361698  1  0.136085  0.003495  3.514923  0.005  0.105178  0.001339  3.768389  0.002  0.116421  0.001099  3.773967  0.002  0.090602  0.097516  0.000523  3.765275  0.0
+C  C17  1  0.22916802  0.85246880  0.69636426  1  0.136597  0.003705  3.513503  0.005  0.104669  0.001433  3.76798  0.002  0.115765  0.001129  3.773802  0.002  0.090404  0.097123  0.00066  3.764711  0.001
+C  C18  1  0.39310963  0.31504575  0.06137203  1  0.018294  -0.001301  3.723768  -0.001  0.014782  -0.00035  3.972475  0.0  0.013471  -0.000195  3.992128  0.0  0.118857  0.015738  -0.000248  3.960295  0.0
+C  C19  1  0.75320280  0.33144860  0.43861465  1  0.018807  -0.001736  3.721985  -0.002  0.013726  -0.00055  3.971783  0.0  0.012464  -0.000366  3.991263  0.0  0.118965  0.014781  -0.00041  3.959582  0.0
+C  C20  1  0.60688145  0.68493850  0.93862072  1  0.018078  0.0013  3.724463  0.001  0.014477  0.000357  3.973175  0.0  0.013153  0.000201  3.992839  0.0  0.118693  0.015406  0.000257  3.961032  0.0
+C  C21  1  0.24680656  0.66856451  0.56139312  1  0.0186  0.001754  3.722332  0.002  0.013768  0.000556  3.971963  0.0  0.012505  0.000372  3.991454  0.0  0.118903  0.01482  0.000417  3.959754  0.0
+C  C22  1  0.20327225  0.27527085  0.98357909  1  0.080318  -0.005341  3.709955  -0.007  0.074111  -0.004054  3.969121  -0.006  0.073819  -0.003725  3.983526  -0.005  0.145693  0.073172  -0.005119  3.959337  -0.007
+C  C23  1  0.79123904  0.21949644  0.51641301  1  0.082136  -0.005475  3.706038  -0.007  0.076251  -0.004234  3.965403  -0.006  0.075989  -0.003791  3.979786  -0.005  0.146469  0.075262  -0.00536  3.955582  -0.007
+C  C24  1  0.79671278  0.72472199  0.01642360  1  0.080145  0.005361  3.709343  0.007  0.07401  0.004069  3.968308  0.006  0.07372  0.003733  3.98272  0.005  0.145579  0.073069  0.005137  3.958547  0.007
+C  C25  1  0.20876473  0.78049645  0.48358236  1  0.082228  0.005487  3.705683  0.007  0.075999  0.004249  3.965262  0.006  0.075726  0.003798  3.979653  0.005  0.146396  0.075013  0.005377  3.955459  0.007
+C  C26  1  0.12438881  0.16090100  0.86630010  1  0.63264  -0.005563  3.860658  -0.008  0.591221  -0.002434  4.169245  -0.003  0.629368  -0.003975  4.156051  -0.006  0.236458  0.565094  -0.002123  4.175592  -0.002
+C  C27  1  0.79437295  0.25809981  0.63378229  1  0.634049  -0.005434  3.85511  -0.008  0.592301  -0.002443  4.163964  -0.003  0.630385  -0.003971  4.151101  -0.006  0.237865  0.566275  -0.002223  4.170169  -0.002
+C  C28  1  0.87563622  0.83913370  0.13371970  1  0.632629  0.005536  3.860725  0.008  0.591446  0.002434  4.168931  0.003  0.629587  0.003968  4.15574  0.006  0.23653  0.56533  0.002123  4.175295  0.002
+C  C29  1  0.20560887  0.74188931  0.36620015  1  0.633692  0.005422  3.855556  0.008  0.592412  0.002444  4.16384  0.003  0.630511  0.003965  4.150964  0.006  0.237777  0.56636  0.002223  4.170121  0.002
+C  C30  1  0.54347837  0.27288470  0.03758300  1  0.588832  -0.005053  3.88508  -0.007  0.54273  -0.002668  4.192836  -0.005  0.577457  -0.002406  4.187818  -0.004  0.222226  0.519486  -0.001599  4.19911  -0.004
+C  C31  1  0.73503453  0.50566273  0.46236820  1  0.588241  -0.005032  3.883178  -0.007  0.543464  -0.002661  4.18983  -0.005  0.578212  -0.002416  4.184726  -0.004  0.221568  0.520167  -0.001559  4.196235  -0.004
+C  C32  1  0.45655888  0.72711352  0.96241976  1  0.588815  0.005074  3.885003  0.007  0.542865  0.002672  4.192505  0.005  0.577591  0.002407  4.187506  0.004  0.222254  0.519626  0.001601  4.198766  0.004
+C  C33  1  0.26496466  0.49436833  0.53763555  1  0.588527  0.005026  3.883004  0.007  0.543463  0.002662  4.190008  0.005  0.578191  0.002414  4.184942  0.004  0.221601  0.520172  0.001558  4.196395  0.004
+N  N34  1  0.46002574  0.41171273  0.16657544  1  -0.209154  -0.014477  3.37176  -0.02  -0.178409  -0.01093  3.650701  -0.016  -0.195952  -0.021379  3.670431  -0.034  -0.294054  -0.167441  -0.007208  3.637771  -0.01
+N  N35  1  0.74459475  0.29296671  0.33339059  1  -0.210248  -0.013883  3.372792  -0.019  -0.178307  -0.010765  3.651652  -0.016  -0.195843  -0.021246  3.67146  -0.034  -0.294384  -0.16734  -0.007096  3.638625  -0.01
+N  N36  1  0.53997666  0.58827278  0.83342032  1  -0.209107  0.014435  3.372074  0.02  -0.178404  0.010927  3.651108  0.016  -0.195952  0.021379  3.67083  0.034  -0.294146  -0.16742  0.007213  3.638168  0.01
+N  N37  1  0.25540216  0.70703329  0.66661531  1  -0.210291  0.013827  3.373389  0.019  -0.1782  0.010759  3.65199  0.016  -0.195745  0.021239  3.671781  0.034  -0.294375  -0.167234  0.007098  3.638968  0.01
+N  N38  1  0.08659217  0.33358432  0.01096696  1  -0.20912  -0.006715  2.992834  -0.008  -0.195057  -0.000787  3.266154  -0.001  -0.199152  -0.001371  3.274219  -0.002  -0.265934  -0.186578  0.002082  3.257398  0.003
+N  N39  1  0.82223664  0.07555604  0.48909859  1  -0.210455  -0.006755  2.993978  -0.009  -0.196158  -0.00095  3.266868  -0.001  -0.200493  -0.001405  3.275178  -0.002  -0.266524  -0.187305  0.001368  3.257815  0.002
+N  N40  1  0.91341340  0.66640702  0.98903030  1  -0.209063  0.006735  2.992401  0.008  -0.195037  0.000804  3.265705  0.001  -0.199133  0.001379  3.273762  0.002  -0.265836  -0.186563  -0.002046  3.256967  -0.003
+N  N41  1  0.17776763  0.92445739  0.51090115  1  -0.210472  0.006779  2.993827  0.009  -0.196164  0.000966  3.266865  0.001  -0.200498  0.001412  3.275183  0.002  -0.266558  -0.187318  -0.001339  3.257826  -0.002
+O  O42  1  0.72035855  0.35051252  0.12428624  1  -0.481375  0.040456  2.058126  0.055  -0.456892  0.044565  2.329032  0.065  -0.495317  0.019537  2.325129  0.025  -0.260211  -0.440213  0.048099  2.337253  0.068
+O  O43  1  0.72647198  0.59596605  0.37568472  1  -0.480175  0.040089  2.055974  0.055  -0.456419  0.044321  2.326998  0.064  -0.494734  0.019281  2.322948  0.024  -0.259958  -0.439897  0.047676  2.335378  0.067
+O  O44  1  0.27961634  0.64949831  0.87571166  1  -0.481186  -0.040485  2.057038  -0.055  -0.456817  -0.044582  2.327937  -0.065  -0.49528  -0.019503  2.32404  -0.025  -0.260101  -0.440142  -0.048117  2.336178  -0.068
+O  O45  1  0.27353051  0.40402217  0.62431815  1  -0.480172  -0.040091  2.055129  -0.055  -0.456421  -0.044327  2.326376  -0.064  -0.494771  -0.019244  2.322357  -0.024  -0.259966  -0.439883  -0.047687  2.334732  -0.067
+O  O46  1  0.51309785  0.18204108  0.94896760  1  -0.443013  -0.00762  1.891228  -0.011  -0.415358  0.004656  2.100143  0.007  -0.438493  -0.00155  2.096497  -0.003  -0.248849  -0.4023  0.006336  2.103764  0.009
+O  O47  1  0.73239875  0.56383017  0.55088932  1  -0.44275  -0.007649  1.890761  -0.012  -0.415486  0.004617  2.099214  0.007  -0.438583  -0.001569  2.095535  -0.003  -0.248272  -0.402534  0.006118  2.102949  0.009
+O  O48  1  0.48690005  0.81795070  0.05101879  1  -0.442956  0.007574  1.891565  0.011  -0.41532  -0.004662  2.100367  -0.007  -0.438466  0.001551  2.096732  0.003  -0.248797  -0.402274  -0.006338  2.103995  -0.009
+O  O49  1  0.26759429  0.43616786  0.44913223  1  -0.442822  0.007653  1.891432  0.012  -0.415418  -0.004614  2.099931  -0.007  -0.438517  0.001578  2.096263  0.003  -0.248213  -0.402481  -0.00611  2.103674  -0.009
+O  O50  1  0.19046716  0.25370245  0.79112234  1  -0.518916  0.011449  2.116881  0.023  -0.503623  -0.007607  2.393984  -0.007  -0.538253  0.013075  2.385296  0.028  -0.279336  -0.480095  -0.01545  2.398907  -0.02
+O  O51  1  0.96232005  0.40038441  0.70838532  1  -0.519891  0.008476  2.116322  0.018  -0.503705  -0.009916  2.393028  -0.011  -0.539181  0.011523  2.384926  0.026  -0.279174  -0.480071  -0.017869  2.397826  -0.023
+O  O52  1  0.80955487  0.74628513  0.20889371  1  -0.519016  -0.011326  2.117112  -0.022  -0.50378  0.007687  2.394076  0.007  -0.538408  -0.012958  2.385383  -0.028  -0.279444  -0.480262  0.015524  2.39903  0.02
+O  O53  1  0.03762570  0.59958521  0.29161637  1  -0.519631  -0.008294  2.116913  -0.018  -0.503801  0.010038  2.393751  0.011  -0.539312  -0.011361  2.385671  -0.025  -0.279221  -0.480167  0.017973  2.398593  0.024
+O  O54  1  0.00907804  0.98264521  0.84790279  1  -0.464744  0.025424  1.866699  0.038  -0.446368  0.006023  2.075927  0.01  -0.47443  0.013941  2.072232  0.023  -0.253684  -0.420854  -0.003409  2.07446  -0.004
+O  O55  1  0.63503828  0.16067647  0.65261922  1  -0.465678  0.024504  1.866568  0.037  -0.446937  0.005845  2.075862  0.009  -0.475043  0.013586  2.072295  0.022  -0.254269  -0.421334  -0.002704  2.07426  -0.003
+O  O56  1  0.99091801  0.01735066  0.15209426  1  -0.464574  -0.025249  1.867503  -0.038  -0.446231  -0.005971  2.076602  -0.009  -0.47428  -0.013874  2.072907  -0.022  -0.253583  -0.420741  0.003456  2.075154  0.004
+O  O57  1  0.36495076  0.83930902  0.34738099  1  -0.465541  -0.024376  1.866995  -0.037  -0.446833  -0.005798  2.076  -0.009  -0.474925  -0.013523  2.072417  -0.022  -0.254149  -0.421236  0.002754  2.074427  0.004

qmof_database/relaxed_structures/qmof-6dead95.cif

@@ -0,0 +1,135 @@
+# generated using pymatgen
+data_MnH7C7N8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.63619441
+_cell_length_b   8.40465654
+_cell_length_c   17.25251370
+_cell_angle_alpha   95.99429903
+_cell_angle_beta   90.00685075
+_cell_angle_gamma   117.01043156
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH7C7N8
+_chemical_formula_sum   'Mn4 H28 C28 N32'
+_cell_volume   979.67635168
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_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  0.75571132  0.77512576  0.72893844  1  0.956989  -4.726582  2.177074  -4.578  0.798659  -4.613929  2.719971  -4.405  0.853034  -4.696679  2.65683  -4.505  0.66554  0.756451  -4.524151  2.766725  -4.297
+Mn  Mn1  1  0.98058591  0.22524148  0.77109455  1  0.956529  -4.724406  2.176557  -4.578  0.798404  -4.6122  2.719223  -4.405  0.852722  -4.694778  2.65622  -4.505  0.665272  0.756261  -4.522693  2.765772  -4.298
+Mn  Mn2  1  0.24452798  0.22500213  0.26930867  1  0.947568  4.738386  2.224395  4.554  0.790664  4.58118  2.777606  4.36  0.846622  4.702055  2.710217  4.478  0.671183  0.744822  4.43992  2.83051  4.22
+Mn  Mn3  1  0.01961320  0.77485746  0.23063246  1  0.947643  -4.706709  2.224005  -4.554  0.790582  -4.572228  2.776823  -4.36  0.846452  -4.673903  2.709936  -4.478  0.670991  0.744623  -4.447418  2.829642  -4.22
+H  H4  1  0.53430328  0.39525582  0.62704774  1  0.070699  -0.000337  0.948177  0.0  0.080898  -0.000779  1.009427  -0.001  0.082838  -0.000569  1.008116  0.0  0.118134  0.079262  -0.000977  1.010818  -0.001
+H  H5  1  0.13822883  0.60510950  0.87309166  1  0.071119  -0.000345  0.948  0.0  0.081039  -0.000782  1.009449  -0.001  0.083082  -0.000583  1.008003  0.0  0.118345  0.079343  -0.000959  1.010915  -0.001
+H  H6  1  0.46428387  0.60574780  0.37193955  1  0.070516  0.000272  0.946309  0.0  0.080687  0.000769  1.007522  0.0  0.082726  0.0006  1.006029  0.0  0.11807  0.079005  0.000897  1.009019  0.001
+H  H7  1  0.85913180  0.39410289  0.12796468  1  0.070016  -0.000272  0.947224  0.0  0.08079  -0.000805  1.007792  -0.001  0.082746  -0.000616  1.006396  0.0  0.118197  0.079197  -0.000969  1.009166  -0.001
+H  H8  1  0.26191529  0.23743052  0.52293312  1  0.109167  -0.000211  0.967258  0.0  0.114548  -0.000418  1.034131  0.0  0.117487  -0.000345  1.033619  0.0  0.106806  0.112105  -0.000518  1.03516  0.0
+H  H9  1  0.02334586  0.76232017  0.97731265  1  0.109167  6.5e-05  0.967747  0.0  0.114577  -0.000232  1.034609  0.0  0.117517  -0.000136  1.03408  0.0  0.106894  0.112126  -0.000341  1.035669  0.0
+H  H10  1  0.73648262  0.76409569  0.47594147  1  0.109024  -7e-05  0.965401  0.0  0.114803  -0.000424  1.031711  0.0  0.117667  -0.000356  1.031267  0.0  0.106671  0.11244  -0.000517  1.032661  0.0
+H  H11  1  0.97313918  0.23611782  0.02391200  1  0.109444  -0.000785  0.964888  0.0  0.115427  -0.000914  1.030899  0.0  0.118362  -0.000781  1.030426  0.0  0.107194  0.113014  -0.001025  1.031847  0.0
+H  H12  1  0.11147713  0.41572531  0.46901373  1  0.093319  -0.000374  0.955767  0.0  0.103573  -0.000555  1.017572  0.0  0.106027  -0.000539  1.016138  0.0  0.108214  0.10152  -0.000582  1.019012  0.0
+H  H13  1  0.69475541  0.58336542  0.03118938  1  0.093465  0.000312  0.956727  0.0  0.103996  0.000425  1.018071  0.0  0.106477  0.00043  1.016622  0.0  0.108721  0.101946  0.000406  1.019497  0.0
+H  H14  1  0.88820647  0.58700790  0.52988041  1  0.093699  1.4e-05  0.960208  0.0  0.10321  4.1e-05  1.023075  0.0  0.105654  0.000108  1.021681  0.0  0.107854  0.101149  -4.7e-05  1.024562  0.0
+H  H15  1  0.30181822  0.41352355  0.96997429  1  0.093617  0.000226  0.960139  0.0  0.103139  -7.3e-05  1.022992  0.0  0.105584  5.4e-05  1.021598  0.0  0.107758  0.101075  -0.000222  1.024498  0.0
+H  H16  1  0.20978595  0.73047311  0.53123957  1  0.114231  -0.000226  0.972962  0.0  0.120936  -0.000554  1.041018  0.0  0.124396  -0.000421  1.039193  0.0  0.10923  0.118212  -0.000693  1.042738  0.0
+H  H17  1  0.47883692  0.26871402  0.96881777  1  0.114414  1.8e-05  0.972476  0.0  0.120994  -0.000195  1.040619  0.0  0.124345  -0.00013  1.038954  0.0  0.109587  0.118317  -0.000264  1.042294  0.0
+H  H18  1  0.79084125  0.27225365  0.46767978  1  0.112876  2.5e-05  0.972134  0.0  0.120424  -0.000325  1.039149  0.0  0.123694  -0.000287  1.037611  0.0  0.109059  0.117815  -0.000373  1.04075  0.0
+H  H19  1  0.51895424  0.72825285  0.03225058  1  0.113023  -0.000572  0.972607  0.0  0.120494  -0.000778  1.039559  0.0  0.123864  -0.00063  1.037922  0.0  0.109644  0.117816  -0.000925  1.041253  -0.001
+H  H20  1  0.47073113  0.15064748  0.67326547  1  0.128009  0.000321  0.947966  0.0  0.145366  0.000318  1.009226  0.0  0.147807  0.000355  1.008284  0.0  0.100414  0.143373  0.000256  1.010145  0.0
+H  H21  1  0.32042746  0.84888093  0.82673160  1  0.127637  0.000323  0.947542  0.0  0.145018  0.000317  1.008929  0.0  0.147471  0.000355  1.007998  0.0  0.10008  0.143021  0.000255  1.009847  0.0
+H  H22  1  0.52974237  0.85107215  0.32679055  1  0.127228  0.000116  0.949103  0.0  0.144459  0.000212  1.011092  0.0  0.146911  0.00021  1.010206  0.0  0.099759  0.142412  0.00021  1.012042  0.0
+H  H23  1  0.67861692  0.14919687  0.17322890  1  0.127333  -0.000109  0.9498  0.0  0.144237  -0.000199  1.011993  0.0  0.146672  -0.0002  1.011133  0.0  0.09969  0.142205  -0.000196  1.012908  0.0
+H  H24  1  0.23016102  0.97155106  0.65254623  1  0.147916  0.000309  0.950445  -0.001  0.16381  -1.4e-05  1.018588  -0.001  0.166446  0.000338  1.018269  -0.001  0.10491  0.161348  -0.000556  1.019193  -0.002
+H  H25  1  0.25826195  0.02760847  0.84749477  1  0.147978  0.00031  0.949126  -0.001  0.163786  -6e-06  1.017408  -0.001  0.166452  0.000345  1.017074  -0.001  0.104987  0.16132  -0.000549  1.018013  -0.002
+H  H26  1  0.77039440  0.03032483  0.34645778  1  0.148381  -0.00089  0.949178  -0.001  0.164205  -0.001142  1.01737  -0.001  0.166877  -0.000941  1.017037  0.0  0.105301  0.161696  -0.001476  1.017973  -0.001
+H  H27  1  0.74029405  0.97011032  0.15352880  1  0.148276  0.000888  0.949416  0.001  0.164087  0.001122  1.01752  0.001  0.166783  0.000923  1.017172  0.0  0.10494  0.161548  0.001449  1.018146  0.001
+H  H28  1  0.39761503  0.02942421  0.57702838  1  0.13404  -0.000783  0.952834  -0.001  0.15282  -0.001122  1.016442  -0.001  0.154689  -0.000943  1.015779  -0.001  0.100878  0.151221  -0.001337  1.017032  -0.001
+H  H29  1  0.36840321  0.97006841  0.92297211  1  0.133824  -0.000901  0.952267  -0.001  0.152684  -0.001317  1.015864  -0.001  0.154582  -0.001095  1.015174  -0.001  0.100794  0.151086  -0.00157  1.016461  -0.001
+H  H30  1  0.60481197  0.97347093  0.42271355  1  0.133423  0.000169  0.951734  0.0  0.152221  8.1e-05  1.015669  0.0  0.154117  0.000135  1.01497  0.0  0.100597  0.15059  -8.4e-05  1.016308  0.0
+H  H31  1  0.63130732  0.02682445  0.07731427  1  0.134194  -0.000293  0.950946  0.0  0.152383  -0.000505  1.015376  0.0  0.154289  -0.000474  1.014681  0.0  0.100399  0.150747  -0.00043  1.016012  0.0
+C  C32  1  0.45203263  0.46115839  0.60623106  1  0.140504  7.6e-05  3.710265  0.0  0.110442  -0.004216  3.966969  -0.003  0.117008  -0.002922  3.984206  -0.002  0.056899  0.105769  -0.005315  3.956291  -0.003
+C  C33  1  0.99011762  0.53894335  0.89388238  1  0.139271  0.000148  3.707778  0.0  0.109765  -0.004149  3.964128  -0.003  0.116292  -0.002842  3.981334  -0.002  0.056502  0.105116  -0.005215  3.953509  -0.003
+C  C34  1  0.54673620  0.53994670  0.39270839  1  0.139448  0.005091  3.709822  0.005  0.110017  0.006281  3.966542  0.005  0.116631  0.005957  3.983819  0.005  0.056506  0.10516  0.006714  3.955853  0.006
+C  C35  1  0.00733452  0.46009059  0.10719489  1  0.14002  -0.005053  3.709274  -0.005  0.109836  -0.006375  3.966516  -0.005  0.116504  -0.005986  3.983826  -0.005  0.056403  0.104937  -0.006941  3.955819  -0.006
+C  C36  1  0.30375730  0.37557047  0.54732984  1  -0.095618  -0.006031  3.692683  -0.005  -0.113387  -0.006644  3.949157  -0.005  -0.117834  -0.004629  3.968588  -0.004  -0.07799  -0.111826  -0.010404  3.938065  -0.008
+C  C37  1  0.92724802  0.62417663  0.95287230  1  -0.095005  -0.005856  3.692578  -0.005  -0.112994  -0.006479  3.948842  -0.005  -0.117428  -0.004466  3.968268  -0.004  -0.077888  -0.111454  -0.010242  3.937777  -0.008
+C  C38  1  0.69511213  0.62606854  0.45154094  1  -0.095115  -0.00502  3.692769  -0.004  -0.113003  -0.004981  3.948604  -0.004  -0.117459  -0.004165  3.968087  -0.004  -0.07747  -0.111424  -0.007361  3.937533  -0.006
+C  C39  1  0.06971817  0.37417076  0.04831436  1  -0.096646  0.004753  3.692779  0.004  -0.114406  0.004308  3.948615  0.003  -0.118942  0.003671  3.968024  0.003  -0.078693  -0.112763  0.00648  3.937586  0.005
+C  C40  1  0.21856477  0.47455602  0.51846260  1  0.002622  0.001224  3.701504  0.001  -0.016492  -0.002843  3.955868  -0.002  -0.01308  -0.001637  3.972308  -0.001  -0.063634  -0.01913  -0.004282  3.94629  -0.002
+C  C41  1  0.74322098  0.52485240  0.98170870  1  0.002092  0.001515  3.704208  0.001  -0.017257  -0.00242  3.958567  -0.001  -0.013854  -0.001185  3.974931  -0.001  -0.064067  -0.019899  -0.003869  3.949038  -0.002
+C  C42  1  0.78121353  0.52780866  0.48041025  1  0.003555  0.004968  3.703635  0.004  -0.015778  0.004809  3.95864  0.004  -0.012128  0.005096  3.974877  0.004  -0.063804  -0.018758  0.004417  3.949375  0.004
+C  C43  1  0.25396022  0.47259964  0.01945613  1  0.004231  -0.004864  3.702463  -0.004  -0.015101  -0.005004  3.957289  -0.004  -0.01147  -0.005116  3.97358  -0.004  -0.06276  -0.018069  -0.004866  3.947996  -0.004
+C  C44  1  0.27294565  0.64934471  0.55278214  1  -0.128581  -0.005492  3.671774  -0.005  -0.150813  -0.005381  3.920574  -0.004  -0.156187  -0.004169  3.940215  -0.003  -0.075778  -0.147959  -0.007564  3.909057  -0.005
+C  C45  1  0.62302997  0.35010069  0.94729303  1  -0.128846  -0.005506  3.671142  -0.005  -0.150476  -0.005293  3.920522  -0.004  -0.155781  -0.00414  3.940169  -0.003  -0.076395  -0.147671  -0.007415  3.909048  -0.005
+C  C46  1  0.72725179  0.35309609  0.44615526  1  -0.128769  -0.005142  3.669801  -0.004  -0.151277  -0.004581  3.918474  -0.004  -0.156615  -0.004223  3.938014  -0.004  -0.075888  -0.148506  -0.005771  3.907218  -0.005
+C  C47  1  0.37458326  0.64729873  0.05376087  1  -0.129286  0.004811  3.669073  0.004  -0.151391  0.003665  3.918059  0.003  -0.156813  0.003533  3.937535  0.003  -0.0773  -0.1486  0.004574  3.906841  0.004
+C  C48  1  0.41092102  0.71962513  0.61620909  1  0.160113  0.002612  3.753995  0.003  0.158343  -0.002917  3.99945  -0.001  0.16291  -0.000787  4.018815  0.0  0.121606  0.154397  -0.005749  3.988018  -0.003
+C  C49  1  0.69091930  0.28018513  0.88381077  1  0.159743  0.002713  3.753941  0.003  0.157134  -0.002822  4.001126  -0.001  0.16176  -0.000682  4.020466  0.0  0.121445  0.153093  -0.00562  3.989799  -0.003
+C  C50  1  0.58868995  0.28195161  0.38292708  1  0.161116  0.00491  3.750598  0.005  0.159527  0.004692  3.995275  0.005  0.164243  0.005249  4.014491  0.005  0.121633  0.155285  0.003351  3.984116  0.004
+C  C51  1  0.30704894  0.71821523  0.11702953  1  0.160711  -0.004908  3.750954  -0.005  0.158196  -0.004885  3.997199  -0.005  0.16294  -0.005318  4.0163  -0.005  0.120731  0.154067  -0.003741  3.986039  -0.005
+C  C52  1  0.45791394  0.89194646  0.66325331  1  0.263947  -0.022755  3.652276  -0.02  0.251148  -0.028465  3.915143  -0.023  0.266476  -0.02337  3.925387  -0.019  0.156196  0.238894  -0.036132  3.910267  -0.028
+C  C53  1  0.56580142  0.10784617  0.83673992  1  0.263622  -0.022864  3.650855  -0.02  0.25044  -0.028564  3.915864  -0.023  0.265703  -0.023461  3.926163  -0.019  0.156363  0.238281  -0.036256  3.910947  -0.029
+C  C54  1  0.54186661  0.10932235  0.33636182  1  0.261655  -0.008784  3.655751  -0.007  0.249576  -0.009562  3.917174  -0.008  0.265114  -0.005581  3.927312  -0.005  0.155796  0.236969  -0.016426  3.91245  -0.013
+C  C55  1  0.43266563  0.89079768  0.16362991  1  0.262274  0.008863  3.653377  0.007  0.249554  0.009625  3.916363  0.008  0.265169  0.005685  3.926299  0.005  0.1556  0.236691  0.016394  3.911985  0.013
+C  C56  1  0.38629071  0.01834366  0.63978171  1  -0.379545  0.001306  3.679476  0.002  -0.459427  -7.4e-05  3.916255  0.001  -0.464615  0.000294  3.921214  0.001  -0.237805  -0.454923  -0.000489  3.913699  0.001
+C  C57  1  0.36797802  0.98115118  0.86022148  1  -0.378924  0.001265  3.676044  0.002  -0.458503  -0.000145  3.913584  0.001  -0.463727  0.000235  3.918462  0.001  -0.237364  -0.45405  -0.000567  3.911077  0.001
+C  C58  1  0.61464934  0.98377494  0.35987163  1  -0.379135  0.000448  3.677222  0.001  -0.459637  -0.000123  3.914592  0.0  -0.464929  2.5e-05  3.919441  0.0  -0.238154  -0.455043  -0.000396  3.912201  0.0
+C  C59  1  0.63093748  0.01651154  0.14014440  1  -0.379717  -0.000462  3.676357  -0.001  -0.459117  4e-06  3.914326  0.0  -0.464419  -0.0001  3.91909  0.0  -0.236893  -0.454451  0.00023  3.91203  0.0
+N  N60  1  0.50599556  0.62877219  0.63958121  1  -0.35348  -0.034217  3.272019  -0.023  -0.293741  -0.037768  3.546139  -0.023  -0.312028  -0.033341  3.562503  -0.019  -0.315766  -0.280697  -0.043288  3.535596  -0.028
+N  N61  1  0.87676412  0.37133535  0.86045040  1  -0.352404  -0.034264  3.268842  -0.023  -0.292375  -0.037875  3.542929  -0.023  -0.310641  -0.033437  3.55925  -0.019  -0.315752  -0.279374  -0.043431  3.532477  -0.028
+N  N62  1  0.49273986  0.37212197  0.35946107  1  -0.352934  0.02621  3.263724  0.014  -0.29352  0.028439  3.537723  0.013  -0.311993  0.026511  3.553719  0.011  -0.315613  -0.279894  0.028275  3.527658  0.013
+N  N63  1  0.12101495  0.62789155  0.14049013  1  -0.352297  -0.026097  3.263658  -0.014  -0.292088  -0.02861  3.537647  -0.013  -0.310585  -0.026494  3.553729  -0.011  -0.314489  -0.278474  -0.028672  3.527518  -0.013
+N  N64  1  0.56273746  0.91999714  0.72746194  1  -0.238826  -0.006357  3.286984  0.003  -0.18627  -0.01151  3.561531  0.0  -0.204205  -0.008566  3.580421  0.003  -0.201135  -0.174146  -0.014485  3.550271  -0.002
+N  N65  1  0.64262500  0.08002407  0.77250471  1  -0.236399  -0.006256  3.285989  0.003  -0.185298  -0.01151  3.562096  0.0  -0.203112  -0.008513  3.580932  0.003  -0.200913  -0.173298  -0.014528  3.550846  -0.002
+N  N66  1  0.43584090  0.08010851  0.27239139  1  -0.235078  0.025766  3.291853  0.017  -0.182435  0.021031  3.564804  0.01  -0.200698  0.023859  3.583862  0.013  -0.201196  -0.16967  0.016308  3.553196  0.005
+N  N67  1  0.35580038  0.91990909  0.22760749  1  -0.235635  -0.025645  3.291042  -0.017  -0.183027  -0.021197  3.564613  -0.01  -0.201289  -0.023829  3.583632  -0.013  -0.201311  -0.17019  -0.016754  3.553082  -0.005
+N  N68  1  0.94223900  0.02591855  0.66981928  1  -0.579733  -0.017119  2.755412  0.009  -0.535814  -0.033777  3.065983  0.0  -0.566389  -0.020979  3.071159  0.011  -0.290544  -0.511653  -0.045332  3.060887  -0.01
+N  N69  1  0.91658879  0.97445843  0.83019009  1  -0.579621  -0.017194  2.756276  0.009  -0.536399  -0.033864  3.067699  0.0  -0.566978  -0.02114  3.072829  0.011  -0.291002  -0.512227  -0.045404  3.062625  -0.01
+N  N70  1  0.05871444  0.97676356  0.33074815  1  -0.577055  -0.00051  2.752271  0.002  -0.533777  -0.001582  3.063251  0.002  -0.564877  8.9e-05  3.068461  0.003  -0.290353  -0.508322  -0.003172  3.058226  0.0
+N  N71  1  0.08192229  0.02313166  0.16918805  1  -0.57594  0.000716  2.751157  -0.002  -0.533142  0.001512  3.062511  -0.002  -0.564133  0.00012  3.067575  -0.003  -0.28959  -0.507774  0.002918  3.057594  0.0
+N  N72  1  0.88349704  0.04112739  0.60727705  1  0.40084  -0.002354  4.197542  -0.002  0.431996  -0.016856  4.481933  -0.016  0.448652  -0.010621  4.515045  -0.01  0.095617  0.420342  -0.021925  4.457055  -0.02
+N  N73  1  0.84264187  0.95921343  0.89273644  1  0.400893  -0.002415  4.200302  -0.002  0.432227  -0.016873  4.484692  -0.016  0.448915  -0.010645  4.517713  -0.01  0.095583  0.420561  -0.021945  4.459851  -0.02
+N  N74  1  0.11831888  0.96265648  0.39327759  1  0.401086  -6.4e-05  4.200878  0.0  0.432267  -0.001192  4.48561  -0.001  0.449094  -0.000762  4.518784  -0.001  0.095604  0.420451  -0.00163  4.460295  -0.002
+N  N75  1  0.15560807  0.03723613  0.10667177  1  0.401171  1.8e-05  4.199948  0.0  0.43251  0.000934  4.484649  0.001  0.449332  0.000602  4.517804  0.001  0.095063  0.420702  0.001258  4.45935  0.002
+N  N76  1  0.82443073  0.05446087  0.54714180  1  -0.387625  -0.080085  2.405501  -0.078  -0.386997  -0.078414  2.639359  -0.07  -0.397836  -0.075333  2.651675  -0.069  -0.180615  -0.376788  -0.084218  2.629464  -0.074
+N  N77  1  0.77028990  0.94588111  0.95286082  1  -0.387554  -0.079844  2.407548  -0.078  -0.386895  -0.078341  2.641177  -0.07  -0.397884  -0.075182  2.65369  -0.069  -0.18009  -0.376589  -0.084106  2.631179  -0.074
+N  N78  1  0.17777077  0.94992399  0.45343436  1  -0.389998  -0.00876  2.411586  -0.009  -0.388394  -0.00659  2.645675  -0.006  -0.399592  -0.005978  2.658062  -0.005  -0.18061  -0.377681  -0.007819  2.635611  -0.007
+N  N79  1  0.22776978  0.04994164  0.04650723  1  -0.390337  0.008875  2.41037  0.009  -0.388854  0.006551  2.644541  0.006  -0.40004  0.00597  2.656898  0.005  -0.180668  -0.378107  0.007643  2.634447  0.007
+N  N80  1  0.92895257  0.65540517  0.68602221  1  -0.504228  -0.050565  2.695217  -0.029  -0.482834  -0.062281  2.999301  -0.032  -0.50551  -0.050787  3.003225  -0.022  -0.260601  -0.464151  -0.073998  2.995177  -0.042
+N  N81  1  0.27359022  0.34533073  0.81400906  1  -0.50538  -0.050656  2.697784  -0.03  -0.483838  -0.062304  3.001953  -0.032  -0.506496  -0.050825  3.005841  -0.022  -0.260878  -0.465141  -0.074033  2.997805  -0.042
+N  N82  1  0.06933916  0.34134192  0.30694730  1  -0.497646  -0.05306  2.714149  -0.073  -0.478265  -0.042972  3.025524  -0.065  -0.501245  -0.052245  3.028464  -0.075  -0.26338  -0.458575  -0.037391  3.022382  -0.059
+N  N83  1  0.72809830  0.65819656  0.19293234  1  -0.497095  0.053485  2.713085  0.073  -0.477336  0.043023  3.023963  0.065  -0.500347  0.052691  3.027074  0.075  -0.262596  -0.457641  0.037163  3.020602  0.059
+N  N84  1  0.96328862  0.53280107  0.69139736  1  0.415212  -0.01724  4.227243  -0.021  0.45456  -0.030484  4.499252  -0.034  0.47199  -0.024958  4.532953  -0.029  0.105177  0.442504  -0.035824  4.473651  -0.039
+N  N85  1  0.43068642  0.46759006  0.80859666  1  0.416332  -0.017192  4.231218  -0.021  0.455469  -0.030422  4.503187  -0.034  0.472913  -0.024909  4.536913  -0.029  0.105119  0.4434  -0.035752  4.47758  -0.039
+N  N86  1  0.04450428  0.47066958  0.30643307  1  0.409864  -0.003166  4.214442  -0.004  0.449198  -0.003206  4.487356  -0.004  0.466282  -0.003347  4.522075  -0.004  0.101899  0.437072  -0.003505  4.460201  -0.004
+N  N87  1  0.57374213  0.52917858  0.19353692  1  0.408777  0.003324  4.213078  0.004  0.448093  0.003264  4.48616  0.004  0.465163  0.003504  4.520855  0.004  0.101142  0.436097  0.003474  4.458838  0.004
+N  N88  1  0.00400508  0.41355030  0.69318603  1  -0.47051  -0.052958  2.684732  -0.035  -0.460887  -0.0649  2.988247  -0.038  -0.481621  -0.054291  2.996221  -0.029  -0.244773  -0.443651  -0.075919  2.98155  -0.048
+N  N89  1  0.59082595  0.58653988  0.80677112  1  -0.470589  -0.052841  2.685296  -0.035  -0.460747  -0.064845  2.988664  -0.038  -0.48149  -0.054226  2.99663  -0.029  -0.244308  -0.443491  -0.075861  2.981971  -0.048
+N  N90  1  0.01372398  0.59672194  0.30901326  1  -0.464492  0.059909  2.691731  0.076  -0.455892  0.048264  2.998078  0.066  -0.476895  0.058531  3.005518  0.076  -0.244558  -0.437632  0.041468  2.991918  0.059
+N  N91  1  0.41671998  0.40343895  0.19102845  1  -0.463817  -0.059291  2.690596  -0.076  -0.455332  -0.048068  2.997254  -0.066  -0.476318  -0.057931  3.004552  -0.076  -0.244369  -0.43716  -0.041568  2.991111  -0.059

qmof_database/relaxed_structures/qmof-707b969.cif

@@ -0,0 +1,213 @@
+# generated using pymatgen
+data_CuH17C22IN3O
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   12.60209226
+_cell_length_b   13.36222226
+_cell_length_c   17.38902065
+_cell_angle_alpha   69.54570784
+_cell_angle_beta   89.54790501
+_cell_angle_gamma   64.43721640
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CuH17C22IN3O
+_chemical_formula_sum   'Cu4 H68 C88 I4 N12 O4'
+_cell_volume   2439.36685182
+_cell_formula_units_Z   4
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cu  Cu0  1  0.45493615  0.49926360  0.56621285  1  0.519548  0  0.365625  0.209695  0  2.688391  0
+Cu  Cu1  1  0.54505980  0.50073615  0.43379168  1  0.519521  0  0.365578  0.209625  0  2.688439  0
+Cu  Cu2  1  0.56142340  0.49130389  0.06237488  1  0.510205  0  0.358502  0.210221  0  2.721797  0
+Cu  Cu3  1  0.43858257  0.50869299  0.93761945  1  0.51018  0  0.358528  0.2102  0  2.72195  0
+H  H4  1  0.09529995  0.90808441  0.41642812  1  0.113259  0  0.107242  0.112992  0  1.036013  0
+H  H5  1  0.90469773  0.09190627  0.58357315  1  0.113138  0  0.107222  0.113018  0  1.035978  0
+H  H6  1  0.65099820  0.42617956  0.69704530  1  0.089607  0  0.099341  0.07736  0  1.031153  0
+H  H7  1  0.34900806  0.57382194  0.30295639  1  0.089563  0  0.099367  0.077439  0  1.031174  0
+H  H8  1  0.57508489  0.28971414  0.36808613  1  0.110068  0  0.091512  0.10191  0  1.066509  0
+H  H9  1  0.42491937  0.71029002  0.63191197  1  0.110005  0  0.091482  0.101891  0  1.066492  0
+H  H10  1  0.74360718  0.27029617  0.83877949  1  0.079401  0  0.09826  0.112865  0  1.02633  0
+H  H11  1  0.25639839  0.72969810  0.16122132  1  0.079483  0  0.098276  0.112886  0  1.026369  0
+H  H12  1  0.84653515  0.80633841  0.11788049  1  0.044923  0  0.10104  0.105965  0  1.034947  0
+H  H13  1  0.15346758  0.19366039  0.88212081  1  0.044945  0  0.100964  0.105877  0  1.034869  0
+H  H14  1  0.58921063  0.11630759  0.44149560  1  0.083653  0  0.103624  0.117916  0  1.033206  0
+H  H15  1  0.41078654  0.88369296  0.55850238  1  0.083683  0  0.103619  0.117905  0  1.03318  0
+H  H16  1  0.87158532  0.08204464  0.27128149  1  0.090492  0  0.101048  0.104422  0  1.048169  0
+H  H17  1  0.12842146  0.91795047  0.72871448  1  0.09049  0  0.101062  0.104383  0  1.048135  0
+H  H18  1  0.87531171  0.79391627  0.61706484  1  0.047029  0  0.101687  0.105041  0  1.036403  0
+H  H19  1  0.12468344  0.20608699  0.38293299  1  0.046969  0  0.101694  0.105051  0  1.036367  0
+H  H20  1  0.93014770  0.13376477  0.02103406  1  0.070067  0  0.098967  0.100406  0  1.020585  0
+H  H21  1  0.06985064  0.86623671  0.97896596  1  0.070037  0  0.098956  0.100366  0  1.020643  0
+H  H22  1  0.39192354  0.10269150  0.66073188  1  0.060999  0  0.100656  0.111491  0  1.021719  0
+H  H23  1  0.60807598  0.89731086  0.33926616  1  0.060944  0  0.100644  0.111469  0  1.021634  0
+H  H24  1  0.69071897  0.54652744  0.17084334  1  0.074787  0  0.110445  0.079051  0  0.999347  0
+H  H25  1  0.30928697  0.45347126  0.82915222  1  0.074701  0  0.110419  0.079049  0  0.999284  0
+H  H26  1  0.03946506  0.66122565  0.63120829  1  0.048957  0  0.105391  0.109598  0  1.008561  0
+H  H27  1  0.96052965  0.33877683  0.36879780  1  0.049023  0  0.105439  0.109668  0  1.008556  0
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+N  N165  1  0.47272439  0.63015770  0.32116705  1  -1.225602  0  -0.366792  -0.190201  0  3.658184  0
+N  N166  1  0.59424472  0.62978703  0.05136575  1  -1.229482  0  -0.359638  -0.181742  0  3.640841  0
+N  N167  1  0.40575959  0.37021352  0.94863276  1  -1.229447  0  -0.359593  -0.181554  0  3.640707  0
+N  N168  1  0.65207689  0.99973971  0.93919837  1  -1.217515  0  -0.313079  -0.346126  0  3.317864  0
+N  N169  1  0.34792786  0.00025813  0.06079916  1  -1.217628  0  -0.313079  -0.346187  0  3.31795  0
+N  N170  1  0.88274254  0.98261657  0.42965447  1  -1.182386  0  -0.310943  -0.33884  0  3.282308  0
+N  N171  1  0.11725866  0.01737859  0.57034497  1  -1.182322  0  -0.310922  -0.338825  0  3.282274  0
+N  N172  1  0.63922569  0.35820191  0.17351871  1  -1.230809  0  -0.366599  -0.195434  0  3.658798  0
+N  N173  1  0.36078147  0.64179235  0.82648151  1  -1.230842  0  -0.366547  -0.195313  0  3.6587  0
+N  N174  1  0.29051357  0.63078520  0.55113714  1  -1.224932  0  -0.364463  -0.191494  0  3.674336  0
+N  N175  1  0.70948483  0.36920915  0.44886828  1  -1.224986  0  -0.364546  -0.191605  0  3.674232  0
+O  O176  1  0.43407191  0.88619909  0.78189931  1  -1.088753  0  -0.178241  -0.15142  0  2.60381  0
+O  O177  1  0.56591923  0.11380775  0.21809698  1  -1.088781  0  -0.178175  -0.151265  0  2.603748  0
+O  O178  1  0.17676527  0.95369001  0.27135804  1  -1.064098  0  -0.179922  -0.15341  0  2.556012  0
+O  O179  1  0.82323626  0.04630966  0.72864188  1  -1.064145  0  -0.179973  -0.153469  0  2.556031  0

qmof_database/relaxed_structures/qmof-788acd1.cif

@@ -0,0 +1,83 @@
+# generated using pymatgen
+data_LiH4C7(OF)3
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   4.92794044
+_cell_length_b   5.22549434
+_cell_length_c   14.96765723
+_cell_angle_alpha   92.17005355
+_cell_angle_beta   89.99965917
+_cell_angle_gamma   89.99907953
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiH4C7(OF)3
+_chemical_formula_sum   'Li2 H8 C14 O6 F6'
+_cell_volume   385.15460202
+_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  0.74103975  0.91434497  0.55312975  1  0  0.856903  0  0.389774  0  0  0.815684  0  0.497608  0  0  0.825239  0  0.48055  0  0  0.49479  0.808655  0  0.510018  0
+Li  Li1  1  0.24104931  0.08566318  0.44686814  1  0  0.856902  0  0.38976  0  0  0.815654  0  0.497636  0  0  0.825212  0  0.480576  0  0  0.494766  0.808626  0  0.510049  0
+H  H2  1  0.49583738  0.52205854  0.50546972  1  0  0.431881  0  0.862642  0  0  0.404886  0  0.919998  0  0  0.414713  0  0.905558  0  0  0.313634  0.397929  0  0.930221  0
+H  H3  1  0.99583779  0.47795318  0.49453035  1  0  0.431877  0  0.862649  0  0  0.404873  0  0.920024  0  0  0.4147  0  0.905584  0  0  0.313601  0.39791  0  0.930253  0
+H  H4  1  0.63757211  0.41855026  0.58876421  1  0  0.441997  0  0.847659  0  0  0.414392  0  0.905447  0  0  0.423682  0  0.89176  0  0  0.316065  0.40784  0  0.915097  0
+H  H5  1  0.13758060  0.58145778  0.41123590  1  0  0.441953  0  0.847716  0  0  0.414343  0  0.905516  0  0  0.423635  0  0.891827  0  0  0.31604  0.407791  0  0.915166  0
+H  H6  1  0.15691745  0.48207106  0.92434345  1  0  0.158552  0  0.94759  0  0  0.161474  0  1.016176  0  0  0.166476  0  1.012357  0  0  0.10866  0.157889  0  1.019069  0
+H  H7  1  0.65692282  0.51791183  0.07565776  1  0  0.157414  0  0.947955  0  0  0.161417  0  1.016175  0  0  0.166415  0  1.012358  0  0  0.108645  0.157846  0  1.019052  0
+H  H8  1  0.67810482  0.79999145  0.86574899  1  0  0.163159  0  0.925444  0  0  0.167161  0  0.992519  0  0  0.17217  0  0.989123  0  0  0.114295  0.163586  0  0.995114  0
+H  H9  1  0.17808986  0.19998929  0.13425484  1  0  0.162975  0  0.925685  0  0  0.167176  0  0.992559  0  0  0.172185  0  0.989163  0  0  0.114326  0.163601  0  0.995154  0
+C  C10  1  0.13884365  0.10030473  0.73185664  1  0  -0.283371  0  3.697595  0  0  -0.29234  0  3.961218  0  0  -0.303893  0  3.976168  0  0  -0.029252  -0.285014  0  3.951557  0
+C  C11  1  0.63886387  0.89969550  0.26814073  1  0  -0.283452  0  3.69757  0  0  -0.292415  0  3.96117  0  0  -0.303958  0  3.976115  0  0  -0.029321  -0.285092  0  3.951517  0
+C  C12  1  0.09754135  0.32479280  0.87888605  1  0  -0.33334  0  3.752072  0  0  -0.379808  0  4.029455  0  0  -0.389073  0  4.044007  0  0  -0.124597  -0.373706  0  4.019844  0
+C  C13  1  0.59753937  0.67520451  0.12111606  1  0  -0.332266  0  3.750758  0  0  -0.379635  0  4.029555  0  0  -0.388911  0  4.044139  0  0  -0.124522  -0.373545  0  4.019934  0
+C  C14  1  0.90639567  0.14437986  0.90233780  1  0  0.374227  0  3.80245  0  0  0.360875  0  4.091522  0  0  0.375878  0  4.099927  0  0  0.101045  0.350629  0  4.085928  0
+C  C15  1  0.40640355  0.85560844  0.09766229  1  0  0.377279  0  3.799841  0  0  0.360724  0  4.091795  0  0  0.375725  0  4.100195  0  0  0.100943  0.350479  0  4.086203  0
+C  C16  1  0.94651102  0.92610184  0.76202482  1  0  0.371858  0  3.751091  0  0  0.34533  0  4.046935  0  0  0.361407  0  4.054636  0  0  0.120219  0.334351  0  4.041914  0
+C  C17  1  0.44652051  0.07389537  0.23797525  1  0  0.371964  0  3.750904  0  0  0.345366  0  4.046941  0  0  0.361444  0  4.054636  0  0  0.120222  0.334388  0  4.041926  0
+C  C18  1  0.20932738  0.29661580  0.79390400  1  0  0.364049  0  3.761902  0  0  0.341777  0  4.051615  0  0  0.35679  0  4.061  0  0  0.112026  0.331546  0  4.045383  0
+C  C19  1  0.70934370  0.70338148  0.20609588  1  0  0.364086  0  3.761579  0  0  0.341751  0  4.051584  0  0  0.356764  0  4.060958  0  0  0.112013  0.331519  0  4.045362  0
+C  C20  1  0.26332872  0.07836769  0.63998482  1  0  0.759472  0  3.855659  0  0  0.709928  0  4.156891  0  0  0.7454  0  4.142455  0  0  0.241056  0.685886  0  4.166269  0
+C  C21  1  0.76335301  0.92163997  0.36001035  1  0  0.75934  0  3.855645  0  0  0.709849  0  4.156821  0  0  0.745303  0  4.14241  0  0  0.241029  0.685808  0  4.166201  0
+C  C22  1  0.82677452  0.94095859  0.84609911  1  0  -0.317549  0  3.722153  0  0  -0.366157  0  4.004583  0  0  -0.37556  0  4.019711  0  0  -0.116642  -0.360047  0  3.994715  0
+C  C23  1  0.32676953  0.05904070  0.15390322  1  0  -0.316699  0  3.720237  0  0  -0.366133  0  4.004374  0  0  -0.375532  0  4.019494  0  0  -0.11665  -0.360022  0  3.994506  0
+O  O24  1  0.11140830  0.01964830  0.57354109  1  0  -0.762923  0  1.9438  0  0  -0.724123  0  2.191714  0  0  -0.743837  0  2.174113  0  0  -0.421419  -0.71045  0  2.203693  0
+O  O25  1  0.61142234  0.98035437  0.42645770  1  0  -0.762948  0  1.943699  0  0  -0.724154  0  2.19159  0  0  -0.743862  0  2.173997  0  0  -0.421454  -0.710481  0  2.203572  0
+O  O26  1  0.51599586  0.12055800  0.63435704  1  0  -0.723854  0  1.994867  0  0  -0.684056  0  2.235852  0  0  -0.705873  0  2.221692  0  0  -0.376754  -0.668861  0  2.245279  0
+O  O27  1  0.01600659  0.87944795  0.36563729  1  0  -0.723724  0  1.994969  0  0  -0.683951  0  2.235964  0  0  -0.705773  0  2.221844  0  0  -0.376692  -0.668754  0  2.245393  0
+O  O28  1  0.66349515  0.54453283  0.54189860  1  0  -0.893888  0  1.83824  0  0  -0.847785  0  2.00151  0  0  -0.865504  0  1.971218  0  0  -0.612025  -0.83527  0  2.022747  0
+O  O29  1  0.16349869  0.45547673  0.45810213  1  0  -0.893825  0  1.838309  0  0  -0.847667  0  2.0015  0  0  -0.865384  0  1.97121  0  0  -0.611943  -0.835148  0  2.02275  0
+F  F30  1  0.87709465  0.72402138  0.70715344  1  0  -0.199665  0  1.254455  0  0  -0.136437  0  1.415394  0  0  -0.146702  0  1.405977  0  0  -0.065728  -0.12904  0  1.421764  0
+F  F31  1  0.37709388  0.27598078  0.29284614  1  0  -0.19971  0  1.254413  0  0  -0.136453  0  1.415355  0  0  -0.146716  0  1.405937  0  0  -0.065718  -0.129053  0  1.421729  0
+F  F32  1  0.39218554  0.47639486  0.77037359  1  0  -0.195112  0  1.231259  0  0  -0.135541  0  1.388393  0  0  -0.145577  0  1.379231  0  0  -0.082158  -0.128277  0  1.394527  0
+F  F33  1  0.89219208  0.52360326  0.22962659  1  0  -0.195134  0  1.231362  0  0  -0.135536  0  1.388469  0  0  -0.14557  0  1.379309  0  0  -0.082157  -0.12827  0  1.394607  0
+F  F34  1  0.79246478  0.16851570  0.98544358  1  0  -0.207361  0  1.195349  0  0  -0.15527  0  1.360632  0  0  -0.165742  0  1.350646  0  0  -0.09321  -0.147662  0  1.367327  0
+F  F35  1  0.29246643  0.83147276  0.01456074  1  0  -0.221068  0  1.210616  0  0  -0.155198  0  1.360797  0  0  -0.165671  0  1.350812  0  0  -0.093134  -0.147589  0  1.367489  0

qmof_database/relaxed_structures/qmof-7b33e90.cif

@@ -0,0 +1,170 @@
+# generated using pymatgen
+data_Cd2H26C25(N3O5)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.18853115
+_cell_length_b   12.11231552
+_cell_length_c   12.64181620
+_cell_angle_alpha   98.95804325
+_cell_angle_beta   90.63955826
+_cell_angle_gamma   114.04529298
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Cd2H26C25(N3O5)2
+_chemical_formula_sum   'Cd4 H52 C50 N12 O20'
+_cell_volume   1402.50716658
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Cd  Cd0  1  0.71931371  0.81590956  0.05120162  1  0  0.767709  0.962409  0  2.1152  0
+Cd  Cd1  1  0.28069102  0.18409065  0.94879896  1  0  0.767719  0.962421  0  2.11519  0
+Cd  Cd2  1  0.55484903  0.00335842  0.23129621  1  0  0.765676  0.960892  0  2.094288  0
+Cd  Cd3  1  0.44515088  0.99663994  0.76870403  1  0  0.765684  0.960891  0  2.094256  0
+H  H4  1  0.75607303  0.99283088  0.90462998  1  0  0.29243  0.390596  0  0.953509  0
+H  H5  1  0.24392822  0.00717025  0.09536912  1  0  0.292443  0.390591  0  0.953522  0
+H  H6  1  0.89405245  0.06938329  0.98400754  1  0  0.296176  0.402594  0  0.926547  0
+H  H7  1  0.10595066  0.93061967  0.01599344  1  0  0.296191  0.402559  0  0.926581  0
+H  H8  1  0.59893412  0.13355337  0.04579881  1  0  0.289398  0.393349  0  0.938443  0
+H  H9  1  0.40106865  0.86644683  0.95420175  1  0  0.289355  0.393297  0  0.938517  0
+H  H10  1  0.70966378  0.07706266  0.06282555  1  0  0.286278  0.380896  0  0.960395  0
+H  H11  1  0.29033801  0.92293754  0.93717499  1  0  0.286256  0.380878  0  0.960412  0
+H  H12  1  0.20567704  0.80697597  0.05704564  1  0  0.105059  0.095521  0  1.075352  0
+H  H13  1  0.79432681  0.19302240  0.94295465  1  0  0.105077  0.095559  0  1.075327  0
+H  H14  1  0.85401138  0.50364854  0.14878572  1  0  0.101759  0.105771  0  1.009961  0
+H  H15  1  0.14599049  0.49634983  0.85121534  1  0  0.101774  0.10578  0  1.009981  0
+H  H16  1  0.27938947  0.50882732  0.14674435  1  0  0.100009  0.098346  0  1.041179  0
+H  H17  1  0.72061428  0.49117290  0.85325543  1  0  0.100048  0.09839  0  1.041164  0
+H  H18  1  0.00714216  0.38621969  0.28144377  1  0  0.091104  0.125934  0  1.015919  0
+H  H19  1  0.99286205  0.61378145  0.71855457  1  0  0.091105  0.125973  0  1.015929  0
+H  H20  1  0.07482521  0.32206717  0.17128315  1  0  0.088891  0.131868  0  1.013072  0
+H  H21  1  0.92517514  0.67793211  0.82871803  1  0  0.088908  0.131922  0  1.013025  0
+H  H22  1  0.89586156  0.30996043  0.15972542  1  0  0.089067  0.132589  0  1.02948  0
+H  H23  1  0.10414646  0.69004254  0.84027720  1  0  0.089081  0.132572  0  1.029512  0
+H  H24  1  0.03416842  0.97869904  0.22291416  1  0  0.10428  0.107576  0  1.024952  0
+H  H25  1  0.96582988  0.02130208  0.77708490  1  0  0.104238  0.107537  0  1.024916  0
+H  H26  1  0.77946359  0.84256948  0.47991122  1  0  0.102146  0.103063  0  1.030844  0
+H  H27  1  0.22053945  0.15743533  0.52008688  1  0  0.10215  0.103088  0  1.030769  0
+H  H28  1  0.18900280  0.82101066  0.45047564  1  0  0.101912  0.107024  0  1.027621  0
+H  H29  1  0.81099547  0.17898221  0.54951979  1  0  0.101919  0.10704  0  1.027639  0
+H  H30  1  0.85307859  0.74412474  0.60418208  1  0  0.088585  0.124686  0  1.031935  0
+H  H31  1  0.14691981  0.25587454  0.39581749  1  0  0.088587  0.124658  0  1.031989  0
+H  H32  1  0.04311102  0.80529885  0.63460327  1  0  0.091368  0.135343  0  1.003789  0
+H  H33  1  0.95688773  0.19470319  0.36539435  1  0  0.091376  0.135347  0  1.003806  0
+H  H34  1  0.95255741  0.66237937  0.54722191  1  0  0.090989  0.127374  0  1.008854  0
+H  H35  1  0.04744350  0.33761900  0.45277755  1  0  0.09096  0.127331  0  1.008902  0
+H  H36  1  0.49215206  0.10223212  0.49210142  1  0  0.148656  0.134417  0  0.989247  0
+H  H37  1  0.50784885  0.89776625  0.50789804  1  0  0.148653  0.13442  0  0.98929  0
+H  H38  1  0.75691304  0.32950692  0.28954752  1  0  0.134053  0.09969  0  1.006406  0
+H  H39  1  0.24308731  0.67049235  0.71045366  1  0  0.134045  0.099669  0  1.006412  0
+H  H40  1  0.68274095  0.41388939  0.65865716  1  0  0.115919  0.1029  0  0.977088  0
+H  H41  1  0.31726270  0.58611265  0.34134369  1  0  0.115921  0.102886  0  0.977113  0
+H  H42  1  0.54285262  0.26520368  0.65922501  1  0  0.116728  0.112881  0  0.995931  0
+H  H43  1  0.45714862  0.73479743  0.34077567  1  0  0.116739  0.112903  0  0.995879  0
+H  H44  1  0.38248414  0.31933579  0.53927182  1  0  0.099641  0.096623  0  1.02076  0
+H  H45  1  0.61751524  0.68066349  0.46072776  1  0  0.09965  0.096652  0  1.020747  0
+H  H46  1  0.52067323  0.46774185  0.55120654  1  0  0.100195  0.094225  0  1.053185  0
+H  H47  1  0.47932854  0.53225834  0.44879559  1  0  0.100219  0.094246  0  1.053158  0
+H  H48  1  0.31094216  0.44407035  0.66393022  1  0  0.114663  0.10015  0  0.971112  0
+H  H49  1  0.68905740  0.55592525  0.33607118  1  0  0.114643  0.100119  0  0.971109  0
+H  H50  1  0.37317526  0.36658335  0.74721575  1  0  0.118805  0.120018  0  0.997215  0
+H  H51  1  0.62682465  0.63341500  0.25278529  1  0  0.118777  0.120006  0  0.997239  0
+H  H52  1  0.45943345  0.53271842  0.91575253  1  0  0.14849  0.135291  0  0.989936  0
+H  H53  1  0.54056733  0.46728177  0.08425038  1  0  0.148497  0.135319  0  0.989933  0
+H  H54  1  0.74990289  0.81860134  0.77222955  1  0  0.13483  0.106696  0  1.008339  0
+H  H55  1  0.25009300  0.18139884  0.22776934  1  0  0.134838  0.106732  0  1.008332  0
+C  C56  1  0.25908220  0.66549221  0.10262946  1  0  -0.02323  -0.037952  0  4.003399  0
+C  C57  1  0.74092103  0.33450893  0.89736729  1  0  -0.023121  -0.037803  0  4.003379  0
+C  C58  1  0.16482994  0.71893236  0.08336836  1  0  -0.081081  -0.105369  0  3.938682  0
+C  C59  1  0.83517229  0.28106877  0.91663075  1  0  -0.08108  -0.105424  0  3.938783  0
+C  C60  1  0.01887039  0.66011173  0.09955974  1  0  -0.018765  -0.030945  0  3.98443  0
+C  C61  1  0.98113283  0.33988940  0.90043859  1  0  -0.018787  -0.030974  0  3.984499  0
+C  C62  1  0.96819953  0.54761652  0.13613632  1  0  -0.073631  -0.130004  0  3.889227  0
+C  C63  1  0.03180282  0.45238279  0.86386014  1  0  -0.07367  -0.130027  0  3.889256  0
+C  C64  1  0.06012997  0.49117037  0.15376790  1  0  -0.008952  0.16198  0  3.989342  0
+C  C65  1  0.93987478  0.50882986  0.84622953  1  0  -0.00898  0.161956  0  3.989378  0
+C  C66  1  0.20526972  0.55101857  0.13548513  1  0  -0.080007  -0.138583  0  3.916226  0
+C  C67  1  0.79473538  0.44898441  0.86451271  1  0  -0.080073  -0.138664  0  3.91625  0
+C  C68  1  0.41685791  0.72993089  0.09228194  1  0  0.202137  0.567519  0  4.19383  0
+C  C69  1  0.58314674  0.27007117  0.90771655  1  0  0.202108  0.567468  0  4.193951  0
+C  C70  1  0.91589361  0.71557859  0.07955359  1  0  0.199888  0.568314  0  4.201284  0
+C  C71  1  0.08410960  0.28442254  0.92044632  1  0  0.19989  0.568318  0  4.201143  0
+C  C72  1  0.00631063  0.37085736  0.19328732  1  0  -0.243734  -0.417306  0  3.945914  0
+C  C73  1  0.99369588  0.62914653  0.80671305  1  0  -0.24374  -0.417374  0  3.945935  0
+C  C74  1  0.12721842  0.90474654  0.33323960  1  0  -0.020243  -0.035761  0  3.991261  0
+C  C75  1  0.87278107  0.09525092  0.66675813  1  0  -0.020262  -0.03571  0  3.991234  0
+C  C76  1  0.01957908  0.93512605  0.29357068  1  0  -0.081401  -0.113443  0  3.93789  0
+C  C77  1  0.98041854  0.06486957  0.70642596  1  0  -0.081361  -0.113398  0  3.937747  0
+C  C78  1  0.89247690  0.90894115  0.34536518  1  0  -0.021258  -0.036065  0  4.004489  0
+C  C79  1  0.10752293  0.09105906  0.65463297  1  0  -0.02129  -0.036152  0  4.004444  0
+C  C80  1  0.87555464  0.85502399  0.43756016  1  0  -0.077894  -0.141201  0  3.917853  0
+C  C81  1  0.12444553  0.14497896  0.56243920  1  0  -0.077828  -0.141102  0  3.917768  0
+C  C82  1  0.97849140  0.81906746  0.47549605  1  0  -0.007354  0.168561  0  3.979056  0
+C  C83  1  0.02150798  0.18093182  0.52450274  1  0  -0.007333  0.168556  0  3.979171  0
+C  C84  1  0.10437137  0.84491657  0.42205899  1  0  -0.074348  -0.121822  0  3.87641  0
+C  C85  1  0.89562768  0.15507997  0.57793781  1  0  -0.074386  -0.121893  0  3.876526  0
+C  C86  1  0.26874160  0.93767072  0.28496520  1  0  0.199462  0.567767  0  4.20902  0
+C  C87  1  0.73125832  0.06232765  0.71503426  1  0  0.199503  0.567732  0  4.208963  0
+C  C88  1  0.77266717  0.93652157  0.30539193  1  0  0.199583  0.566499  0  4.201608  0
+C  C89  1  0.22733300  0.06348139  0.69460743  1  0  0.199639  0.566622  0  4.201368  0
+C  C90  1  0.95551577  0.75481991  0.57068818  1  0  -0.241098  -0.418992  0  3.95928  0
+C  C91  1  0.04448316  0.24517845  0.42931126  1  0  -0.241087  -0.418931  0  3.959378  0
+C  C92  1  0.56539085  0.17957862  0.45841600  1  0  0.170022  0.096926  0  3.864756  0
+C  C93  1  0.43461344  0.82042068  0.54158444  1  0  0.170058  0.096971  0  3.864664  0
+C  C94  1  0.70002908  0.29848179  0.35855859  1  0  0.14034  0.133463  0  4.02622  0
+C  C95  1  0.29996789  0.70151657  0.64144083  1  0  0.140389  0.133559  0  4.026423  0
+C  C96  1  0.58362096  0.34199529  0.61511427  1  0  -0.046331  -0.086072  0  3.845231  0
+C  C97  1  0.41638072  0.65800674  0.38488655  1  0  -0.046352  -0.086112  0  3.845336  0
+C  C98  1  0.47104320  0.39062171  0.59371485  1  0  -0.161482  -0.196239  0  3.94967  0
+C  C99  1  0.52895464  0.60937847  0.40628644  1  0  -0.161487  -0.196254  0  3.949699  0
+C  C100  1  0.40618104  0.43178973  0.69125353  1  0  -0.04622  -0.08581  0  3.851501  0
+C  C101  1  0.59381733  0.56820952  0.30875000  1  0  -0.046184  -0.085745  0  3.851583  0
+C  C102  1  0.52218155  0.58839145  0.85954799  1  0  0.165065  0.08797  0  3.879128  0
+C  C103  1  0.47781880  0.41160782  0.14045320  1  0  0.165058  0.087897  0  3.879171  0
+C  C104  1  0.66920796  0.73038239  0.78388705  1  0  0.142115  0.139561  0  4.010037  0
+C  C105  1  0.33078891  0.26961779  0.21611265  1  0  0.142039  0.139439  0  4.010028  0
+N  N106  1  0.61416451  0.17820841  0.36057656  1  0  -0.351165  -0.337614  0  3.493935  0
+N  N107  1  0.38583299  0.82178902  0.63942431  1  0  -0.351222  -0.337707  0  3.494022  0
+N  N108  1  0.62155580  0.29578363  0.51187210  1  0  -0.129232  0.180485  0  3.723499  0
+N  N109  1  0.37844313  0.70421473  0.48812734  1  0  -0.129249  0.180483  0  3.72344  0
+N  N110  1  0.70742156  0.37367028  0.44919265  1  0  -0.22816  -0.277003  0  3.080219  0
+N  N111  1  0.29257682  0.62632898  0.55080851  1  0  -0.228157  -0.277009  0  3.080335  0
+N  N112  1  0.50808416  0.54935964  0.75295097  1  0  -0.130443  0.172911  0  3.714709  0
+N  N113  1  0.49191423  0.45063963  0.24705019  1  0  -0.130464  0.17291  0  3.714701  0
+N  N114  1  0.60066732  0.63908633  0.70306552  1  0  -0.222756  -0.264291  0  3.108528  0
+N  N115  1  0.39932758  0.36091385  0.29693495  1  0  -0.222687  -0.264221  0  3.10839  0
+N  N116  1  0.62425899  0.70373712  0.88187675  1  0  -0.35259  -0.339975  0  3.485936  0
+N  N117  1  0.37573985  0.29626308  0.11812297  1  0  -0.352594  -0.339929  0  3.485915  0
+O  O118  1  0.46859415  0.83919495  0.06815572  1  0  -0.336848  -0.615945  0  2.305641  0
+O  O119  1  0.53141062  0.16080529  0.93184012  1  0  -0.336888  -0.615973  0  2.305647  0
+O  O120  1  0.49811792  0.67727610  0.10885128  1  0  -0.3143  -0.545313  0  2.24313  0
+O  O121  1  0.50188199  0.32272226  0.89114975  1  0  -0.314281  -0.545299  0  2.243155  0
+O  O122  1  0.95629693  0.81215423  0.03551410  1  0  -0.329379  -0.583696  0  2.232758  0
+O  O123  1  0.04370376  0.18784779  0.96448750  1  0  -0.329371  -0.583697  0  2.232723  0
+O  O124  1  0.78805461  0.66550123  0.10668852  1  0  -0.326165  -0.559255  0  2.211554  0
+O  O125  1  0.21194924  0.33449715  0.89331177  1  0  -0.32617  -0.559248  0  2.211434  0
+O  O126  1  0.30245556  0.00899585  0.21539286  1  0  -0.328314  -0.594083  0  2.270722  0
+O  O127  1  0.69754578  0.99100344  0.78460754  1  0  -0.328349  -0.59409  0  2.270713  0
+O  O128  1  0.35624026  0.89703978  0.31838358  1  0  -0.3247  -0.555578  0  2.240906  0
+O  O129  1  0.64375823  0.10295766  0.68161572  1  0  -0.32469  -0.555541  0  2.240896  0
+O  O130  1  0.77103718  0.95992421  0.20858784  1  0  -0.345773  -0.590415  0  2.302067  0
+O  O131  1  0.22896255  0.04007783  0.79141138  1  0  -0.345865  -0.590539  0  2.301854  0
+O  O132  1  0.67487397  0.93705344  0.36569132  1  0  -0.313556  -0.539576  0  2.192748  0
+O  O133  1  0.32512522  0.06294952  0.63430645  1  0  -0.313557  -0.539595  0  2.192687  0
+O  O134  1  0.79437876  0.00224888  0.98069088  1  0  -0.572364  -0.754985  0  2.093051  0
+O  O135  1  0.20562401  0.99775134  0.01930889  1  0  -0.57238  -0.754961  0  2.093143  0
+O  O136  1  0.65615430  0.12079674  0.10354232  1  0  -0.590655  -0.747398  0  2.076988  0
+O  O137  1  0.34384793  0.87920438  0.89645837  1  0  -0.590593  -0.747316  0  2.077036  0

qmof_database/relaxed_structures/qmof-7f6dbc6.cif

@@ -0,0 +1,167 @@
+# generated using pymatgen
+data_Zn3H16C32(NO3)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   21.84533910
+_cell_length_b   21.84536734
+_cell_length_c   24.70737796
+_cell_angle_alpha   116.24902512
+_cell_angle_beta   116.24723661
+_cell_angle_gamma   89.99542330
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn3H16C32(NO3)4
+_chemical_formula_sum   'Zn6 H32 C64 N8 O24'
+_cell_volume   9200.21487222
+_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  0.99997972  0.55832139  0.00000422  1  1.297665  0  0.733892  0.971618  0  2.072084  0
+Zn  Zn1  1  0.44168089  0.00002062  0.99999681  1  1.297639  0  0.733909  0.971626  0  2.072067  0
+Zn  Zn2  1  0.00004090  0.44167760  0.00000006  1  1.29918  0  0.733849  0.971245  0  2.073196  0
+Zn  Zn3  1  0.55832204  0.99995681  0.99999648  1  1.299256  0  0.733883  0.971305  0  2.073095  0
+Zn  Zn4  1  0.46695403  0.46692259  0.93391846  1  1.301669  0  0.735049  0.973744  0  2.066754  0
+Zn  Zn5  1  0.53307604  0.53304735  0.06608266  1  1.28695  0  0.73487  0.973659  0  2.067147  0
+H  H6  1  0.21226922  0.58344455  0.34900900  1  0.102747  0  0.108522  0.108155  0  1.00563  0
+H  H7  1  0.76557805  0.21225864  0.34911442  1  0.107365  0  0.108343  0.108104  0  1.00531  0
+H  H8  1  0.13674971  0.76553583  0.34903371  1  0.099574  0  0.108425  0.108013  0  1.005171  0
+H  H9  1  0.58337452  0.13669872  0.34892284  1  0.099006  0  0.108724  0.10819  0  1.005427  0
+H  H10  1  0.86332987  0.41661640  0.65107766  1  0.099114  0  0.108744  0.108226  0  1.005453  0
+H  H11  1  0.41655582  0.78772470  0.65098758  1  0.102854  0  0.108585  0.108253  0  1.005536  0
+H  H12  1  0.78771531  0.23443475  0.65088375  1  0.107711  0  0.108347  0.108125  0  1.005351  0
+H  H13  1  0.23447363  0.86325808  0.65096944  1  0.100016  0  0.108427  0.107984  0  1.005214  0
+H  H14  1  0.15458603  0.39014595  0.92370646  1  0.100903  0  0.108958  0.114215  0  0.989192  0
+H  H15  1  0.53367916  0.15458779  0.92373009  1  0.096225  0  0.108941  0.114597  0  0.988166  0
+H  H16  1  0.76924021  0.53365509  0.92377618  1  0.103056  0  0.108949  0.114311  0  0.988906  0
+H  H17  1  0.38999215  0.76919105  0.92375113  1  0.10003  0  0.10879  0.114054  0  0.98862  0
+H  H18  1  0.23080599  0.61000871  0.07624987  1  0.10009  0  0.108798  0.114132  0  0.988598  0
+H  H19  1  0.60985331  0.84541419  0.07628925  1  0.101115  0  0.108968  0.114239  0  0.989176  0
+H  H20  1  0.84541177  0.46632337  0.07626986  1  0.096326  0  0.108965  0.114629  0  0.98816  0
+H  H21  1  0.46634568  0.23076121  0.07622528  1  0.103104  0  0.108947  0.114281  0  0.988932  0
+H  H22  1  0.26759505  0.39145719  0.92022366  1  0.083021  0  0.108792  0.114231  0  0.988406  0
+H  H23  1  0.52878257  0.26760471  0.92021183  1  0.07778  0  0.10901  0.115058  0  0.987592  0
+H  H24  1  0.65264623  0.52880491  0.92013456  1  0.086734  0  0.108904  0.114624  0  0.988313  0
+H  H25  1  0.39128207  0.65259259  0.92011197  1  0.087157  0  0.10894  0.114604  0  0.988207  0
+H  H26  1  0.34740601  0.60872272  0.07989384  1  0.087549  0  0.108972  0.114617  0  0.988048  0
+H  H27  1  0.60854276  0.73240511  0.07977521  1  0.082786  0  0.108818  0.114295  0  0.988332  0
+H  H28  1  0.73239674  0.47121954  0.07978998  1  0.07784  0  0.109012  0.115052  0  0.987564  0
+H  H29  1  0.47119433  0.34735719  0.07986879  1  0.086642  0  0.108872  0.114626  0  0.98829  0
+H  H30  1  0.14546759  0.51801673  0.21895296  1  0.121734  0  0.110145  0.11763  0  0.987745  0
+H  H31  1  0.70102969  0.14545084  0.21905575  1  0.110494  0  0.110117  0.117379  0  0.988101  0
+H  H32  1  0.07352814  0.70092107  0.21897480  1  0.088406  0  0.110269  0.117833  0  0.988137  0
+H  H33  1  0.51802650  0.07348825  0.21886392  1  0.083092  0  0.110207  0.117962  0  0.987234  0
+H  H34  1  0.92653908  0.48196690  0.78113739  1  0.139322  0  0.110188  0.117961  0  0.987123  0
+H  H35  1  0.48198248  0.85452559  0.78104423  1  0.121708  0  0.110135  0.117614  0  0.987695  0
+H  H36  1  0.85452456  0.29897917  0.78094053  1  0.11082  0  0.110066  0.117379  0  0.988062  0
+H  H37  1  0.29908623  0.92647976  0.78102808  1  0.088222  0  0.11033  0.117913  0  0.988123  0
+C  C38  1  0.11793785  0.50009247  0.99996659  1  1.541021  0  0.22168  0.601304  0  4.155321  0
+C  C39  1  0.50004348  0.11793620  0.99999146  1  1.549923  0  0.222184  0.600229  0  4.153303  0
+C  C40  1  0.88206557  0.49995742  0.00000873  1  1.55037  0  0.222215  0.600278  0  4.153193  0
+C  C41  1  0.49991094  0.88206031  0.00003060  1  1.541166  0  0.22184  0.601491  0  4.15493  0
+C  C42  1  0.31394328  0.50009436  0.00005044  1  -0.075531  0  -0.01092  -0.020864  0  3.960885  0
+C  C43  1  0.49998034  0.31391868  0.00004278  1  -0.013876  0  -0.010746  -0.020599  0  3.961457  0
+C  C44  1  0.68608463  0.50002146  0.99996226  1  -0.013427  0  -0.010627  -0.020374  0  3.961236  0
+C  C45  1  0.49990954  0.68605791  0.99995594  1  -0.075896  0  -0.010907  -0.020892  0  3.960903  0
+C  C46  1  0.18618107  0.50010040  0.99995066  1  -0.045847  0  -0.01113  -0.020071  0  3.96355  0
+C  C47  1  0.50004643  0.18619409  0.99999763  1  -0.046564  0  -0.01087  -0.01612  0  3.958115  0
+C  C48  1  0.81380703  0.49995635  0.00000234  1  -0.047083  0  -0.010934  -0.016088  0  3.958085  0
+C  C49  1  0.49989816  0.81381706  0.00004780  1  -0.045865  0  -0.011102  -0.020012  0  3.963447  0
+C  C50  1  0.49996913  0.61773542  0.99992300  1  1.556784  0  0.222787  0.602272  0  4.152134  0
+C  C51  1  0.38225813  0.50001904  0.00006552  1  1.557236  0  0.22275  0.602101  0  4.15248  0
+C  C52  1  0.49996891  0.38222291  0.00003710  1  1.551211  0  0.223015  0.60378  0  4.149762  0
+C  C53  1  0.61777288  0.50003075  0.99995505  1  1.551488  0  0.223039  0.60369  0  4.149862  0
+C  C54  1  0.06709529  0.56702855  0.13414442  1  1.507559  0  0.219982  0.598394  0  4.157883  0
+C  C55  1  0.56709426  0.06707343  0.13414215  1  1.500214  0  0.219661  0.597453  0  4.157046  0
+C  C56  1  0.93292792  0.43290494  0.86585717  1  1.500157  0  0.219574  0.597423  0  4.156965  0
+C  C57  1  0.43297213  0.93290358  0.86585439  1  1.507517  0  0.21991  0.59838  0  4.157845  0
+C  C58  1  0.14465086  0.57242881  0.24810596  1  -0.09942  0  -0.079616  -0.086685  0  3.959566  0
+C  C59  1  0.67573189  0.14461299  0.24816699  1  0.029738  0  -0.079659  -0.086099  0  3.959095  0
+C  C60  1  0.10352539  0.67566713  0.24811637  1  -0.031248  0  -0.079678  -0.086606  0  3.960376  0
+C  C61  1  0.57244243  0.10346405  0.24806465  1  -0.061931  0  -0.079314  -0.087556  0  3.958529  0
+C  C62  1  0.89655180  0.42755498  0.75193398  1  -0.118175  0  -0.079244  -0.08757  0  3.958151  0
+C  C63  1  0.42757133  0.85534423  0.75189135  1  -0.09946  0  -0.079593  -0.086692  0  3.959463  0
+C  C64  1  0.85537755  0.32427582  0.75183206  1  0.029153  0  -0.079557  -0.086092  0  3.959276  0
+C  C65  1  0.32433772  0.89647827  0.75188471  1  -0.074371  0  -0.079778  -0.086839  0  3.960467  0
+C  C66  1  0.18142189  0.60862944  0.32017475  1  0.031115  0  -0.078236  -0.105938  0  3.964262  0
+C  C67  1  0.71155829  0.18137380  0.32023540  1  -0.110881  0  -0.077742  -0.10662  0  3.964406  0
+C  C68  1  0.13881574  0.71153629  0.32018732  1  0.035254  0  -0.078078  -0.105879  0  3.963962  0
+C  C69  1  0.60859788  0.13874390  0.32013345  1  0.01618  0  -0.078541  -0.106318  0  3.963752  0
+C  C70  1  0.86127262  0.39139787  0.67986634  1  0.016407  0  -0.078593  -0.106253  0  3.963876  0
+C  C71  1  0.39137191  0.81857417  0.67982140  1  0.030734  0  -0.078275  -0.105933  0  3.964127  0
+C  C72  1  0.81861300  0.28844727  0.67976297  1  -0.110455  0  -0.077767  -0.106554  0  3.964412  0
+C  C73  1  0.28847179  0.86118896  0.67981409  1  0.03515  0  -0.078074  -0.105745  0  3.964126  0
+C  C74  1  0.17839762  0.67836444  0.35674979  1  0.009355  0  -0.000745  0.023025  0  3.998462  0
+C  C75  1  0.67834391  0.17835913  0.35675567  1  0.047459  0  -0.001155  0.023505  0  3.99767  0
+C  C76  1  0.82164297  0.32165772  0.64324399  1  0.046437  0  -0.001131  0.02335  0  3.997779  0
+C  C77  1  0.32163829  0.82160135  0.64324790  1  0.009483  0  -0.000769  0.022816  0  3.998784  0
+C  C78  1  0.10586845  0.60580816  0.21161367  1  -0.007471  0  -0.011351  -0.02212  0  3.951396  0
+C  C79  1  0.60585029  0.10581336  0.21161366  1  0.031601  0  -0.011409  -0.01994  0  3.947968  0
+C  C80  1  0.89418870  0.39415073  0.78838517  1  0.031834  0  -0.011413  -0.019984  0  3.948048  0
+C  C81  1  0.39419381  0.89413170  0.78838469  1  0.035866  0  -0.011351  -0.02201  0  3.951331  0
+C  C82  1  0.28354651  0.78351031  0.56706228  1  0.92499  0  0.241661  0.250161  0  3.974805  0
+C  C83  1  0.78350435  0.28358269  0.56705974  1  0.910669  0  0.2415  0.249435  0  3.975906  0
+C  C84  1  0.71641735  0.21649460  0.43293866  1  0.910652  0  0.241537  0.249401  0  3.975778  0
+C  C85  1  0.21649161  0.71645766  0.43293605  1  0.925307  0  0.241615  0.250036  0  3.974526  0
+C  C86  1  0.19655686  0.43807380  0.95662205  1  0.002756  0  -0.080965  -0.095404  0  3.975755  0
+C  C87  1  0.51872083  0.19658475  0.95667188  1  0.003495  0  -0.081273  -0.096153  0  3.972253  0
+C  C88  1  0.76012821  0.51864179  0.95665111  1  -0.050096  0  -0.080884  -0.095885  0  3.975195  0
+C  C89  1  0.43787443  0.76011396  0.95669353  1  -0.052251  0  -0.080802  -0.093882  0  3.97469  0
+C  C90  1  0.23988650  0.56212818  0.04330984  1  -0.052045  0  -0.080742  -0.093894  0  3.974418  0
+C  C91  1  0.56192671  0.80344209  0.04337664  1  0.002746  0  -0.080967  -0.095461  0  3.97561  0
+C  C92  1  0.80341611  0.48128179  0.04332930  1  0.003316  0  -0.081239  -0.096175  0  3.972249  0
+C  C93  1  0.48135900  0.23987380  0.04335111  1  -0.050709  0  -0.080861  -0.095766  0  3.975116  0
+C  C94  1  0.25947099  0.43860268  0.95518947  1  -0.03031  0  -0.080136  -0.09276  0  3.971975  0
+C  C95  1  0.51665962  0.25947441  0.95519534  1  -0.033805  0  -0.080614  -0.09529  0  3.97277  0
+C  C96  1  0.69572335  0.51663257  0.95511212  1  -0.012937  0  -0.080566  -0.09437  0  3.973391  0
+C  C97  1  0.43840555  0.69570617  0.95513873  1  0.043268  0  -0.080539  -0.09473  0  3.972891  0
+C  C98  1  0.30429243  0.56159335  0.04486446  1  0.042596  0  -0.080605  -0.094754  0  3.972916  0
+C  C99  1  0.56139505  0.74052928  0.04480964  1  -0.029833  0  -0.080167  -0.092803  0  3.972288  0
+C  C100  1  0.74052651  0.48334396  0.04480533  1  -0.034147  0  -0.080673  -0.09532  0  3.972917  0
+C  C101  1  0.48336869  0.30427808  0.04488954  1  -0.012798  0  -0.080541  -0.094345  0  3.97358  0
+N  N102  1  0.19392288  0.77145841  0.46585570  1  -0.59833  0  -0.155437  -0.149366  0  3.208718  0
+N  N103  1  0.69432833  0.19395617  0.46585874  1  -0.486344  0  -0.155173  -0.148618  0  3.20804  0
+N  N104  1  0.27197026  0.69436666  0.46585156  1  -0.498099  0  -0.15535  -0.149301  0  3.207898  0
+N  N105  1  0.77141043  0.27198678  0.46584889  1  -0.621324  0  -0.155623  -0.149791  0  3.209598  0
+N  N106  1  0.72800139  0.22860038  0.53415004  1  -0.621932  0  -0.155439  -0.149625  0  3.209518  0
+N  N107  1  0.22855186  0.80608664  0.53414771  1  -0.531967  0  -0.155519  -0.149389  0  3.208904  0
+N  N108  1  0.80605443  0.30566024  0.53414011  1  -0.486459  0  -0.155119  -0.148556  0  3.208206  0
+N  N109  1  0.30563269  0.72802820  0.53414262  1  -0.613758  0  -0.155253  -0.149234  0  3.20795  0
+O  O110  1  0.09881227  0.55807076  0.01535133  1  -1.148969  0  -0.315947  -0.552085  0  2.273775  0
+O  O111  1  0.45740207  0.09883860  0.01534568  1  -1.15108  0  -0.316383  -0.552748  0  2.274317  0
+O  O112  1  0.91654958  0.45733764  0.01535031  1  -1.151693  0  -0.315981  -0.552015  0  2.272367  0
+O  O113  1  0.55790673  0.91649901  0.01537116  1  -1.144177  0  -0.316094  -0.552757  0  2.273677  0
+O  O114  1  0.08349466  0.44209364  0.98461926  1  -1.143905  0  -0.315908  -0.55259  0  2.273693  0
+O  O115  1  0.44193425  0.90118828  0.98465038  1  -1.148882  0  -0.316002  -0.552167  0  2.273526  0
+O  O116  1  0.90116331  0.54260006  0.98465602  1  -1.151156  0  -0.316405  -0.552803  0  2.274273  0
+O  O117  1  0.54266350  0.08344987  0.98464765  1  -1.151251  0  -0.315996  -0.552028  0  2.272257  0
+O  O118  1  0.03911105  0.60231799  0.10373565  1  -1.155984  0  -0.315814  -0.553637  0  2.278072  0
+O  O119  1  0.50138454  0.03913066  0.10374236  1  -1.159513  0  -0.315444  -0.553206  0  2.277249  0
+O  O120  1  0.06464580  0.50131622  0.10373478  1  -1.158659  0  -0.315627  -0.55301  0  2.2765  0
+O  O121  1  0.60238559  0.06459735  0.10372364  1  -1.148567  0  -0.315603  -0.553498  0  2.277468  0
+O  O122  1  0.93540068  0.39761521  0.89627505  1  -1.148544  0  -0.315603  -0.553493  0  2.277649  0
+O  O123  1  0.39768108  0.96088823  0.89626499  1  -1.155932  0  -0.315796  -0.553659  0  2.277978  0
+O  O124  1  0.96087228  0.49861734  0.89625947  1  -1.159537  0  -0.315395  -0.553179  0  2.27704  0
+O  O125  1  0.49868175  0.93535268  0.89626279  1  -1.158692  0  -0.3156  -0.553024  0  2.276626  0
+O  O126  1  0.45643892  0.56272925  0.94348849  1  -1.153992  0  -0.317215  -0.553694  0  2.269871  0
+O  O127  1  0.38080015  0.45643890  0.94363758  1  -1.157256  0  -0.316667  -0.553048  0  2.270319  0
+O  O128  1  0.48708739  0.38075415  0.94359807  1  -1.145632  0  -0.316806  -0.553991  0  2.26986  0
+O  O129  1  0.56276749  0.48711314  0.94352236  1  -1.155664  0  -0.317187  -0.554289  0  2.269115  0
+O  O130  1  0.51288946  0.43724191  0.05648878  1  -1.15524  0  -0.317247  -0.554425  0  2.268011  0
+O  O131  1  0.43727694  0.54356753  0.05652252  1  -1.153904  0  -0.317331  -0.553849  0  2.269039  0
+O  O132  1  0.54356326  0.61920286  0.05637100  1  -1.156774  0  -0.316833  -0.553345  0  2.269232  0
+O  O133  1  0.61924660  0.51291807  0.05641078  1  -1.145462  0  -0.316942  -0.554141  0  2.268856  0

qmof_database/relaxed_structures/qmof-8617563.cif

@@ -0,0 +1,128 @@
+# generated using pymatgen
+data_LiH26C10S2NO8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   9.35003164
+_cell_length_b   10.26456992
+_cell_length_c   10.26456353
+_cell_angle_alpha   92.36182505
+_cell_angle_beta   111.69427776
+_cell_angle_gamma   111.69412526
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   LiH26C10S2NO8
+_chemical_formula_sum   'Li2 H52 C20 S4 N2 O16'
+_cell_volume   832.27798185
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Li  Li0  1  0.77907256  0.29174814  0.46656332  1  0  0.497803  0.828369  0  0.486835  0
+Li  Li1  1  0.27906585  0.46655977  0.29174759  1  0  0.497821  0.828379  0  0.48677  0
+H  H2  1  0.32687887  0.28135315  0.50512488  1  0  0.118411  0.131588  0  1.033926  0
+H  H3  1  0.82687710  0.50512472  0.28135181  1  0  0.118427  0.131153  0  1.033886  0
+H  H4  1  0.33726774  0.14956860  0.39194577  1  0  0.11866  0.140881  0  1.016434  0
+H  H5  1  0.83726732  0.39194693  0.14956683  1  0  0.118679  0.140401  0  1.016445  0
+H  H6  1  0.45314606  0.18545924  0.58174106  1  0  0.118385  0.143452  0  0.990989  0
+H  H7  1  0.95314582  0.58174228  0.18545813  1  0  0.118375  0.142932  0  0.991016  0
+H  H8  1  0.03007680  0.05247383  0.29284863  1  0  0.116127  0.142684  0  1.003717  0
+H  H9  1  0.53007802  0.29284820  0.05247246  1  0  0.116134  0.142193  0  1.003741  0
+H  H10  1  0.02513475  0.17112303  0.42282195  1  0  0.122552  0.145372  0  1.013512  0
+H  H11  1  0.52513230  0.42281921  0.17112224  1  0  0.122574  0.144886  0  1.013538  0
+H  H12  1  0.91976575  0.98020348  0.40141094  1  0  0.116058  0.135003  0  0.98686  0
+H  H13  1  0.41976485  0.40140847  0.98020213  1  0  0.116057  0.134437  0  0.986985  0
+H  H14  1  0.16163809  0.90274016  0.36093738  1  0  0.112902  0.103846  0  1.003637  0
+H  H15  1  0.66163837  0.36093817  0.90273887  1  0  0.112902  0.103424  0  1.003576  0
+H  H16  1  0.06915015  0.84297515  0.48202895  1  0  0.112115  0.107083  0  1.020739  0
+H  H17  1  0.56914880  0.48202945  0.84297445  1  0  0.112125  0.106682  0  1.020856  0
+H  H18  1  0.37374884  0.93405304  0.68183807  1  0  0.090371  0.087521  0  1.028235  0
+H  H19  1  0.87374659  0.68183845  0.93404943  1  0  0.09037  0.087517  0  1.028298  0
+H  H20  1  0.44860441  0.97338619  0.54764125  1  0  0.095613  0.093392  0  1.039136  0
+H  H21  1  0.94860217  0.54764313  0.97338686  1  0  0.095614  0.093391  0  1.039237  0
+H  H22  1  0.27537905  0.71153831  0.41938158  1  0  0.107203  0.100247  0  0.982422  0
+H  H23  1  0.77538198  0.41937859  0.71154040  1  0  0.107209  0.100279  0  0.982361  0
+H  H24  1  0.44136489  0.74170665  0.58663094  1  0  0.094416  0.083451  0  1.000449  0
+H  H25  1  0.94136907  0.58662915  0.74170912  1  0  0.094418  0.08348  0  1.000388  0
+H  H26  1  0.06465051  0.64146059  0.53050321  1  0  0.109027  0.138257  0  1.03126  0
+H  H27  1  0.56465169  0.53050007  0.64145870  1  0  0.109026  0.138198  0  1.031324  0
+H  H28  1  0.23254498  0.68041577  0.70220808  1  0  0.105261  0.130562  0  0.972626  0
+H  H29  1  0.73254759  0.70220593  0.68041117  1  0  0.105213  0.130518  0  0.972637  0
+H  H30  1  0.31808764  0.09635208  0.73082598  1  0  0.112051  0.106252  0  1.015091  0
+H  H31  1  0.81808317  0.73082593  0.09634948  1  0  0.112035  0.105785  0  1.015037  0
+H  H32  1  0.22164027  0.21570200  0.67477421  1  0  0.115227  0.109851  0  0.997573  0
+H  H33  1  0.72163648  0.67477310  0.21569947  1  0  0.115217  0.109389  0  0.997621  0
+H  H34  1  0.99816386  0.89669092  0.63274826  1  0  0.092581  0.093681  0  1.027901  0
+H  H35  1  0.49815846  0.63274920  0.89669113  1  0  0.092586  0.093656  0  1.027926  0
+H  H36  1  0.94758167  0.04618417  0.63693513  1  0  0.097548  0.086092  0  1.013901  0
+H  H37  1  0.44757812  0.63693514  0.04618503  1  0  0.097541  0.086029  0  1.013951  0
+H  H38  1  0.16199160  0.13430739  0.90120654  1  0  0.098028  0.099166  0  0.978675  0
+H  H39  1  0.66198672  0.90120616  0.13430652  1  0  0.098022  0.099125  0  0.978701  0
+H  H40  1  0.97344232  0.98354301  0.85894535  1  0  0.090395  0.083995  0  1.026821  0
+H  H41  1  0.47343931  0.85894466  0.98354064  1  0  0.090391  0.083957  0  1.026857  0
+H  H42  1  0.31505180  0.97260604  0.90945224  1  0  0.1039  0.134255  0  1.028917  0
+H  H43  1  0.81504529  0.90944788  0.97260183  1  0  0.103919  0.134324  0  1.028933  0
+H  H44  1  0.11919362  0.82004569  0.86340778  1  0  0.102542  0.126082  0  0.995032  0
+H  H45  1  0.61918786  0.86340784  0.82004448  1  0  0.102541  0.126083  0  0.995075  0
+H  H46  1  0.68985163  0.05408009  0.51194335  1  0  0.32676  0.403187  0  0.886013  0
+H  H47  1  0.18984925  0.51193999  0.05408101  1  0  0.32674  0.403115  0  0.886122  0
+H  H48  1  0.74441841  0.13736381  0.66878173  1  0  0.297459  0.404104  0  0.928149  0
+H  H49  1  0.24441323  0.66877846  0.13735840  1  0  0.297425  0.404041  0  0.928231  0
+H  H50  1  0.57742962  0.13106852  0.23421807  1  0  0.295914  0.390693  0  0.942708  0
+H  H51  1  0.07742494  0.23421362  0.13107300  1  0  0.295891  0.39071  0  0.942653  0
+H  H52  1  0.75011045  0.16541598  0.21813481  1  0  0.294827  0.391445  0  0.943735  0
+H  H53  1  0.25010497  0.21813003  0.16541906  1  0  0.294849  0.391501  0  0.943659  0
+C  C54  1  0.33737954  0.17921036  0.49559176  1  0  -0.131106  -0.308916  0  3.736139  0
+C  C55  1  0.83737752  0.49559246  0.17920896  1  0  -0.131114  -0.306472  0  3.735688  0
+C  C56  1  0.02869123  0.06803800  0.39838402  1  0  -0.130116  -0.304743  0  3.734877  0
+C  C57  1  0.52869006  0.39838132  0.06803582  1  0  -0.130124  -0.302276  0  3.734557  0
+C  C58  1  0.18250256  0.91945040  0.47406933  1  0  -0.066225  -0.100025  0  3.748273  0
+C  C59  1  0.68249996  0.47407074  0.91944740  1  0  -0.066238  -0.097967  0  3.747506  0
+C  C60  1  0.34119821  0.90245436  0.56738906  1  0  -0.172301  -0.176781  0  3.930891  0
+C  C61  1  0.84119851  0.56739074  0.90245317  1  0  -0.172301  -0.177213  0  3.930712  0
+C  C62  1  0.31826586  0.74740344  0.53503408  1  0  -0.156268  -0.111881  0  3.93824  0
+C  C63  1  0.81826831  0.53503430  0.74740338  1  0  -0.156257  -0.111969  0  3.938262  0
+C  C64  1  0.19292591  0.64734003  0.58650372  1  0  -0.159413  -0.355738  0  3.898892  0
+C  C65  1  0.69293275  0.58650085  0.64733732  1  0  -0.159355  -0.355658  0  3.898908  0
+C  C66  1  0.20166590  0.10284347  0.65824322  1  0  -0.064716  -0.101042  0  3.733917  0
+C  C67  1  0.70166192  0.65824367  0.10284246  1  0  -0.064705  -0.098777  0  3.732981  0
+C  C68  1  0.04878526  0.00986573  0.68421370  1  0  -0.164985  -0.16451  0  3.903414  0
+C  C69  1  0.54878240  0.68421397  0.00986510  1  0  -0.164961  -0.164872  0  3.9032  0
+C  C70  1  0.09178720  0.02137155  0.84490251  1  0  -0.164718  -0.108933  0  3.919966  0
+C  C71  1  0.59178130  0.84490290  0.02136912  1  0  -0.164717  -0.108933  0  3.920089  0
+C  C72  1  0.19070347  0.93463741  0.91375032  1  0  -0.162783  -0.354686  0  3.89746  0
+C  C73  1  0.69070033  0.91374766  0.93463406  1  0  -0.162819  -0.354785  0  3.897535  0
+S  S74  1  0.17307679  0.46744279  0.56013696  1  0  0.517537  1.2549  0  6.1618  0
+S  S75  1  0.67304404  0.56013332  0.46742842  1  0  0.517579  1.254914  0  6.161543  0
+S  S76  1  0.23528997  0.94546385  0.10086350  1  0  0.507578  1.201167  0  6.1402  0
+S  S77  1  0.73527222  0.10085806  0.94547302  1  0  0.507544  1.20125  0  6.140554  0
+N  N78  1  0.18758786  0.06668061  0.50770160  1  0  -0.224864  0.238884  0  3.550643  0
+N  N79  1  0.68758512  0.50770220  0.06667878  1  0  -0.224902  0.235615  0  3.551635  0
+O  O80  1  0.01973115  0.37881583  0.57861071  1  0  -0.419624  -0.708107  0  2.192866  0
+O  O81  1  0.51974003  0.57859672  0.37882150  1  0  -0.419576  -0.708026  0  2.194055  0
+O  O82  1  0.32652377  0.46425855  0.66922785  1  0  -0.351174  -0.634919  0  2.206356  0
+O  O83  1  0.82652526  0.66922831  0.46424801  1  0  -0.351276  -0.635004  0  2.205451  0
+O  O84  1  0.15546091  0.43202719  0.41251593  1  0  -0.402932  -0.68922  0  2.186704  0
+O  O85  1  0.65546888  0.41250696  0.43202580  1  0  -0.40294  -0.68924  0  2.186216  0
+O  O86  1  0.07391896  0.90659176  0.11380847  1  0  -0.350057  -0.619086  0  2.198431  0
+O  O87  1  0.57392986  0.11380901  0.90659212  1  0  -0.349943  -0.61893  0  2.199296  0
+O  O88  1  0.35390771  0.09722153  0.17109447  1  0  -0.327727  -0.612278  0  2.211837  0
+O  O89  1  0.85390614  0.17109199  0.09721993  1  0  -0.327664  -0.612234  0  2.212139  0
+O  O90  1  0.31759060  0.84805918  0.14977152  1  0  -0.343648  -0.611168  0  2.192336  0
+O  O91  1  0.81759952  0.14977088  0.84805265  1  0  -0.343787  -0.611472  0  2.191599  0
+O  O92  1  0.70033774  0.16127460  0.28829597  1  0  -0.660014  -0.852229  0  1.948754  0
+O  O93  1  0.20033444  0.28828925  0.16127908  1  0  -0.660003  -0.852252  0  1.948683  0
+O  O94  1  0.69940175  0.13972620  0.56496521  1  0  -0.634611  -0.821296  0  1.971836  0
+O  O95  1  0.19938930  0.56495274  0.13971653  1  0  -0.634513  -0.821187  0  1.971891  0

qmof_database/relaxed_structures/qmof-88b9c29.cif

@@ -0,0 +1,225 @@
+# generated using pymatgen
+data_ZnH8C10NO4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.15880119
+_cell_length_b   14.89943803
+_cell_length_c   18.21273560
+_cell_angle_alpha   114.90203131
+_cell_angle_beta   89.99959843
+_cell_angle_gamma   90.00018982
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH8C10NO4
+_chemical_formula_sum   'Zn8 H64 C80 N8 O32'
+_cell_volume   2500.39571628
+_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  0.72034917  0.89426189  0.75253379  1  1.290533  0  0.7119  0.878854  0  2.321393  0
+Zn  Zn1  1  0.95092446  0.15039454  0.95620102  1  1.288421  0  0.686575  0.853518  0  2.258925  0
+Zn  Zn2  1  0.22035718  0.10574052  0.74746612  1  1.290556  0  0.711853  0.878781  0  2.321542  0
+Zn  Zn3  1  0.45092784  0.84960571  0.54379615  1  1.288353  0  0.686555  0.853433  0  2.259047  0
+Zn  Zn4  1  0.27964488  0.10573643  0.24746318  1  1.290443  0  0.71187  0.878798  0  2.321483  0
+Zn  Zn5  1  0.04907254  0.84960601  0.04379890  1  1.288525  0  0.686578  0.853484  0  2.258869  0
+Zn  Zn6  1  0.77964770  0.89426227  0.25253621  1  1.29043  0  0.711857  0.878798  0  2.32163  0
+Zn  Zn7  1  0.54908000  0.15038893  0.45620230  1  1.288584  0  0.686584  0.853526  0  2.258929  0
+H  H8  1  0.30245879  0.74582113  0.77753818  1  0.07077  0  0.095426  0.08461  0  1.006899  0
+H  H9  1  0.16889425  0.86310347  0.75444181  1  0.091232  0  0.108928  0.108876  0  0.992634  0
+H  H10  1  0.37199423  0.01465603  0.85803591  1  0.084961  0  0.10768  0.100123  0  1.000938  0
+H  H11  1  0.39163609  0.91264409  0.92907657  1  0.052608  0  0.104494  0.106401  0  0.956456  0
+H  H12  1  0.76738079  0.69589882  0.75554002  1  0.132645  0  0.123279  0.099095  0  1.000979  0
+H  H13  1  0.92430491  0.55431512  0.68652609  1  0.058417  0  0.109463  0.113908  0  0.998662  0
+H  H14  1  0.11069427  0.72987576  0.57812569  1  0.113589  0  0.11921  0.136596  0  0.975035  0
+H  H15  1  0.95352191  0.86470755  0.65495163  1  0.109856  0  0.125219  0.092719  0  0.99798  0
+H  H16  1  0.44860234  0.29463119  0.39577031  1  0.186053  0  0.118989  0.102861  0  1.032237  0
+H  H17  1  0.34004135  0.45923384  0.45117529  1  0.05738  0  0.109046  0.119078  0  0.989482  0
+H  H18  1  0.36857374  0.46266106  0.68876821  1  0.013093  0  0.105277  0.109843  0  1.008752  0
+H  H19  1  0.48029559  0.29508728  0.62277828  1  0.195164  0  0.114821  0.096967  0  1.058412  0
+H  H20  1  0.08756488  0.47913160  0.58823491  1  0.045281  0  0.097562  0.096911  0  0.978045  0
+H  H21  1  0.11852481  0.52647571  0.51576545  1  0.071135  0  0.097929  0.097458  0  0.99588  0
+H  H22  1  0.26761046  0.59854282  0.67728267  1  0.00659  0  0.100204  0.105369  0  0.984306  0
+H  H23  1  0.30607031  0.62546466  0.59427060  1  0.074206  0  0.104055  0.118115  0  0.980229  0
+H  H24  1  0.80246280  0.25417610  0.72245525  1  0.070858  0  0.095419  0.084624  0  1.00686  0
+H  H25  1  0.66889149  0.13689372  0.74555102  1  0.091515  0  0.108914  0.108869  0  0.992671  0
+H  H26  1  0.87199495  0.98533903  0.64196090  1  0.08491  0  0.107654  0.100093  0  1.00096  0
+H  H27  1  0.89164907  0.08735097  0.57092016  1  0.052369  0  0.104528  0.10642  0  0.956464  0
+H  H28  1  0.26738587  0.30410363  0.74446521  1  0.132324  0  0.123323  0.099159  0  1.000898  0
+H  H29  1  0.42430882  0.44569034  0.81348066  1  0.057873  0  0.109443  0.113879  0  0.998641  0
+H  H30  1  0.61069486  0.27012885  0.92187924  1  0.114373  0  0.119208  0.136585  0  0.975011  0
+H  H31  1  0.45352884  0.13529495  0.84505124  1  0.109919  0  0.125219  0.092733  0  0.998032  0
+H  H32  1  0.94859527  0.70536092  0.10423112  1  0.18971  0  0.118962  0.102838  0  1.032287  0
+H  H33  1  0.84003812  0.54075674  0.04882329  1  0.057383  0  0.10904  0.119081  0  0.989574  0
+H  H34  1  0.86857113  0.53733993  0.81123338  1  0.013103  0  0.105294  0.109864  0  1.008756  0
+H  H35  1  0.98029099  0.70491376  0.87722729  1  0.187362  0  0.114807  0.096967  0  1.058496  0
+H  H36  1  0.58756584  0.52087303  0.91177506  1  0.045017  0  0.097567  0.096889  0  0.978102  0
+H  H37  1  0.61852955  0.47352300  0.98424018  1  0.070978  0  0.097943  0.097502  0  0.995924  0
+H  H38  1  0.76760212  0.40145517  0.82271665  1  0.006599  0  0.100174  0.105362  0  0.984196  0
+H  H39  1  0.80606473  0.37453184  0.90572586  1  0.074207  0  0.104069  0.118128  0  0.980222  0
+H  H40  1  0.69753920  0.25417721  0.22246319  1  0.070814  0  0.095444  0.084636  0  1.006883  0
+H  H41  1  0.83110177  0.13689191  0.24555634  1  0.091513  0  0.108913  0.108814  0  0.992631  0
+H  H42  1  0.62800474  0.98533932  0.14195785  1  0.08494  0  0.107655  0.100084  0  1.000975  0
+H  H43  1  0.60836092  0.08735942  0.07092382  1  0.05252  0  0.104459  0.106363  0  0.956477  0
+H  H44  1  0.23262507  0.30410100  0.24446076  1  0.132601  0  0.123261  0.099075  0  1.000955  0
+H  H45  1  0.07569899  0.44568616  0.31347134  1  0.058356  0  0.109436  0.113861  0  0.998721  0
+H  H46  1  0.88930077  0.27012699  0.42187004  1  0.10705  0  0.119204  0.136534  0  0.974969  0
+H  H47  1  0.04647214  0.13529373  0.34504580  1  0.110125  0  0.125216  0.092723  0  0.997991  0
+H  H48  1  0.55139959  0.70536416  0.60422400  1  0.186126  0  0.118985  0.102864  0  1.032248  0
+H  H49  1  0.65996353  0.54076151  0.54881901  1  0.057556  0  0.109027  0.119024  0  0.98946  0
+H  H50  1  0.63141834  0.53733355  0.31122585  1  0.013118  0  0.10528  0.109856  0  1.008709  0
+H  H51  1  0.51969747  0.70490808  0.37721713  1  0.195145  0  0.114804  0.096945  0  1.058444  0
+H  H52  1  0.91243409  0.52087191  0.41176438  1  0.045213  0  0.097557  0.09689  0  0.978011  0
+H  H53  1  0.88147514  0.47352408  0.48423092  1  0.071239  0  0.097906  0.097427  0  0.99602  0
+H  H54  1  0.73239245  0.40145180  0.32271304  1  0.006842  0  0.100165  0.105375  0  0.984319  0
+H  H55  1  0.69393358  0.37453663  0.40572848  1  0.074338  0  0.10408  0.118152  0  0.980214  0
+H  H56  1  0.19754602  0.74582444  0.27754138  1  0.070777  0  0.095419  0.084615  0  1.00692  0
+H  H57  1  0.33110354  0.86310904  0.25444581  1  0.091496  0  0.1089  0.108818  0  0.992648  0
+H  H58  1  0.12800206  0.01466005  0.35803907  1  0.084901  0  0.107653  0.10009  0  1.000979  0
+H  H59  1  0.10836368  0.91264442  0.42907964  1  0.052594  0  0.104492  0.106352  0  0.956396  0
+H  H60  1  0.73262196  0.69589474  0.25554000  1  0.1322  0  0.123267  0.099036  0  1.001038  0
+H  H61  1  0.57568917  0.55431543  0.18652984  1  0.058291  0  0.109427  0.113823  0  0.998705  0
+H  H62  1  0.38930805  0.72988211  0.07813412  1  0.106921  0  0.119219  0.136584  0  0.975118  0
+H  H63  1  0.54648097  0.86471083  0.15496036  1  0.110148  0  0.125288  0.092751  0  0.99802  0
+H  H64  1  0.05141551  0.29463375  0.89577394  1  0.186104  0  0.11898  0.102941  0  1.032165  0
+H  H65  1  0.15997365  0.45923718  0.95117986  1  0.057475  0  0.109017  0.119014  0  0.989492  0
+H  H66  1  0.13141013  0.46266731  0.18877267  1  0.013153  0  0.105315  0.109893  0  1.008733  0
+H  H67  1  0.01969518  0.29509127  0.12278076  1  0.195205  0  0.114834  0.096935  0  1.058427  0
+H  H68  1  0.41243313  0.47913274  0.08823378  1  0.045247  0  0.097544  0.096856  0  0.978114  0
+H  H69  1  0.38147533  0.52648129  0.01576816  1  0.0712  0  0.097924  0.097447  0  0.995911  0
+H  H70  1  0.23239095  0.59855058  0.17728780  1  0.006829  0  0.100194  0.105422  0  0.984336  0
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+C  C75  1  0.31082658  0.89342072  0.88540877  1  0.007097  0  -0.081074  -0.124305  0  3.742129  0
+C  C76  1  0.49225397  0.81041224  0.77826817  1  1.54511  0  0.200637  0.60305  0  4.171846  0
+C  C77  1  0.32475563  0.90201237  0.69453635  1  1.550625  0  0.219733  0.615441  0  4.130368  0
+C  C78  1  0.16882057  0.04593879  0.88376042  1  1.541208  0  0.216844  0.607709  0  4.123935  0
+C  C79  1  0.19224439  0.85839369  0.91718513  1  1.595232  0  0.19991  0.608426  0  4.185803  0
+C  C80  1  0.84768481  0.70028248  0.71748378  1  0.445515  0  0.062381  0.12023  0  3.927965  0
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+C  C96  1  0.99225571  0.18958507  0.72173004  1  1.544265  0  0.200674  0.603101  0  4.171783  0
+C  C97  1  0.82475095  0.09798857  0.80546046  1  1.550753  0  0.21969  0.615349  0  4.130284  0
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+C  C105  1  0.92885211  0.66591671  0.03956540  1  0.41959  0  0.048136  0.10066  0  3.924111  0
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+C  C114  1  0.71923755  0.02680730  0.14624851  1  -0.010268  0  -0.082023  -0.149498  0  3.817721  0
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+C  C116  1  0.50774205  0.18958757  0.22173096  1  1.544269  0  0.200569  0.60287  0  4.172145  0
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+C  C120  1  0.15231515  0.29971955  0.28251665  1  0.445518  0  0.062374  0.120257  0  3.928136  0
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+C  C122  1  0.97080108  0.37059068  0.37465739  1  -0.045989  0  0.017579  0.170825  0  3.95631  0
+C  C123  1  0.96294851  0.28142876  0.38300623  1  0.050408  0  -0.075537  -0.174261  0  3.909857  0
+C  C124  1  0.05022082  0.20581341  0.34034000  1  0.416724  0  0.058553  0.106136  0  3.941782  0
+C  C125  1  0.57114239  0.66591848  0.53955825  1  0.423484  0  0.04819  0.100736  0  3.923931  0
+C  C126  1  0.63180700  0.57386998  0.50791689  1  0.042531  0  -0.086269  -0.189677  0  3.950352  0
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+C  C133  1  0.22871842  0.88921044  0.26677810  1  0.000599  0  -0.079799  -0.155784  0  3.810448  0
+C  C134  1  0.21923664  0.97319433  0.35375047  1  -0.010336  0  -0.082037  -0.149564  0  3.81799  0
+C  C135  1  0.18917069  0.89342254  0.38540984  1  0.007105  0  -0.081093  -0.124147  0  3.742004  0
+C  C136  1  0.00774523  0.81040660  0.27826740  1  1.545085  0  0.200624  0.602931  0  4.172192  0
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+C  C138  1  0.33117457  0.04593990  0.38375960  1  1.541187  0  0.216859  0.60773  0  4.123765  0
+C  C139  1  0.30775723  0.85839256  0.41717979  1  1.595047  0  0.199837  0.608324  0  4.185893  0
+C  C140  1  0.65231648  0.70027986  0.21748513  1  0.445901  0  0.06242  0.120323  0  3.927976  0
+C  C141  1  0.56671589  0.62202769  0.17763353  1  0.031839  0  -0.081529  -0.189142  0  3.946278  0
+C  C142  1  0.47079842  0.62941326  0.12534414  1  -0.046131  0  0.017631  0.170878  0  3.956157  0
+C  C143  1  0.46295032  0.71857518  0.11699644  1  0.050501  0  -0.075538  -0.174319  0  3.909945  0
+C  C144  1  0.55022727  0.79418892  0.15966373  1  0.416812  0  0.058448  0.106028  0  3.942021  0
+C  C145  1  0.07114981  0.33408166  0.96044092  1  0.423333  0  0.048191  0.100677  0  3.923898  0
+C  C146  1  0.13181349  0.42613092  0.99208285  1  0.042732  0  -0.0863  -0.189702  0  3.950306  0
+C  C147  1  0.15685187  0.47439796  0.07537480  1  -0.091393  0  0.014568  0.170076  0  3.962791  0
+C  C148  1  0.11523335  0.42742111  0.12353670  1  0.039563  0  -0.088971  -0.191595  0  3.962214  0
+C  C149  1  0.05440629  0.33542466  0.08830212  1  0.417447  0  0.045544  0.089453  0  3.94409  0
+C  C150  1  0.37896384  0.54520329  0.08102666  1  -0.036471  0  -0.152002  -0.199725  0  3.953321  0
+C  C151  1  0.23513178  0.56829150  0.11093196  1  0.01985  0  -0.149879  -0.194966  0  3.907484  0
+N  N152  1  0.85560234  0.78506709  0.70827949  1  -1.242102  0  -0.326485  -0.236867  0  3.585195  0
+N  N153  1  0.46613420  0.28917921  0.50782135  1  -1.244307  0  -0.328043  -0.239059  0  3.564135  0
+N  N154  1  0.35560738  0.21493685  0.79172316  1  -1.24213  0  -0.326523  -0.23695  0  3.585311  0
+N  N155  1  0.96612621  0.71081738  0.99218166  1  -1.244184  0  -0.328043  -0.239006  0  3.564355  0
+N  N156  1  0.14439860  0.21493419  0.29171793  1  -1.24205  0  -0.326526  -0.236969  0  3.58523  0
+N  N157  1  0.53386576  0.71081615  0.49217406  1  -1.244424  0  -0.328159  -0.239161  0  3.564138  0
+N  N158  1  0.64440144  0.78506521  0.20828277  1  -1.242182  0  -0.326501  -0.23689  0  3.585388  0
+N  N159  1  0.03386882  0.28918394  0.00782457  1  -1.244454  0  -0.328152  -0.239235  0  3.564045  0
+O  O160  1  0.55459405  0.89502785  0.80442600  1  -1.158249  0  -0.341723  -0.566354  0  2.293348  0
+O  O161  1  0.54444324  0.72777879  0.74043332  1  -1.191379  0  -0.339897  -0.578012  0  2.10003  0
+O  O162  1  0.32872187  0.98662319  0.69232989  1  -1.178329  0  -0.319569  -0.549325  0  2.347266  0
+O  O163  1  0.36641525  0.82449812  0.63590971  1  -1.169306  0  -0.304787  -0.528662  0  2.31409  0
+O  O164  1  0.09463036  0.04998577  0.94103487  1  -1.137798  0  -0.287782  -0.473779  0  2.247555  0
+O  O165  1  0.15091822  0.10471769  0.84955570  1  -1.187014  0  -0.328924  -0.589672  0  2.410882  0
+O  O166  1  0.20371086  0.87349103  0.99242370  1  -1.167394  0  -0.350046  -0.578095  0  2.306089  0
+O  O167  1  0.09751785  0.81690651  0.87162426  1  -1.199139  0  -0.336892  -0.569051  0  2.11552  0
+O  O168  1  0.05459779  0.10497009  0.69557688  1  -1.157506  0  -0.341709  -0.566338  0  2.293328  0
+O  O169  1  0.04444502  0.27221912  0.75956575  1  -1.191275  0  -0.339972  -0.578085  0  2.100015  0
+O  O170  1  0.82871182  0.01337851  0.80766881  1  -1.178179  0  -0.319642  -0.549339  0  2.347107  0
+O  O171  1  0.86641513  0.17550135  0.86408479  1  -1.169454  0  -0.304739  -0.528566  0  2.314145  0
+O  O172  1  0.59464278  0.95001064  0.55895635  1  -1.137933  0  -0.287829  -0.473739  0  2.247554  0
+O  O173  1  0.65090363  0.89529210  0.65044810  1  -1.186982  0  -0.328823  -0.589654  0  2.410885  0
+O  O174  1  0.70372089  0.12649804  0.50756842  1  -1.167718  0  -0.350025  -0.578145  0  2.306305  0
+O  O175  1  0.59752565  0.18308621  0.62836787  1  -1.199206  0  -0.337023  -0.569149  0  2.115279  0
+O  O176  1  0.44540197  0.10497197  0.19557368  1  -1.157437  0  -0.341653  -0.566278  0  2.293396  0
+O  O177  1  0.45555278  0.27222175  0.25956441  1  -1.191379  0  -0.339898  -0.577917  0  2.10016  0
+O  O178  1  0.67127612  0.01337515  0.30766983  1  -1.17836  0  -0.319593  -0.549306  0  2.347267  0
+O  O179  1  0.63357880  0.17550020  0.36408726  1  -1.169426  0  -0.304798  -0.52862  0  2.314186  0
+O  O180  1  0.90535778  0.95001180  0.05895855  1  -1.138046  0  -0.28784  -0.473797  0  2.247692  0
+O  O181  1  0.84909945  0.89529990  0.15045444  1  -1.187001  0  -0.328864  -0.589717  0  2.410952  0
+O  O182  1  0.79628516  0.12651322  0.00757694  1  -1.167461  0  -0.350067  -0.578123  0  2.306168  0
+O  O183  1  0.90248211  0.18309035  0.12837495  1  -1.199056  0  -0.336913  -0.569073  0  2.115538  0
+O  O184  1  0.94540020  0.89501939  0.30442531  1  -1.158093  0  -0.34173  -0.56637  0  2.293524  0
+O  O185  1  0.95556281  0.72777032  0.24042874  1  -1.191499  0  -0.339872  -0.577866  0  2.100281  0
+O  O186  1  0.17127829  0.98662351  0.19232832  1  -1.177923  0  -0.319577  -0.549277  0  2.347053  0
+O  O187  1  0.13358581  0.82449845  0.13591269  1  -1.168932  0  -0.304752  -0.528526  0  2.314182  0
+O  O188  1  0.40536604  0.04998544  0.44103711  1  -1.137767  0  -0.287835  -0.473817  0  2.247322  0
+O  O189  1  0.34908353  0.10471290  0.34955334  1  -1.186972  0  -0.328891  -0.589667  0  2.410924  0
+O  O190  1  0.29629285  0.87348547  0.49241909  1  -1.16747  0  -0.350018  -0.578038  0  2.306045  0
+O  O191  1  0.40248021  0.81690910  0.37161763  1  -1.198872  0  -0.336835  -0.569002  0  2.115606  0

qmof_database/relaxed_structures/qmof-8d604e0.cif

@@ -0,0 +1,273 @@
+# generated using pymatgen
+data_ZnH22C29(NO)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   13.84832196
+_cell_length_b   14.14247576
+_cell_length_c   15.90385270
+_cell_angle_alpha   106.46483864
+_cell_angle_beta   115.80543225
+_cell_angle_gamma   89.98975629
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH22C29(NO)4
+_chemical_formula_sum   'Zn4 H88 C116 N16 O16'
+_cell_volume   2661.64224882
+_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
+Zn  Zn0  1  0.73300134  0.27682740  0.38472694  1  1.260502  0  0.697382  0.789439  0  2.420428  0
+Zn  Zn1  1  0.34835726  0.22314818  0.61522264  1  1.262656  0  0.698146  0.789626  0  2.42187  0
+Zn  Zn2  1  0.26699721  0.72317543  0.61527239  1  1.260501  0  0.697383  0.789439  0  2.420407  0
+Zn  Zn3  1  0.65164362  0.77685615  0.38477685  1  1.262641  0  0.698091  0.789534  0  2.421949  0
+H  H4  1  0.88412057  0.48722638  0.44566186  1  0.107374  0  0.120709  0.114506  0  1.021372  0
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+C  C143  1  0.11254494  0.17122920  0.13834240  1  -0.001541  0  -0.081389  -0.088705  0  3.97242  0
+C  C144  1  0.00449006  0.68845479  0.21927845  1  -0.080477  0  -0.092312  -0.176104  0  3.964064  0
+C  C145  1  0.78549685  0.81196188  0.78088254  1  -0.014913  0  -0.092511  -0.177939  0  3.967718  0
+C  C146  1  0.99551046  0.31154360  0.78072296  1  -0.080048  0  -0.092262  -0.176065  0  3.964102  0
+C  C147  1  0.21450676  0.18803875  0.21911990  1  -0.014562  0  -0.092566  -0.178126  0  3.967628  0
+C  C148  1  0.89984868  0.65935473  0.20381769  1  0.298642  0  0.092118  0.163616  0  4.021129  0
+C  C149  1  0.69624713  0.84093621  0.79632143  1  0.290272  0  0.092709  0.164892  0  4.019692  0
+C  C150  1  0.10015186  0.34064141  0.79618180  1  0.298538  0  0.092141  0.163647  0  4.021112  0
+C  C151  1  0.30375501  0.15906218  0.20368000  1  0.290474  0  0.092693  0.164951  0  4.019725  0
+C  C152  1  0.81518501  0.61362583  0.10921908  1  -0.032314  0  -0.089396  -0.215131  0  3.972655  0
+C  C153  1  0.70622104  0.88659104  0.89096406  1  -0.053495  0  -0.089007  -0.213929  0  3.972096  0
+C  C154  1  0.18481308  0.38637403  0.89077934  1  -0.032326  0  -0.089427  -0.215138  0  3.972679  0
+C  C155  1  0.29378004  0.11340957  0.10903586  1  -0.053499  0  -0.088999  -0.213947  0  3.971949  0
+C  C156  1  0.67198622  0.62626967  0.88992764  1  -0.066448  0  -0.239069  -0.409885  0  3.869319  0
+C  C157  1  0.78206439  0.87388689  0.11012909  1  -0.036331  0  -0.239611  -0.410231  0  3.870653  0
+C  C158  1  0.32801214  0.37372870  0.11007002  1  -0.067025  0  -0.239101  -0.409979  0  3.869361  0
+C  C159  1  0.21793699  0.12611299  0.88987341  1  -0.036506  0  -0.239659  -0.410318  0  3.870805  0
+C  C160  1  0.70120497  0.45131827  0.89260099  1  -0.042337  0  -0.237651  -0.410252  0  3.886102  0
+C  C161  1  0.80873921  0.04879509  0.10753226  1  -0.06413  0  -0.237313  -0.408713  0  3.884061  0
+C  C162  1  0.29879641  0.54868011  0.10739887  1  -0.042232  0  -0.237641  -0.410323  0  3.886136  0
+C  C163  1  0.19126280  0.95120329  0.89246823  1  -0.063683  0  -0.237342  -0.408744  0  3.884129  0
+C  C164  1  0.93694491  0.67155199  0.37744297  1  0.264865  0  0.008292  -0.080762  0  3.880536  0
+C  C165  1  0.55965561  0.82840727  0.62260469  1  0.253292  0  0.007893  -0.081859  0  3.881391  0
+C  C166  1  0.06305423  0.32844565  0.62255696  1  0.265108  0  0.008261  -0.080769  0  3.88052  0
+C  C167  1  0.44034739  0.17159261  0.37739783  1  0.252762  0  0.00794  -0.081918  0  3.881362  0
+C  C168  1  0.87819887  0.70097867  0.42869852  1  0.45386  0  0.005198  -0.024883  0  3.969177  0
+C  C169  1  0.44962755  0.79915295  0.57146083  1  0.462593  0  0.005218  -0.023549  0  3.967595  0
+C  C170  1  0.12179987  0.29902045  0.57130124  1  0.453865  0  0.00522  -0.02486  0  3.969048  0
+C  C171  1  0.55037493  0.20084767  0.42854128  1  0.462487  0  0.005237  -0.023399  0  3.967552  0
+C  C172  1  0.78341968  0.71578617  0.28324055  1  0.965597  0  0.144939  0.096716  0  3.898652  0
+C  C173  1  0.50035277  0.78466630  0.71704158  1  0.987567  0  0.144843  0.098254  0  3.898405  0
+C  C174  1  0.21658238  0.28421667  0.71676068  1  0.965536  0  0.144978  0.096739  0  3.898563  0
+C  C175  1  0.49964935  0.21533282  0.28295914  1  0.987995  0  0.144838  0.098274  0  3.898339  0
+C  C176  1  0.85550682  0.15029567  0.47811779  1  1.571184  0  0.193966  0.561987  0  4.237841  0
+C  C177  1  0.37720961  0.34982578  0.52177191  1  1.569121  0  0.193734  0.561043  0  4.241165  0
+C  C178  1  0.14449289  0.84970569  0.52188328  1  1.571147  0  0.193995  0.562057  0  4.237787  0
+C  C179  1  0.62278694  0.65017255  0.47822075  1  1.569298  0  0.193665  0.561105  0  4.240871  0
+C  C180  1  0.92933118  0.07198049  0.48949053  1  -0.036225  0  -0.017161  -0.016446  0  3.96013  0
+C  C181  1  0.43976796  0.42808483  0.51047633  1  0.008777  0  -0.016119  -0.015242  0  3.959541  0
+C  C182  1  0.07066741  0.92801936  0.51050758  1  -0.035975  0  -0.017088  -0.016329  0  3.960098  0
+C  C183  1  0.56023113  0.57191128  0.48951691  1  0.008533  0  -0.016129  -0.015365  0  3.959713  0
+C  C184  1  0.99974753  0.06751938  0.58310093  1  -0.011913  0  -0.09387  -0.108623  0  4.003969  0
+C  C185  1  0.41662667  0.43255720  0.41687819  1  -0.048693  0  -0.093595  -0.108208  0  4.002505  0
+C  C186  1  0.00025053  0.93248122  0.41689678  1  -0.011947  0  -0.093931  -0.108802  0  4.00412  0
+C  C187  1  0.58337202  0.56744040  0.58311488  1  -0.048688  0  -0.093614  -0.108105  0  4.002421  0
+C  C188  1  0.93018441  0.00368600  0.40660039  1  -0.052506  0  -0.092062  -0.109731  0  3.989521  0
+C  C189  1  0.52353204  0.49630841  0.59337937  1  -0.047916  0  -0.092479  -0.110616  0  3.990687  0
+C  C190  1  0.06981354  0.99631385  0.59339710  1  -0.052541  0  -0.092109  -0.109835  0  3.989465  0
+C  C191  1  0.47646525  0.50369068  0.40661415  1  -0.047853  0  -0.092496  -0.11051  0  3.990772  0
+C  C192  1  0.73994835  0.30108312  0.21398247  1  1.556584  0  0.199955  0.578132  0  4.225132  0
+C  C193  1  0.52602503  0.19905451  0.78598902  1  1.570061  0  0.20053  0.580163  0  4.2221  0
+C  C194  1  0.26005146  0.69891972  0.78601811  1  1.556388  0  0.19996  0.577994  0  4.225277  0
+C  C195  1  0.47397466  0.80094759  0.21401134  1  1.57007  0  0.200491  0.58014  0  4.222196  0
+C  C196  1  0.68288819  0.27617074  0.10347194  1  0.014692  0  -0.017039  -0.021253  0  3.953261  0
+C  C197  1  0.57941738  0.22401620  0.89647281  1  0.022052  0  -0.017365  -0.022701  0  3.955355  0
+C  C198  1  0.31711204  0.72382837  0.89652690  1  0.014666  0  -0.017046  -0.021299  0  3.953417  0
+C  C199  1  0.42058238  0.77598217  0.10352704  1  0.022056  0  -0.017349  -0.022663  0  3.955357  0
+C  C200  1  0.56950243  0.26244545  0.05103267  1  -0.103012  0  -0.093551  -0.109748  0  4.005714  0
+C  C201  1  0.51845068  0.23767509  0.94890852  1  -0.036483  0  -0.093174  -0.108793  0  4.005668  0
+C  C202  1  0.43049929  0.73755516  0.94896788  1  -0.103243  0  -0.093541  -0.10969  0  4.005689  0
+C  C203  1  0.48154852  0.76232701  0.05109214  1  -0.036451  0  -0.093196  -0.108894  0  4.005723  0
+C  C204  1  0.74348641  0.26326955  0.05102986  1  0.006667  0  -0.090521  -0.109345  0  4.002137  0
+C  C205  1  0.69243830  0.23691318  0.94890720  1  -0.075186  0  -0.090448  -0.109091  0  4.002497  0
+C  C206  1  0.25651540  0.73673255  0.94897020  1  0.006683  0  -0.090476  -0.109286  0  4.002229  0
+C  C207  1  0.30756033  0.76308519  0.05109233  1  -0.075221  0  -0.09047  -0.109133  0  4.002562  0
+N  N208  1  0.80096208  0.40471994  0.49554568  1  -1.251357  0  -0.357849  -0.286524  0  3.617591  0
+N  N209  1  0.30556150  0.09526266  0.50454350  1  -1.252233  0  -0.358098  -0.285307  0  3.617111  0
+N  N210  1  0.19903774  0.59528217  0.50445561  1  -1.251182  0  -0.357828  -0.28644  0  3.617562  0
+N  N211  1  0.69443912  0.90473872  0.49546007  1  -1.252044  0  -0.358135  -0.285316  0  3.616791  0
+N  N212  1  0.87068505  0.50269703  0.64939975  1  -1.269458  0  -0.220588  0.014901  0  3.788386  0
+N  N213  1  0.22131865  0.99735385  0.35071509  1  -1.267729  0  -0.219996  0.015398  0  3.789974  0
+N  N214  1  0.12931428  0.49730507  0.35060186  1  -1.269445  0  -0.220553  0.015033  0  3.788389  0
+N  N215  1  0.77868266  0.00264975  0.64928792  1  -1.267835  0  -0.219942  0.015521  0  3.789931  0
+N  N216  1  0.87545908  0.68069804  0.28493085  1  -1.247423  0  -0.22348  0.011653  0  3.800278  0
+N  N217  1  0.59071550  0.81951281  0.71522382  1  -1.246002  0  -0.223719  0.010497  0  3.801911  0
+N  N218  1  0.12454155  0.31929959  0.71506815  1  -1.247662  0  -0.223482  0.011636  0  3.800352  0
+N  N219  1  0.40928676  0.18048632  0.28477784  1  -1.246549  0  -0.223707  0.010474  0  3.801911  0
+N  N220  1  0.78296581  0.72857515  0.36907936  1  -1.237205  0  -0.352679  -0.275849  0  3.58575  0
+N  N221  1  0.41403289  0.77181547  0.63120365  1  -1.248343  0  -0.35147  -0.276454  0  3.586126  0
+N  N222  1  0.21703661  0.27142769  0.63092062  1  -1.237161  0  -0.352754  -0.275972  0  3.585651  0
+N  N223  1  0.58596923  0.22818366  0.36879707  1  -1.24841  0  -0.351474  -0.276492  0  3.58609  0
+O  O224  1  0.83013749  0.19202360  0.54500991  1  -1.188654  0  -0.335463  -0.581365  0  2.151787  0
+O  O225  1  0.28500105  0.30809845  0.45481419  1  -1.193898  0  -0.335507  -0.581198  0  2.153146  0
+O  O226  1  0.16986213  0.80797628  0.45499164  1  -1.188819  0  -0.3355  -0.581395  0  2.151732  0
+O  O227  1  0.71499356  0.69190286  0.54517780  1  -1.193769  0  -0.335443  -0.58118  0  2.153069  0
+O  O228  1  0.82384384  0.17017333  0.39595657  1  -1.16749  0  -0.341251  -0.556718  0  2.303434  0
+O  O229  1  0.42760488  0.32999389  0.60397206  1  -1.171581  0  -0.341523  -0.556564  0  2.303829  0
+O  O230  1  0.17615237  0.82982728  0.60404330  1  -1.167539  0  -0.341245  -0.556772  0  2.303465  0
+O  O231  1  0.57238978  0.67000443  0.39601871  1  -1.171787  0  -0.341503  -0.5566  0  2.303621  0
+O  O232  1  0.83975237  0.32982546  0.26098850  1  -1.179497  0  -0.335027  -0.567245  0  2.108204  0
+O  O233  1  0.57884375  0.17027463  0.73898526  1  -1.193613  0  -0.335373  -0.568044  0  2.106466  0
+O  O234  1  0.16024644  0.67017738  0.73901270  1  -1.17935  0  -0.33503  -0.567203  0  2.108227  0
+O  O235  1  0.42115337  0.82972449  0.26101448  1  -1.193677  0  -0.335343  -0.568002  0  2.106496  0
+O  O236  1  0.67655171  0.28831005  0.25179166  1  -1.185949  0  -0.34322  -0.571281  0  2.348601  0
+O  O237  1  0.42481134  0.21174662  0.74815988  1  -1.189853  0  -0.343595  -0.572439  0  2.34916  0
+O  O238  1  0.32344790  0.71169651  0.74820850  1  -1.185886  0  -0.343244  -0.571186  0  2.348633  0
+O  O239  1  0.57518962  0.78826143  0.25184106  1  -1.189798  0  -0.343594  -0.572457  0  2.349249  0

qmof_database/relaxed_structures/qmof-91dccb1.cif

@@ -0,0 +1,101 @@
+# generated using pymatgen
+data_Ag2H8C9N3O5
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.45581667
+_cell_length_b   8.58453708
+_cell_length_c   10.75740616
+_cell_angle_alpha   105.18300996
+_cell_angle_beta   100.94554337
+_cell_angle_gamma   99.70832032
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Ag2H8C9N3O5
+_chemical_formula_sum   'Ag4 H16 C18 N6 O10'
+_cell_volume   634.84281223
+_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
+Ag  Ag0  1  0.89326241  0.93351004  0.27393475  1  0  0.576474  0  1.36428  0  0  0.448383  0  1.805165  0  0  0.485057  0  1.746556  0  0  0.442863  0.423026  0  1.845856  0
+Ag  Ag1  1  0.10670948  0.06649114  0.72606673  1  0  0.576483  0  1.364342  0  0  0.448352  0  1.80525  0  0  0.485026  0  1.746649  0  0  0.44285  0.422997  0  1.845942  0
+Ag  Ag2  1  0.31945719  0.81810085  0.62724400  1  0  0.583039  0  1.337861  0  0  0.452301  0  1.767928  0  0  0.48264  0  1.71779  0  0  0.447056  0.431511  0  1.802595  0
+Ag  Ag3  1  0.68054476  0.18192040  0.37275862  1  0  0.583107  0  1.337962  0  0  0.452375  0  1.768054  0  0  0.482717  0  1.717914  0  0  0.447084  0.431586  0  1.802725  0
+H  H4  1  0.39248911  0.60158358  0.82313464  1  0  0.109383  0  0.963298  0  0  0.115787  0  1.028406  0  0  0.1191  0  1.026804  0  0  0.11694  0.113373  0  1.029738  0
+H  H5  1  0.60751644  0.39841157  0.17686510  1  0  0.10929  0  0.963409  0  0  0.115709  0  1.028489  0  0  0.119019  0  1.026889  0  0  0.116927  0.113293  0  1.029831  0
+H  H6  1  0.64803930  0.06998312  0.81835187  1  0  0.114875  0  0.959868  0  0  0.121859  0  1.024594  0  0  0.125887  0  1.020845  0  0  0.120612  0.118664  0  1.027817  0
+H  H7  1  0.35196491  0.93000717  0.18164786  1  0  0.114968  0  0.959687  0  0  0.121904  0  1.024464  0  0  0.125906  0  1.020748  0  0  0.120603  0.118708  0  1.027685  0
+H  H8  1  0.73151487  0.50067043  0.69841213  1  0  0.114302  0  0.929506  0  0  0.12581  0  0.983746  0  0  0.129884  0  0.981544  0  0  0.107447  0.122928  0  0.985404  0
+H  H9  1  0.26848615  0.49932339  0.30158500  1  0  0.114283  0  0.92937  0  0  0.125812  0  0.983599  0  0  0.129885  0  0.981398  0  0  0.107472  0.122931  0  0.985261  0
+H  H10  1  0.60190230  0.65885571  0.05478120  1  0  0.092885  0  0.942705  0  0  0.102288  0  1.002671  0  0  0.105107  0  1.000404  0  0  0.118023  0.100263  0  1.004368  0
+H  H11  1  0.39811655  0.34113803  0.94522078  1  0  0.092967  0  0.942768  0  0  0.102352  0  1.00273  0  0  0.10517  0  1.000471  0  0  0.118119  0.100328  0  1.004426  0
+H  H12  1  0.93082099  0.19639371  0.16222232  1  0  0.335863  0  0.94048  0  0  0.314369  0  1.01497  0  0  0.322845  0  1.007335  0  0  0.290317  0.308313  0  1.02036  0
+H  H13  1  0.06917677  0.80361406  0.83776551  1  0  0.335852  0  0.940514  0  0  0.314364  0  1.015005  0  0  0.32284  0  1.007369  0  0  0.290322  0.308307  0  1.020395  0
+H  H14  1  0.88389369  0.24245739  0.01319342  1  0  0.323002  0  0.867793  0  0  0.32317  0  0.903006  0  0  0.328097  0  0.900951  0  0  0.322013  0.319658  0  0.904537  0
+H  H15  1  0.11610125  0.75753976  0.98679796  1  0  0.322967  0  0.867834  0  0  0.323193  0  0.902971  0  0  0.32812  0  0.900916  0  0  0.322023  0.319676  0  0.904506  0
+H  H16  1  0.22727661  0.96692887  0.44445882  1  0  0.409926  0  0.900944  0  0  0.379629  0  0.965794  0  0  0.390254  0  0.950188  0  0  0.283203  0.372063  0  0.976921  0
+H  H17  1  0.77271559  0.03307811  0.55553197  1  0  0.40994  0  0.900924  0  0  0.379627  0  0.965767  0  0  0.390262  0  0.950157  0  0  0.283193  0.372045  0  0.9769  0
+H  H18  1  0.34289047  0.83398691  0.38731330  1  0  0.403979  0  0.918516  0  0  0.372544  0  0.983891  0  0  0.384005  0  0.967688  0  0  0.27251  0.364428  0  0.995317  0
+H  H19  1  0.65711318  0.16601655  0.61268290  1  0  0.403765  0  0.91879  0  0  0.372373  0  0.984094  0  0  0.383836  0  0.967889  0  0  0.272484  0.364277  0  0.9955  0
+C  C20  1  0.49806410  0.71696604  0.87353955  1  0  -0.00077  0  3.712759  0  0  -0.03556  0  3.975445  0  0  -0.037797  0  3.997585  0  0  0.013833  -0.034515  0  3.961175  0
+C  C21  1  0.50194988  0.28303500  0.12646025  1  0  -0.000341  0  3.7124  0  0  -0.035112  0  3.975015  0  0  -0.03734  0  3.997157  0  0  0.013979  -0.034068  0  3.960747  0
+C  C22  1  0.39868628  0.29362001  0.66382167  1  0  0.649033  0  3.937522  0  0  0.595588  0  4.236968  0  0  0.629766  0  4.229997  0  0  0.196319  0.572236  0  4.240842  0
+C  C23  1  0.60132852  0.70640053  0.33616367  1  0  0.648972  0  3.936798  0  0  0.595591  0  4.236262  0  0  0.62979  0  4.229273  0  0  0.196435  0.57223  0  4.240142  0
+C  C24  1  0.64213892  0.97588500  0.86976176  1  0  -0.035769  0  3.618326  0  0  -0.067888  0  3.870329  0  0  -0.067791  0  3.88537  0  0  0.042651  -0.068301  0  3.860979  0
+C  C25  1  0.35786160  0.02411295  0.13022666  1  0  -0.035861  0  3.617996  0  0  -0.067859  0  3.869991  0  0  -0.067746  0  3.885061  0  0  0.042643  -0.068263  0  3.860627  0
+C  C26  1  0.62896110  0.49885893  0.61081200  1  0  -0.09997  0  3.736791  0  0  -0.131555  0  3.992663  0  0  -0.132284  0  4.010776  0  0  -0.086489  -0.130837  0  3.9804  0
+C  C27  1  0.37101703  0.50110405  0.38920267  1  0  -0.100133  0  3.73676  0  0  -0.131667  0  3.992619  0  0  -0.132374  0  4.010715  0  0  -0.086603  -0.130967  0  3.980388  0
+C  C28  1  0.75863089  0.00809987  0.99880529  1  0  0.436145  0  3.849328  0  0  0.408573  0  4.115727  0  0  0.425525  0  4.131165  0  0  0.22891  0.397073  0  4.105099  0
+C  C29  1  0.24138086  0.99190897  0.00118527  1  0  0.436188  0  3.849015  0  0  0.408501  0  4.115594  0  0  0.425446  0  4.131039  0  0  0.228853  0.397018  0  4.104951  0
+C  C30  1  0.31967738  0.39409614  0.46127741  1  0  -0.058176  0  3.723178  0  0  -0.046788  0  3.966836  0  0  -0.050966  0  3.985076  0  0  -0.011096  -0.044347  0  3.954844  0
+C  C31  1  0.68032887  0.60587975  0.53873980  1  0  -0.058445  0  3.722406  0  0  -0.047029  0  3.96607  0  0  -0.051186  0  3.984306  0  0  -0.011174  -0.044584  0  3.954065  0
+C  C32  1  0.61252740  0.74808195  0.99895046  1  0  0.093935  0  3.730191  0  0  0.066118  0  3.981127  0  0  0.071989  0  3.999654  0  0  0.041772  0.061458  0  3.969934  0
+C  C33  1  0.38747875  0.25191198  0.00103610  1  0  0.093882  0  3.730102  0  0  0.066063  0  3.981087  0  0  0.071944  0  3.999584  0  0  0.041813  0.06141  0  3.969903  0
+C  C34  1  0.13396561  0.27144708  0.40457924  1  0  0.661446  0  3.882392  0  0  0.607526  0  4.167963  0  0  0.642004  0  4.162989  0  0  0.20659  0.584023  0  4.170623  0
+C  C35  1  0.86606395  0.72857434  0.59543405  1  0  0.661515  0  3.88171  0  0  0.607691  0  4.167129  0  0  0.642165  0  4.162159  0  0  0.206594  0.584186  0  4.169785  0
+C  C36  1  0.45003589  0.39429621  0.57485254  1  0  -0.071028  0  3.744757  0  0  -0.057289  0  3.987101  0  0  -0.060259  0  4.004649  0  0  -0.014321  -0.055415  0  3.975402  0
+C  C37  1  0.54995212  0.60568332  0.42515848  1  0  -0.070668  0  3.7434  0  0  -0.057019  0  3.985806  0  0  -0.060014  0  4.003361  0  0  -0.014289  -0.055144  0  3.974103  0
+N  N38  1  0.88530897  0.15383535  0.05948633  1  0  -0.662632  0  3.122667  0  0  -0.631046  0  3.352346  0  0  -0.654025  0  3.353666  0  0  -0.570608  -0.615013  0  3.351125  0
+N  N39  1  0.11469302  0.84616698  0.94051043  1  0  -0.662655  0  3.122503  0  0  -0.631081  0  3.352194  0  0  -0.654064  0  3.353526  0  0  -0.570598  -0.61504  0  3.350965  0
+N  N40  1  0.51413168  0.83421935  0.81010987  1  0  -0.22813  0  3.393143  0  0  -0.144641  0  3.673806  0  0  -0.157583  0  3.692334  0  0  -0.331011  -0.135709  0  3.661305  0
+N  N41  1  0.48588235  0.16579228  0.18988513  1  0  -0.228521  0  3.393673  0  0  -0.145045  0  3.674358  0  0  -0.158005  0  3.692895  0  0  -0.331119  -0.136112  0  3.66186  0
+N  N42  1  0.74132617  0.89126568  0.06197220  1  0  -0.388656  0  3.265901  0  0  -0.316267  0  3.553052  0  0  -0.336258  0  3.5656  0  0  -0.33969  -0.30249  0  3.544443  0
+N  N43  1  0.25869924  0.10875149  0.93803340  1  0  -0.388665  0  3.26633  0  0  -0.31627  0  3.553576  0  0  -0.336256  0  3.566129  0  0  -0.339819  -0.302526  0  3.544995  0
+O  O44  1  0.12524893  0.12827168  0.42233684  1  0  -0.639206  0  2.143302  0  0  -0.555199  0  2.40505  0  0  -0.588748  0  2.39414  0  0  -0.3209  -0.531941  0  2.412106  0
+O  O45  1  0.87470526  0.87175860  0.57766917  1  0  -0.639384  0  2.142877  0  0  -0.555364  0  2.40453  0  0  -0.588922  0  2.393633  0  0  -0.32097  -0.5321  0  2.411571  0
+O  O46  1  0.00105973  0.31031625  0.33583363  1  0  -0.630331  0  1.988524  0  0  -0.563372  0  2.220732  0  0  -0.589454  0  2.208337  0  0  -0.321154  -0.545006  0  2.228552  0
+O  O47  1  0.99894279  0.68967707  0.66417198  1  0  -0.630096  0  1.98868  0  0  -0.56318  0  2.22083  0  0  -0.589256  0  2.208435  0  0  -0.320975  -0.544825  0  2.228657  0
+O  O48  1  0.23495352  0.85003552  0.43158401  1  0  -0.812509  0  1.972129  0  0  -0.730967  0  2.183896  0  0  -0.758252  0  2.149071  0  0  -0.594369  -0.711539  0  2.207992  0
+O  O49  1  0.76504150  0.14997582  0.56841527  1  0  -0.812366  0  1.972389  0  0  -0.730823  0  2.184205  0  0  -0.758122  0  2.149333  0  0  -0.59434  -0.711388  0  2.208321  0
+O  O50  1  0.26366527  0.32293891  0.71537544  1  0  -0.608238  0  1.976519  0  0  -0.54588  0  2.221302  0  0  -0.574093  0  2.209136  0  0  -0.33312  -0.525976  0  2.228964  0
+O  O51  1  0.73636788  0.67703317  0.28462190  1  0  -0.608166  0  1.976386  0  0  -0.545872  0  2.221186  0  0  -0.574089  0  2.209009  0  0  -0.333141  -0.525972  0  2.228857  0
+O  O52  1  0.49662684  0.19050889  0.68528126  1  0  -0.668839  0  2.027865  0  0  -0.607504  0  2.264136  0  0  -0.634669  0  2.25151  0  0  -0.328343  -0.587934  0  2.272203  0
+O  O53  1  0.50331481  0.80949024  0.31472851  1  0  -0.668911  0  2.027884  0  0  -0.607575  0  2.264195  0  0  -0.634735  0  2.25155  0  0  -0.328326  -0.587998  0  2.272269  0

qmof_database/relaxed_structures/qmof-9702053.cif

@@ -0,0 +1,127 @@
+# generated using pymatgen
+data_TmH15C15NO8
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   8.58940110
+_cell_length_b   10.10834803
+_cell_length_c   10.92750195
+_cell_angle_alpha   64.86541377
+_cell_angle_beta   70.47132703
+_cell_angle_gamma   78.60690516
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   TmH15C15NO8
+_chemical_formula_sum   'Tm2 H30 C30 N2 O16'
+_cell_volume   807.81045926
+_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
+Tm  Tm0  1  0.85973329  0.55775111  0.34827216  1  0  2.153547  0  1.75001  0  0  2.086751  0  2.081964  0  0  2.147639  0  2.033327  0  0  1.528833  2.048719  0  2.113471  0
+Tm  Tm1  1  0.14026439  0.44224704  0.65172771  1  0  2.153486  0  1.750211  0  0  2.086765  0  2.082074  0  0  2.147703  0  2.033344  0  0  1.528827  2.048729  0  2.113587  0
+H  H2  1  0.34850222  0.87939622  0.25418356  1  0  0.105718  0  0.938872  0  0  0.115019  0  0.999184  0  0  0.11882  0  0.996849  0  0  0.107862  0.112314  0  1.000862  0
+H  H3  1  0.65150306  0.12061286  0.74581842  1  0  0.105729  0  0.938838  0  0  0.115041  0  0.999127  0  0  0.118846  0  0.99678  0  0  0.107882  0.112334  0  1.000811  0
+H  H4  1  0.79199555  0.91773256  0.91297897  1  0  0.100519  0  0.964212  0  0  0.110325  0  1.02486  0  0  0.114003  0  1.022143  0  0  0.104834  0.107581  0  1.027052  0
+H  H5  1  0.20800498  0.08227431  0.08702414  1  0  0.100496  0  0.964234  0  0  0.110312  0  1.024868  0  0  0.113991  0  1.022151  0  0  0.104824  0.10758  0  1.027045  0
+H  H6  1  0.44510551  0.66357655  0.12849213  1  0  0.091683  0  0.990204  0  0  0.100184  0  1.05617  0  0  0.102817  0  1.055263  0  0  0.104  0.098455  0  1.056573  0
+H  H7  1  0.55489743  0.33641724  0.87150992  1  0  0.091655  0  0.990195  0  0  0.10017  0  1.05614  0  0  0.102789  0  1.055272  0  0  0.103974  0.098435  0  1.056546  0
+H  H8  1  0.26644750  0.37692030  0.01402294  1  0  0.112969  0  0.947705  0  0  0.120775  0  1.010925  0  0  0.124491  0  1.008676  0  0  0.109682  0.118283  0  1.012521  0
+H  H9  1  0.73355562  0.62307130  0.98597990  1  0  0.112984  0  0.947771  0  0  0.12077  0  1.011013  0  0  0.124486  0  1.008764  0  0  0.109687  0.118277  0  1.01261  0
+H  H10  1  0.07874293  0.23360544  0.29336025  1  0  0.106118  0  0.974458  0  0  0.113027  0  1.041138  0  0  0.116676  0  1.038909  0  0  0.107398  0.110225  0  1.04316  0
+H  H11  1  0.92124500  0.76640463  0.70664390  1  0  0.106125  0  0.97451  0  0  0.113015  0  1.041221  0  0  0.11669  0  1.038962  0  0  0.107374  0.110219  0  1.043222  0
+H  H12  1  0.99068209  0.97868641  0.73701947  1  0  0.09575  0  0.961206  0  0  0.108259  0  1.019783  0  0  0.111331  0  1.018142  0  0  0.107993  0.106257  0  1.020706  0
+H  H13  1  0.00930716  0.02132143  0.26299070  1  0  0.09573  0  0.961288  0  0  0.108257  0  1.019858  0  0  0.111335  0  1.018189  0  0  0.108016  0.106256  0  1.02078  0
+H  H14  1  0.87527051  0.34560770  0.16199116  1  0  0.059857  0  0.923126  0  0  0.068437  0  0.990561  0  0  0.070848  0  0.984929  0  0  0.133358  0.066709  0  0.994318  0
+H  H15  1  0.12473438  0.65439613  0.83798914  1  0  0.05993  0  0.923198  0  0  0.068523  0  0.990586  0  0  0.070934  0  0.98495  0  0  0.133426  0.066796  0  0.994343  0
+H  H16  1  0.51204553  0.21944127  0.46421028  1  0  0.129578  0  0.928125  0  0  0.14655  0  0.991116  0  0  0.149086  0  0.988319  0  0  0.116381  0.144848  0  0.992803  0
+H  H17  1  0.48795882  0.78055033  0.53579226  1  0  0.129545  0  0.928268  0  0  0.146562  0  0.991219  0  0  0.1491  0  0.98842  0  0  0.116397  0.144861  0  0.992902  0
+H  H18  1  0.47913919  0.08836910  0.40511791  1  0  0.096515  0  0.944318  0  0  0.119522  0  1.003616  0  0  0.119725  0  1.004134  0  0  0.10758  0.119356  0  1.003207  0
+H  H19  1  0.52086942  0.91161826  0.59487420  1  0  0.096625  0  0.944244  0  0  0.119623  0  1.003536  0  0  0.119838  0  1.004038  0  0  0.107615  0.119433  0  1.003153  0
+H  H20  1  0.40888284  0.27618961  0.33198714  1  0  0.103248  0  0.934045  0  0  0.123912  0  0.996995  0  0  0.123301  0  0.998483  0  0  0.10549  0.124347  0  0.995779  0
+H  H21  1  0.59111648  0.72380534  0.66800532  1  0  0.103245  0  0.934103  0  0  0.123915  0  0.997069  0  0  0.123307  0  0.998554  0  0  0.105495  0.124348  0  0.995852  0
+H  H22  1  0.62170171  0.16079120  0.12378375  1  0  0.097242  0  0.95821  0  0  0.115701  0  1.024733  0  0  0.115155  0  1.027995  0  0  0.098884  0.116004  0  1.022672  0
+H  H23  1  0.37829382  0.83920483  0.87620925  1  0  0.097217  0  0.958392  0  0  0.11565  0  1.024951  0  0  0.115107  0  1.028202  0  0  0.098879  0.115952  0  1.022893  0
+H  H24  1  0.73765454  0.02946996  0.23796902  1  0  0.117102  0  0.942231  0  0  0.13369  0  1.007905  0  0  0.135527  0  1.006488  0  0  0.105785  0.132504  0  1.00889  0
+H  H25  1  0.26235463  0.97052276  0.76203369  1  0  0.117086  0  0.942306  0  0  0.13373  0  1.007902  0  0  0.135565  0  1.006486  0  0  0.105824  0.132545  0  1.008887  0
+H  H26  1  0.83277170  0.18665895  0.09338384  1  0  0.11474  0  0.926707  0  0  0.13687  0  0.984731  0  0  0.137991  0  0.983831  0  0  0.114497  0.136015  0  0.985385  0
+H  H27  1  0.16724174  0.81334373  0.90660572  1  0  0.114804  0  0.926818  0  0  0.136864  0  0.984909  0  0  0.137984  0  0.984011  0  0  0.11449  0.136009  0  0.985563  0
+H  H28  1  0.58642837  0.40823943  0.60703670  1  0  0.459187  0  0.825288  0  0  0.432113  0  0.881487  0  0  0.443925  0  0.8642  0  0  0.308704  0.424425  0  0.892788  0
+H  H29  1  0.41357014  0.59176310  0.39296311  1  0  0.459159  0  0.825333  0  0  0.432089  0  0.881528  0  0  0.443899  0  0.864243  0  0  0.308694  0.424401  0  0.892828  0
+H  H30  1  0.74251210  0.42095710  0.65031973  1  0  0.438009  0  0.865283  0  0  0.406963  0  0.930154  0  0  0.418511  0  0.913356  0  0  0.299473  0.399354  0  0.941314  0
+H  H31  1  0.25748551  0.57904216  0.34967790  1  0  0.437981  0  0.86532  0  0  0.406939  0  0.930186  0  0  0.418486  0  0.913389  0  0  0.299459  0.399329  0  0.941347  0
+C  C32  1  0.66861652  0.76445379  0.18640326  1  0  0.638812  0  3.914509  0  0  0.591653  0  4.214483  0  0  0.626088  0  4.20784  0  0  0.195464  0.568542  0  4.219671  0
+C  C33  1  0.33138137  0.23554104  0.81360057  1  0  0.638967  0  3.914383  0  0  0.591813  0  4.214354  0  0  0.626247  0  4.207711  0  0  0.195524  0.568702  0  4.219541  0
+C  C34  1  0.57961039  0.88667762  0.09227152  1  0  -0.054505  0  3.743586  0  0  -0.030341  0  3.971859  0  0  -0.035649  0  3.992642  0  0  -0.011163  -0.02671  0  3.95777  0
+C  C35  1  0.42038775  0.11332812  0.90773354  1  0  -0.054648  0  3.743747  0  0  -0.030523  0  3.972088  0  0  -0.035831  0  3.992866  0  0  -0.011286  -0.02689  0  3.958001  0
+C  C36  1  0.41442063  0.93243065  0.14303815  1  0  -0.068994  0  3.714322  0  0  -0.092724  0  3.96647  0  0  -0.092726  0  3.984501  0  0  -0.078418  -0.092292  0  3.954105  0
+C  C37  1  0.58558485  0.06757625  0.85696278  1  0  -0.069026  0  3.714183  0  0  -0.092746  0  3.966326  0  0  -0.092744  0  3.984353  0  0  -0.078404  -0.092315  0  3.953957  0
+C  C38  1  0.66385162  0.95521678  0.94923271  1  0  -0.067008  0  3.712563  0  0  -0.089612  0  3.959081  0  0  -0.090537  0  3.978819  0  0  -0.079061  -0.088816  0  3.945811  0
+C  C39  1  0.33614618  0.04477916  0.05077073  1  0  -0.067022  0  3.712586  0  0  -0.089616  0  3.959086  0  0  -0.090542  0  3.978824  0  0  -0.07905  -0.088829  0  3.945806  0
+C  C40  1  0.16971769  0.54539228  0.16588657  1  0  0.64442  0  3.910562  0  0  0.595216  0  4.209132  0  0  0.63063  0  4.200707  0  0  0.197027  0.571936  0  4.214442  0
+C  C41  1  0.83028501  0.45460481  0.83411244  1  0  0.644371  0  3.910676  0  0  0.595216  0  4.209197  0  0  0.630626  0  4.200775  0  0  0.197001  0.571935  0  4.214511  0
+C  C42  1  0.34032343  0.52167722  0.08054598  1  0  -0.058981  0  3.756435  0  0  -0.034967  0  3.986494  0  0  -0.040491  0  4.006488  0  0  -0.012944  -0.03081  0  3.972202  0
+C  C43  1  0.65968107  0.47832754  0.91945145  1  0  -0.058911  0  3.756373  0  0  -0.034951  0  3.986477  0  0  -0.040461  0  4.006445  0  0  -0.012979  -0.030793  0  3.972184  0
+C  C44  1  0.47102980  0.59154928  0.07238308  1  0  -0.062434  0  3.72236  0  0  -0.086783  0  3.971988  0  0  -0.086124  0  3.990617  0  0  -0.080044  -0.086916  0  3.958867  0
+C  C45  1  0.52897552  0.40844562  0.92761794  1  0  -0.062373  0  3.722176  0  0  -0.086708  0  3.971826  0  0  -0.086055  0  3.990441  0  0  -0.079922  -0.086838  0  3.95871  0
+C  C46  1  0.36958118  0.42955622  0.00783628  1  0  -0.073568  0  3.711772  0  0  -0.097572  0  3.963842  0  0  -0.098422  0  3.982643  0  0  -0.080361  -0.096933  0  3.950967  0
+C  C47  1  0.63042117  0.57044411  0.99216615  1  0  -0.073633  0  3.711958  0  0  -0.097609  0  3.964038  0  0  -0.098464  0  3.982837  0  0  -0.080398  -0.096971  0  3.951165  0
+C  C48  1  0.07203182  0.24366885  0.54000174  1  0  0.701421  0  3.87449  0  0  0.656359  0  4.169087  0  0  0.693816  0  4.156788  0  0  0.223885  0.632049  0  4.176967  0
+C  C49  1  0.92796404  0.75633469  0.46000384  1  0  0.701541  0  3.874365  0  0  0.656555  0  4.168812  0  0  0.694009  0  4.15651  0  0  0.22393  0.632252  0  4.176695  0
+C  C50  1  0.03750213  0.11788798  0.51777027  1  0  -0.050253  0  3.740897  0  0  -0.027437  0  3.968817  0  0  -0.031601  0  3.987136  0  0  -0.010426  -0.023797  0  3.955012  0
+C  C51  1  0.96248106  0.88211988  0.48223502  1  0  -0.050426  0  3.741105  0  0  -0.027597  0  3.968989  0  0  -0.031754  0  3.987308  0  0  -0.010465  -0.023967  0  3.95519  0
+C  C52  1  0.04416289  0.13106626  0.38323415  1  0  -0.082349  0  3.732711  0  0  -0.104702  0  3.982503  0  0  -0.105573  0  4.001708  0  0  -0.082044  -0.103727  0  3.969157  0
+C  C53  1  0.95582031  0.86894160  0.61677021  1  0  -0.082297  0  3.732742  0  0  -0.104662  0  3.982536  0  0  -0.105555  0  4.001728  0  0  -0.081992  -0.103679  0  3.969196  0
+C  C54  1  0.99421827  0.98636657  0.63372493  1  0  -0.075758  0  3.740149  0  0  -0.099345  0  3.988882  0  0  -0.100262  0  4.008743  0  0  -0.082171  -0.098192  0  3.974379  0
+C  C55  1  0.00577124  0.01363913  0.36628142  1  0  -0.075637  0  3.740309  0  0  -0.099277  0  3.989072  0  0  -0.100188  0  4.0089  0  0  -0.082163  -0.098118  0  3.974567  0
+C  C56  1  0.76019191  0.32861491  0.24924675  1  0  0.415624  0  3.799153  0  0  0.33972  0  4.097859  0  0  0.368542  0  4.098673  0  0  0.18523  0.321212  0  4.096518  0
+C  C57  1  0.23982128  0.67138648  0.75076350  1  0  0.415405  0  3.799155  0  0  0.339546  0  4.097769  0  0  0.368373  0  4.098579  0  0  0.185116  0.321036  0  4.096432  0
+C  C58  1  0.50742817  0.20123747  0.37354480  1  0  -0.164033  0  3.617087  0  0  -0.264062  0  3.860612  0  0  -0.259288  0  3.868922  0  0  -0.130365  -0.266784  0  3.854242  0
+C  C59  1  0.49257124  0.79875526  0.62645306  1  0  -0.164067  0  3.617189  0  0  -0.264155  0  3.8607  0  0  -0.259389  0  3.869001  0  0  -0.130419  -0.266856  0  3.854348  0
+C  C60  1  0.71736156  0.14658842  0.17516439  1  0  -0.185972  0  3.649094  0  0  -0.288769  0  3.900205  0  0  -0.286279  0  3.911963  0  0  -0.131685  -0.290054  0  3.892136  0
+C  C61  1  0.28264527  0.85340550  0.82482565  1  0  -0.186024  0  3.649737  0  0  -0.288779  0  3.90085  0  0  -0.286288  0  3.912613  0  0  -0.131706  -0.290063  0  3.892779  0
+N  N62  1  0.66621147  0.22915797  0.26533441  1  0  -0.084888  0  3.505258  0  0  0.02159  0  3.735216  0  0  0.0011  0  3.761577  0  0  -0.275014  0.035601  0  3.716371  0
+N  N63  1  0.33379002  0.77083913  0.73466307  1  0  -0.08469  0  3.50583  0  0  0.021767  0  3.735784  0  0  0.001278  0  3.76215  0  0  -0.274951  0.035773  0  3.716936  0
+O  O64  1  0.59339673  0.69171090  0.31560979  1  0  -0.689627  0  1.99105  0  0  -0.64165  0  2.222237  0  0  -0.66813  0  2.213322  0  0  -0.355538  -0.624336  0  2.229269  0
+O  O65  1  0.40659438  0.30829042  0.68439785  1  0  -0.689701  0  1.991076  0  0  -0.641722  0  2.222239  0  0  -0.668206  0  2.213318  0  0  -0.355617  -0.624409  0  2.229272  0
+O  O66  1  0.68719096  0.46214739  0.57354246  1  0  -0.916779  0  1.852185  0  0  -0.882299  0  2.044774  0  0  -0.904229  0  2.011815  0  0  -0.656881  -0.868994  0  2.067371  0
+O  O67  1  0.31280882  0.53785516  0.42645518  1  0  -0.916743  0  1.852279  0  0  -0.882257  0  2.044812  0  0  -0.904191  0  2.011845  0  0  -0.656857  -0.868952  0  2.067406  0
+O  O68  1  0.82139543  0.73330015  0.13537142  1  0  -0.678672  0  1.971128  0  0  -0.643175  0  2.205866  0  0  -0.670208  0  2.198786  0  0  -0.388429  -0.625703  0  2.211282  0
+O  O69  1  0.17860372  0.26669585  0.86462524  1  0  -0.678708  0  1.971062  0  0  -0.643226  0  2.205815  0  0  -0.670262  0  2.19873  0  0  -0.388427  -0.625753  0  2.211232  0
+O  O70  1  0.14228651  0.62707174  0.23576305  1  0  -0.694969  0  2.019455  0  0  -0.644387  0  2.246379  0  0  -0.671572  0  2.23846  0  0  -0.367701  -0.626646  0  2.251833  0
+O  O71  1  0.85771363  0.37292643  0.76423620  1  0  -0.694956  0  2.019504  0  0  -0.644413  0  2.246436  0  0  -0.671605  0  2.238526  0  0  -0.36772  -0.626671  0  2.251888  0
+O  O72  1  0.05178379  0.48262505  0.17122043  1  0  -0.677342  0  2.034328  0  0  -0.638444  0  2.279666  0  0  -0.665766  0  2.27214  0  0  -0.370669  -0.620763  0  2.285195  0
+O  O73  1  0.94822157  0.51736987  0.82877782  1  0  -0.677336  0  2.034367  0  0  -0.638442  0  2.279673  0  0  -0.66577  0  2.27215  0  0  -0.37064  -0.620762  0  2.285203  0
+O  O74  1  0.02390307  0.37342018  0.46854481  1  0  -0.785526  0  2.142411  0  0  -0.743073  0  2.399917  0  0  -0.775179  0  2.394613  0  0  -0.40568  -0.723824  0  2.406627  0
+O  O75  1  0.97610736  0.62658562  0.53145986  1  0  -0.785607  0  2.142297  0  0  -0.743197  0  2.399783  0  0  -0.775309  0  2.394475  0  0  -0.405753  -0.723931  0  2.406449  0
+O  O76  1  0.14724140  0.21911079  0.63052141  1  0  -0.683673  0  1.997705  0  0  -0.64693  0  2.236535  0  0  -0.674115  0  2.228481  0  0  -0.376484  -0.630097  0  2.242223  0
+O  O77  1  0.85276318  0.78089171  0.36948327  1  0  -0.68364  0  1.997683  0  0  -0.646911  0  2.236475  0  0  -0.674092  0  2.228427  0  0  -0.376405  -0.630079  0  2.24216  0
+O  O78  1  0.72259102  0.39980459  0.32698824  1  0  -0.626672  0  2.118198  0  0  -0.58632  0  2.383796  0  0  -0.613844  0  2.379214  0  0  -0.387289  -0.569306  0  2.387538  0
+O  O79  1  0.27741179  0.60019371  0.67299837  1  0  -0.626693  0  2.117657  0  0  -0.586377  0  2.383217  0  0  -0.613915  0  2.378628  0  0  -0.387273  -0.569361  0  2.386967  0

qmof_database/relaxed_structures/qmof-a2f200e.cif

@@ -0,0 +1,135 @@
+# generated using pymatgen
+data_AgH16(C2N)9
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   7.58366055
+_cell_length_b   8.18963969
+_cell_length_c   14.99419094
+_cell_angle_alpha   95.93531559
+_cell_angle_beta   103.03676992
+_cell_angle_gamma   102.55643396
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   AgH16(C2N)9
+_chemical_formula_sum   'Ag2 H32 C36 N18'
+_cell_volume   874.09556392
+_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
+Ag  Ag0  1  0.52308426  0.64639708  0.94248042  1  0  0.492423  0  1.547214  0  0  0.353545  0  2.015434  0  0  0.378648  0  1.97398  0  0  0.456838  0.336813  0  2.043491  0
+Ag  Ag1  1  0.47691038  0.35360040  0.05752319  1  0  0.492413  0  1.547264  0  0  0.353505  0  2.015488  0  0  0.378583  0  1.974078  0  0  0.456825  0.336772  0  2.04355  0
+H  H2  1  0.53955049  0.48051941  0.72327389  1  0  0.084889  0  0.980266  0  0  0.094339  0  1.044217  0  0  0.09454  0  1.046015  0  0  0.127488  0.094079  0  1.043123  0
+H  H3  1  0.46045668  0.51947932  0.27673060  1  0  0.084907  0  0.98026  0  0  0.094382  0  1.044168  0  0  0.094584  0  1.045964  0  0  0.127506  0.094121  0  1.043074  0
+H  H4  1  0.10293660  0.35419316  0.85523230  1  0  0.116402  0  0.979029  0  0  0.118658  0  1.054947  0  0  0.121646  0  1.051264  0  0  0.134247  0.116428  0  1.057525  0
+H  H5  1  0.89706222  0.64580441  0.14476514  1  0  0.116406  0  0.978988  0  0  0.118601  0  1.054979  0  0  0.12159  0  1.051274  0  0  0.134236  0.116372  0  1.05755  0
+H  H6  1  0.02142882  0.01265937  0.66123630  1  0  0.094584  0  0.920984  0  0  0.107265  0  0.988874  0  0  0.107942  0  0.988781  0  0  0.11599  0.106814  0  0.988889  0
+H  H7  1  0.97858123  0.98733947  0.33875986  1  0  0.094555  0  0.920967  0  0  0.107203  0  0.988924  0  0  0.107882  0  0.988835  0  0  0.115937  0.106755  0  0.988926  0
+H  H8  1  0.90769565  0.09828417  0.73956616  1  0  0.098149  0  0.940348  0  0  0.112348  0  1.00584  0  0  0.112758  0  1.006323  0  0  0.116678  0.112031  0  1.00549  0
+H  H9  1  0.09230493  0.90170966  0.26042593  1  0  0.098206  0  0.940354  0  0  0.112453  0  1.005803  0  0  0.112866  0  1.006287  0  0  0.116716  0.112131  0  1.005456  0
+H  H10  1  0.01401601  0.16864077  0.50846464  1  0  0.092094  0  0.963726  0  0  0.101036  0  1.030896  0  0  0.103979  0  1.029292  0  0  0.098012  0.09894  0  1.032075  0
+H  H11  1  0.98598534  0.83136068  0.49152732  1  0  0.092098  0  0.963704  0  0  0.101048  0  1.03087  0  0  0.103992  0  1.029258  0  0  0.098015  0.098946  0  1.032065  0
+H  H12  1  0.78049463  0.22321163  0.37811774  1  0  0.086758  0  0.968951  0  0  0.094877  0  1.037377  0  0  0.097934  0  1.035507  0  0  0.096174  0.092701  0  1.03873  0
+H  H13  1  0.21950265  0.77679486  0.62187670  1  0  0.086697  0  0.969084  0  0  0.094835  0  1.037471  0  0  0.097887  0  1.035607  0  0  0.09619  0.092661  0  1.038826  0
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qmof_database/relaxed_structures/qmof-a7cf6af.cif

@@ -0,0 +1,187 @@
+# generated using pymatgen
+data_Zn3H25C30N7O12
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   18.62908281
+_cell_length_b   18.61102853
+_cell_length_c   18.73177145
+_cell_angle_alpha   109.84632920
+_cell_angle_beta   109.34680127
+_cell_angle_gamma   108.83308321
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Zn3H25C30N7O12
+_chemical_formula_sum   'Zn6 H50 C60 N14 O24'
+_cell_volume   5022.87869761
+_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  0.94287491  0.00330641  0.44009550  1  1.29848  0  0.715935  0.93026  0  2.191941  0
+Zn  Zn1  1  0.06296236  0.99390865  0.55832596  1  1.304364  0  0.712053  0.937563  0  2.162212  0
+Zn  Zn2  1  0.06619639  0.56660445  0.00725969  1  1.299808  0  0.713505  0.932517  0  2.189595  0
+Zn  Zn3  1  0.93802922  0.44500430  0.00367223  1  1.3116  0  0.718648  0.946922  0  2.160002  0
+Zn  Zn4  1  0.51207491  0.43444890  0.44691240  1  1.298921  0  0.716551  0.941535  0  2.139873  0
+Zn  Zn5  1  0.49910750  0.56060579  0.55732592  1  1.297135  0  0.717768  0.931037  0  2.169579  0
+H  H6  1  0.08861941  0.72556148  0.31321049  1  0.046067  0  0.096625  0.093587  0  1.000336  0
+H  H7  1  0.76911075  0.58948078  0.47815588  1  0.083915  0  0.105323  0.11862  0  1.001414  0
+H  H8  1  0.58202113  0.73908968  0.54600439  1  0.406432  0  0.270002  0.268  0  1.017088  0
+H  H9  1  0.57129685  0.82055162  0.53634628  1  0.408453  0  0.282415  0.271792  0  0.969081  0
+H  H10  1  0.76536188  0.92448803  0.44324300  1  0.423804  0  0.276576  0.271552  0  0.995631  0
+H  H11  1  0.66635952  0.84213444  0.37665616  1  0.382323  0  0.279585  0.26052  0  0.978448  0
+H  H12  1  0.75418534  0.91090719  0.56643889  1  0.053104  0  0.107531  0.069279  0  0.956924  0
+H  H13  1  0.17409675  0.45087984  0.91767961  1  0.462167  0  0.299232  0.305878  0  0.970375  0
+H  H14  1  0.21690842  0.38832902  0.87875038  1  0.43994  0  0.309648  0.303714  0  0.940279  0
+H  H15  1  0.79707777  0.22843479  0.71720686  1  0.041766  0  0.097654  0.118574  0  0.976535  0
+H  H16  1  0.74085094  0.03282154  0.52684942  1  0.43122  0  0.264135  0.260154  0  1.046013  0
+H  H17  1  0.12918348  0.24647208  0.75140600  1  0.06494  0  0.102584  0.118103  0  1.000584  0
+H  H18  1  0.77030653  0.06984421  0.63142864  1  0.382047  0  0.276593  0.261378  0  0.983358  0
+H  H19  1  0.80600757  0.17491540  0.54804605  1  0.038899  0  0.105189  0.05953  0  0.94818  0
+H  H20  1  0.92469632  0.70440699  0.29524056  1  0.070892  0  0.102544  0.101596  0  0.981803  0
+H  H21  1  0.41340860  0.22443431  0.52530626  1  0.06589  0  0.107123  0.112154  0  0.989243  0
+H  H22  1  0.30168312  0.44825108  0.52570384  1  0.447936  0  0.269274  0.268295  0  1.024256  0
+H  H23  1  0.20871341  0.44071996  0.46739337  1  0.390845  0  0.280725  0.270582  0  0.971998  0
+H  H24  1  0.06876577  0.21108218  0.40843769  1  0.083341  0  0.092286  0.107335  0  0.990579  0
+H  H25  1  0.02355143  0.31962617  0.10143019  1  0.481998  0  0.295994  0.305302  0  0.972837  0
+H  H26  1  0.06224858  0.27990962  0.16550853  1  0.425806  0  0.301832  0.288408  0  0.957316  0
+H  H27  1  0.27289374  0.33188003  0.29295818  1  0.454105  0  0.297833  0.30228  0  0.959921  0
+H  H28  1  0.81926710  0.29635927  0.67056359  1  0.008111  0  0.089331  0.095848  0  1.00167  0
+H  H29  1  0.17914624  0.27412648  0.19726700  1  0.43902  0  0.301684  0.288193  0  0.956368  0
+H  H30  1  0.20302755  0.69795482  0.24032156  1  0.431634  0  0.272432  0.266687  0  1.001744  0
+H  H31  1  0.21407678  0.69183952  0.32845152  1  0.374947  0  0.274189  0.255657  0  0.991556  0
+H  H32  1  0.79338070  0.61846853  0.12075256  1  0.409702  0  0.290031  0.277452  0  0.96818  0
+H  H33  1  0.81692854  0.60933600  0.04164041  1  0.412839  0  0.279774  0.272012  0  0.994208  0
+H  H34  1  0.62903111  0.44890088  0.87714310  1  0.438348  0  0.312968  0.306252  0  0.934131  0
+H  H35  1  0.72529346  0.44636235  0.92046688  1  0.470162  0  0.301456  0.312168  0  0.972859  0
+H  H36  1  0.59850721  0.50313591  0.77958002  1  0.043294  0  0.105189  0.119464  0  0.995718  0
+H  H37  1  0.80132303  0.53942571  0.63444873  1  0.07705  0  0.094537  0.111119  0  0.983041  0
+H  H38  1  0.84742220  0.65314612  0.70936156  1  0.043472  0  0.092232  0.102436  0  0.990414  0
+H  H39  1  0.30687541  0.12386105  0.54529610  1  0.079816  0  0.105904  0.110302  0  0.990566  0
+H  H40  1  0.96113492  0.51278750  0.78396551  1  0.410685  0  0.275982  0.272745  0  0.988971  0
+H  H41  1  0.87006103  0.45773523  0.69016161  1  0.37734  0  0.27736  0.26101  0  0.98385  0
+H  H42  1  0.95019420  0.64169052  0.82427417  1  0.05733  0  0.107835  0.063266  0  0.942469  0
+H  H43  1  0.88968472  0.81266028  0.07980130  1  0.400863  0  0.29037  0.283796  0  0.964578  0
+H  H44  1  0.90019573  0.87910478  0.17361145  1  0.42556  0  0.286304  0.285982  0  0.982063  0
+H  H45  1  0.07566265  0.84086521  0.16711535  1  0.066491  0  0.099889  0.110988  0  0.987574  0
+H  H46  1  0.20759212  0.92592105  0.35997635  1  0.415149  0  0.292635  0.287492  0  0.95434  0
+H  H47  1  0.15995695  0.93911701  0.42104845  1  0.419579  0  0.282553  0.280684  0  0.985047  0
+H  H48  1  0.96902899  0.76483402  0.52982802  1  0.489848  0  0.300938  0.309644  0  0.97104  0
+H  H49  1  0.91763790  0.66041808  0.51245415  1  0.437749  0  0.313403  0.308782  0  0.932837  0
+H  H50  1  0.17513181  0.30042794  0.37966804  1  0.036376  0  0.088044  0.02626  0  1.012279  0
+H  H51  1  0.58432276  0.74936061  0.41360472  1  0.042915  0  0.089662  0.02566  0  0.985875  0
+H  H52  1  0.12747893  0.29645242  0.52050288  1  0.078806  0  0.100553  0.123837  0  0.977473  0
+H  H53  1  0.36043679  0.69837937  0.42206264  1  0.034731  0  0.094452  0.111159  0  0.981202  0
+H  H54  1  0.42217015  0.68270017  0.36853141  1  0.038666  0  0.088267  0.09581  0  1.011774  0
+H  H55  1  0.30904532  0.66048569  0.23468538  1  0.066323  0  0.105489  0.061063  0  0.944747  0
+C  C56  1  0.90974545  0.86999465  0.51202009  1  1.491286  0  0.221191  0.629306  0  4.116373  0
+C  C57  1  0.69165452  0.73116089  0.48276794  1  -0.047893  0  -0.023074  -0.042064  0  3.934889  0
+C  C58  1  0.63851501  0.77859292  0.48072131  1  0.342196  0  0.013805  0.129561  0  3.879226  0
+C  C59  1  0.97629561  0.89028271  0.34965350  1  1.500721  0  0.21916  0.625854  0  4.116667  0
+C  C60  1  0.72156164  0.85754718  0.49858685  1  0.362337  0  0.011029  0.110058  0  3.845022  0
+C  C61  1  0.91951179  0.20337754  0.66288278  1  0.036874  0  -0.031421  -0.07322  0  3.895649  0
+C  C62  1  0.99130171  0.19135920  0.66951736  1  -0.030267  0  -0.015893  -0.036838  0  4.020849  0
+C  C63  1  0.07239880  0.25489032  0.74468621  1  -0.01451  0  -0.102216  -0.23105  0  3.932421  0
+C  C64  1  0.08356281  0.32970056  0.81110808  1  0.411819  0  0.102776  0.293457  0  4.082687  0
+C  C65  1  0.00895465  0.33869139  0.80542729  1  0.01402  0  -0.028054  -0.194252  0  3.935776  0
+C  C66  1  0.92910002  0.27390183  0.73073234  1  -0.074012  0  -0.011363  0.079777  0  3.968785  0
+C  C67  1  0.04079295  0.80989625  0.19454214  1  -0.057987  0  -0.091624  -0.204564  0  3.646297  0
+C  C68  1  0.83362628  0.24871941  0.68569619  1  0.016257  0  -0.155273  -0.255073  0  3.857477  0
+C  C69  1  0.82078732  0.16834956  0.60671186  1  0.410552  0  0.012091  0.176405  0  3.895633  0
+C  C70  1  0.19771339  0.22645675  0.48779945  1  -0.010339  0  0.001028  0.08118  0  3.903327  0
+C  C71  1  0.14652990  0.10687876  0.52091254  1  1.543814  0  0.219521  0.608644  0  4.141328  0
+C  C72  1  0.21298818  0.16761218  0.51225612  1  -0.091616  0  -0.013869  -0.075544  0  3.977039  0
+C  C73  1  0.29269385  0.16898967  0.52619096  1  -0.025618  0  -0.081384  -0.09307  0  3.982117  0
+C  C74  1  0.35292901  0.22592456  0.51528928  1  0.038212  0  -0.086239  -0.114021  0  3.984892  0
+C  C75  1  0.33787331  0.28703043  0.49336328  1  -0.040371  0  -0.009494  -0.048847  0  3.977881  0
+C  C76  1  0.25880272  0.28489851  0.47953194  1  0.012411  0  -0.007166  -0.014893  0  3.867886  0
+C  C77  1  0.20100002  0.32279877  0.45013326  1  0.376841  0  0.009022  0.177707  0  3.861873  0
+C  C78  1  0.07651887  0.84368277  0.29442621  1  0.458028  0  0.095331  0.27921  0  3.76209  0
+C  C79  1  0.13393783  0.25967776  0.46531194  1  -0.069622  0  -0.155249  -0.264768  0  3.840113  0
+C  C80  1  0.09073657  0.47171395  0.11537687  1  1.505654  0  0.221484  0.627919  0  4.115618  0
+C  C81  1  0.02781873  0.64889105  0.12080963  1  1.506429  0  0.211132  0.60399  0  4.140047  0
+C  C82  1  0.86303914  0.50033833  0.90410527  1  1.472738  0  0.212716  0.611786  0  4.136562  0
+C  C83  1  0.98572290  0.11683314  0.60047588  1  1.517517  0  0.224859  0.620372  0  4.108188  0
+C  C84  1  0.01402222  0.40871553  0.87815083  1  1.533178  0  0.223955  0.634202  0  4.114986  0
+C  C85  1  0.61885797  0.54373284  0.65718150  1  1.538249  0  0.224851  0.623043  0  4.116368  0
+C  C86  1  0.62018638  0.58560836  0.47302840  1  1.516723  0  0.226061  0.616545  0  4.115628  0
+C  C87  1  0.37327480  0.49621450  0.39528012  1  1.503763  0  0.224595  0.634266  0  4.111746  0
+C  C88  1  0.40329954  0.35452497  0.48942453  1  1.536128  0  0.222515  0.612766  0  4.132005  0
+C  C89  1  0.98364260  0.82886203  0.28198030  1  -0.011714  0  -0.011915  -0.141536  0  3.67217  0
+C  C90  1  0.23513844  0.55286157  0.24937501  1  0.00512  0  -0.033299  -0.051952  0  3.964819  0
+C  C91  1  0.15784096  0.47355845  0.18652797  1  -0.038065  0  -0.031827  -0.172919  0  3.997871  0
+C  C92  1  0.15032657  0.39918049  0.19521522  1  0.420779  0  0.093285  0.182268  0  4.030183  0
+C  C93  1  0.22338248  0.40479497  0.25966333  1  0.38372  0  0.090325  0.172798  0  4.022985  0
+C  C94  1  0.29827588  0.48689342  0.32474625  1  0.063088  0  -0.029737  -0.180367  0  3.994066  0
+C  C95  1  0.95787268  0.73299866  0.26537533  1  -0.023408  0  -0.075668  -0.103653  0  3.666152  0
+C  C96  1  0.30015960  0.56048267  0.31914173  1  -0.027889  0  -0.027668  0.04007  0  3.999618  0
+C  C97  1  0.35607215  0.65870152  0.36030881  1  -0.037181  0  -0.155386  -0.250192  0  3.860051  0
+C  C98  1  0.28436706  0.65027614  0.27824614  1  0.393823  0  0.009854  0.17377  0  3.885792  0
+C  C99  1  0.82246704  0.55051546  0.79799221  1  -0.006665  0  -0.014613  -0.006607  0  3.919345  0
+C  C100  1  0.76180517  0.79726721  0.49209017  1  0.017074  0  -0.011839  -0.002106  0  3.953223  0
+C  C101  1  0.80102553  0.51738585  0.84922421  1  -0.022842  0  -0.035194  -0.200251  0  3.962624  0
+C  C102  1  0.71785806  0.50104810  0.84241699  1  0.455058  0  0.106264  0.295639  0  4.074549  0
+C  C103  1  0.66202815  0.51680764  0.78440501  1  0.024983  0  -0.103038  -0.24286  0  3.937931  0
+C  C104  1  0.68380756  0.54458975  0.73018271  1  -0.049124  0  -0.008916  -0.028891  0  4.00983  0
+C  C105  1  0.76576385  0.56171745  0.73868327  1  0.013796  0  -0.028286  0.015528  0  3.967887  0
+C  C106  1  0.82520884  0.58747795  0.70230578  1  -0.069112  0  -0.154424  -0.249935  0  3.860211  0
+C  C107  1  0.04876361  0.74663211  0.27710595  1  -0.045625  0  -0.079015  -0.126675  0  3.620624  0
+C  C108  1  0.89249620  0.57812086  0.77175141  1  0.380268  0  0.011558  0.168824  0  3.886799  0
+C  C109  1  0.01383711  0.71447896  0.17653286  1  -0.005183  0  -0.014835  -0.071725  0  3.678386  0
+C  C110  1  0.92023728  0.69826269  0.16562744  1  0.44609  0  0.092814  0.211425  0  3.718304  0
+C  C111  1  0.83806795  0.79478155  0.50016045  1  0.013425  0  -0.027558  -0.182763  0  3.939995  0
+C  C112  1  0.94779171  0.79626019  0.18249691  1  0.426677  0  0.084039  0.205874  0  3.751777  0
+C  C113  1  0.84069231  0.71771986  0.49614988  1  0.426274  0  0.108506  0.299828  0  4.070831  0
+C  C114  1  0.76696391  0.64871256  0.48268582  1  -0.022917  0  -0.099088  -0.23075  0  3.921036  0
+C  C115  1  0.69256743  0.65475059  0.47778183  1  -0.0008  0  -0.01094  -0.032017  0  4.008297  0
+N  N116  1  0.61329163  0.79637871  0.54765681  1  -1.124464  0  -0.643961  -0.655034  0  3.205829  0
+N  N117  1  0.69291965  0.47374202  0.89422277  1  -1.234382  0  -0.589142  -0.617019  0  3.335525  0
+N  N118  1  0.92207658  0.51894834  0.73587776  1  -1.119031  0  -0.642311  -0.648623  0  3.189369  0
+N  N119  1  0.88994248  0.81855011  0.13593765  1  -1.171564  0  -0.626467  -0.664001  0  3.285355  0
+N  N120  1  0.15258972  0.92460475  0.36048839  1  -1.179903  0  -0.621085  -0.662096  0  3.259186  0
+N  N121  1  0.91227102  0.70838658  0.50110401  1  -1.261488  0  -0.595312  -0.624017  0  3.31632  0
+N  N122  1  0.70705468  0.89259949  0.43970637  1  -1.119827  0  -0.631095  -0.632133  0  3.210757  0
+N  N123  1  0.16495751  0.39000866  0.88376730  1  -1.241884  0  -0.60048  -0.626073  0  3.313003  0
+N  N124  1  0.75436856  0.08400683  0.58222992  1  -1.150169  0  -0.646549  -0.659341  0  3.246314  0
+N  N125  1  0.23618797  0.41664889  0.50329750  1  -1.164247  0  -0.646088  -0.656152  0  3.180616  0
+N  N126  1  0.07629390  0.31710746  0.13777352  1  -1.227263  0  -0.603607  -0.612444  0  3.305451  0
+N  N127  1  0.21439698  0.32692335  0.25882397  1  -1.219636  0  -0.599149  -0.609327  0  3.306174  0
+N  N128  1  0.24723130  0.70733356  0.29724167  1  -1.157698  0  -0.645153  -0.653435  0  3.197423  0
+N  N129  1  0.84045984  0.62009663  0.10402523  1  -1.170506  0  -0.617168  -0.632865  0  3.298091  0
+O  O130  1  0.88831273  0.91166032  0.47518380  1  -1.179465  0  -0.30856  -0.57791  0  2.352876  0
+O  O131  1  0.58103000  0.58959846  0.67246371  1  -1.12593  0  -0.3164  -0.521009  0  2.199137  0
+O  O132  1  0.60076175  0.50492579  0.43059182  1  -1.12505  0  -0.316252  -0.524084  0  2.229857  0
+O  O133  1  0.99020132  0.89146601  0.55962971  1  -1.139094  0  -0.318176  -0.539548  0  2.225351  0
+O  O134  1  0.58137506  0.61088744  0.51228663  1  -1.173459  0  -0.303507  -0.562706  0  2.32861  0
+O  O135  1  0.40271754  0.44344867  0.37643714  1  -1.169407  0  -0.312734  -0.580022  0  2.28272  0
+O  O136  1  0.40444774  0.55940062  0.47278794  1  -1.137816  0  -0.315223  -0.524328  0  2.249525  0
+O  O137  1  0.44042694  0.33111150  0.44577482  1  -1.125099  0  -0.317625  -0.524755  0  2.214338  0
+O  O138  1  0.41738420  0.43240131  0.52923544  1  -1.171274  0  -0.304409  -0.570944  0  2.331727  0
+O  O139  1  0.92528845  0.92223936  0.32950575  1  -1.131275  0  -0.319905  -0.531587  0  2.213743  0
+O  O140  1  0.02301611  0.90831616  0.42709401  1  -1.175543  0  -0.314465  -0.5779  0  2.330325  0
+O  O141  1  0.00879778  0.41598071  0.08068066  1  -1.141751  0  -0.318762  -0.542944  0  2.237453  0
+O  O142  1  0.06912736  0.09298592  0.48114989  1  -1.171279  0  -0.308899  -0.564347  0  2.343091  0
+O  O143  1  0.16971237  0.07231009  0.56746077  1  -1.137595  0  -0.323302  -0.54012  0  2.221272  0
+O  O144  1  0.92855101  0.08748052  0.52094925  1  -1.131001  0  -0.316294  -0.525583  0  2.242307  0
+O  O145  1  0.03764451  0.08806643  0.62344521  1  -1.161981  0  -0.314892  -0.567451  0  2.304321  0
+O  O146  1  0.11820408  0.52738723  0.09272178  1  -1.170691  0  -0.310629  -0.567599  0  2.347105  0
+O  O147  1  0.08176538  0.67378925  0.09346533  1  -1.136579  0  -0.327862  -0.544085  0  2.219349  0
+O  O148  1  0.98502750  0.57024933  0.10241007  1  -1.177543  0  -0.317777  -0.572139  0  2.347353  0
+O  O149  1  0.94178304  0.53866952  0.92119982  1  -1.174723  0  -0.312222  -0.576804  0  2.355799  0
+O  O150  1  0.83573265  0.44719634  0.93151909  1  -1.138706  0  -0.317154  -0.538846  0  2.251958  0
+O  O151  1  0.07579931  0.48879049  0.91452927  1  -1.148018  0  -0.321364  -0.549305  0  2.239642  0
+O  O152  1  0.95759167  0.38568862  0.90108079  1  -1.163999  0  -0.30587  -0.555913  0  2.306748  0
+O  O153  1  0.60475656  0.49565457  0.58174232  1  -1.16683  0  -0.306977  -0.568414  0  2.305108  0

qmof_database/relaxed_structures/qmof-ab504c7.cif

@@ -0,0 +1,137 @@
+# generated using pymatgen
+data_ZnH16C22(NO2)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.00086547
+_cell_length_b   10.26272795
+_cell_length_c   10.26026432
+_cell_angle_alpha   66.02031107
+_cell_angle_beta   73.37915644
+_cell_angle_gamma   82.19082993
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   ZnH16C22(NO2)2
+_chemical_formula_sum   'Zn2 H32 C44 N4 O8'
+_cell_volume   921.74985991
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_hle17_bader_spin_density
+ _atom_site_hle17_ddec_charge
+ _atom_site_hle17_ddec_spin_density
+ _atom_site_hle17_ddec_sum_bond_order
+ _atom_site_hle17_magmom
+ _atom_site_hse06_10hf_bader_spin_density
+ _atom_site_hse06_10hf_ddec_charge
+ _atom_site_hse06_10hf_ddec_spin_density
+ _atom_site_hse06_10hf_ddec_sum_bond_order
+ _atom_site_hse06_10hf_magmom
+ _atom_site_hse06_bader_spin_density
+ _atom_site_hse06_ddec_charge
+ _atom_site_hse06_ddec_spin_density
+ _atom_site_hse06_ddec_sum_bond_order
+ _atom_site_hse06_magmom
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Zn  Zn0  1  0.87524334  0.52269842  0.60805938  1  0  1.05515  0  1.837912  0  0  0.883693  0  2.306322  0  0  0.936778  0  2.240175  0  0  0.675188  0.84663  0  2.351799  0
+Zn  Zn1  1  0.12475269  0.47730339  0.39193875  1  0  1.055098  0  1.838183  0  0  0.883708  0  2.306598  0  0  0.936782  0  2.24046  0  0  0.675069  0.846666  0  2.352084  0
+H  H2  1  0.39234566  0.80883603  0.33315140  1  0  0.095702  0  0.953164  0  0  0.106802  0  1.014295  0  0  0.10991  0  1.012261  0  0  0.103176  0.104461  0  1.016028  0
+H  H3  1  0.60764535  0.19115831  0.66685704  1  0  0.095743  0  0.95318  0  0  0.106785  0  1.014382  0  0  0.109895  0  1.012348  0  0  0.103174  0.10447  0  1.016081  0
+H  H4  1  0.50299153  0.01512348  0.33028585  1  0  0.084596  0  0.977205  0  0  0.09523  0  1.039933  0  0  0.097355  0  1.040154  0  0  0.097567  0.09369  0  1.03987  0
+H  H5  1  0.49700467  0.98487087  0.66971527  1  0  0.084535  0  0.977182  0  0  0.09517  0  1.039927  0  0  0.097297  0  1.040145  0  0  0.097552  0.09363  0  1.039865  0
+H  H6  1  0.37004165  0.15332083  0.47764652  1  0  0.083839  0  0.965293  0  0  0.093787  0  1.029699  0  0  0.096156  0  1.02901  0  0  0.097596  0.091935  0  1.030573  0
+H  H7  1  0.62996067  0.84667992  0.52235027  1  0  0.083862  0  0.96529  0  0  0.093814  0  1.029696  0  0  0.096174  0  1.029031  0  0  0.097603  0.091958  0  1.030565  0
+H  H8  1  0.13021072  0.08837751  0.62794337  1  0  0.091512  0  0.9713  0  0  0.100706  0  1.033843  0  0  0.10302  0  1.033659  0  0  0.097791  0.098583  0  1.035077  0
+H  H9  1  0.86979044  0.91162858  0.37205645  1  0  0.091541  0  0.971215  0  0  0.10071  0  1.033813  0  0  0.103035  0  1.033601  0  0  0.097794  0.098588  0  1.035039  0
+H  H10  1  0.01980637  0.87950106  0.63286798  1  0  0.092026  0  0.96813  0  0  0.099649  0  1.035627  0  0  0.102659  0  1.033939  0  0  0.0996  0.097376  0  1.03707  0
+H  H11  1  0.98019169  0.12050503  0.36714343  1  0  0.092067  0  0.968055  0  0  0.099671  0  1.035566  0  0  0.102683  0  1.033875  0  0  0.099653  0.097401  0  1.037016  0
+H  H12  1  0.34641876  0.18781368  0.69935256  1  0  0.093755  0  0.96395  0  0  0.103346  0  1.02931  0  0  0.10668  0  1.026873  0  0  0.101019  0.100809  0  1.031316  0
+H  H13  1  0.65358479  0.81217853  0.30064444  1  0  0.093781  0  0.963952  0  0  0.10337  0  1.029316  0  0  0.106704  0  1.02688  0  0  0.101045  0.100833  0  1.031318  0
+H  H14  1  0.42721750  0.97606829  0.89582318  1  0  0.089804  0  0.976861  0  0  0.095905  0  1.045304  0  0  0.099044  0  1.044125  0  0  0.096921  0.093984  0  1.045633  0
+H  H15  1  0.57278489  0.02392926  0.10417586  1  0  0.089839  0  0.976771  0  0  0.095917  0  1.04524  0  0  0.099057  0  1.044058  0  0  0.09691  0.093997  0  1.04557  0
+H  H16  1  0.27314539  0.88030295  0.14869025  1  0  0.098521  0  0.960094  0  0  0.106936  0  1.023753  0  0  0.11023  0  1.021422  0  0  0.101628  0.104264  0  1.026067  0
+H  H17  1  0.72685905  0.11969674  0.85131027  1  0  0.098497  0  0.960092  0  0  0.106884  0  1.023781  0  0  0.110177  0  1.021453  0  0  0.101592  0.104211  0  1.026086  0
+H  H18  1  0.04613844  0.00118077  0.21135581  1  0  0.085367  0  0.978816  0  0  0.097722  0  1.038357  0  0  0.099761  0  1.038725  0  0  0.098443  0.095949  0  1.038939  0
+H  H19  1  0.95386592  0.99882212  0.78864245  1  0  0.085337  0  0.978894  0  0  0.097681  0  1.03846  0  0  0.099725  0  1.038817  0  0  0.09844  0.095908  0  1.039039  0
+H  H20  1  0.96547284  0.21013561  0.01538752  1  0  0.096202  0  0.957233  0  0  0.106391  0  1.018826  0  0  0.109863  0  1.016479  0  0  0.100864  0.103865  0  1.020488  0
+H  H21  1  0.03453060  0.78986087  0.98460582  1  0  0.096207  0  0.95726  0  0  0.106379  0  1.018873  0  0  0.109852  0  1.016524  0  0  0.100847  0.10385  0  1.020542  0
+H  H22  1  0.86628653  0.64529894  0.81797904  1  0  0.098663  0  0.92504  0  0  0.108135  0  0.984293  0  0  0.111414  0  0.980933  0  0  0.126829  0.106135  0  0.986107  0
+H  H23  1  0.13371591  0.35469648  0.18201989  1  0  0.098631  0  0.925166  0  0  0.108128  0  0.98438  0  0  0.111405  0  0.981022  0  0  0.126821  0.106131  0  0.986198  0
+H  H24  1  0.69351392  0.74841590  0.98572475  1  0  0.07655  0  0.985342  0  0  0.082198  0  1.052264  0  0  0.083044  0  1.054807  0  0  0.111122  0.08144  0  1.050809  0
+H  H25  1  0.30648858  0.25157739  0.01427990  1  0  0.076472  0  0.985353  0  0  0.082132  0  1.052301  0  0  0.082976  0  1.054846  0  0  0.111117  0.081378  0  1.050839  0
+H  H26  1  0.26247033  0.70346701  0.93567297  1  0  0.116512  0  0.93734  0  0  0.126802  0  0.997521  0  0  0.129982  0  0.99574  0  0  0.111962  0.124629  0  0.998538  0
+H  H27  1  0.73753080  0.29654015  0.06432642  1  0  0.116551  0  0.937395  0  0  0.126811  0  0.997594  0  0  0.129987  0  0.995816  0  0  0.111995  0.124635  0  0.998599  0
+H  H28  1  0.17602636  0.59669874  0.79428772  1  0  0.09893  0  0.935357  0  0  0.112215  0  0.988709  0  0  0.114524  0  0.988582  0  0  0.106962  0.110882  0  0.988325  0
+H  H29  1  0.82397393  0.40330095  0.20572177  1  0  0.098913  0  0.935408  0  0  0.112195  0  0.988764  0  0  0.114503  0  0.988639  0  0  0.106962  0.110874  0  0.988375  0
+H  H30  1  0.34367300  0.48468636  0.63774243  1  0  0.099938  0  0.957823  0  0  0.109932  0  1.018326  0  0  0.11204  0  1.018523  0  0  0.1043  0.108264  0  1.018339  0
+H  H31  1  0.65632212  0.51531119  0.36226646  1  0  0.0999  0  0.957891  0  0  0.109876  0  1.018423  0  0  0.111996  0  1.018605  0  0  0.104265  0.108208  0  1.018431  0
+H  H32  1  0.59885194  0.47829907  0.61736032  1  0  0.118888  0  0.972163  0  0  0.127923  0  1.034869  0  0  0.131495  0  1.032706  0  0  0.109061  0.125271  0  1.036477  0
+H  H33  1  0.40114720  0.52170382  0.38263942  1  0  0.118932  0  0.972192  0  0  0.127968  0  1.034881  0  0  0.131543  0  1.032715  0  0  0.109086  0.125319  0  1.036496  0
+C  C34  1  0.13108684  0.71203410  0.48291351  1  0  0.660199  0  3.881955  0  0  0.608364  0  4.170965  0  0  0.644146  0  4.163513  0  0  0.214035  0.583939  0  4.175312  0
+C  C35  1  0.86888095  0.28797301  0.51711088  1  0  0.660495  0  3.881111  0  0  0.608656  0  4.170119  0  0  0.644436  0  4.16266  0  0  0.214275  0.584209  0  4.1745  0
+C  C36  1  0.19920352  0.83299371  0.48278911  1  0  -0.083369  0  3.778721  0  0  -0.057177  0  4.006345  0  0  -0.066951  0  4.031258  0  0  -0.024023  -0.049921  0  3.988984  0
+C  C37  1  0.80079466  0.16700597  0.51721513  1  0  -0.083363  0  3.778779  0  0  -0.057163  0  4.006379  0  0  -0.066934  0  4.031289  0  0  -0.024002  -0.049908  0  3.989038  0
+C  C38  1  0.33573070  0.87065378  0.39749094  1  0  -0.075075  0  3.74811  0  0  -0.098901  0  3.993555  0  0  -0.098468  0  4.014895  0  0  -0.087076  -0.098928  0  3.978893  0
+C  C39  1  0.66426233  0.12934376  0.60251952  1  0  -0.075135  0  3.74793  0  0  -0.098925  0  3.993408  0  0  -0.098495  0  4.014746  0  0  -0.087123  -0.098971  0  3.978734  0
+C  C40  1  0.39693883  0.98542981  0.39593111  1  0  -0.087281  0  3.786091  0  0  -0.09785  0  4.033629  0  0  -0.101947  0  4.056743  0  0  -0.096809  -0.094499  0  4.017889  0
+C  C41  1  0.60306256  0.01456668  0.60407255  1  0  -0.087154  0  3.786141  0  0  -0.097725  0  4.033676  0  0  -0.101821  0  4.056788  0  0  -0.09673  -0.09438  0  4.017939  0
+C  C42  1  0.32246713  0.06317640  0.47923135  1  0  -0.050338  0  3.751647  0  0  -0.067305  0  4.001185  0  0  -0.066767  0  4.021648  0  0  -0.088659  -0.06779  0  3.988083  0
+C  C43  1  0.67753003  0.93682222  0.52077361  1  0  -0.050405  0  3.751827  0  0  -0.067373  0  4.001366  0  0  -0.066834  0  4.021824  0  0  -0.08873  -0.067845  0  3.988241  0
+C  C44  1  0.18702659  0.02553244  0.56508533  1  0  -0.070276  0  3.755582  0  0  -0.082576  0  4.0066  0  0  -0.086135  0  4.028344  0  0  -0.093675  -0.08136  0  3.993637  0
+C  C45  1  0.81297671  0.97447152  0.43491767  1  0  -0.070416  0  3.755603  0  0  -0.082728  0  4.006679  0  0  -0.086286  0  4.028427  0  0  -0.093666  -0.081509  0  3.993707  0
+C  C46  1  0.12576326  0.91031954  0.56757658  1  0  -0.073919  0  3.750828  0  0  -0.096263  0  3.994924  0  0  -0.095691  0  4.015661  0  0  -0.086798  -0.097087  0  3.981786  0
+C  C47  1  0.87422759  0.08968227  0.43243471  1  0  -0.073881  0  3.751126  0  0  -0.096183  0  3.995203  0  0  -0.095615  0  4.015945  0  0  -0.086855  -0.097017  0  3.982085  0
+C  C48  1  0.09650796  0.32672159  0.72503666  1  0  0.656752  0  3.885599  0  0  0.606542  0  4.175033  0  0  0.642157  0  4.167484  0  0  0.211302  0.582144  0  4.17973  0
+C  C49  1  0.90347462  0.67327593  0.27497188  1  0  0.656456  0  3.885338  0  0  0.606182  0  4.17486  0  0  0.641798  0  4.167309  0  0  0.211185  0.581785  0  4.179568  0
+C  C50  1  0.15085840  0.21076879  0.84552844  1  0  -0.086315  0  3.774236  0  0  -0.061015  0  4.005787  0  0  -0.070374  0  4.029815  0  0  -0.025178  -0.054638  0  3.989239  0
+C  C51  1  0.84914820  0.78922664  0.15446541  1  0  -0.086157  0  3.774097  0  0  -0.060854  0  4.005661  0  0  -0.070217  0  4.029693  0  0  -0.025148  -0.054497  0  3.989143  0
+C  C52  1  0.28198265  0.14593911  0.81230511  1  0  -0.078632  0  3.746253  0  0  -0.101917  0  3.9911  0  0  -0.100929  0  4.011262  0  0  -0.087356  -0.102024  0  3.977489  0
+C  C53  1  0.71801872  0.85405737  0.18769271  1  0  -0.078594  0  3.746061  0  0  -0.101864  0  3.990878  0  0  -0.100873  0  4.011042  0  0  -0.087315  -0.101967  0  3.977269  0
+C  C54  1  0.32669128  0.02864540  0.92127881  1  0  -0.083787  0  3.767424  0  0  -0.092282  0  4.014002  0  0  -0.095987  0  4.034664  0  0  -0.093621  -0.090131  0  3.999622  0
+C  C55  1  0.67331321  0.97135108  0.07871715  1  0  -0.083859  0  3.767491  0  0  -0.092352  0  4.014091  0  0  -0.096053  0  4.034752  0  0  -0.093621  -0.090204  0  3.999709  0
+C  C56  1  0.24078165  0.97503340  0.06462406  1  0  -0.047969  0  3.731962  0  0  -0.064862  0  3.98112  0  0  -0.064212  0  4.000399  0  0  -0.084086  -0.065382  0  3.968558  0
+C  C57  1  0.75922072  0.02496522  0.93537456  1  0  -0.047986  0  3.731949  0  0  -0.064844  0  3.981114  0  0  -0.064194  0  4.00039  0  0  -0.084069  -0.065369  0  3.96854  0
+C  C58  1  0.11236934  0.04233674  0.09942034  1  0  -0.079284  0  3.771607  0  0  -0.091294  0  4.021218  0  0  -0.095405  0  4.044188  0  0  -0.093501  -0.08853  0  4.006273  0
+C  C59  1  0.88763721  0.95766081  0.90057363  1  0  -0.079246  0  3.771576  0  0  -0.091254  0  4.021184  0  0  -0.095365  0  4.044156  0  0  -0.09351  -0.088493  0  4.006233  0
+C  C60  1  0.06727540  0.15951101  0.99081083  1  0  -0.073222  0  3.74657  0  0  -0.095637  0  3.990504  0  0  -0.094991  0  4.01096  0  0  -0.08603  -0.095497  0  3.976007  0
+C  C61  1  0.93272593  0.84048653  0.00918364  1  0  -0.073277  0  3.746576  0  0  -0.095668  0  3.990483  0  0  -0.095022  0  4.01094  0  0  -0.086038  -0.095515  0  3.975988  0
+C  C62  1  0.75458853  0.64540076  0.82896781  1  0  0.109825  0  3.643293  0  0  0.077246  0  3.894998  0  0  0.084605  0  3.908763  0  0  0.069977  0.07253  0  3.884949  0
+C  C63  1  0.24541388  0.35459573  0.17103069  1  0  0.109777  0  3.643294  0  0  0.077192  0  3.894987  0  0  0.084555  0  3.908749  0  0  0.069978  0.072482  0  3.884947  0
+C  C64  1  0.65704539  0.70470382  0.92159235  1  0  0.074764  0  3.718734  0  0  0.052745  0  3.980302  0  0  0.0544  0  3.997303  0  0  0.058723  0.051516  0  3.968953  0
+C  C65  1  0.34295905  0.29529587  0.07840817  1  0  0.074974  0  3.718701  0  0  0.052906  0  3.980315  0  0  0.054566  0  3.997314  0  0  0.058769  0.051676  0  3.968961  0
+C  C66  1  0.47796113  0.65358993  0.85378364  1  0  0.145422  0  3.788311  0  0  0.151065  0  4.029543  0  0  0.15227  0  4.052732  0  0  0.113252  0.149735  0  4.01447  0
+C  C67  1  0.52204099  0.34641936  0.14621071  1  0  0.145541  0  3.788182  0  0  0.151225  0  4.029393  0  0  0.152431  0  4.05258  0  0  0.113277  0.149898  0  4.014306  0
+C  C68  1  0.33346969  0.65556651  0.86389806  1  0  -0.128849  0  3.705315  0  0  -0.150242  0  3.954033  0  0  -0.153749  0  3.976214  0  0  -0.080292  -0.147779  0  3.9392  0
+C  C69  1  0.66653247  0.34444172  0.13610061  1  0  -0.12898  0  3.705654  0  0  -0.15035  0  3.954377  0  0  -0.153856  0  3.976557  0  0  -0.080364  -0.147875  0  3.939521  0
+C  C70  1  0.28714992  0.59601747  0.78643536  1  0  -0.049079  0  3.749833  0  0  -0.065266  0  4.003314  0  0  -0.068532  0  4.027992  0  0  -0.079482  -0.063098  0  3.986407  0
+C  C71  1  0.71284924  0.40398542  0.21356828  1  0  -0.049155  0  3.750125  0  0  -0.065349  0  4.003595  0  0  -0.068612  0  4.028274  0  0  -0.079499  -0.06319  0  3.986687  0
+C  C72  1  0.38298451  0.53248778  0.69659165  1  0  -0.039844  0  3.723376  0  0  -0.056184  0  3.976796  0  0  -0.058504  0  4.001408  0  0  -0.078811  -0.054335  0  3.959878  0
+C  C73  1  0.61701671  0.46751618  0.30341194  1  0  -0.039683  0  3.723343  0  0  -0.05599  0  3.976717  0  0  -0.058324  0  4.001328  0  0  -0.078721  -0.05413  0  3.959791  0
+C  C74  1  0.52442879  0.52937844  0.68375864  1  0  -0.138358  0  3.691986  0  0  -0.158743  0  3.941111  0  0  -0.163204  0  3.961677  0  0  -0.083694  -0.155514  0  3.927049  0
+C  C75  1  0.47556923  0.47062764  0.31623816  1  0  -0.13851  0  3.692048  0  0  -0.158874  0  3.941175  0  0  -0.163336  0  3.961746  0  0  -0.083783  -0.155648  0  3.927123  0
+C  C76  1  0.57470558  0.59025120  0.76141983  1  0  0.16929  0  3.747795  0  0  0.166086  0  3.984527  0  0  0.170056  0  4.007847  0  0  0.115938  0.16333  0  3.968984  0
+C  C77  1  0.42529549  0.40975808  0.23857384  1  0  0.169358  0  3.747832  0  0  0.166072  0  3.984639  0  0  0.170036  0  4.007965  0  0  0.11599  0.163316  0  3.969108  0
+N  N78  1  0.71495140  0.58987657  0.75003514  1  0  -0.308105  0  3.217608  0  0  -0.234294  0  3.487255  0  0  -0.251464  0  3.50044  0  0  -0.300921  -0.222362  0  3.477807  0
+N  N79  1  0.28505183  0.41012952  0.24996020  1  0  -0.308021  0  3.217414  0  0  -0.234192  0  3.487082  0  0  -0.251356  0  3.500267  0  0  -0.300875  -0.222269  0  3.477651  0
+N  N80  1  0.52164736  0.71050771  0.93344423  1  0  -0.276202  0  3.024141  0  0  -0.250004  0  3.288777  0  0  -0.255712  0  3.302808  0  0  -0.289466  -0.245692  0  3.279199  0
+N  N81  1  0.47835488  0.28949625  0.06655128  1  0  -0.276398  0  3.023956  0  0  -0.250195  0  3.288607  0  0  -0.255907  0  3.302632  0  0  -0.289565  -0.245871  0  3.27901  0
+O  O82  1  0.01005072  0.67827177  0.56923855  1  0  -0.648013  0  2.111667  0  0  -0.582212  0  2.382403  0  0  -0.611601  0  2.370163  0  0  -0.313572  -0.561467  0  2.389824  0
+O  O83  1  0.98995883  0.32173220  0.43075976  1  0  -0.64847  0  2.110164  0  0  -0.582709  0  2.38096  0  0  -0.612108  0  2.368717  0  0  -0.313864  -0.561953  0  2.388396  0
+O  O84  1  0.19895190  0.65188464  0.39555917  1  0  -0.634866  0  2.084137  0  0  -0.564754  0  2.346128  0  0  -0.593609  0  2.332414  0  0  -0.312625  -0.544526  0  2.355423  0
+O  O85  1  0.80104193  0.34812036  0.60442562  1  0  -0.634693  0  2.08509  0  0  -0.564535  0  2.347063  0  0  -0.593381  0  2.333341  0  0  -0.312554  -0.544302  0  2.356361  0
+O  O86  1  0.97885061  0.38460335  0.76232017  1  0  -0.629914  0  2.050252  0  0  -0.566343  0  2.308056  0  0  -0.594741  0  2.295113  0  0  -0.318643  -0.546492  0  2.315971  0
+O  O87  1  0.02115737  0.61537607  0.23766714  1  0  -0.630011  0  2.049187  0  0  -0.56642  0  2.306997  0  0  -0.594824  0  2.294051  0  0  -0.318732  -0.546564  0  2.314919  0
+O  O88  1  0.17150236  0.35603908  0.59301848  1  0  -0.649477  0  2.069196  0  0  -0.584264  0  2.339862  0  0  -0.612584  0  2.32581  0  0  -0.318872  -0.5643  0  2.349346  0
+O  O89  1  0.82851040  0.64395955  0.40696454  1  0  -0.649146  0  2.069812  0  0  -0.583916  0  2.340538  0  0  -0.612233  0  2.326483  0  0  -0.318699  -0.563952  0  2.350017  0

qmof_database/relaxed_structures/qmof-ada4011.cif

@@ -0,0 +1,153 @@
+# generated using pymatgen
+data_Mg2H9C18N4O6F
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   6.73424387
+_cell_length_b   28.59693075
+_cell_length_c   28.60093381
+_cell_angle_alpha   119.38663313
+_cell_angle_beta   94.52812742
+_cell_angle_gamma   94.47124187
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Mg2H9C18N4O6F
+_chemical_formula_sum   'Mg6 H27 C54 N12 O18 F3'
+_cell_volume   4740.86119645
+_cell_formula_units_Z   3
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Mg  Mg0  1  0.98973620  0.37560573  0.69555796  1  1.683175  0  0.906233  1.413092  0  1.329625  0
+Mg  Mg1  1  0.55835902  0.69900052  0.37365922  1  1.682672  0  0.900139  1.404178  0  1.3353  0
+Mg  Mg2  1  0.29458036  0.30447675  0.68007277  1  1.683069  0  0.906175  1.412061  0  1.331054  0
+Mg  Mg3  1  0.18493581  0.62631895  0.32531984  1  1.683776  0  0.899987  1.404602  0  1.334386  0
+Mg  Mg4  1  0.61431042  0.31991926  0.62442778  1  1.684047  0  0.905925  1.412051  0  1.330934  0
+Mg  Mg5  1  0.85933924  0.67465449  0.30099830  1  1.683014  0  0.900066  1.403924  0  1.334968  0
+H  H6  1  0.70493775  0.49058129  0.56003530  1  0.444781  0  0.321717  0.274217  0  0.931635  0
+H  H7  1  0.68737273  0.43656679  0.59752790  1  0.059953  0  0.108853  0.134803  0  0.993012  0
+H  H8  1  0.31127130  0.36810979  0.52419427  1  0.099394  0  0.105091  0.109321  0  0.997803  0
+H  H9  1  0.14035298  0.42537805  0.49476338  1  0.129227  0  0.095965  0.110677  0  1.068146  0
+H  H10  1  0.33410815  0.48292562  0.44687343  1  0.468271  0  0.326489  0.277897  0  0.92114  0
+H  H11  1  0.21941305  0.60033740  0.43220534  1  0.117097  0  0.107059  0.137817  0  1.045449  0
+H  H12  1  0.84835366  0.52365884  0.37186964  1  0.094691  0  0.106305  0.113383  0  0.991598  0
+H  H13  1  0.62399627  0.48343303  0.41150510  1  0.019443  0  0.095064  0.104624  0  1.012551  0
+H  H14  1  0.85034728  0.63028900  0.52821080  1  0.09994  0  0.129867  0.118556  0  0.947038  0
+H  H15  1  0.14468772  0.43990021  0.93032444  1  0.479031  0  0.321358  0.273519  0  0.931286  0
+H  H16  1  0.09013246  0.40245911  0.83889251  1  0.064796  0  0.108527  0.134477  0  0.99327  0
+H  H17  1  0.78734633  0.47596559  0.84410506  1  0.099923  0  0.105542  0.109409  0  0.997836  0
+H  H18  1  0.64561102  0.50529259  0.93069414  1  0.120501  0  0.096122  0.110739  0  1.068194  0
+H  H19  1  0.88645456  0.55316719  0.03608366  1  0.452108  0  0.326506  0.27842  0  0.920868  0
+H  H20  1  0.78688571  0.56785318  0.16817583  1  0.116396  0  0.10732  0.137998  0  1.045709  0
+H  H21  1  0.47587800  0.62812997  0.15175413  1  0.104483  0  0.106228  0.113446  0  0.991095  0
+H  H22  1  0.21146800  0.58858588  0.07194570  1  0.018916  0  0.094914  0.104419  0  1.013504  0
+H  H23  1  0.32153849  0.47177944  0.10196275  1  0.102599  0  0.129664  0.11856  0  0.946374  0
+H  H24  1  0.21441148  0.06969282  0.50951465  1  0.461165  0  0.321534  0.273613  0  0.931284  0
+H  H25  1  0.25150697  0.16109018  0.56351435  1  0.071914  0  0.108483  0.134455  0  0.99304  0
+H  H26  1  0.94380212  0.15583190  0.63175392  1  0.085136  0  0.105089  0.108689  0  0.998281  0
+H  H27  1  0.71544458  0.06923335  0.57449147  1  0.124577  0  0.095986  0.110639  0  1.068076  0
+H  H28  1  0.85073573  0.96393330  0.51708648  1  0.462236  0  0.326958  0.278237  0  0.920946  0
+H  H29  1  0.61834540  0.83186492  0.39977043  1  0.127948  0  0.107156  0.138301  0  1.045276  0
+H  H30  1  0.32409801  0.84809221  0.47629737  1  0.115279  0  0.106421  0.113619  0  0.991087  0
+H  H31  1  0.13988526  0.92800253  0.51656540  1  0.030719  0  0.095092  0.10418  0  1.012765  0
+H  H32  1  0.21977750  0.89793481  0.36972945  1  0.09252  0  0.129851  0.118409  0  0.946882  0
+C  C33  1  0.82342809  0.55825402  0.53433667  1  0.511461  0  0.071885  0.054272  0  4.095087  0
+C  C34  1  0.90403759  0.50976144  0.52132566  1  1.004978  0  0.226813  0.305939  0  4.159106  0
+C  C35  1  0.90925001  0.43741325  0.54665232  1  0.287291  0  0.10382  0.284645  0  4.03604  0
+C  C36  1  0.82433864  0.42161781  0.58083856  1  0.015199  0  -0.119849  -0.338858  0  3.923238  0
+C  C37  1  0.91682756  0.38863334  0.59724336  1  0.582881  0  0.094118  0.387671  0  4.104458  0
+C  C38  1  0.10257957  0.37121594  0.57790959  1  -0.015374  0  -0.051594  -0.232532  0  3.991542  0
+C  C39  1  0.17384517  0.38365990  0.53982623  1  -0.08266  0  -0.086487  -0.049004  0  4.0466  0
+C  C40  1  0.08064824  0.41550387  0.52337065  1  0.011318  0  -0.122249  -0.227311  0  4.013449  0
+C  C41  1  0.23186430  0.34486002  0.59886541  1  1.496133  0  0.231125  0.673228  0  4.139177  0
+C  C42  1  0.13243888  0.53379368  0.47866088  1  1.561624  0  0.341112  0.497637  0  4.105417  0
+C  C43  1  0.40816762  0.54049016  0.42599839  1  0.308024  0  0.100585  0.279224  0  4.073544  0
+C  C44  1  0.35652677  0.58322866  0.41911954  1  0.044672  0  -0.120441  -0.325434  0  3.919727  0
+C  C45  1  0.47744411  0.60440783  0.39414116  1  0.565825  0  0.095126  0.382994  0  4.091322  0
+C  C46  1  0.66323287  0.58376873  0.37859523  1  0.047411  0  -0.050253  -0.23064  0  3.974842  0
+C  C47  1  0.70872115  0.53965511  0.38489427  1  -0.084073  0  -0.087454  -0.043712  0  4.046493  0
+C  C48  1  0.58449262  0.51753620  0.40715101  1  0.024165  0  -0.124814  -0.252175  0  4.058974  0
+C  C49  1  0.80830886  0.60575541  0.35629269  1  1.474432  0  0.231929  0.671857  0  4.131735  0
+C  C50  1  0.90955304  0.59248535  0.51841216  1  0.570067  0  0.045559  0.021649  0  4.066636  0
+C  C51  1  0.28853240  0.46565757  0.02381136  1  0.542004  0  0.072471  0.055659  0  4.091801  0
+C  C52  1  0.38220180  0.47868004  0.98836532  1  1.044408  0  0.226185  0.304935  0  4.158002  0
+C  C53  1  0.36275472  0.45332901  0.89072352  1  0.250529  0  0.104678  0.285548  0  4.036062  0
+C  C54  1  0.24387092  0.41915172  0.84070809  1  0.012942  0  -0.119964  -0.339625  0  3.92464  0
+C  C55  1  0.32006057  0.40279023  0.79138727  1  0.631465  0  0.094201  0.3884  0  4.104017  0
+C  C56  1  0.52513804  0.42215590  0.79336434  1  -0.00764  0  -0.051166  -0.231405  0  3.989362  0
+C  C57  1  0.63436661  0.46024409  0.84393777  1  -0.072056  0  -0.087295  -0.049772  0  4.046885  0
+C  C58  1  0.55750569  0.47664536  0.89218899  1  0.006771  0  -0.122302  -0.226947  0  4.015042  0
+C  C59  1  0.63338328  0.40122291  0.74607316  1  1.500967  0  0.232314  0.673442  0  4.138592  0
+C  C60  1  0.65304294  0.52142967  0.05515787  1  1.558996  0  0.341542  0.497707  0  4.10305  0
+C  C61  1  0.98142613  0.57413162  0.11453962  1  0.299792  0  0.100939  0.279989  0  4.073142  0
+C  C62  1  0.93693039  0.58098007  0.16414957  1  0.037022  0  -0.121118  -0.326693  0  3.920837  0
+C  C63  1  0.08303058  0.60592744  0.21027527  1  0.579272  0  0.095938  0.384491  0  4.090676  0
+C  C64  1  0.28427275  0.62147352  0.20517109  1  0.009403  0  -0.050213  -0.230628  0  3.974616  0
+C  C65  1  0.32325216  0.61517377  0.15475600  1  -0.022274  0  -0.087938  -0.044581  0  4.045382  0
+C  C66  1  0.17654296  0.59297315  0.11041497  1  -0.012577  0  -0.124221  -0.251543  0  4.058106  0
+C  C67  1  0.45180587  0.64373874  0.24945127  1  1.473251  0  0.231807  0.67221  0  4.131548  0
+C  C68  1  0.39052976  0.48160939  0.07399244  1  0.496728  0  0.045936  0.021901  0  4.065655  0
+C  C69  1  0.26465857  0.97612438  0.44174708  1  0.480299  0  0.072229  0.054261  0  4.093289  0
+C  C70  1  0.39380349  0.01159600  0.49022567  1  1.01777  0  0.226927  0.305532  0  4.159016  0
+C  C71  1  0.47235153  0.10922000  0.56251920  1  0.300022  0  0.103634  0.284858  0  4.035389  0
+C  C72  1  0.40349114  0.15925174  0.57837016  1  -0.031717  0  -0.119092  -0.338987  0  3.923957  0
+C  C73  1  0.52902798  0.20858624  0.61133627  1  0.616532  0  0.093761  0.387435  0  4.104976  0
+C  C74  1  0.73227260  0.20658480  0.62869558  1  -0.049463  0  -0.051569  -0.231243  0  3.990776  0
+C  C75  1  0.79089203  0.15600174  0.61619361  1  -0.017784  0  -0.086039  -0.048083  0  4.047273  0
+C  C76  1  0.66574406  0.10775059  0.58435087  1  0.017656  0  -0.12304  -0.228265  0  4.013987  0
+C  C77  1  0.88774590  0.25390119  0.65511440  1  1.483915  0  0.232156  0.672674  0  4.140362  0
+C  C78  1  0.59808019  0.94484548  0.46625270  1  1.569669  0  0.341206  0.498193  0  4.104124  0
+C  C79  1  0.86695770  0.88543746  0.45958861  1  0.32683  0  0.100315  0.279723  0  4.072206  0
+C  C80  1  0.77253040  0.83585328  0.41687364  1  0.021526  0  -0.120669  -0.326924  0  3.921074  0
+C  C81  1  0.87238092  0.78968055  0.39566240  1  0.570948  0  0.095389  0.383779  0  4.091182  0
+C  C82  1  0.07876807  0.79473702  0.41629631  1  -0.010392  0  -0.05069  -0.231675  0  3.97529  0
+C  C83  1  0.16837786  0.84514720  0.46038106  1  -0.016299  0  -0.087334  -0.043664  0  4.046376  0
+C  C84  1  0.06628770  0.88953588  0.48252048  1  -0.030772  0  -0.124452  -0.251066  0  4.058301  0
+C  C85  1  0.20212887  0.75049391  0.39427595  1  1.499114  0  0.232264  0.672564  0  4.130014  0
+C  C86  1  0.31661877  0.92594253  0.40754651  1  0.579049  0  0.045547  0.022666  0  4.065867  0
+N  N87  1  0.82142768  0.47629900  0.53876071  1  -1.211512  0  -0.392724  -0.336138  0  3.550168  0
+N  N88  1  0.05790357  0.49775186  0.49269416  1  -1.230408  0  -0.332293  -0.456549  0  3.274855  0
+N  N89  1  0.29271514  0.51754774  0.44981416  1  -1.267952  0  -0.390445  -0.368908  0  3.567206  0
+N  N90  1  0.06747416  0.58096156  0.49038309  1  -1.178897  0  -0.324558  -0.358824  0  3.275793  0
+N  N91  1  0.28246291  0.46120406  0.93742988  1  -1.246524  0  -0.392119  -0.335224  0  3.549419  0
+N  N92  1  0.56455472  0.50736296  0.00505659  1  -1.217419  0  -0.33265  -0.457015  0  3.273735  0
+N  N93  1  0.84210166  0.55029692  0.06777911  1  -1.260563  0  -0.390588  -0.369185  0  3.566297  0
+N  N94  1  0.57636705  0.50969409  0.09057240  1  -1.192458  0  -0.324844  -0.359538  0  3.274321  0
+N  N95  1  0.34512785  0.06254686  0.52369204  1  -1.225109  0  -0.39214  -0.335033  0  3.548656  0
+N  N96  1  0.55957752  0.99493586  0.50225079  1  -1.22768  0  -0.332392  -0.456802  0  3.275834  0
+N  N97  1  0.77455167  0.93223388  0.48252749  1  -1.285844  0  -0.390589  -0.36922  0  3.564624  0
+N  N98  1  0.48601010  0.90940485  0.41909545  1  -1.169509  0  -0.325193  -0.36032  0  3.276188  0
+O  O99  1  0.39403870  0.32940287  0.57954620  1  -1.241943  0  -0.364071  -0.649293  0  2.141512  0
+O  O100  1  0.18274994  0.34019163  0.63952096  1  -1.296378  0  -0.406434  -0.775185  0  2.421663  0
+O  O101  1  0.83224000  0.37651991  0.63159208  1  -1.306549  0  -0.448102  -0.782565  0  2.308451  0
+O  O102  1  0.97089241  0.58566775  0.34272493  1  -1.241306  0  -0.357204  -0.640429  0  2.14738  0
+O  O103  1  0.77105302  0.64721527  0.35139107  1  -1.302058  0  -0.406187  -0.779319  0  2.399972  0
+O  O104  1  0.40843257  0.64264183  0.38544466  1  -1.311854  0  -0.450176  -0.772218  0  2.30313  0
+O  O105  1  0.81487535  0.42058273  0.74996466  1  -1.24523  0  -0.364433  -0.649221  0  2.141441  0
+O  O106  1  0.54368412  0.36053974  0.70074076  1  -1.307119  0  -0.406966  -0.775622  0  2.420873  0
+O  O107  1  0.20116817  0.36846087  0.74490536  1  -1.310361  0  -0.448569  -0.783567  0  2.309475  0
+O  O108  1  0.62785737  0.65731286  0.24292428  1  -1.235181  0  -0.357367  -0.640298  0  2.147546  0
+O  O109  1  0.41970701  0.64858718  0.29579742  1  -1.300686  0  -0.405769  -0.779744  0  2.399057  0
+O  O110  1  0.02298107  0.61457832  0.25719133  1  -1.307156  0  -0.450686  -0.77298  0  2.302992  0
+O  O111  1  0.06544003  0.25000596  0.67055628  1  -1.247041  0  -0.364737  -0.648668  0  2.140502  0
+O  O112  1  0.84309235  0.29925881  0.65986754  1  -1.297331  0  -0.406504  -0.77525  0  2.42236  0
+O  O113  1  0.45648925  0.25506553  0.62351993  1  -1.312767  0  -0.448267  -0.782854  0  2.309971  0
+O  O114  1  0.38485531  0.75705301  0.41436829  1  -1.242959  0  -0.358085  -0.641081  0  2.146859  0
+O  O115  1  0.12375137  0.70414742  0.35278275  1  -1.311873  0  -0.405539  -0.779268  0  2.398765  0
+O  O116  1  0.76534106  0.74277878  0.35736641  1  -1.313964  0  -0.450377  -0.772026  0  2.303026  0
+F  F117  1  0.66289462  0.57016871  0.56304837  1  -0.630771  0  -0.109338  -0.137924  0  1.337065  0
+F  F118  1  0.09934007  0.43688938  0.00693774  1  -0.632589  0  -0.110046  -0.138624  0  1.334359  0
+F  F119  1  0.09226542  0.99295707  0.42980377  1  -0.633083  0  -0.109561  -0.137753  0  1.335256  0

qmof_database/relaxed_structures/qmof-b050ede.cif

@@ -0,0 +1,261 @@
+# generated using pymatgen
+data_Al3H31C42(S3O16)2
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   13.85157179
+_cell_length_b   13.98626375
+_cell_length_c   27.03590133
+_cell_angle_alpha   90.18515447
+_cell_angle_beta   90.31512274
+_cell_angle_gamma   119.78405495
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Al3H31C42(S3O16)2
+_chemical_formula_sum   'Al6 H62 C84 S12 O64'
+_cell_volume   4545.65377953
+_cell_formula_units_Z   2
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ _atom_site_pbe_bader_charge
+ _atom_site_pbe_bader_spin_density
+ _atom_site_pbe_cm5_charge
+ _atom_site_pbe_ddec_charge
+ _atom_site_pbe_ddec_spin_density
+ _atom_site_pbe_ddec_sum_bond_order
+ _atom_site_pbe_magmom
+Al  Al0  1  0.36340766  0.53760894  0.49632571  1  2.501933  0  0.398761  1.685498  0  2.564222  0
+Al  Al1  1  0.19565105  0.63314731  0.49761513  1  2.481537  0  0.507364  1.658197  0  2.507655  0
+Al  Al2  1  0.43875254  0.79531879  0.49841877  1  2.48056  0  0.505106  1.658131  0  2.520285  0
+Al  Al3  1  0.88925345  0.04681612  0.98643365  1  2.501488  0  0.396157  1.686091  0  2.560605  0
+Al  Al4  1  0.14272706  0.10092998  0.98561373  1  2.485364  0  0.507588  1.658379  0  2.510318  0
+Al  Al5  1  0.96513224  0.86395021  0.98568047  1  2.481818  0  0.503539  1.658292  0  2.518821  0
+H  H6  1  0.27598248  0.79405736  0.18737498  1  0.186421  0  0.121601  0.139903  0  1.019407  0
+H  H7  1  0.09357636  0.71787693  0.78293953  1  0.066337  0  0.10533  0.104769  0  0.999615  0
+H  H8  1  0.64382997  0.90922226  0.77931700  1  0.068062  0  0.103316  0.101819  0  1.003415  0
+H  H9  1  0.28733829  0.37457233  0.77897067  1  0.060078  0  0.102686  0.101705  0  1.003994  0
+H  H10  1  0.40302194  0.99314310  0.71751513  1  0.05479  0  0.103587  0.101449  0  1.002786  0
+H  H11  1  0.60754115  0.59954643  0.71390493  1  0.05178  0  0.101263  0.099262  0  1.006329  0
+H  H12  1  0.00895475  0.41881782  0.72183387  1  0.057103  0  0.099462  0.09766  0  1.008368  0
+H  H13  1  0.31957135  0.06601001  0.76651542  1  0.044585  0  0.105011  0.104603  0  0.999814  0
+H  H14  1  0.76550405  0.68092296  0.76292308  1  0.071022  0  0.101826  0.10031  0  1.005454  0
+H  H15  1  0.93588556  0.26024052  0.76898289  1  0.02619  0  0.101632  0.100256  0  1.003957  0
+H  H16  1  0.28731757  0.09663191  0.85400506  1  0.112206  0  0.111451  0.1145  0  0.992248  0
+H  H17  1  0.52490403  0.73330073  0.18046006  1  0.183249  0  0.1228  0.143089  0  1.025049  0
+H  H18  1  0.82913689  0.71410103  0.85095932  1  0.08221  0  0.107757  0.109573  0  0.999428  0
+H  H19  1  0.91291204  0.19108102  0.85555649  1  0.101307  0  0.113446  0.118911  0  0.991144  0
+H  H20  1  0.05721433  0.74599674  0.70159499  1  0.0669  0  0.104257  0.10293  0  1.00099  0
+H  H21  1  0.70864810  0.94373717  0.70012166  1  0.058344  0  0.102545  0.10073  0  1.003946  0
+H  H22  1  0.24670655  0.30973960  0.69825159  1  0.067942  0  0.102637  0.100686  0  1.002979  0
+H  H23  1  0.09133954  0.71384189  0.61451772  1  0.115389  0  0.114864  0.117993  0  0.988212  0
+H  H24  1  0.63542165  0.90950683  0.61356915  1  0.095424  0  0.112061  0.115389  0  0.99197  0
+H  H25  1  0.27181016  0.37727272  0.61133316  1  0.138969  0  0.122678  0.133422  0  0.976248  0
+H  H26  1  0.27055385  0.06452205  0.29555103  1  0.126517  0  0.118262  0.122587  0  1.014804  0
+H  H27  1  0.78408244  0.72819893  0.29510069  1  0.179398  0  0.118296  0.130665  0  1.033242  0
+H  H28  1  0.22145475  0.49089248  0.18439545  1  0.163365  0  0.120735  0.138635  0  1.009579  0
+H  H29  1  0.93126900  0.22537244  0.28600693  1  0.138037  0  0.117759  0.115108  0  1.045184  0
+H  H30  1  0.14271186  0.76195629  0.28101834  1  0.088394  0  0.129407  0.136207  0  0.94224  0
+H  H31  1  0.61264799  0.86252789  0.26818585  1  0.103858  0  0.126604  0.136448  0  0.944669  0
+H  H32  1  0.24105504  0.39567817  0.27841167  1  0.116497  0  0.128179  0.138512  0  0.939038  0
+H  H33  1  0.10387764  0.78431307  0.20014063  1  0.145376  0  0.11309  0.140093  0  0.9676  0
+H  H34  1  0.70249840  0.90214726  0.19241158  1  0.104129  0  0.116593  0.142547  0  0.95214  0
+H  H35  1  0.21636390  0.31398415  0.20085835  1  0.142861  0  0.111734  0.140109  0  0.971455  0
+H  H36  1  0.57532543  0.07144906  0.19716636  1  0.696851  0  0.330037  0.414145  0  0.894761  0
+H  H37  1  0.47775018  0.42672643  0.19390816  1  0.672992  0  0.327267  0.41139  0  0.902544  0
+H  H38  1  0.94258979  0.50931215  0.18377335  1  0.688434  0  0.32241  0.404522  0  0.92275  0
+H  H39  1  0.09627273  0.90351551  0.21484655  1  0.076835  0  0.103017  0.117078  0  0.995701  0
+H  H40  1  0.32855019  0.79333827  0.26911271  1  0.065562  0  0.103647  0.114858  0  0.969532  0
+H  H41  1  0.45852259  0.67943749  0.25997452  1  0.02889  0  0.102636  0.114542  0  0.968598  0
+H  H42  1  0.21373786  0.54741820  0.26490302  1  0.051035  0  0.103199  0.115126  0  0.969199  0
+H  H43  1  0.06001094  0.74999011  0.87005759  1  0.095429  0  0.113752  0.117057  0  0.985338  0
+H  H44  1  0.71049587  0.94362072  0.86695308  1  0.104851  0  0.114028  0.117024  0  0.989871  0
+H  H45  1  0.26250138  0.30287119  0.86502359  1  0.09098  0  0.109382  0.112034  0  0.992271  0
+H  H46  1  0.44184641  0.92960883  0.26573140  1  0.145011  0  0.105282  0.124197  0  1.019099  0
+H  H47  1  0.48177987  0.56572227  0.25904823  1  0.130002  0  0.103566  0.121601  0  1.027228  0
+H  H48  1  0.07821335  0.52769198  0.25573952  1  0.119288  0  0.104874  0.124984  0  1.020373  0
+H  H49  1  0.61731932  0.17376227  0.29107161  1  0.69077  0  0.325461  0.412587  0  0.904431  0
+H  H50  1  0.81580591  0.89091484  0.21554325  1  0.069064  0  0.103089  0.110967  0  0.986751  0
+H  H51  1  0.53116776  0.38987080  0.29933429  1  0.681003  0  0.329968  0.419028  0  0.891334  0
+H  H52  1  0.83965106  0.47579014  0.28883170  1  0.694139  0  0.331699  0.425231  0  0.887494  0
+H  H53  1  0.42859673  0.08750400  0.12174483  1  0.669537  0  0.325239  0.396914  0  0.916729  0
+H  H54  1  0.65873586  0.56329832  0.12121214  1  0.666849  0  0.323629  0.396594  0  0.918297  0
+H  H55  1  0.93547961  0.34990438  0.10749781  1  0.674036  0  0.328794  0.398932  0  0.905437  0
+H  H56  1  0.25105072  0.08096433  0.21540734  1  0.112869  0  0.119906  0.13079  0  0.971195  0
+H  H57  1  0.82548132  0.73569591  0.21609151  1  0.104771  0  0.120786  0.128347  0  0.963999  0
+H  H58  1  0.92264840  0.18657918  0.20665627  1  0.070168  0  0.11979  0.129807  0  0.972116  0
+H  H59  1  0.95659114  0.92252132  0.30218949  1  0.658859  0  0.307617  0.370036  0  0.981012  0
+H  H60  1  0.92363368  0.08630599  0.29729412  1  0.661427  0  0.30949  0.371773  0  0.98031  0
+H  H61  1  0.08737662  0.19924169  0.21628250  1  0.081766  0  0.101898  0.108634  0  0.989655  0
+H  H62  1  0.11338701  0.07069880  0.28799096  1  0.6647  0  0.309784  0.367429  0  0.974094  0
+H  H63  1  0.43597248  0.95957195  0.63052449  1  0.086417  0  0.112636  0.115844  0  0.987976  0
+H  H64  1  0.53501281  0.56691826  0.62697413  1  0.115234  0  0.116581  0.122321  0  0.983286  0
+H  H65  1  0.03514068  0.48604967  0.63491389  1  0.10754  0  0.107051  0.108729  0  0.997983  0
+H  H66  1  0.42721394  0.41893558  0.46908618  1  0.582417  0  0.297561  0.394591  0  0.905954  0
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+O  O202  1  0.89910606  0.45416700  0.28522177  1  -1.265928  0  -0.342977  -0.527262  0  2.262202  0
+O  O203  1  0.41457711  0.26239846  0.19712282  1  -1.289821  0  -0.297646  -0.500601  0  2.249857  0
+O  O204  1  0.53345872  0.17337049  0.20136734  1  -1.297001  0  -0.299858  -0.549444  0  2.300214  0
+O  O205  1  0.40854556  0.14536042  0.13136913  1  -1.233447  0  -0.335887  -0.498954  0  2.239533  0
+O  O206  1  0.83027272  0.56249103  0.20404246  1  -1.293733  0  -0.294788  -0.494282  0  2.270208  0
+O  O207  1  0.62129135  0.46107189  0.20224020  1  -1.317675  0  -0.305608  -0.557417  0  2.299969  0
+O  O208  1  0.16033709  0.19776387  0.03737630  1  -1.242565  0  -0.236809  -0.596621  0  2.227727  0
+O  O209  1  0.73337975  0.57642627  0.13350350  1  -1.238837  0  -0.33859  -0.501134  0  2.230402  0
+O  O210  1  0.74322882  0.17215520  0.17966168  1  -1.30001  0  -0.298457  -0.500303  0  2.236041  0
+O  O211  1  0.83861340  0.37801508  0.18110042  1  -1.303235  0  -0.303749  -0.553602  0  2.328836  0
+O  O212  1  0.87422652  0.27455180  0.11706349  1  -1.235024  0  -0.322935  -0.477713  0  2.248514  0
+O  O213  1  0.96289169  0.74562737  0.31041310  1  -1.275688  0  -0.295982  -0.498311  0  2.139775  0
+O  O214  1  0.10781568  0.90059443  0.36209194  1  -1.255293  0  -0.274181  -0.468098  0  2.13443  0
+O  O215  1  0.03154367  0.93857524  0.28621554  1  -1.219119  0  -0.374921  -0.590732  0  2.25482  0
+O  O216  1  0.72387943  0.96546466  0.34858053  1  -1.249256  0  -0.273229  -0.468108  0  2.11076  0
+O  O217  1  0.84951968  0.89132230  0.32900820  1  -1.294382  0  -0.304605  -0.542686  0  2.242089  0
+O  O218  1  0.85297580  0.03536352  0.27691571  1  -1.269232  0  -0.366008  -0.549286  0  2.231745  0
+O  O219  1  0.05464140  0.86194827  0.03952768  1  -1.23404  0  -0.222178  -0.578959  0  2.237154  0
+O  O220  1  0.22078087  0.27900383  0.35555618  1  -1.241722  0  -0.260144  -0.451131  0  2.120475  0
+O  O221  1  0.02279825  0.15945605  0.33034579  1  -1.304282  0  -0.307259  -0.549201  0  2.238774  0
+O  O222  1  0.17066130  0.15191151  0.28405847  1  -1.26424  0  -0.360791  -0.53858  0  2.268262  0
+O  O223  1  0.47681871  0.61738644  0.44670882  1  -1.221693  0  -0.203745  -0.560147  0  2.304863  0
+O  O224  1  0.11788918  0.52043113  0.45303876  1  -1.24428  0  -0.239277  -0.598697  0  2.213334  0
+O  O225  1  0.38772117  0.86672250  0.45604455  1  -1.240206  0  -0.222663  -0.580166  0  2.237327  0
+O  O226  1  0.38748749  0.42616885  0.49683366  1  -1.370173  0  -0.575311  -0.999036  0  1.784942  0
+O  O227  1  0.79021382  0.08994449  0.98850819  1  -1.345822  0  -0.575275  -0.988726  0  1.799626  0

qmof_database/relaxed_structures/qmof-b46c893.cif

@@ -0,0 +1,191 @@
+# generated using pymatgen
+data_MnH28C32N3O9F
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.18067721
+_cell_length_b   12.10006096
+_cell_length_c   13.61638421
+_cell_angle_alpha   63.63540688
+_cell_angle_beta   72.14045009
+_cell_angle_gamma   83.10469132
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   MnH28C32N3O9F
+_chemical_formula_sum   'Mn2 H56 C64 N6 O18 F2'
+_cell_volume   1430.21208896
+_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  0.91774550  0.18472460  0.90003039  1  1.232282  4.767667  1.825912  4.657  1.102191  4.668774  2.329401  4.493  1.151126  4.731567  2.253931  4.579  0.610314  1.071733  4.584707  2.38336  4.385
+Mn  Mn1  1  0.08225196  0.81528401  0.09997127  1  1.232248  4.767717  1.825959  4.657  1.102157  4.668823  2.329447  4.493  1.151083  4.731619  2.253985  4.579  0.610324  1.071708  4.584744  2.383395  4.385
+H  H2  1  0.92077505  0.21406333  0.57578968  1  0.133105  -0.000159  0.94353  0.0  0.14042  -0.00011  1.008847  0.0  0.143977  -0.000136  1.006099  0.0  0.113475  0.137927  -8.1e-05  1.010685  0.0
+H  H3  1  0.07922668  0.78594135  0.42420237  1  0.133083  -0.000173  0.94348  0.0  0.140368  -0.000109  1.008827  0.0  0.143924  -0.000135  1.006083  0.0  0.113475  0.137877  -8.1e-05  1.010665  0.0
+H  H4  1  0.27783869  0.51158230  0.25434808  1  0.137095  -0.000105  0.951711  0.0  0.147934  -0.000149  1.010471  0.0  0.15186  -0.000158  1.008611  0.0  0.118699  0.144993  -0.000141  1.012029  0.0
+H  H5  1  0.72215876  0.48841876  0.74564636  1  0.137155  -9.1e-05  0.951645  0.0  0.148001  -0.000149  1.010427  0.0  0.151927  -0.000158  1.008567  0.0  0.118692  0.14506  -0.000141  1.011983  0.0
+H  H6  1  0.27846560  0.56008097  0.57584066  1  0.104032  -7.2e-05  0.936529  0.0  0.113651  5e-06  0.998125  0.0  0.117527  -1.1e-05  0.99316  0.0  0.129861  0.110981  2.2e-05  1.001606  0.0
+H  H7  1  0.72152753  0.43991555  0.42415655  1  0.104119  -6.9e-05  0.936424  0.0  0.113682  5e-06  0.998082  0.0  0.117557  -1.1e-05  0.993121  0.0  0.129912  0.111025  2.2e-05  1.001567  0.0
+H  H8  1  0.27489261  0.68009137  0.30916302  1  0.086312  -0.000298  0.958162  0.0  0.095822  -0.000217  1.018931  0.0  0.097065  -0.000285  1.019157  0.0  0.118614  0.094441  -0.000152  1.019298  0.0
+H  H9  1  0.72511081  0.31990594  0.69083386  1  0.086372  -0.000291  0.958038  0.0  0.095813  -0.000216  1.018868  0.0  0.097056  -0.000285  1.019095  0.0  0.118627  0.094434  -0.000152  1.019234  0.0
+H  H10  1  0.51083353  0.48805209  0.33522131  1  0.12074  2.7e-05  0.949222  0.0  0.134888  6.3e-05  1.01109  0.0  0.137172  4.4e-05  1.009406  0.0  0.102491  0.13343  7.4e-05  1.012126  0.0
+H  H11  1  0.48916274  0.51194340  0.66477269  1  0.120663  2.6e-05  0.949287  0.0  0.134844  6.4e-05  1.011131  0.0  0.137122  4.4e-05  1.009449  0.0  0.102488  0.133387  7.4e-05  1.012169  0.0
+H  H12  1  0.50985986  0.63565980  0.21043907  1  0.117495  -1e-06  0.964462  0.0  0.131719  3.8e-05  1.023632  0.0  0.134593  1.9e-05  1.022098  0.0  0.099195  0.129553  6.2e-05  1.024903  0.0
+H  H13  1  0.49013544  0.36433851  0.78955620  1  0.11741  2e-06  0.964518  0.0  0.131652  3.8e-05  1.023677  0.0  0.13452  1.9e-05  1.022149  0.0  0.099204  0.129486  6.2e-05  1.024947  0.0
+H  H14  1  0.48174873  0.60364857  0.45600241  1  0.099414  3e-06  0.973343  0.0  0.116307  -1e-06  1.033802  0.0  0.117117  -2e-06  1.0345  0.0  0.098998  0.115819  -4e-06  1.033419  0.0
+H  H15  1  0.51825348  0.39634225  0.54399442  1  0.099401  -5e-06  0.973293  0.0  0.116296  -2e-06  1.033748  0.0  0.117103  -2e-06  1.034454  0.0  0.098981  0.115807  -4e-06  1.033369  0.0
+H  H16  1  0.47892196  0.75063689  0.33222084  1  0.118305  2e-05  0.962264  0.0  0.13387  4e-05  1.019445  0.0  0.135067  2.6e-05  1.020898  0.0  0.102282  0.133326  5.1e-05  1.018172  0.0
+H  H17  1  0.52108741  0.24935290  0.66777560  1  0.118382  1e-05  0.962204  0.0  0.134024  4e-05  1.019292  0.0  0.135224  2.6e-05  1.020738  0.0  0.102335  0.133482  5.1e-05  1.018016  0.0
+H  H18  1  0.04652462  0.46697519  0.08340939  1  0.072363  -9.8e-05  0.921711  0.0  0.087154  -6.7e-05  0.985967  0.0  0.087802  -0.000103  0.985794  0.0  0.105674  0.086281  -2e-06  0.986523  0.0
+H  H19  1  0.95348638  0.53302558  0.91657711  1  0.072376  -0.000105  0.921721  0.0  0.08713  -6.7e-05  0.986033  0.0  0.087781  -0.000103  0.985858  0.0  0.105675  0.086249  -2e-06  0.986583  0.0
+H  H20  1  0.95463572  0.34504350  0.20936705  1  0.098061  -2e-06  0.93988  0.0  0.112556  2e-05  0.997629  0.0  0.113738  8e-06  0.996473  0.0  0.115373  0.111717  4e-05  0.998521  0.0
+H  H21  1  0.04536907  0.65496021  0.79062474  1  0.097991  -4e-06  0.939961  0.0  0.112505  2e-05  0.997689  0.0  0.113683  8e-06  0.996539  0.0  0.115385  0.111659  4e-05  0.998576  0.0
+H  H22  1  0.09722216  0.18978481  0.14996631  1  0.082569  -7.4e-05  0.931732  0.0  0.094618  -3.4e-05  1.000491  0.0  0.094893  -5.1e-05  1.000886  0.0  0.113045  0.094622  -4e-06  1.000103  0.0
+H  H23  1  0.90278221  0.81021253  0.85003329  1  0.082593  -5.6e-05  0.931619  0.0  0.094634  -3.4e-05  1.000388  0.0  0.094907  -5.1e-05  1.000781  0.0  0.113055  0.094637  -4e-06  1.000003  0.0
+H  H24  1  0.01367747  0.28838248  0.04439418  1  0.109268  -0.000561  0.951135  0.0  0.119833  -0.000473  1.014615  0.0  0.122527  -0.000546  1.012048  0.0  0.121411  0.11741  -0.000391  1.016836  0.0
+H  H25  1  0.98632485  0.71161300  0.95560368  1  0.109283  -0.000551  0.951154  0.0  0.119832  -0.000474  1.014643  0.0  0.122524  -0.000545  1.012075  0.0  0.121438  0.11741  -0.000391  1.016862  0.0
+H  H26  1  0.42770449  0.38217247  0.96726672  1  0.087863  2.6e-05  0.912304  0.0  0.107343  0.000158  0.966489  0.0  0.107783  9e-05  0.966468  0.0  0.120803  0.106884  0.000221  0.966531  0.0
+H  H27  1  0.57230577  0.61781456  0.03273138  1  0.087817  2e-05  0.912289  0.0  0.107251  0.000158  0.966562  0.0  0.10769  9e-05  0.966546  0.0  0.120773  0.106802  0.000221  0.966601  0.0
+H  H28  1  0.36738604  0.24633851  0.09518779  1  0.078969  2.1e-05  0.962705  0.0  0.088864  7.8e-05  1.034636  0.0  0.088451  4.5e-05  1.037283  0.0  0.110742  0.089373  8.4e-05  1.032695  0.0
+H  H29  1  0.63261087  0.75365153  0.90481416  1  0.078952  4e-06  0.962638  0.0  0.088854  7.8e-05  1.034594  0.0  0.088439  4.6e-05  1.037241  0.0  0.110755  0.089354  8.4e-05  1.032677  0.0
+H  H30  1  0.37452577  0.40588227  0.15067522  1  0.093515  1.7e-05  0.916478  0.0  0.111925  6.8e-05  0.972428  0.0  0.112249  3.8e-05  0.97248  0.0  0.119149  0.111898  9.9e-05  0.972322  0.0
+H  H31  1  0.62547887  0.59411681  0.84931701  1  0.09358  3.5e-05  0.91649  0.0  0.112015  6.8e-05  0.972441  0.0  0.112343  3.9e-05  0.972497  0.0  0.119182  0.111989  9.8e-05  0.972333  0.0
+H  H32  1  0.28638336  0.51428994  0.05403695  1  0.08382  -0.00023  0.937102  0.0  0.097619  -0.000165  0.998339  0.0  0.09934  -0.000225  0.996657  0.0  0.103828  0.096013  -8.5e-05  0.999782  0.0
+H  H33  1  0.71363144  0.48570339  0.94595248  1  0.083796  -0.000216  0.937206  0.0  0.097689  -0.000166  0.998356  0.0  0.099413  -0.000225  0.996679  0.0  0.103848  0.096082  -8.5e-05  0.999799  0.0
+H  H34  1  0.15377281  0.87381538  0.72626987  1  0.101531  -0.000184  0.950508  0.0  0.11085  -6.7e-05  1.012712  0.0  0.11466  -8.7e-05  1.010395  0.0  0.103616  0.107734  -8.5e-05  1.014664  0.0
+H  H35  1  0.84622531  0.12619153  0.27374262  1  0.101514  -0.000175  0.950449  0.0  0.110792  -6.7e-05  1.012711  0.0  0.114605  -8.7e-05  1.010387  0.0  0.103586  0.107673  -8.5e-05  1.014671  0.0
+H  H36  1  0.27293857  0.94032720  0.52061137  1  0.096083  2e-05  0.9629  0.0  0.106201  -7e-06  1.022144  0.0  0.109333  -1e-05  1.020751  0.0  0.101406  0.10387  -2e-06  1.023415  0.0
+H  H37  1  0.72705257  0.05968252  0.47939707  1  0.096015  1.3e-05  0.962731  0.0  0.106108  -7e-06  1.022035  0.0  0.109237  -9e-06  1.02065  0.0  0.101377  0.103779  -2e-06  1.023305  0.0
+H  H38  1  0.40560803  0.27694616  0.49834909  1  0.091192  3.9e-05  0.964478  0.0  0.098197  1.8e-05  1.032993  0.0  0.10191  1.3e-05  1.029947  0.0  0.100306  0.095298  1.2e-05  1.035561  0.0
+H  H39  1  0.59439335  0.72306156  0.50165796  1  0.091318  2.9e-05  0.964289  0.0  0.098287  1.8e-05  1.032859  0.0  0.102002  1.3e-05  1.02981  0.0  0.100361  0.095391  1.2e-05  1.035419  0.0
+H  H40  1  0.28196737  0.20938022  0.70748534  1  0.09804  -0.000327  0.95907  0.0  0.108315  -0.00027  1.019698  0.0  0.111421  -0.00029  1.018765  0.0  0.104258  0.105351  -0.000245  1.021364  0.0
+H  H41  1  0.71804579  0.79061537  0.29252778  1  0.098132  -0.000337  0.959033  0.0  0.108361  -0.00027  1.019702  0.0  0.111471  -0.000289  1.01877  0.0  0.104267  0.105397  -0.000245  1.021366  0.0
+H  H42  1  0.16593226  0.07510998  0.38331453  1  0.093466  -3e-06  0.969889  0.0  0.10019  -2.5e-05  1.036827  0.0  0.103621  -1.9e-05  1.034621  0.0  0.097563  0.097435  -3.4e-05  1.039054  0.0
+H  H43  1  0.83406363  0.92488385  0.61669125  1  0.093526  9e-06  0.969752  0.0  0.100263  -2.5e-05  1.036682  0.0  0.103694  -1.9e-05  1.034476  0.0  0.097592  0.097508  -3.4e-05  1.03891  0.0
+H  H44  1  0.13675241  0.97402237  0.26634461  1  0.10421  -0.000398  0.948061  0.0  0.11288  -0.000404  1.011647  0.0  0.116455  -0.000392  1.0094  0.0  0.105955  0.110032  -0.000408  1.013679  0.0
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+C  C112  1  0.35433150  0.97597346  0.18417087  1  -0.046231  -0.002331  3.747247  -0.001  -0.026439  -0.001152  3.983922  -0.001  -0.030605  -0.002141  4.00236  -0.001  -0.014569  -0.02575  0.001335  3.974257  0.001
+C  C113  1  0.64566656  0.02402688  0.81583695  1  -0.046232  -0.002316  3.747255  -0.001  -0.026452  -0.001154  3.983938  -0.001  -0.030619  -0.002142  4.002375  -0.001  -0.014604  -0.025766  0.001332  3.974269  0.001
+C  C114  1  0.48639815  0.01315873  0.17051849  1  -0.071356  0.002878  3.728271  0.003  -0.095412  0.003467  3.982304  0.003  -0.095191  0.002654  3.999328  0.002  -0.083908  -0.096129  0.004802  3.973313  0.004
+C  C115  1  0.51359985  0.98684259  0.82949262  1  -0.071295  0.002903  3.728297  0.003  -0.09536  0.003468  3.982353  0.003  -0.095129  0.002657  3.999372  0.002  -0.083926  -0.096074  0.004804  3.973349  0.004
+C  C116  1  0.50152832  0.07849978  0.22842413  1  -0.09032  -0.002746  3.750946  -0.002  -0.11072  -0.001942  3.998446  -0.001  -0.111692  -0.002161  4.018048  -0.001  -0.086269  -0.110724  -0.000908  3.986213  -0.001
+C  C117  1  0.49846641  0.92149696  0.77158880  1  -0.090371  -0.002811  3.750943  -0.002  -0.110768  -0.001942  3.998385  -0.001  -0.111741  -0.002165  4.017984  -0.001  -0.08616  -0.110771  -0.000911  3.986154  -0.001
+C  C118  1  0.13896831  0.00088117  0.85295141  1  0.67084  0.016681  3.870802  0.016  0.617546  0.025836  4.167314  0.023  0.653697  0.01945  4.158378  0.018  0.226  0.593223  0.032167  4.171793  0.027
+C  C119  1  0.86102813  0.99913406  0.14705660  1  0.670888  0.016677  3.870493  0.016  0.617495  0.025828  4.167082  0.023  0.65364  0.019447  4.158145  0.018  0.226062  0.593176  0.032159  4.171563  0.027
+C  C120  1  0.33393133  0.91077628  0.11893466  1  0.649998  0.008388  3.907051  0.008  0.597896  0.013686  4.20647  0.012  0.632857  0.010057  4.197656  0.009  0.211881  0.574016  0.017629  4.211652  0.015
+C  C121  1  0.66606914  0.08922761  0.88106459  1  0.650086  0.008365  3.907034  0.008  0.597985  0.013685  4.206443  0.012  0.632945  0.010055  4.197629  0.009  0.211876  0.574109  0.017627  4.211619  0.015
+N  N122  1  0.22660132  0.32044993  0.99810435  1  -0.268019  -0.000128  3.248243  0.0  -0.201541  -4.2e-05  3.464674  0.0  -0.215761  -9e-05  3.472226  0.0  -0.45809  -0.191837  1.4e-05  3.459849  0.0
+N  N123  1  0.77340190  0.67954088  0.00189300  1  -0.268453  -0.000116  3.248269  0.0  -0.201895  -4.3e-05  3.464719  0.0  -0.216117  -9e-05  3.472263  0.0  -0.458206  -0.192178  1.4e-05  3.459907  0.0
+N  N124  1  0.16305017  0.36720529  0.19710469  1  -0.186949  0.000509  3.389665  0.001  -0.105559  0.001247  3.634386  0.001  -0.125485  0.000752  3.659559  0.001  -0.296946  -0.091551  0.002009  3.616305  0.002
+N  N125  1  0.83695855  0.63279375  0.80288815  1  -0.186804  0.000541  3.389661  0.001  -0.105414  0.001242  3.634421  0.001  -0.125326  0.000766  3.659604  0.001  -0.296925  -0.091416  0.00201  3.616327  0.002
+N  N126  1  0.24460007  0.51110983  0.45769307  1  -0.108425  0.001271  3.528709  0.001  -0.017632  0.002878  3.743462  0.003  -0.036151  0.002153  3.768634  0.002  -0.22599  -0.005681  0.003641  3.725881  0.004
+N  N127  1  0.75539518  0.48888851  0.54230368  1  -0.108301  0.001276  3.528744  0.001  -0.017484  0.002879  3.743469  0.003  -0.035995  0.002152  3.768645  0.002  -0.225937  -0.005527  0.003642  3.725884  0.004
+O  O128  1  0.02375730  0.34189630  0.86327592  1  -0.662216  0.033971  2.051069  0.02  -0.599162  0.039235  2.320608  0.022  -0.628188  0.035122  2.304538  0.018  -0.325029  -0.5774  0.043751  2.330321  0.027
+O  O129  1  0.97622711  0.65811609  0.13671966  1  -0.662187  0.033959  2.051163  0.02  -0.599152  0.039229  2.320686  0.022  -0.628179  0.03512  2.304617  0.018  -0.324995  -0.577394  0.043745  2.330397  0.027
+O  O130  1  0.70993429  0.29012666  0.95383684  1  -0.827255  0.021547  1.829852  0.014  -0.778076  0.030751  2.018179  0.021  -0.799005  0.027569  1.989158  0.018  -0.575009  -0.761781  0.034026  2.037034  0.024
+O  O131  1  0.29005683  0.70987553  0.04616511  1  -0.827289  0.021555  1.829904  0.014  -0.778122  0.030753  2.01817  0.021  -0.799053  0.027572  1.989149  0.018  -0.575037  -0.761828  0.034029  2.037025  0.024
+O  O132  1  0.20710672  0.46969688  0.78129312  1  -0.631435  0.005802  1.893048  0.007  -0.588497  0.009622  2.114197  0.011  -0.613274  0.007305  2.104948  0.008  -0.334903  -0.569572  0.011805  2.118844  0.013
+O  O133  1  0.79290247  0.53028547  0.21870198  1  -0.631602  0.005797  1.892687  0.007  -0.588591  0.009621  2.113809  0.011  -0.613368  0.007302  2.104555  0.008  -0.335019  -0.569665  0.011802  2.118456  0.013
+O  O134  1  0.94184776  0.27025748  0.72154880  1  -0.570122  0.029152  2.079786  0.017  -0.51336  0.032998  2.347627  0.017  -0.539998  0.03055  2.337023  0.015  -0.294914  -0.493222  0.035053  2.353787  0.019
+O  O135  1  0.05815457  0.72973799  0.27844832  1  -0.570242  0.029153  2.079828  0.017  -0.513493  0.032998  2.347654  0.017  -0.540117  0.030549  2.337018  0.015  -0.29504  -0.49335  0.035052  2.353803  0.019
+O  O136  1  0.10026919  0.08463308  0.88715076  1  -0.642773  0.028103  2.053466  0.012  -0.586848  0.036802  2.326228  0.017  -0.615066  0.032612  2.310012  0.013  -0.309054  -0.566518  0.041998  2.33713  0.022
+O  O137  1  0.89972399  0.91537757  0.11285907  1  -0.64281  0.028105  2.053383  0.012  -0.58687  0.036799  2.32619  0.017  -0.615088  0.032606  2.309979  0.013  -0.309109  -0.566543  0.041996  2.337093  0.022
+O  O138  1  0.13065233  0.88467963  0.91722770  1  -0.66322  0.036591  2.027849  0.025  -0.598519  0.045967  2.287172  0.031  -0.628293  0.04099  2.272798  0.026  -0.308857  -0.575602  0.049725  2.295072  0.035
+O  O139  1  0.86934096  0.11533096  0.08277846  1  -0.663288  0.036586  2.027691  0.025  -0.598581  0.045967  2.287074  0.031  -0.628364  0.040993  2.272726  0.026  -0.308967  -0.575667  0.049726  2.29498  0.035
+O  O140  1  0.49434168  0.25362398  0.31973564  1  -0.468027  0.001358  1.870266  0.002  -0.431496  0.00342  2.067736  0.004  -0.445043  0.00179  2.061708  0.002  -0.280781  -0.425324  0.00867  2.074592  0.009
+O  O141  1  0.50566862  0.74637530  0.68027366  1  -0.468157  0.001403  1.870317  0.002  -0.431512  0.003416  2.067929  0.004  -0.445052  0.001791  2.061909  0.002  -0.280814  -0.425347  0.008665  2.0748  0.009
+O  O142  1  0.22230048  0.93547107  0.08903348  1  -0.66347  0.029827  2.044252  0.015  -0.60441  0.033993  2.315218  0.015  -0.634096  0.030892  2.300143  0.012  -0.325532  -0.582297  0.037488  2.324629  0.018
+O  O143  1  0.77770436  0.06453732  0.91096080  1  -0.663518  0.029844  2.044296  0.015  -0.604441  0.033993  2.315249  0.015  -0.634127  0.030893  2.300175  0.012  -0.325495  -0.582329  0.037489  2.32466  0.018
+O  O144  1  0.42580380  0.83695085  0.09811179  1  -0.625758  0.004907  1.933812  0.006  -0.571128  0.009194  2.153851  0.01  -0.59645  0.006623  2.145201  0.008  -0.319557  -0.553273  0.012504  2.159452  0.014
+O  O145  1  0.57419333  0.16305039  0.90189366  1  -0.625812  0.004903  1.933795  0.006  -0.571169  0.009194  2.153839  0.01  -0.596491  0.006619  2.145187  0.008  -0.319558  -0.553313  0.012502  2.159438  0.014
+F  F146  1  0.96023478  0.20843104  0.38208402  1  -0.192062  -2.7e-05  1.214921  0.0  -0.137489  -6e-06  1.381914  0.0  -0.147494  -2.3e-05  1.373801  0.0  -0.085969  -0.129994  -1e-05  1.387427  0.0
+F  F147  1  0.03976773  0.79156716  0.61790975  1  -0.192034  -2.8e-05  1.214876  0.0  -0.137461  -7e-06  1.381876  0.0  -0.147466  -2.5e-05  1.373761  0.0  -0.085916  -0.129966  -1e-05  1.38739  0.0

qmof_database/relaxed_structures/qmof-c06322b.cif

@@ -0,0 +1,157 @@
+# generated using pymatgen
+data_CdH22C24(NO)4
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   10.29132775
+_cell_length_b   11.45020880
+_cell_length_c   11.46095969
+_cell_angle_alpha   119.68707570
+_cell_angle_beta   100.81729598
+_cell_angle_gamma   98.15360147
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   CdH22C24(NO)4
+_chemical_formula_sum   'Cd2 H44 C48 N8 O8'
+_cell_volume   1107.94180887
+_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  0.10553854  0.05493439  0.41024116  1  0  1.121587  0  1.710343  0  0  0.925979  0  2.159791  0  0  0.985282  0  2.107676  0  0  0.771403  0.884827  0  2.194574  0
+Cd  Cd1  1  0.89446160  0.94506491  0.58975695  1  0  1.121547  0  1.710413  0  0  0.925925  0  2.159852  0  0  0.985228  0  2.10774  0  0  0.771384  0.884772  0  2.194635  0
+H  H2  1  0.14683530  0.45180462  0.89243628  1  0  0.10761  0  0.930952  0  0  0.122939  0  0.988492  0  0  0.124802  0  0.988213  0  0  0.098545  0.121592  0  0.988764  0
+H  H3  1  0.85316285  0.54819469  0.10756323  1  0  0.107613  0  0.93094  0  0  0.122946  0  0.988483  0  0  0.124807  0  0.988203  0  0  0.098545  0.121598  0  0.988754  0
+H  H4  1  0.17333203  0.38840841  0.72317724  1  0  0.121495  0  0.945738  0  0  0.132453  0  1.010585  0  0  0.135076  0  1.009377  0  0  0.098098  0.130594  0  1.01123  0
+H  H5  1  0.82666978  0.61158987  0.27682416  1  0  0.121486  0  0.945744  0  0  0.132449  0  1.010595  0  0  0.135072  0  1.009387  0  0  0.098105  0.13059  0  1.01124  0
+H  H6  1  0.99164419  0.36481110  0.52768716  1  0  0.103796  0  0.956379  0  0  0.112865  0  1.021233  0  0  0.116084  0  1.019778  0  0  0.100132  0.11045  0  1.022481  0
+H  H7  1  0.00835524  0.63518925  0.47231134  1  0  0.103811  0  0.956339  0  0  0.112882  0  1.021189  0  0  0.116102  0  1.019732  0  0  0.100145  0.110465  0  1.022437  0
+H  H8  1  0.80893130  0.46244443  0.46472407  1  0  0.092558  0  0.976948  0  0  0.10313  0  1.042411  0  0  0.105863  0  1.041204  0  0  0.097454  0.101266  0  1.043145  0
+H  H9  1  0.19107221  0.53756012  0.53527982  1  0  0.092545  0  0.976934  0  0  0.10312  0  1.042391  0  0  0.105854  0  1.041182  0  0  0.097436  0.101255  0  1.043125  0
+H  H10  1  0.78522460  0.66464652  0.88864723  1  0  0.085696  0  0.970755  0  0  0.094562  0  1.037745  0  0  0.097131  0  1.037609  0  0  0.092775  0.092717  0  1.037856  0
+H  H11  1  0.21478160  0.33535699  0.11135662  1  0  0.0857  0  0.970758  0  0  0.094563  0  1.037745  0  0  0.097132  0  1.037611  0  0  0.092782  0.092724  0  1.037861  0
+H  H12  1  0.96917709  0.57102671  0.95282782  1  0  0.098952  0  0.974804  0  0  0.107272  0  1.042514  0  0  0.111049  0  1.039674  0  0  0.096932  0.104536  0  1.044711  0
+H  H13  1  0.03082632  0.42897363  0.04716876  1  0  0.099047  0  0.974803  0  0  0.107345  0  1.042534  0  0  0.11112  0  1.039699  0  0  0.096934  0.104609  0  1.044729  0
+H  H14  1  0.59307316  0.54405034  0.53361961  1  0  0.094894  0  0.967686  0  0  0.112643  0  1.025387  0  0  0.114374  0  1.024056  0  0  0.095878  0.111272  0  1.026546  0
+H  H15  1  0.40693019  0.45595005  0.46638483  1  0  0.094883  0  0.967639  0  0  0.112632  0  1.025353  0  0  0.114359  0  1.024032  0  0  0.095886  0.111271  0  1.0265  0
+H  H16  1  0.62138665  0.66959105  0.71530725  1  0  0.09859  0  0.964269  0  0  0.111039  0  1.030401  0  0  0.113259  0  1.029214  0  0  0.094375  0.109351  0  1.031467  0
+H  H17  1  0.37861431  0.33041141  0.28469517  1  0  0.098576  0  0.964272  0  0  0.111038  0  1.030407  0  0  0.11326  0  1.029218  0  0  0.094363  0.109349  0  1.031475  0
+H  H18  1  0.02444062  0.21068305  0.21978078  1  0  0.090131  0  0.978282  0  0  0.098802  0  1.045331  0  0  0.099988  0  1.04475  0  0  0.130363  0.097874  0  1.045806  0
+H  H19  1  0.97555724  0.78931522  0.78021904  1  0  0.090175  0  0.978255  0  0  0.098833  0  1.045311  0  0  0.100021  0  1.044726  0  0  0.130352  0.097903  0  1.045787  0
+H  H20  1  0.77364460  0.86693503  0.19153305  1  0  0.103489  0  0.956495  0  0  0.114333  0  1.014314  0  0  0.116169  0  1.014261  0  0  0.115599  0.113036  0  1.014334  0
+H  H21  1  0.22635383  0.13306532  0.80846702  1  0  0.103524  0  0.95649  0  0  0.114344  0  1.014331  0  0  0.116181  0  1.01428  0  0  0.1156  0.113047  0  1.014353  0
+H  H22  1  0.64251574  0.90189072  0.97908777  1  0  0.116033  0  0.955974  0  0  0.126502  0  1.01644  0  0  0.128898  0  1.016103  0  0  0.121133  0.124704  0  1.016959  0
+H  H23  1  0.35747845  0.09810858  0.02091104  1  0  0.116023  0  0.95597  0  0  0.126476  0  1.016459  0  0  0.128869  0  1.01613  0  0  0.121113  0.124678  0  1.01698  0
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+N  N101  1  0.70820987  0.97090179  0.46701861  1  0  -0.383626  0  3.266979  0  0  -0.31062  0  3.555679  0  0  -0.331454  0  3.572809  0  0  -0.358275  -0.296128  0  3.543229  0
+O  O102  1  0.02944415  0.14232074  0.61435109  1  0  -0.692778  0  2.080504  0  0  -0.606153  0  2.348958  0  0  -0.639612  0  2.337008  0  0  -0.34657  -0.583057  0  2.356289  0
+O  O103  1  0.97055501  0.85767855  0.38564597  1  0  -0.692715  0  2.08048  0  0  -0.60611  0  2.348958  0  0  -0.639563  0  2.336997  0  0  -0.346538  -0.583014  0  2.356286  0
+O  O104  1  0.95292322  0.22370804  0.80238178  1  0  -0.633199  0  1.897481  0  0  -0.581873  0  2.127104  0  0  -0.60725  0  2.119798  0  0  -0.326027  -0.564346  0  2.131338  0
+O  O105  1  0.04707903  0.77629545  0.19761962  1  0  -0.633246  0  1.897476  0  0  -0.58191  0  2.127082  0  0  -0.607295  0  2.119787  0  0  -0.326069  -0.564384  0  2.131318  0
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