diff --git a/qmof_database/README.md b/qmof_database/README.md new file mode 100644 index 0000000000000000000000000000000000000000..3acd360c7f1a349883e02562d3143029de39eaf8 --- /dev/null +++ b/qmof_database/README.md @@ -0,0 +1,139 @@ +# 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 asrosen93@gmail.com. \ No newline at end of file diff --git a/qmof_database/relaxed_structures/qmof-04a1fed.cif b/qmof_database/relaxed_structures/qmof-04a1fed.cif new file mode 100644 index 0000000000000000000000000000000000000000..323049f6eb3878194aebdb2d507fe7e076476721 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-04a1fed.cif @@ -0,0 +1,101 @@ +# 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 diff --git a/qmof_database/relaxed_structures/qmof-08c77cc.cif b/qmof_database/relaxed_structures/qmof-08c77cc.cif new file mode 100644 index 0000000000000000000000000000000000000000..9934d5edfbe2180064258705aca4a8f6827d096e --- /dev/null +++ b/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 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1 -0.84171 0.04143 1.971592 0.028 -0.756482 0.048701 2.259738 0.03 -0.78853 0.043076 2.237152 0.025 -0.357126 -0.732189 0.053928 2.274801 0.035 +O O110 1 0.10642482 0.15277598 0.72068244 1 -0.841633 -0.041444 1.970691 -0.028 -0.756403 -0.049029 2.258663 -0.031 -0.78845 -0.043231 2.236125 -0.026 -0.357122 -0.732172 -0.054447 2.273733 -0.036 +O O111 1 0.10673471 0.84722430 0.27925042 1 -0.840772 0.041472 1.971335 0.028 -0.755906 0.049138 2.259674 0.031 -0.787865 0.043287 2.237013 0.026 -0.35691 -0.731684 0.054624 2.274789 0.036 +O O112 1 0.94608864 0.63903243 0.92365273 1 -0.761065 -0.002536 2.047883 -0.003 -0.682238 -0.003309 2.285707 -0.003 -0.705261 -0.002582 2.260234 -0.003 -0.374045 -0.665969 -0.004084 2.303292 -0.004 +O O113 1 0.94591217 0.36097840 0.07618977 1 -0.76113 0.002434 2.047145 0.003 -0.682597 0.003527 2.284883 0.005 -0.705606 0.002519 2.259387 0.004 -0.374469 -0.666359 0.004622 2.302523 0.006 +O O114 1 0.44576043 0.07617937 0.63906201 1 -0.76129 -0.002025 2.046818 -0.003 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-0.50824 0.025006 2.427331 0.014 -0.36379 -0.475797 0.030636 2.450879 0.019 +O O120 1 0.30736554 0.83559274 0.95539513 1 -0.651977 -0.018425 2.023963 -0.008 -0.588409 -0.02346 2.274954 -0.011 -0.618123 -0.02222 2.261791 -0.01 -0.297686 -0.566587 -0.024486 2.283679 -0.012 +O O121 1 0.30740824 0.16428505 0.04447042 1 -0.652075 0.018538 2.023691 0.008 -0.58852 0.023926 2.274917 0.011 -0.618189 0.022531 2.261773 0.01 -0.29783 -0.56676 0.025166 2.28366 0.012 +O O122 1 0.80727800 0.04421873 0.83583575 1 -0.651669 -0.024853 2.024178 -0.016 -0.587974 -0.034274 2.275302 -0.023 -0.617588 -0.030424 2.262182 -0.02 -0.297501 -0.566296 -0.037953 2.284005 -0.026 +O O123 1 0.80756935 0.95577048 0.16412144 1 -0.651502 0.024883 2.0236 0.016 -0.587873 0.034334 2.274495 0.023 -0.617487 0.030463 2.261376 0.02 -0.297598 -0.566202 0.038053 2.283177 0.026 +O O124 1 0.15221662 0.79638041 0.08825331 1 -0.626229 0.028043 2.031585 0.016 -0.555816 0.031101 2.290404 0.016 -0.585701 0.028421 2.277019 0.013 -0.29528 -0.533898 0.033705 2.298982 0.018 +O O125 1 0.15223351 0.20359072 0.91162335 1 -0.625659 -0.027878 2.031497 -0.016 -0.555232 -0.030798 2.290582 -0.015 -0.585118 -0.028223 2.277241 -0.013 -0.294941 -0.533261 -0.033256 2.299101 -0.018 +O O126 1 0.65227068 0.91148989 0.79589621 1 -0.625112 -0.031514 2.031554 -0.02 -0.554812 -0.037172 2.290701 -0.022 -0.584606 -0.033229 2.277246 -0.018 -0.294963 -0.532963 -0.041112 2.299339 -0.026 +O O127 1 0.65253999 0.08848765 0.20405867 1 -0.624803 0.03087 2.031123 0.02 -0.554729 0.03651 2.290007 0.022 -0.58448 0.032484 2.276559 0.018 -0.295094 -0.532971 0.040579 2.298634 0.026 diff --git a/qmof_database/relaxed_structures/qmof-0e1dfe7.cif b/qmof_database/relaxed_structures/qmof-0e1dfe7.cif new file mode 100644 index 0000000000000000000000000000000000000000..670775c1a4360749beff232e4676ceac8e3b372e --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-13a2472.cif b/qmof_database/relaxed_structures/qmof-13a2472.cif new file mode 100644 index 0000000000000000000000000000000000000000..9484441aede53dd8dce07ad57f414a5c58b0c5e2 --- /dev/null +++ b/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 +H H32 1 0.12206395 0.78132350 0.17243646 1 0.613431 0 0.329436 0.360937 0 0.891408 0 +H H33 1 0.87791645 0.67240011 0.28131405 1 0.612966 0 0.329359 0.360715 0 0.891573 0 +H H34 1 0.00956406 0.68480164 0.36139702 1 0.610815 0 0.330038 0.361314 0 0.891462 0 +H H35 1 0.99037036 0.86132862 0.18489302 1 0.611424 0 0.32991 0.361221 0 0.89122 0 +H H36 1 0.87790299 0.20552197 0.84075111 1 0.60722 0 0.3293 0.360716 0 0.891528 0 +H H37 1 0.12207552 0.34072385 0.70554435 1 0.607187 0 0.3293 0.360539 0 0.891762 0 +H H38 1 0.99037749 0.12901047 0.82477481 1 0.620461 0 0.329885 0.361064 0 0.891192 0 +H H39 1 0.00958052 0.32473654 0.62905242 1 0.620498 0 0.33003 0.361348 0 0.891329 0 +H H40 1 0.54623671 0.17527049 0.31510042 1 0.609537 0 0.329928 0.361211 0 0.890819 0 +H H41 1 0.54619312 0.37097484 0.13860961 1 0.609789 0 0.330024 0.361364 0 0.891053 0 +H H42 1 0.45372629 0.15926768 0.21864541 1 0.615896 0 0.32931 0.360522 0 0.891597 0 +H H43 1 0.45374405 0.29447940 0.32759772 1 0.605156 0 0.329465 0.361156 0 0.891639 0 +H H44 1 0.45377224 0.81511641 0.67523504 1 0.611126 0 0.329828 0.361181 0 0.890986 0 +H H45 1 0.45379273 0.63862235 0.87095746 1 0.610069 0 0.330065 0.361488 0 0.890965 0 +H H46 1 0.54626927 0.71865026 0.65925997 1 0.61623 0 0.329272 0.360538 0 0.891661 0 +H H47 1 0.54627654 0.82757145 0.79449815 1 0.603049 0 0.329335 0.361198 0 0.891568 0 +C C48 1 0.18157528 0.09079320 0.40922350 1 1.5471 0 0.233763 0.609106 0 4.160963 0 +C C49 1 0.99998811 0.14002163 0.35997919 1 1.426847 0 0.226882 0.632021 0 4.114501 0 +C C50 1 0.99996810 0.90919764 0.40925751 1 1.52934 0 0.232889 0.606898 0 4.163919 0 +C C51 1 0.81843086 0.90919339 0.59081547 1 1.548772 0 0.23407 0.609391 0 4.160891 0 +C C52 1 0.00004255 0.86000309 0.64002341 1 1.42545 0 0.226992 0.632658 0 4.114407 0 +C C53 1 0.99999890 0.09077434 0.59078352 1 1.554455 0 0.23295 0.606862 0 4.163744 0 +C C54 1 0.00002728 0.59079832 0.09077412 1 1.532816 0 0.233806 0.609173 0 4.161262 0 +C C55 1 0.00001167 0.35998351 0.14003344 1 1.426093 0 0.226996 0.632225 0 4.114419 0 +C C56 1 0.81845243 0.40923000 0.09074920 1 1.54196 0 0.232897 0.606902 0 4.163638 0 +C C57 1 0.99998458 0.40920448 0.90922352 1 1.550499 0 0.233711 0.608919 0 4.161609 0 +C C58 1 0.99998611 0.64001563 0.85996906 1 1.426217 0 0.226942 0.632293 0 4.114221 0 +C C59 1 0.18155189 0.59076164 0.90921022 1 1.541564 0 0.232972 0.607088 0 4.163591 0 +C C60 1 0.00003596 0.80411160 0.69591070 1 0.012664 0 -0.051721 -0.304236 0 4.031552 0 +C C61 1 0.99999191 0.69590424 0.80408189 1 0.010409 0 -0.051946 -0.304364 0 4.031612 0 +C C62 1 0.95604444 0.77684725 0.76710399 1 0.674219 0 0.07138 0.197326 0 4.065671 0 +C C63 1 0.04393736 0.72312409 0.73288781 1 0.675574 0 0.071702 0.197828 0 4.064904 0 +C C64 1 0.95606524 0.72317150 0.82080421 1 0.524383 0 0.071563 0.19766 0 4.065344 0 +C C65 1 0.04400028 0.77688148 0.67918749 1 0.521913 0 0.071594 0.197886 0 4.064916 0 +C C66 1 0.99999494 0.19591284 0.30409026 1 0.010907 0 -0.051908 -0.304062 0 4.031656 0 +C C67 1 0.00001034 0.30409259 0.19591850 1 0.010155 0 -0.051867 -0.304218 0 4.031141 0 +C C68 1 0.95602124 0.17919907 0.27685963 1 0.524351 0 0.071544 0.197369 0 4.065647 0 +C C69 1 0.04394540 0.32080734 0.22318559 1 0.524648 0 0.071539 0.197691 0 4.065384 0 +C C70 1 0.95607134 0.23290298 0.22311804 1 0.674934 0 0.071663 0.19788 0 4.064698 0 +C C71 1 0.04397912 0.26710437 0.27684358 1 0.675375 0 0.071479 0.197448 0 4.06563 0 +C C72 1 0.00001740 0.62833044 0.12831011 1 0.069653 0 -0.006497 -0.024126 0 3.95406 0 +C C73 1 0.95437454 0.65369815 0.13813719 1 -0.030969 0 -0.055723 -0.077607 0 3.903391 0 +C C74 1 0.95236947 0.68681740 0.17496689 1 -0.012282 0 -0.003793 -0.087574 0 3.942004 0 +C C75 1 0.99998781 0.69904513 0.19906167 1 0.113419 0 0.0039 0.078653 0 4.094402 0 +C C76 1 0.04762284 0.67497675 0.18683611 1 -0.011239 0 -0.00373 -0.087308 0 3.9417 0 +C C77 1 0.04564696 0.63816284 0.15369794 1 -0.032678 0 -0.055826 -0.077745 0 3.903153 0 +C C78 1 0.99997458 0.73462063 0.23466353 1 -0.355076 0 -0.041998 -0.125807 0 4.175797 0 +C C79 1 0.99996532 0.76535107 0.26543435 1 -0.139232 0 -0.041041 -0.123977 0 4.174324 0 +C C80 1 0.99995009 0.80092509 0.30103152 1 0.07888 0 0.002948 0.077853 0 4.093677 0 +C C81 1 0.96074457 0.83563605 0.30262300 1 -0.004382 0 -0.003472 -0.087348 0 3.942244 0 +C C82 1 0.95978578 0.86871755 0.33948624 1 0.009151 0 -0.056363 -0.078206 0 3.904642 0 +C C83 1 0.99994621 0.87164622 0.37175849 1 0.021546 0 -0.00619 -0.023882 0 3.957758 0 +C C84 1 0.04010726 0.83938086 0.36883824 1 0.008623 0 -0.0564 -0.078329 0 3.905715 0 +C C85 1 0.03914175 0.80250994 0.33576509 1 0.001689 0 -0.003058 -0.086907 0 3.942048 0 +C C86 1 0.99999200 0.37167616 0.87168341 1 -0.024236 0 -0.006543 -0.024273 0 3.954388 0 +C C87 1 0.04563785 0.40748119 0.80067476 1 0.027853 0 -0.05577 -0.078113 0 3.903488 0 +C C88 1 0.04763447 0.37264691 0.76556045 1 0.024402 0 -0.00364 -0.086023 0 3.940316 0 +C C89 1 0.00000249 0.30094651 0.80095530 1 0.044005 0 0.003923 0.077838 0 4.09432 0 +C C90 1 0.95236977 0.26555037 0.87265153 1 0.024048 0 -0.003679 -0.086025 0 3.940591 0 +C C91 1 0.95435549 0.30066705 0.90748454 1 0.027996 0 -0.055806 -0.078055 0 3.90313 0 +C C92 1 0.99999936 0.26535568 0.76536824 1 -0.349226 0 -0.041944 -0.125683 0 4.175952 0 +C C93 1 0.99998650 0.23460048 0.73462314 1 -0.137593 0 -0.041251 -0.124411 0 4.174815 0 +C C94 1 0.99998382 0.19901584 0.69903727 1 0.148882 0 0.003151 0.077157 0 4.093076 0 +C C95 1 0.03918746 0.23662664 0.62511954 1 -0.013478 0 -0.003449 -0.085747 0 3.940593 0 +C C96 1 0.04015012 0.20072109 0.59108071 1 -0.024968 0 -0.056228 -0.078846 0 3.904301 0 +C C97 1 0.99999315 0.12829599 0.62831066 1 0.033361 0 -0.006423 -0.023808 0 3.957542 0 +C C98 1 0.95982679 0.09106190 0.70073610 1 -0.024272 0 -0.056168 -0.07866 0 3.90433 0 +C C99 1 0.96077661 0.12509911 0.73664424 1 -0.014469 0 -0.003511 -0.085892 0 3.940065 0 +C C100 1 0.74340141 0.37170848 0.12825314 1 0.049138 0 -0.006156 -0.024087 0 3.959566 0 +C C101 1 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-0.308785 -0.538106 0 2.335892 0 +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 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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 diff --git a/qmof_database/relaxed_structures/qmof-14c725f.cif b/qmof_database/relaxed_structures/qmof-14c725f.cif new file mode 100644 index 0000000000000000000000000000000000000000..9431ed458cea82378cdd4457868f75ff71cf89b9 --- /dev/null +++ b/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 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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 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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 diff --git a/qmof_database/relaxed_structures/qmof-15c6dbd.cif b/qmof_database/relaxed_structures/qmof-15c6dbd.cif new file mode 100644 index 0000000000000000000000000000000000000000..d9f43fd251c0c486569170a1d919c0a0ef1c22f9 --- /dev/null +++ b/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 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0.55304365 0.39113758 1 -1.199134 -0.064891 -0.317297 -0.202402 -0.041254 3.607324 -0.058 +N N146 1 0.34917200 0.35327177 0.13683944 1 -1.133989 0.074213 -0.584482 -0.58319 0.045785 3.434435 0.063 +N N147 1 0.84166453 0.14242984 0.36306980 1 -1.180642 0.044678 -0.579501 -0.580639 0.026953 3.426788 0.036 +N N148 1 0.65164576 0.64659815 0.86412673 1 -1.131399 0.074888 -0.584291 -0.582195 0.046198 3.436636 0.063 +N N149 1 0.16145456 0.85343841 0.63624978 1 -1.119499 -0.074699 -0.584869 -0.582758 -0.046985 3.437048 -0.063 +N N150 1 0.79264480 0.22383750 0.52021042 1 -1.215784 0.039016 -0.341512 -0.225887 0.023402 3.636176 0.031 +N N151 1 0.53694174 0.27883493 0.97864168 1 -1.211416 0.066296 -0.342201 -0.246813 0.041415 3.62338 0.059 +N N152 1 0.20535298 0.77865387 0.47870106 1 -1.230824 -0.066469 -0.341751 -0.244708 -0.042359 3.625046 -0.059 +N N153 1 0.46301377 0.72129949 0.02175936 1 -1.211345 0.066446 -0.341752 -0.245514 0.041534 3.618602 0.059 +N N154 1 0.69397378 0.03739569 0.78614701 1 -1.253537 0.00185 -0.59911 -0.609954 0.00101 3.32489 0.001 +N N155 1 0.51880788 0.46272030 0.71259533 1 -1.272288 -0.002442 -0.599817 -0.613419 -0.001378 3.324074 -0.002 +N N156 1 0.30557309 0.96262893 0.21268154 1 -1.246854 0.003172 -0.600043 -0.610903 0.001761 3.327724 0.002 +N N157 1 0.48195834 0.53641958 0.28806674 1 -1.218399 -0.000533 -0.599154 -0.61207 -0.00027 3.324899 0.0 +O O158 1 0.92754565 0.30570670 0.36750791 1 -1.132216 -0.08239 -0.302507 -0.51879 -0.049459 2.395119 -0.071 +O O159 1 0.60207022 0.19451700 0.13283416 1 -1.147753 0.075133 -0.306709 -0.529619 0.045221 2.40713 0.069 +O O160 1 0.07087442 0.69468798 0.63300930 1 -1.14007 -0.075637 -0.30651 -0.529565 -0.046508 2.4062 -0.069 +O O161 1 0.39827261 0.80531049 0.86738465 1 -1.147329 0.075712 -0.306152 -0.528711 0.045582 2.407085 0.069 +O O162 1 0.62325068 0.34162676 0.33980992 1 -1.116851 0.036486 -0.310415 -0.515725 0.021443 2.24604 0.032 +O O163 1 0.30436200 0.15531300 0.16169217 1 -1.147643 0.071926 -0.318115 -0.538529 0.043046 2.241634 0.065 +O O164 1 0.37903819 0.65560358 0.66194112 1 -1.147173 -0.072226 -0.316636 -0.536031 -0.044178 2.244841 -0.065 +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 diff --git a/qmof_database/relaxed_structures/qmof-1dacdd7.cif b/qmof_database/relaxed_structures/qmof-1dacdd7.cif new file mode 100644 index 0000000000000000000000000000000000000000..8c8d757b5e0905b0f21191e388a14e3415fac89d --- /dev/null +++ b/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 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-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 diff --git a/qmof_database/relaxed_structures/qmof-230167f.cif b/qmof_database/relaxed_structures/qmof-230167f.cif new file mode 100644 index 0000000000000000000000000000000000000000..fbc3285ae704769f2708b8a62a23c2ce6f89914f --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-2301fd8.cif b/qmof_database/relaxed_structures/qmof-2301fd8.cif new file mode 100644 index 0000000000000000000000000000000000000000..8f0734f8b74630b036334c3b4380dd2feb96a87c --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-28b240f.cif b/qmof_database/relaxed_structures/qmof-28b240f.cif new file mode 100644 index 0000000000000000000000000000000000000000..8777dbb69ecfdce3a7c2bc2aeff5c34df497a045 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-2ad11cd.cif b/qmof_database/relaxed_structures/qmof-2ad11cd.cif new file mode 100644 index 0000000000000000000000000000000000000000..410b957058356e4c76be02764991b7b0fd8174d0 --- /dev/null +++ b/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 +C C40 1 0.82730970 0.22677156 0.77232885 1 0 0.222799 0 3.669644 0 0 0.171438 0 3.958991 0 0 0.185441 0 3.964902 0 0.975901 0 0.156611 0.162699 0 3.952072 0 +C C41 1 0.96631183 0.63749783 0.26778283 1 0 0.230501 0 3.545881 0 0 0.154515 0 3.813159 0 0 0.183365 0 3.823888 0 0.991401 0 0.190894 0.142712 0 3.808302 0 +C C42 1 0.03369150 0.36250211 0.73221769 1 0 0.23054 0 3.545816 0 0 0.154567 0 3.813116 0 0 0.183427 0 3.823846 0 0.991374 0 0.190887 0.142764 0 3.80826 0 +C C43 1 0.72052139 0.65388916 0.15418081 1 0 0.076064 0 3.572429 0 0 -0.020912 0 3.82494 0 0 -0.001044 0 3.832389 0 0.626941 0 0.071784 -0.027346 0 3.822382 0 +C C44 1 0.27947917 0.34611078 0.84582024 1 0 0.076039 0 3.57242 0 0 -0.02095 0 3.82492 0 0 -0.001072 0 3.832367 0 0.62695 0 0.071784 -0.027384 0 3.822359 0 +C C45 1 0.79249162 0.64955099 0.94625919 1 0 0.279673 0 3.812319 0 0 0.260821 0 4.091069 0 0 0.268893 0 4.107232 0 1.002408 0 0.214246 0.255443 0 4.08007 0 +C C46 1 0.20750619 0.35044895 0.05373995 1 0 0.279642 0 3.812438 0 0 0.260819 0 4.091121 0 0 0.268876 0 4.107307 0 1.002387 0 0.214315 0.255441 0 4.080121 0 +C C47 1 0.83750029 0.71486128 0.87485884 1 0 0.083411 0 3.740858 0 0 0.094573 0 3.972181 0 0 0.100782 0 3.992242 0 0.014721 0 0.030378 0.090636 0 3.958653 0 +C C48 1 0.16249215 0.28513962 0.12513961 1 0 0.08337 0 3.740966 0 0 0.094547 0 3.97227 0 0 0.100762 0 3.992331 0 0.014771 0 0.030345 0.09061 0 3.95874 0 +C C49 1 0.84204454 0.64398873 0.79788737 1 0 -0.121773 0 3.629097 0 0 -0.146813 0 3.884844 0 0 -0.155325 0 3.903365 0 0.106438 0 -0.064138 -0.141682 0 3.872985 0 +C C50 1 0.15795021 0.35600928 0.20211156 1 0 -0.121676 0 3.629113 0 0 -0.146749 0 3.884906 0 0 -0.155264 0 3.903424 0 0.106439 0 -0.064091 -0.141615 0 3.873038 0 +C C51 1 0.88285429 0.70763613 0.73045426 1 0 0.19362 0 3.556023 0 0 0.15547 0 3.805678 0 0 0.166706 0 3.816841 0 0.411678 0 0.086183 0.148098 0 3.798447 0 +C C52 1 0.11714796 0.29236574 0.26954514 1 0 0.1937 0 3.555928 0 0 0.155478 0 3.805603 0 0 0.166714 0 3.816769 0 0.411682 0 0.086196 0.148121 0 3.798379 0 +C C53 1 0.87870009 0.84929942 0.88207662 1 0 -0.145503 0 3.694072 0 0 -0.167488 0 3.946118 0 0 -0.176398 0 3.967218 0 0.038395 0 -0.069133 -0.161904 0 3.932127 0 +C C54 1 0.12129343 0.15069956 0.11792234 1 0 -0.145422 0 3.693944 0 0 -0.167443 0 3.945992 0 0 -0.176352 0 3.967092 0 0.038581 0 -0.06912 -0.161849 0 3.932008 0 +C C55 1 0.91815239 0.90821313 0.81303676 1 0 0.16258 0 3.60386 0 0 0.122064 0 3.857745 0 0 0.1313 0 3.872745 0 0.446605 0 0.073844 0.115988 0 3.848114 0 +C C56 1 0.08184572 0.09178874 0.18696252 1 0 0.162455 0 3.604009 0 0 0.121939 0 3.857853 0 0 0.131162 0 3.872865 0 0.446425 0 0.073797 0.115864 0 3.848219 0 +C C57 1 0.74113673 0.50069237 0.02277207 1 0 0.259526 0 3.709665 0 0 0.219088 0 3.989766 0 0 0.233514 0 4.002154 0 0.961162 0 0.233992 0.209693 0 3.981074 0 +C C58 1 0.25886246 0.49930758 0.97722711 1 0 0.259664 0 3.709404 0 0 0.219114 0 3.989647 0 0 0.233546 0 4.002029 0 0.961219 0 0.234021 0.209717 0 3.980955 0 +C C59 1 0.70870890 0.37390377 0.05197845 1 0 0.144567 0 3.818597 0 0 0.147958 0 4.071702 0 0 0.151304 0 4.09111 0 0.526141 0 0.113251 0.145503 0 4.058622 0 +C C60 1 0.29129305 0.62609618 0.94802020 1 0 0.144425 0 3.818607 0 0 0.147882 0 4.071694 0 0 0.151215 0 4.091117 0 0.52616 0 0.113274 0.14543 0 4.058611 0 +C C61 1 0.71301624 0.26437644 0.99567971 1 0 -0.121762 0 3.694671 0 0 -0.145955 0 3.943783 0 0 -0.150235 0 3.963777 0 -0.047225 0 -0.083942 -0.143135 0 3.930546 0 +C C62 1 0.28698433 0.73562350 0.00432012 1 0 -0.121743 0 3.694611 0 0 -0.145959 0 3.943725 0 0 -0.150232 0 3.963718 0 -0.047153 0 -0.083972 -0.143136 0 3.930492 0 +C C63 1 0.67458330 0.14408740 0.02253139 1 0 -0.024044 0 3.753316 0 0 -0.037415 0 3.999733 0 0 -0.036597 0 4.019993 0 -0.075423 0 -0.073064 -0.037575 0 3.985026 0 +C C64 1 0.32541880 0.85591350 0.97746794 1 0 -0.024074 0 3.75328 0 0 -0.037435 0 3.999708 0 0 -0.036618 0 4.019967 0 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3.539261 0 +N N71 1 0.03368324 0.76435283 0.17093753 1 0 -0.251087 0 2.868428 0 0 -0.251195 0 3.139894 0 0 -0.247784 0 3.155301 0 -0.680183 0 -0.214264 -0.246257 0 3.133682 0 +N N72 1 0.96632008 0.23564711 0.82906359 1 0 -0.251075 0 2.868483 0 0 -0.251189 0 3.139925 0 0 -0.247765 0 3.155333 0 -0.680248 0 -0.214254 -0.246251 0 3.133714 0 +N N73 1 0.90505361 0.67705239 0.19680545 1 0 0.036784 0 3.525325 0 0 0.153895 0 3.715402 0 0 0.110769 0 3.778103 0 -0.808905 0 -0.125369 0.160104 0 3.702703 0 +N N74 1 0.09494818 0.32294659 0.80319557 1 0 0.036748 0 3.525353 0 0 0.153904 0 3.715373 0 0 0.110748 0 3.778106 0 -0.808943 0 -0.125335 0.160109 0 3.702682 0 +N N75 1 0.73495398 0.61861985 0.06720225 1 0 0.000811 0 3.497565 0 0 0.083966 0 3.732649 0 0 0.070619 0 3.755417 0 -0.766535 0 -0.118333 0.092952 0 3.715328 0 +N N76 1 0.26504659 0.38138009 0.93279819 1 0 0.000931 0 3.497355 0 0 0.084113 0 3.732461 0 0 0.070766 0 3.755223 0 -0.766502 0 -0.118305 0.0931 0 3.715139 0 +N N77 1 0.76799922 0.71388356 0.01887906 1 0 -0.283715 0 2.828044 0 0 -0.285869 0 3.102675 0 0 -0.292056 0 3.117339 0 -0.626826 0 -0.207111 -0.28167 0 3.09241 0 +N N78 1 0.23199874 0.28611735 0.98112076 1 0 -0.28379 0 2.82807 0 0 -0.285955 0 3.102702 0 0 -0.292138 0 3.117372 0 -0.626922 0 -0.207195 -0.281755 0 3.092435 0 +N N79 1 0.77570462 0.51893040 0.94577206 1 0 -0.429559 0 2.916283 0 0 -0.408076 0 3.192969 0 0 -0.421602 0 3.204453 0 -1.189615 0 -0.326279 -0.398909 0 3.184946 0 +N N80 1 0.22428782 0.48107050 0.05422699 1 0 -0.429642 0 2.916233 0 0 -0.408148 0 3.192964 0 0 -0.421668 0 3.20445 0 -1.189619 0 -0.326349 -0.398988 0 3.184957 0 +N N81 1 0.91840235 0.83654570 0.74000063 1 0 -0.199001 0 3.43537 0 0 -0.126982 0 3.65499 0 0 -0.142067 0 3.668083 0 -1.261876 0 -0.334182 -0.117184 0 3.646417 0 +N N82 1 0.08159669 0.16345328 0.25999970 1 0 -0.198925 0 3.435276 0 0 -0.126931 0 3.654935 0 0 -0.142015 0 3.66803 0 -1.261937 0 -0.334147 -0.117129 0 3.646353 0 +N N83 1 0.67214453 0.36836172 0.13111389 1 0 -0.339758 0 3.063674 0 0 -0.309258 0 3.329129 0 0 -0.319808 0 3.344982 0 -1.200868 0 -0.314801 -0.301539 0 3.31808 0 +N N84 1 0.32785757 0.63163918 0.86888604 1 0 -0.339683 0 3.063717 0 0 -0.309187 0 3.329132 0 0 -0.319733 0 3.344992 0 -1.200763 0 -0.314779 -0.301468 0 3.318082 0 +O O85 1 0.17327543 0.54254977 0.40544688 1 0 -0.797157 0 1.641793 0 0 -0.781402 0 1.940119 0 0 -0.814422 0 1.927935 0 -0.916974 0 -0.526112 -0.757031 0 1.949492 0 +O O86 1 0.82672361 0.45744921 0.59455284 1 0 -0.797175 0 1.641859 0 0 -0.781385 0 1.940151 0 0 -0.814405 0 1.927964 0 -0.916945 0 -0.526097 -0.757006 0 1.949511 0 +O O87 1 0.48096960 0.59119159 0.31697940 1 0 -0.640442 0 1.396804 0 0 -0.635612 0 1.630087 0 0 -0.659545 0 1.621974 0 -0.79268 0 -0.501612 -0.617614 0 1.636948 0 +O O88 1 0.51902974 0.40880932 0.68302106 1 0 -0.640408 0 1.396761 0 0 -0.635566 0 1.63003 0 0 -0.659505 0 1.62192 0 -0.792694 0 -0.501616 -0.617568 0 1.636898 0 +O O89 1 0.49462310 0.67353219 0.48809992 1 0 -0.869046 0 1.743503 0 0 -0.859843 0 2.020654 0 0 -0.900036 0 2.014266 0 -1.010319 0 -0.569759 -0.829796 0 2.025743 0 +O O90 1 0.50537579 0.32646582 0.51190096 1 0 -0.868983 0 1.743542 0 0 -0.859794 0 2.020719 0 0 -0.899988 0 2.014329 0 -1.010285 0 -0.569724 -0.829744 0 2.02581 0 +O O91 1 0.20301690 0.60074365 0.58465407 1 0 -0.781811 0 1.587254 0 0 -0.766312 0 1.87524 0 0 -0.798728 0 1.860041 0 -0.904401 0 -0.526101 -0.742871 0 1.886413 0 +O O92 1 0.79698214 0.39925533 0.41534687 1 0 -0.781785 0 1.587246 0 0 -0.76629 0 1.875247 0 0 -0.798702 0 1.860043 0 -0.904367 0 -0.526101 -0.742844 0 1.886421 0 +O O93 1 0.53846485 0.71157493 0.65825245 1 0 -0.644912 0 1.467198 0 0 -0.642941 0 1.715215 0 0 -0.668027 0 1.707858 0 -0.78518 0 -0.491498 -0.624746 0 1.72179 0 +O O94 1 0.46153434 0.28842501 0.34174795 1 0 -0.644882 0 1.467171 0 0 -0.642902 0 1.715185 0 0 -0.667989 0 1.707828 0 -0.785168 0 -0.491454 -0.624701 0 1.72176 0 +O O95 1 0.19913282 0.79973859 0.47310320 1 0 -0.998629 0 1.756717 0 0 -0.982339 0 2.036211 0 0 -1.022076 0 2.028443 0 -1.095457 0 -0.58983 -0.951456 0 2.041506 0 +O O96 1 0.80086760 0.20026039 0.52689717 1 0 -0.998675 0 1.756852 0 0 -0.982373 0 2.036329 0 0 -1.022114 0 2.028573 0 -1.095451 0 -0.589812 -0.951485 0 2.04162 0 +O O97 1 0.21149857 0.06114823 0.54332008 1 0 -0.77165 0 1.57949 0 0 -0.773945 0 1.861477 0 0 -0.80541 0 1.852379 0 -0.909976 0 -0.537624 -0.750244 0 1.868799 0 +O O98 1 0.78850323 0.93885075 0.45668093 1 0 -0.771642 0 1.579495 0 0 -0.773934 0 1.861472 0 0 -0.805411 0 1.8524 0 -0.909991 0 -0.537616 -0.750233 0 1.868795 0 +O O99 1 0.49947872 0.07628564 0.43816927 1 0 -1.113313 0 1.974016 0 0 -1.098623 0 2.27348 0 0 -1.141894 0 2.268386 0 -1.165103 0 -0.627469 -1.063918 0 2.27581 0 +O O100 1 0.50052170 0.92371334 0.56183110 1 0 -1.113315 0 1.973949 0 0 -1.098621 0 2.273391 0 0 -1.141893 0 2.268297 0 -1.165082 0 -0.627491 -1.063919 0 2.275722 0 +O O101 1 0.12554264 0.00486553 0.37621885 1 0 -0.686646 0 1.514307 0 0 -0.6745 0 1.770783 0 0 -0.699173 0 1.759229 0 -0.84426 0 -0.508005 -0.656265 0 1.780319 0 +O O102 1 0.87445793 0.99513441 0.62378220 1 0 -0.686667 0 1.5143 0 0 -0.674558 0 1.7708 0 0 -0.699223 0 1.759244 0 -0.844226 0 -0.508017 -0.656323 0 1.780337 0 +O O103 1 0.75757729 0.13956639 0.35230107 1 0 -0.878207 0 1.71913 0 0 -0.882869 0 2.01394 0 0 -0.924681 0 2.011327 0 -1.000828 0 -0.584687 -0.851073 0 2.016119 0 +O O104 1 0.24242190 0.86043356 0.64769933 1 0 -0.878214 0 1.71913 0 0 -0.882874 0 2.013937 0 0 -0.924689 0 2.011333 0 -1.000784 0 -0.584689 -0.85108 0 2.016116 0 +O O105 1 0.47793322 0.00051966 0.24827240 1 0 -0.717773 0 1.467571 0 0 -0.715738 0 1.719398 0 0 -0.742145 0 1.710987 0 -0.859473 0 -0.525354 -0.696511 0 1.726885 0 +O O106 1 0.52206582 0.99947932 0.75172793 1 0 -0.717733 0 1.46759 0 0 -0.715716 0 1.71943 0 0 -0.742127 0 1.71102 0 -0.859498 0 -0.525359 -0.696491 0 1.72692 0 +O O107 1 0.77573129 0.87742538 0.28705357 1 0 -0.67873 0 1.470349 0 0 -0.68093 0 1.72298 0 0 -0.7061 0 1.713496 0 -0.825167 0 -0.520373 -0.661879 0 1.730115 0 +O O108 1 0.22426913 0.12257360 0.71294741 1 0 -0.678756 0 1.470379 0 0 -0.680939 0 1.722986 0 0 -0.706111 0 1.713502 0 -0.825152 0 -0.520377 -0.661888 0 1.730121 0 +O O109 1 0.43851810 0.84796756 0.37258601 1 0 -1.028172 0 1.929706 0 0 -1.02324 0 2.243012 0 0 -1.068205 0 2.238512 0 -1.117146 0 -0.618616 -0.987407 0 2.245148 0 +O O110 1 0.56148385 0.15203238 0.62741508 1 0 -1.028219 0 1.929826 0 0 -1.023275 0 2.243121 0 0 -1.068245 0 2.238628 0 -1.11716 0 -0.618601 -0.987439 0 2.245255 0 +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 diff --git a/qmof_database/relaxed_structures/qmof-2cfc395.cif b/qmof_database/relaxed_structures/qmof-2cfc395.cif new file mode 100644 index 0000000000000000000000000000000000000000..80667ec8af14b04f2445d33fec3d84cb989aada0 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-306aa03.cif b/qmof_database/relaxed_structures/qmof-306aa03.cif new file mode 100644 index 0000000000000000000000000000000000000000..49213abe9a57d003332f154e5428667e069bead0 --- /dev/null +++ b/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 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-0.195471 -0.001226 3.93695 0.0 +N N156 1 0.02771578 0.44969160 0.32637086 1 -1.179541 -0.009166 -0.347294 -0.207209 -0.009028 3.68869 -0.006 +N N157 1 0.46340736 0.11955187 0.67165125 1 -1.237119 0.063775 -0.340059 -0.276478 0.034139 3.62274 0.053 +N N158 1 0.95907964 0.55212363 0.66991552 1 -1.237572 0.064089 -0.3381 -0.274814 0.034317 3.618487 0.053 +N N159 1 0.53871178 0.87772762 0.32828592 1 -1.234015 0.064425 -0.338959 -0.270725 0.034396 3.631435 0.053 +N N160 1 0.88588866 0.30514846 0.19000692 1 -1.194065 -0.007906 -0.347669 -0.196311 -0.007819 3.695255 -0.005 +N N161 1 0.62385205 0.11161720 0.81907052 1 -1.228084 0.059162 -0.333318 -0.270127 0.031378 3.613456 0.051 +N N162 1 0.11818999 0.70644053 0.81816308 1 -1.229919 0.059975 -0.332847 -0.266657 0.031734 3.612351 0.051 +N N163 1 0.37897573 0.88565893 0.18060087 1 -1.222946 0.0596 -0.330512 -0.266722 0.031533 3.609863 0.052 +O O164 1 0.62916430 0.39144236 0.20003158 1 -1.212456 -0.006286 -0.574541 -0.714753 -0.006367 2.191978 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0.13542570 0.46074253 0.78347101 1 -1.215019 0.044466 -0.571966 -0.760141 0.023248 2.097244 0.035 +O O175 1 0.36886425 0.67280906 0.21315328 1 -1.214519 0.044915 -0.569878 -0.753725 0.023575 2.092791 0.035 +O O176 1 0.78835746 0.32771541 0.32994085 1 -1.163945 0.069473 -0.315457 -0.57402 0.03532 2.352773 0.062 +O O177 1 0.72422498 0.00206966 0.67409073 1 -1.163122 0.085213 -0.325979 -0.590374 0.044079 2.38063 0.074 +O O178 1 0.21780532 0.66981705 0.67432758 1 -1.160385 0.086052 -0.325629 -0.58899 0.044428 2.382628 0.074 +O O179 1 0.27640401 0.99200326 0.32357332 1 -1.162068 0.088947 -0.326214 -0.589009 0.045909 2.401315 0.077 +O O180 1 0.73017415 0.20068159 0.64829275 1 -1.159737 0.062621 -0.318127 -0.561475 0.032743 2.322355 0.055 +O O181 1 0.78308072 0.54776317 0.34796043 1 -1.12213 -0.000237 -0.303992 -0.50767 -0.001173 2.399037 0.001 +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 diff --git a/qmof_database/relaxed_structures/qmof-3895a30.cif b/qmof_database/relaxed_structures/qmof-3895a30.cif new file mode 100644 index 0000000000000000000000000000000000000000..7acac317781df72910fdb7e783f292abff94a056 --- /dev/null +++ b/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 +H H60 1 0.98723873 0.30996569 0.35538241 1 0 0.253849 0 0.947573 0 0 0.242936 0 1.007485 0 0 0.248983 0 1.003924 0 0.440581 0 0.280641 0.238696 0 1.009722 0 +H H61 1 0.51276333 0.69003484 0.85538197 1 0 0.253831 0 0.947622 0 0 0.242911 0 1.007546 0 0 0.248958 0 1.003986 0 0.440567 0 0.280623 0.238671 0 1.00978 0 +H H62 1 0.01276297 0.69003377 0.64461627 1 0 0.253869 0 0.947522 0 0 0.242958 0 1.007437 0 0 0.249005 0 1.003876 0 0.440567 0 0.28063 0.238718 0 1.00967 0 +H H63 1 0.48723861 0.30996676 0.14461803 1 0 0.25383 0 0.947629 0 0 0.24292 0 1.007541 0 0 0.248967 0 1.00398 0 0.440571 0 0.280644 0.238681 0 1.009777 0 +C C64 1 0.17988983 0.61985620 0.17524399 1 0 -0.098924 0 3.784044 0 0 -0.076639 0 4.028439 0 0 -0.090295 0 4.055112 0 -0.043422 0 -0.03477 -0.067131 0 4.010031 0 +C C65 1 0.32011115 0.38013896 0.67524311 1 0 -0.098799 0 3.783952 0 0 -0.076531 0 4.028317 0 0 -0.090192 0 4.054997 0 -0.043596 0 -0.034792 -0.067022 0 4.009908 0 +C C66 1 0.82011857 0.38014111 0.82475733 1 0 -0.09879 0 3.783934 0 0 -0.076507 0 4.028325 0 0 -0.090166 0 4.055004 0 -0.043659 0 -0.034744 -0.066998 0 4.009916 0 +C C67 1 0.67988651 0.61986157 0.32475601 1 0 -0.098821 0 3.78394 0 0 -0.076557 0 4.028335 0 0 -0.090214 0 4.05501 0 -0.043417 0 -0.034785 -0.067049 0 4.009926 0 +C C68 1 0.21183470 0.48861170 0.14478290 1 0 0.294513 0 3.887657 0 0 0.269235 0 4.152013 0 0 0.287944 0 4.164763 0 0.714592 0 0.083817 0.256208 0 4.142779 0 +C C69 1 0.28816815 0.51138776 0.64478113 1 0 0.294358 0 3.887709 0 0 0.269142 0 4.151997 0 0 0.287852 0 4.164748 0 0.714621 0 0.083878 0.256117 0 4.142759 0 +C C70 1 0.78817406 0.51138883 0.85521710 1 0 0.294419 0 3.88762 0 0 0.269123 0 4.152 0 0 0.287832 0 4.164749 0 0.713725 0 0.083766 0.256097 0 4.142765 0 +C C71 1 0.71183066 0.48861063 0.35521666 1 0 0.294334 0 3.887812 0 0 0.269088 0 4.152153 0 0 0.287798 0 4.164905 0 0.714158 0 0.083776 0.256061 0 4.142918 0 +C C72 1 0.21402916 0.49891983 0.08162971 1 0 -0.03202 0 3.667687 0 0 -0.016282 0 3.941901 0 0 -0.020033 0 3.961734 0 -0.0858 0 -0.037987 -0.014188 0 3.928933 0 +C C73 1 0.28597702 0.50107211 0.58162883 1 0 -0.031877 0 3.667801 0 0 -0.01616 0 3.941999 0 0 -0.019907 0 3.961829 0 -0.08558 0 -0.037996 -0.014068 0 3.929036 0 +C C74 1 0.78597797 0.50107855 0.91837029 1 0 -0.032006 0 3.667707 0 0 -0.016271 0 3.941936 0 0 -0.020013 0 3.961762 0 -0.085823 0 -0.038003 -0.014178 0 3.928971 0 +C C75 1 0.71401854 0.49892198 0.41837029 1 0 -0.031939 0 3.667738 0 0 -0.016213 0 3.941948 0 0 -0.019963 0 3.961784 0 -0.085831 0 -0.037995 -0.014117 0 3.928978 0 +C C76 1 0.18389143 0.62326826 0.05124664 1 0 -0.153256 0 3.795311 0 0 -0.192395 0 4.057823 0 0 -0.188944 0 4.075491 0 0.104136 0 -0.10262 -0.193364 0 4.044647 0 +C C77 1 0.31611209 0.37672475 0.55124532 1 0 -0.153294 0 3.795621 0 0 -0.192467 0 4.058146 0 0 -0.189018 0 4.075823 0 0.104083 0 -0.102581 -0.193439 0 4.044969 0 +C C78 1 0.81611444 0.37673120 0.94875380 1 0 -0.153224 0 3.795349 0 0 -0.192422 0 4.057882 0 0 -0.188962 0 4.075525 0 0.104196 0 -0.102607 -0.193392 0 4.044705 0 +C C79 1 0.68388069 0.62326933 0.44875292 1 0 -0.153374 0 3.795445 0 0 -0.192509 0 4.057966 0 0 -0.189057 0 4.075628 0 0.104046 0 -0.102601 -0.193478 0 4.04479 0 +C C80 1 0.15291640 0.74824711 0.08284858 1 0 0.109574 0 3.842146 0 0 0.121604 0 4.114809 0 0 0.119735 0 4.137135 0 -0.039398 0 -0.007197 0.122781 0 4.09931 0 +C C81 1 0.34709279 0.25174697 0.58284902 1 0 0.109473 0 3.842522 0 0 0.121549 0 4.115126 0 0 0.119674 0 4.13746 0 -0.039461 0 -0.00721 0.122734 0 4.099618 0 +C C82 1 0.84709224 0.25175234 0.91715186 1 0 0.109458 0 3.842403 0 0 0.12154 0 4.114991 0 0 0.119665 0 4.137329 0 -0.039455 0 -0.007213 0.122722 0 4.099484 0 +C C83 1 0.65291006 0.74825034 0.41715098 1 0 0.10961 0 3.842208 0 0 0.121612 0 4.11491 0 0 0.119744 0 4.137237 0 -0.039426 0 -0.007175 0.12279 0 4.099409 0 +C C84 1 0.15194045 0.74672635 0.14371611 1 0 -0.139695 0 3.752928 0 0 -0.176529 0 4.010516 0 0 -0.172922 0 4.029747 0 0.024037 0 -0.092413 -0.178774 0 3.997024 0 +C C85 1 0.34806644 0.25327204 0.64371523 1 0 -0.139712 0 3.753202 0 0 -0.17658 0 4.01079 0 0 -0.172962 0 4.030037 0 0.024192 0 -0.092425 -0.178827 0 3.997295 0 +C C86 1 0.84806554 0.25327418 0.85628433 1 0 -0.139746 0 3.753138 0 0 -0.176587 0 4.010708 0 0 -0.172979 0 4.029943 0 0.024711 0 -0.092416 -0.178833 0 3.997215 0 +C C87 1 0.65193792 0.74672635 0.35628389 1 0 -0.139703 0 3.753144 0 0 -0.176534 0 4.010729 0 0 -0.17293 0 4.029961 0 0.024409 0 -0.092426 -0.17878 0 3.997235 0 +C C88 1 0.17624708 0.63267854 0.23857791 1 0 0.182438 0 3.678176 0 0 0.13387 0 3.932019 0 0 0.150524 0 3.943564 0 0.644913 0 0.082347 0.12294 0 3.924006 0 +C C89 1 0.32375461 0.36732307 0.73857747 1 0 0.182538 0 3.678441 0 0 0.133939 0 3.932268 0 0 0.1506 0 3.94382 0 0.644906 0 0.082443 0.123009 0 3.92425 0 +C C90 1 0.82375854 0.36731877 0.76142253 1 0 0.182498 0 3.67795 0 0 0.133917 0 3.931804 0 0 0.150579 0 3.94335 0 0.644794 0 0.082382 0.122988 0 3.923791 0 +C C91 1 0.67624594 0.63267854 0.26142209 1 0 0.182643 0 3.678299 0 0 0.134026 0 3.932129 0 0 0.150687 0 3.943682 0 0.644792 0 0.082456 0.123095 0 3.924111 0 +C C92 1 0.17856844 0.56510432 0.33911616 1 0 0.003177 0 3.672801 0 0 -0.05371 0 3.927665 0 0 -0.050122 0 3.941792 0 0.28627 0 -0.070353 -0.056109 0 3.918056 0 +C C93 1 0.32143175 0.43489622 0.83911572 1 0 0.003237 0 3.672751 0 0 -0.053678 0 3.927583 0 0 -0.050082 0 3.941713 0 0.286537 0 -0.070353 -0.056075 0 3.917975 0 +C C94 1 0.82143604 0.43489514 0.66088340 1 0 0.003021 0 3.673005 0 0 -0.053877 0 3.927802 0 0 -0.050282 0 3.941931 0 0.286475 0 -0.070344 -0.056271 0 3.91819 0 +C C95 1 0.67856476 0.56510646 0.16088428 1 0 0.003139 0 3.672898 0 0 -0.053685 0 3.927541 0 0 -0.050088 0 3.941663 0 0.286816 0 -0.070317 -0.05608 0 3.91793 0 +C C96 1 0.22569937 0.43745768 0.37616310 1 0 0.008335 0 3.658845 0 0 -0.048795 0 3.919887 0 0 -0.045041 0 3.932006 0 0.278208 0 -0.078896 -0.051565 0 3.911686 0 +C C97 1 0.27430348 0.56254178 0.87616266 1 0 0.008251 0 3.658965 0 0 -0.04884 0 3.919951 0 0 -0.045089 0 3.932073 0 0.278195 0 -0.078906 -0.051611 0 3.911749 0 +C C98 1 0.77430071 0.56253963 0.62383646 1 0 0.008299 0 3.658912 0 0 -0.048708 0 3.919789 0 0 -0.044962 0 3.931917 0 0.278087 0 -0.078868 -0.051479 0 3.911591 0 +C C99 1 0.72569719 0.43746090 0.12383734 1 0 0.008374 0 3.658782 0 0 -0.048693 0 3.919685 0 0 -0.044927 0 3.931787 0 0.278052 0 -0.078875 -0.051461 0 3.911488 0 +C C100 1 0.17668161 0.17856224 0.38886445 1 0 0.033042 0 3.668847 0 0 -0.024495 0 3.934308 0 0 -0.020781 0 3.948408 0 0.252789 0 -0.079788 -0.026819 0 3.923218 0 +C C101 1 0.32331822 0.82143507 0.88886401 1 0 0.033129 0 3.668682 0 0 -0.024498 0 3.934288 0 0 -0.020786 0 3.948391 0 0.25279 0 -0.07976 -0.02682 0 3.923192 0 +C C102 1 0.82331732 0.82143722 0.61113511 1 0 0.033133 0 3.668688 0 0 -0.024457 0 3.934261 0 0 -0.020763 0 3.948375 0 0.252428 0 -0.07976 -0.026772 0 3.923152 0 +C C103 1 0.67668348 0.17856439 0.11113599 1 0 0.033254 0 3.668524 0 0 -0.024305 0 3.934071 0 0 -0.020614 0 3.94818 0 0.252792 0 -0.079714 -0.02662 0 3.922973 0 +C C104 1 0.05942192 0.04103492 0.37267445 1 0 -0.088218 0 3.713572 0 0 -0.119193 0 3.968995 0 0 -0.120618 0 3.985676 0 -0.039721 0 -0.175581 -0.11808 0 3.957505 0 +C C105 1 0.44057815 0.95896454 0.87267490 1 0 -0.088232 0 3.713524 0 0 -0.1192 0 3.968986 0 0 -0.120626 0 3.985668 0 -0.039696 0 -0.175572 -0.118089 0 3.957499 0 +C C106 1 0.94057574 0.95896562 0.62732599 1 0 -0.08829 0 3.713595 0 0 -0.119258 0 3.969062 0 0 -0.120688 0 3.985754 0 -0.039766 0 -0.175617 -0.118147 0 3.957578 0 +C C107 1 0.55942240 0.04103706 0.12732643 1 0 -0.088217 0 3.713486 0 0 -0.119207 0 3.968969 0 0 -0.120634 0 3.985657 0 -0.039729 0 -0.175556 -0.118095 0 3.957483 0 +C C108 1 0.10956219 0.91525862 0.41065594 1 0 -0.292253 0 3.733304 0 0 -0.363194 0 3.974668 0 0 -0.36602 0 3.986466 0 -0.032342 0 -0.2608 -0.360781 0 3.965717 0 +C C109 1 0.39043511 0.08474084 0.91065594 1 0 -0.292198 0 3.733347 0 0 -0.363148 0 3.974671 0 0 -0.365969 0 3.986474 0 -0.032347 0 -0.260801 -0.360745 0 3.965708 0 +C C110 1 0.89043282 0.08474299 0.58934626 1 0 -0.29214 0 3.733351 0 0 -0.363117 0 3.974648 0 0 -0.365942 0 3.98645 0 -0.032324 0 -0.260751 -0.360701 0 3.965688 0 +C C111 1 0.60956128 0.91526077 0.08934494 1 0 -0.292267 0 3.733255 0 0 -0.363204 0 3.97461 0 0 -0.366025 0 3.986412 0 -0.0324 0 -0.260809 -0.3608 0 3.965653 0 +Br Br112 1 0.25735879 0.33096107 0.03780516 1 0 -0.031345 0 1.300984 0 0 -0.018544 0 1.559463 0 0 -0.022388 0 1.552657 0 -0.063065 0 0.05749 -0.016582 0 1.567141 0 +Br Br113 1 0.24263906 0.66903087 0.53780207 1 0 -0.03139 0 1.300837 0 0 -0.018584 0 1.559328 0 0 -0.022429 0 1.552524 0 -0.063298 0 0.057473 -0.016623 0 1.56701 0 +Br Br114 1 0.74263827 0.66903409 0.96219572 1 0 -0.031334 0 1.300947 0 0 -0.018531 0 1.559445 0 0 -0.022379 0 1.552635 0 -0.063037 0 0.057495 -0.01657 0 1.567127 0 +Br Br115 1 0.75734516 0.33096107 0.46219528 1 0 -0.031358 0 1.300922 0 0 -0.018559 0 1.559427 0 0 -0.022405 0 1.552624 0 -0.063032 0 0.057482 -0.016594 0 1.5671 0 +N N116 1 0.19095783 0.53048218 0.27641084 1 0 -0.35097 0 3.206994 0 0 -0.262102 0 3.492102 0 0 -0.281827 0 3.504065 0 -1.219511 0 -0.357752 -0.250416 0 3.484948 0 +N N117 1 0.30904466 0.46951406 0.77640908 1 0 -0.351183 0 3.207363 0 0 -0.26223 0 3.492368 0 0 -0.281971 0 3.504344 0 -1.219526 0 -0.357867 -0.250544 0 3.485214 0 +N N118 1 0.80904978 0.46952050 0.72358783 1 0 -0.351034 0 3.206931 0 0 -0.262131 0 3.492017 0 0 -0.281869 0 3.503991 0 -1.219432 0 -0.35776 -0.250444 0 3.484861 0 +N N119 1 0.69095324 0.53048862 0.22358960 1 0 -0.351199 0 3.207374 0 0 -0.262217 0 3.492316 0 0 -0.281967 0 3.5043 0 -1.219519 0 -0.357856 -0.250531 0 3.485161 0 +N N120 1 0.12946882 0.30314372 0.35373948 1 0 -0.435401 0 3.25526 0 0 -0.356988 0 3.508417 0 0 -0.376494 0 3.519423 0 -1.096803 0 -0.486582 -0.34127 0 3.498863 0 +N N121 1 0.37053252 0.69685466 0.85373948 1 0 -0.435406 0 3.255364 0 0 -0.356983 0 3.508537 0 0 -0.376487 0 3.519543 0 -1.096893 0 -0.486584 -0.34126 0 3.498975 0 +N N122 1 0.87053137 0.69685466 0.64626008 1 0 -0.435384 0 3.255167 0 0 -0.356989 0 3.508318 0 0 -0.376495 0 3.519332 0 -1.096766 0 -0.486611 -0.341273 0 3.498767 0 +N N123 1 0.62946803 0.30314694 0.14626141 1 0 -0.435453 0 3.255097 0 0 -0.357064 0 3.50827 0 0 -0.376576 0 3.519279 0 -1.096908 0 -0.486668 -0.341356 0 3.498728 0 +N N124 1 0.42371616 0.20654284 0.26164999 1 0 -0.584931 0 2.820218 0 0 -0.531297 0 3.1531 0 0 -0.552417 0 3.150029 0 -0.382583 0 -0.31995 -0.518945 0 3.157145 0 +N N125 1 0.07628704 0.79345984 0.76164867 1 0 -0.58484 0 2.820138 0 0 -0.531216 0 3.153059 0 0 -0.552335 0 3.149987 0 -0.38243 0 -0.319959 -0.518866 0 3.157108 0 +N N126 1 0.57628392 0.79345447 0.73834913 1 0 -0.58501 0 2.81982 0 0 -0.531362 0 3.152726 0 0 -0.55249 0 3.149658 0 -0.382691 0 -0.31999 -0.519007 0 3.156776 0 +N N127 1 0.92371375 0.20654391 0.23835089 1 0 -0.584973 0 2.820179 0 0 -0.531344 0 3.153104 0 0 -0.552466 0 3.150034 0 -0.382693 0 -0.319966 -0.518984 0 3.157128 0 +N N128 1 0.41340201 0.07756982 0.26946793 1 0 0.402234 0 4.183218 0 0 0.435417 0 4.458329 0 0 0.450576 0 4.485333 0 -0.345133 0 0.095277 0.425264 0 4.441556 0 +N N129 1 0.08660421 0.92243500 0.76946793 1 0 0.402006 0 4.183313 0 0 0.435182 0 4.458426 0 0 0.45034 0 4.485436 0 -0.345193 0 0.095188 0.425031 0 4.441647 0 +N N130 1 0.58660053 0.92243715 0.73053163 1 0 0.402254 0 4.183368 0 0 0.435406 0 4.458499 0 0 0.450565 0 4.485505 0 -0.345268 0 0.095302 0.425255 0 4.441725 0 +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 diff --git a/qmof_database/relaxed_structures/qmof-3926452.cif b/qmof_database/relaxed_structures/qmof-3926452.cif new file mode 100644 index 0000000000000000000000000000000000000000..6f805cdc6cf7b18de578af0bdf81a9eacf8ad53c --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-3bf57c7.cif b/qmof_database/relaxed_structures/qmof-3bf57c7.cif new file mode 100644 index 0000000000000000000000000000000000000000..b734a1e429ad92b976b769388e4145e62e7f2b6f --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-3c02628.cif b/qmof_database/relaxed_structures/qmof-3c02628.cif new file mode 100644 index 0000000000000000000000000000000000000000..1be1fb4aa46133e4ed16ec07e90c9b59e0fb50ea --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-3d2b999.cif b/qmof_database/relaxed_structures/qmof-3d2b999.cif new file mode 100644 index 0000000000000000000000000000000000000000..41ed018db3833da66953ba641a6134d5478efacf --- /dev/null +++ b/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 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-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 diff --git a/qmof_database/relaxed_structures/qmof-40ed74e.cif b/qmof_database/relaxed_structures/qmof-40ed74e.cif new file mode 100644 index 0000000000000000000000000000000000000000..89660b6641dd229a49d021496507c6fbe1503d2f --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-42dbbc2.cif b/qmof_database/relaxed_structures/qmof-42dbbc2.cif new file mode 100644 index 0000000000000000000000000000000000000000..7bad88a133a1c37cea3b3d4a4a2d2239d59edd1b --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-49cb885.cif b/qmof_database/relaxed_structures/qmof-49cb885.cif new file mode 100644 index 0000000000000000000000000000000000000000..e63b04db5494de76d094da79d1b7a242860a842d --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-4c97440.cif b/qmof_database/relaxed_structures/qmof-4c97440.cif new file mode 100644 index 0000000000000000000000000000000000000000..f9b8b7330be9273d932573024e7d4f0e6dd1e633 --- /dev/null +++ b/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 +H H28 1 0.66252491 0.35172385 0.94089623 1 0 0.108753 0 0.969159 0 0 0.118002 0 1.033029 0 0 0.120625 0 1.03242 0 0 0.101734 0.116084 0 1.033571 0 +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 +C C33 1 0.85163587 0.00411253 0.21843343 1 0 5.3e-05 0 3.630952 0 0 -0.038803 0 3.896366 0 0 -0.032515 0 3.903398 0 0 0.046581 -0.043375 0 3.892438 0 +C C34 1 0.35164529 0.50411059 0.28156628 1 0 4.2e-05 0 3.631075 0 0 -0.038803 0 3.896505 0 0 -0.032506 0 3.903536 0 0 0.046529 -0.043383 0 3.892584 0 +C C35 1 0.14835757 0.99588959 0.78156569 1 0 6.1e-05 0 3.63094 0 0 -0.038773 0 3.896377 0 0 -0.032479 0 3.903408 0 0 0.046559 -0.043352 0 3.89246 0 +C C36 1 0.65927869 0.52744260 0.79553491 1 0 0.407454 0 3.811099 0 0 0.379391 0 4.092539 0 0 0.396678 0 4.096838 0 0 0.226055 0.36735 0 4.089889 0 +C C37 1 0.84072011 0.97255646 0.29553483 1 0 0.407336 0 3.811003 0 0 0.379242 0 4.09251 0 0 0.396527 0 4.096814 0 0 0.225973 0.367198 0 4.089868 0 +C C38 1 0.34072456 0.47255515 0.20446308 1 0 0.407373 0 3.811134 0 0 0.379295 0 4.09259 0 0 0.39658 0 4.09689 0 0 0.226094 0.367254 0 4.089949 0 +C C39 1 0.15928239 0.02744493 0.70446315 1 0 0.407299 0 3.811125 0 0 0.379231 0 4.092582 0 0 0.396518 0 4.096882 0 0 0.226041 0.367188 0 4.089949 0 +C C40 1 0.02983576 0.65523391 0.76636160 1 0 0.177649 0 3.806139 0 0 0.181622 0 4.04583 0 0 0.184957 0 4.068113 0 0 0.109647 0.179236 0 4.031022 0 +C C41 1 0.47016292 0.84476765 0.26636000 1 0 0.177717 0 3.806112 0 0 0.181573 0 4.045969 0 0 0.184909 0 4.068255 0 0 0.109654 0.179186 0 4.031158 0 +C C42 1 0.97016547 0.34476458 0.23363866 1 0 0.177655 0 3.806354 0 0 0.181614 0 4.046067 0 0 0.18495 0 4.068353 0 0 0.109645 0.179227 0 4.031256 0 +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 +C C45 1 0.27277353 0.75934923 0.28808752 1 0 -0.140691 0 3.712941 0 0 -0.16253 0 3.966393 0 0 -0.166863 0 3.98672 0 0 -0.092688 -0.159607 0 3.953002 0 +C C46 1 0.77278482 0.25935038 0.21191304 1 0 -0.140763 0 3.713065 0 0 -0.162633 0 3.96653 0 0 -0.166965 0 3.986855 0 0 -0.092702 -0.159715 0 3.953149 0 +C C47 1 0.72722301 0.24064925 0.71191388 1 0 -0.140702 0 3.713128 0 0 -0.162555 0 3.96657 0 0 -0.166888 0 3.986899 0 0 -0.092652 -0.159635 0 3.953186 0 +C C48 1 0.42949988 0.78984142 0.73570142 1 0 -0.039352 0 3.751448 0 0 -0.057608 0 4.00967 0 0 -0.058438 0 4.030625 0 0 -0.086636 -0.057096 0 3.995652 0 +C C49 1 0.07049320 0.71015850 0.23570091 1 0 -0.039429 0 3.751469 0 0 -0.057655 0 4.009657 0 0 -0.058483 0 4.030607 0 0 -0.086646 -0.05714 0 3.995624 0 +C C50 1 0.57049729 0.21015852 0.26429883 1 0 -0.039324 0 3.751359 0 0 -0.057578 0 4.009591 0 0 -0.058405 0 4.030539 0 0 -0.086632 -0.057063 0 3.995567 0 +C C51 1 0.92950632 0.28984143 0.76430049 1 0 -0.039452 0 3.751458 0 0 -0.057708 0 4.009727 0 0 -0.058533 0 4.030678 0 0 -0.08668 -0.057188 0 3.995691 0 +C C52 1 0.44431339 0.75576439 0.66038261 1 0 -0.051122 0 3.733588 0 0 -0.068894 0 3.987602 0 0 -0.070192 0 4.007102 0 0 -0.088391 -0.068011 0 3.974667 0 +C C53 1 0.05568030 0.74423799 0.16038221 1 0 -0.051132 0 3.733606 0 0 -0.068928 0 3.987616 0 0 -0.070209 0 4.00712 0 0 -0.088408 -0.068039 0 3.974676 0 +C C54 1 0.55567941 0.24423627 0.33961707 1 0 -0.051096 0 3.733616 0 0 -0.068898 0 3.987643 0 0 -0.070187 0 4.007151 0 0 -0.088408 -0.068015 0 3.9747 0 +C C55 1 0.94432220 0.25576340 0.83961748 1 0 -0.050974 0 3.73352 0 0 -0.068788 0 3.987561 0 0 -0.070085 0 4.007061 0 0 -0.088377 -0.067902 0 3.974611 0 +C C56 1 0.24941959 0.67356845 0.63719663 1 0 -0.12469 0 3.728856 0 0 -0.144985 0 3.981253 0 0 -0.147813 0 4.000936 0 0 -0.094857 -0.143291 0 3.968702 0 +C C57 1 0.25057561 0.82643234 0.13719488 1 0 -0.124628 0 3.728857 0 0 -0.144938 0 3.981279 0 0 -0.147767 0 4.000957 0 0 -0.094873 -0.143251 0 3.968742 0 +C C58 1 0.75058196 0.32643076 0.36280135 1 0 -0.124714 0 3.728845 0 0 -0.145001 0 3.981239 0 0 -0.147832 0 4.000922 0 0 -0.094865 -0.14331 0 3.968693 0 +C C59 1 0.74942252 0.17356978 0.86280253 1 0 -0.124743 0 3.72865 0 0 -0.145031 0 3.981056 0 0 -0.147862 0 4.000741 0 0 -0.094916 -0.143339 0 3.968511 0 +C C60 1 0.03717674 0.62276720 0.68923054 1 0 0.123382 0 3.761104 0 0 0.125324 0 3.991764 0 0 0.125081 0 4.017446 0 0 0.092924 0.125406 0 3.974835 0 +C C61 1 0.46281827 0.87723245 0.18922905 1 0 0.123249 0 3.761331 0 0 0.125221 0 3.991968 0 0 0.124972 0 4.017649 0 0 0.092944 0.125304 0 3.975047 0 +C C62 1 0.96282650 0.37723055 0.31076744 1 0 0.123295 0 3.761186 0 0 0.12526 0 3.991802 0 0 0.125013 0 4.017485 0 0 0.092916 0.125345 0 3.974875 0 +C C63 1 0.53717720 0.12276895 0.81076893 1 0 0.123339 0 3.760988 0 0 0.125309 0 3.991625 0 0 0.125063 0 4.017305 0 0 0.092957 0.125388 0 3.974713 0 +C C64 1 0.39577169 0.57223791 0.95380118 1 0 -0.130462 0 3.7448 0 0 -0.156015 0 4.003563 0 0 -0.158534 0 4.022498 0 0 -0.091666 -0.154328 0 3.990897 0 +C C65 1 0.10422395 0.92776476 0.45380085 1 0 -0.130441 0 3.744853 0 0 -0.156047 0 4.003603 0 0 -0.158566 0 4.022542 0 0 -0.091679 -0.154359 0 3.990929 0 +C C66 1 0.60422675 0.42776494 0.04619908 1 0 -0.130442 0 3.744788 0 0 -0.156044 0 4.003563 0 0 -0.158564 0 4.022508 0 0 -0.091665 -0.154357 0 3.990891 0 +C C67 1 0.89577322 0.07223518 0.54619940 1 0 -0.130453 0 3.744878 0 0 -0.156053 0 4.003655 0 0 -0.15857 0 4.022594 0 0 -0.0917 -0.154366 0 3.990987 0 +C C68 1 0.48849613 0.48841032 0.92245955 1 0 0.256331 0 3.761458 0 0 0.244651 0 4.02625 0 0 0.252553 0 4.043188 0 0 0.076822 0.239176 0 4.014733 0 +C C69 1 0.01150242 0.01158887 0.42245946 1 0 0.256345 0 3.761383 0 0 0.244652 0 4.026208 0 0 0.252556 0 4.043146 0 0 0.076831 0.239179 0 4.014691 0 +C C70 1 0.51149199 0.51159035 0.07754128 1 0 0.256381 0 3.761371 0 0 0.244596 0 4.02633 0 0 0.252498 0 4.043267 0 0 0.076773 0.239124 0 4.014814 0 +C C71 1 0.98850210 0.98841179 0.57753966 1 0 0.256312 0 3.761459 0 0 0.244566 0 4.026355 0 0 0.252471 0 4.04329 0 0 0.076823 0.239093 0 4.01484 0 +C C72 1 0.59174522 0.41631248 0.96749573 1 0 -0.150887 0 3.745449 0 0 -0.170754 0 3.995304 0 0 -0.174201 0 4.015436 0 0 -0.096427 -0.1684 0 3.981842 0 +C C73 1 0.90825379 0.08369013 0.46749606 1 0 -0.150899 0 3.745444 0 0 -0.170776 0 3.995297 0 0 -0.17422 0 4.015425 0 0 -0.096443 -0.168427 0 3.981842 0 +C C74 1 0.40825696 0.58368818 0.03250509 1 0 -0.150928 0 3.745372 0 0 -0.170788 0 3.995252 0 0 -0.174216 0 4.015392 0 0 -0.096439 -0.168439 0 3.981798 0 +C C75 1 0.09174605 0.91631053 0.53250306 1 0 -0.150877 0 3.745419 0 0 -0.170742 0 3.995285 0 0 -0.174173 0 4.015425 0 0 -0.096434 -0.168393 0 3.981823 0 +I I76 1 0.26008423 0.37433915 0.54419824 1 0 -0.340665 0 1.675514 0 0 -0.277082 0 2.109245 0 0 -0.294695 0 2.069854 0 0 -0.149075 -0.263858 0 2.13598 0 +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 diff --git a/qmof_database/relaxed_structures/qmof-508f964.cif b/qmof_database/relaxed_structures/qmof-508f964.cif new file mode 100644 index 0000000000000000000000000000000000000000..36c29ea0b54ea66ef6a39b06c438683cac8288b5 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-53b6a0f.cif b/qmof_database/relaxed_structures/qmof-53b6a0f.cif new file mode 100644 index 0000000000000000000000000000000000000000..9a838ab72e0b43e898c01e301158c923b3f9d89d --- /dev/null +++ b/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 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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 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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 diff --git a/qmof_database/relaxed_structures/qmof-5692fe2.cif b/qmof_database/relaxed_structures/qmof-5692fe2.cif new file mode 100644 index 0000000000000000000000000000000000000000..be87fb33f2f8b6189bd671075ecf561e98325bf7 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-56d364d.cif b/qmof_database/relaxed_structures/qmof-56d364d.cif new file mode 100644 index 0000000000000000000000000000000000000000..37724430cdfd92067b4a55e59e773c0ae1a61195 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-5811114.cif b/qmof_database/relaxed_structures/qmof-5811114.cif new file mode 100644 index 0000000000000000000000000000000000000000..f4c0d7c479c8ad0181ef180c605b44cd0b0bf530 --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-5f1347b.cif b/qmof_database/relaxed_structures/qmof-5f1347b.cif new file mode 100644 index 0000000000000000000000000000000000000000..d1cfc5f31db07647b1582bcd61b40a127db29d5a --- /dev/null +++ b/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 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0.001 -0.855058 0.021268 2.296835 0.009 -0.890661 0.02043 2.278119 0.007 -0.40237 -0.82912 0.022186 2.308083 0.01 +O O122 1 0.39696602 0.10826354 0.05357504 1 -0.901558 0.012929 2.016438 0.001 -0.855077 0.021267 2.296949 0.009 -0.890682 0.020429 2.278235 0.007 -0.402359 -0.829138 0.022187 2.308197 0.01 +O O123 1 0.60303687 0.10826268 0.55357452 1 -0.901557 -0.012927 2.01638 -0.001 -0.855061 -0.021266 2.296897 -0.009 -0.890674 -0.02043 2.278172 -0.007 -0.402372 -0.829126 -0.022184 2.308149 -0.01 +O O124 1 0.40118813 0.80611673 0.84134537 1 -0.902227 0.003053 1.977714 -0.001 -0.859593 0.005957 2.267988 0.002 -0.889217 0.004045 2.246637 0.002 -0.428006 -0.83783 0.00787 2.28264 0.003 +O O125 1 0.59881585 0.80611381 0.34134878 1 -0.902141 -0.00305 1.977831 0.001 -0.859551 -0.005955 2.268132 -0.002 -0.889178 -0.004043 2.246788 -0.002 -0.427971 -0.837767 -0.007866 2.282766 -0.003 +O O126 1 0.59881832 0.19388229 0.15865060 1 -0.902204 -0.003051 1.977857 0.001 -0.859621 -0.005955 2.268113 -0.002 -0.889246 -0.004043 2.246766 -0.002 -0.427986 -0.837848 -0.007867 2.282769 -0.003 +O O127 1 0.40118246 0.19388115 0.65864995 1 -0.902205 0.003049 1.977653 -0.001 -0.859613 0.005955 2.267915 0.002 -0.889235 0.004043 2.246569 0.002 -0.427982 -0.837838 0.007866 2.282564 0.003 +O O128 1 0.35367644 0.49999678 0.75000143 1 -0.998451 -0.008531 1.517498 -0.013 -1.02365 -0.000132 1.817184 -0.004 -1.061918 -0.000167 1.807431 -0.003 -0.692483 -0.994623 0.001423 1.825093 -0.004 +O O129 1 0.64632492 0.49999715 0.24999580 1 -0.998413 0.008533 1.517506 0.013 -1.023608 0.000133 1.817173 0.004 -1.061873 0.000169 1.807418 0.003 -0.692467 -0.994566 -0.001422 1.825093 0.004 +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 diff --git a/qmof_database/relaxed_structures/qmof-640eeb6.cif b/qmof_database/relaxed_structures/qmof-640eeb6.cif new file mode 100644 index 0000000000000000000000000000000000000000..e397a4c95e5b035c65d31c74ae84fb955e84ea4c --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-65356da.cif b/qmof_database/relaxed_structures/qmof-65356da.cif new file mode 100644 index 0000000000000000000000000000000000000000..1c77f299a75e3838b6d21345e8d0aa9c90b7ae2a --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-6ae77da.cif b/qmof_database/relaxed_structures/qmof-6ae77da.cif new file mode 100644 index 0000000000000000000000000000000000000000..8257a19d1b398faab1369eed18cad1a1985fb6f0 --- /dev/null +++ b/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 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0.040364 0.07433 0.000646 3.952251 0.001 +C C140 1 0.12624949 0.83008603 0.84416360 1 0.45586 0.001388 0.047268 0.038861 0.000882 3.872664 0.001 +C C141 1 0.87373572 0.16991426 0.34419126 1 0.455226 0.00139 0.047042 0.038261 0.000881 3.873424 0.001 +C C142 1 0.62624011 0.66990420 0.84415171 1 0.455734 0.001385 0.047331 0.039093 0.00088 3.872172 0.001 +C C143 1 0.37375220 0.33009676 0.34419079 1 0.454679 0.001388 0.047079 0.03835 0.000882 3.873128 0.001 +C C144 1 0.89687161 0.05810040 0.77333721 1 0.357297 -0.000595 -0.154065 -0.114035 -0.00063 3.92663 0.0 +C C145 1 0.10315677 0.94191561 0.27337289 1 0.357253 -0.000591 -0.154444 -0.114271 -0.000626 3.926658 0.0 +C C146 1 0.39690733 0.44184523 0.77323650 1 0.358877 -0.000595 -0.154598 -0.114809 -0.000629 3.926811 0.0 +C C147 1 0.60315414 0.55810654 0.27336801 1 0.357384 -0.000591 -0.154223 -0.114103 -0.000627 3.926679 0.0 +S S148 1 0.14278111 0.62436653 0.73523945 1 0.193042 -0.004187 0.049462 0.048415 -0.003517 2.767106 -0.002 +S S149 1 0.85725759 0.37563116 0.23523686 1 0.193221 -0.00419 0.049287 0.048203 -0.00352 2.766125 -0.002 +S S150 1 0.64279795 0.87562888 0.73523390 1 0.192946 -0.004186 0.049391 0.048368 -0.003516 2.767457 -0.002 +S S151 1 0.35725967 0.12437874 0.23524194 1 0.193163 -0.004191 0.049333 0.048254 -0.003521 2.766376 -0.002 +Br Br152 1 0.41794309 0.02500525 0.82160983 1 -0.554375 -0.174424 -0.285415 -0.494778 -0.132035 1.144834 -0.129 +Br Br153 1 0.58223921 0.97501067 0.32153185 1 -0.554312 -0.174359 -0.285442 -0.494836 -0.132006 1.14497 -0.129 +Br Br154 1 0.91788391 0.47498975 0.82160434 1 -0.554384 -0.174456 -0.285363 -0.494724 -0.132068 1.144897 -0.129 +Br Br155 1 0.08222390 0.52499968 0.32153782 1 -0.554453 -0.174344 -0.285395 -0.494843 -0.131995 1.145053 -0.129 +Br Br156 1 0.00200377 0.98412655 0.98690630 1 -0.564226 -0.177998 -0.29684 -0.491268 -0.134545 1.07566 -0.128 +Br Br157 1 0.99783745 0.01588734 0.48698731 1 -0.564114 -0.177956 -0.296783 -0.491224 -0.134514 1.075818 -0.128 +Br Br158 1 0.50199807 0.51587912 0.98691641 1 -0.564001 -0.177999 -0.296809 -0.491269 -0.134644 1.075638 -0.128 +Br Br159 1 0.49788572 0.48415264 0.48695675 1 -0.564151 -0.177963 -0.296781 -0.491222 -0.134416 1.075995 -0.128 +N N160 1 0.78235728 0.86900852 0.41744070 1 -1.215654 -0.08238 -0.356858 -0.251056 -0.056078 3.654542 -0.072 +N N161 1 0.21761488 0.13098799 0.91741028 1 -1.215198 -0.082345 -0.356736 -0.250589 -0.056052 3.654178 -0.072 +N N162 1 0.28238038 0.63100566 0.41742346 1 -1.214915 -0.082381 -0.356717 -0.250766 -0.056078 3.654469 -0.072 +N N163 1 0.71759296 0.36899946 0.91741087 1 -1.214952 -0.082345 -0.356868 -0.250937 -0.056052 3.654542 -0.072 +N N164 1 0.27681050 0.83363376 0.64295431 1 -0.699474 -0.000764 -0.233711 -0.257949 -0.000444 3.244588 0.0 +N N165 1 0.72321094 0.16636946 0.14294324 1 -0.699241 -0.000765 -0.233657 -0.257921 -0.000445 3.245061 0.0 +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 diff --git a/qmof_database/relaxed_structures/qmof-6cf875d.cif b/qmof_database/relaxed_structures/qmof-6cf875d.cif new file mode 100644 index 0000000000000000000000000000000000000000..37dd39c9ce8bccd5d58e4a30766aa8153e338f08 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-6dead95.cif b/qmof_database/relaxed_structures/qmof-6dead95.cif new file mode 100644 index 0000000000000000000000000000000000000000..c3a3fad310f7ee2cc7ddb38b9c7f0e610cad00d5 --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-707b969.cif b/qmof_database/relaxed_structures/qmof-707b969.cif new file mode 100644 index 0000000000000000000000000000000000000000..2b0846e8b0a20a0311fe2eb5455540eb74b02e05 --- /dev/null +++ b/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 +H H28 1 0.56647220 0.88734755 0.90282464 1 0.112055 0 0.10568 0.111119 0 1.03686 0 +H H29 1 0.43352456 0.11265388 0.09717195 1 0.112156 0 0.105627 0.111022 0 1.03692 0 +H H30 1 0.73344983 0.74041890 0.64875808 1 0.081415 0 0.099428 0.099087 0 1.007571 0 +H H31 1 0.26654371 0.25958439 0.35124205 1 0.08131 0 0.099416 0.099058 0 1.007582 0 +H H32 1 0.50225897 0.45014058 0.22694977 1 0.10074 0 0.100523 0.073598 0 1.041906 0 +H H33 1 0.49775414 0.54985630 0.77304509 1 0.100698 0 0.100576 0.073673 0 1.041904 0 +H H34 1 0.30971208 0.75391876 0.44715569 1 0.117941 0 0.108708 0.084041 0 1.010024 0 +H H35 1 0.69028673 0.24607644 0.55284605 1 0.117852 0 0.108685 0.08399 0 1.010108 0 +H H36 1 0.25320453 0.52065677 0.65336183 1 0.060807 0 0.108694 0.074264 0 1.004889 0 +H H37 1 0.74679056 0.47934488 0.34664909 1 0.060679 0 0.108625 0.074221 0 1.004946 0 +H H38 1 0.77339572 0.16922250 0.96505400 1 0.108166 0 0.092154 0.107512 0 1.072204 0 +H H39 1 0.22660024 0.83077721 0.03494767 1 0.108136 0 0.09216 0.1076 0 1.072209 0 +H H40 1 0.51770766 0.12583804 0.55534898 1 0.110853 0 0.085331 0.094264 0 1.064715 0 +H H41 1 0.48229265 0.87416433 0.44465021 1 0.110903 0 0.085331 0.094263 0 1.064762 0 +H H42 1 0.49361693 0.13714783 0.81590519 1 0.06789 0 0.101581 0.100102 0 1.043048 0 +H H43 1 0.50638618 0.86285188 0.18409759 1 0.067813 0 0.101607 0.100177 0 1.042986 0 +H H44 1 0.60882688 0.71764522 0.75844629 1 0.068596 0 0.105333 0.123923 0 1.004545 0 +H H45 1 0.39116468 0.28235894 0.24155131 1 0.068564 0 0.105359 0.123932 0 1.004587 0 +H H46 1 0.78555338 0.25428881 0.13244942 1 0.088896 0 0.097982 0.072188 0 1.04369 0 +H H47 1 0.21444546 0.74570631 0.86754717 1 0.089113 0 0.097915 0.072065 0 1.043752 0 +H H48 1 0.08042353 0.12438163 0.11395190 1 0.084361 0 0.106516 0.119851 0 1.009767 0 +H H49 1 0.91957401 0.87561985 0.88604813 1 0.084347 0 0.106516 0.119851 0 1.00977 0 +H H50 1 0.92944392 0.82168948 0.21035569 1 0.034231 0 0.100407 0.097963 0 1.005836 0 +H H51 1 0.07055318 0.17831472 0.78964474 1 0.03419 0 0.100409 0.097973 0 1.005815 0 +H H52 1 0.26275701 0.03941489 0.18967606 1 0.077248 0 0.095474 0.097918 0 1.033934 0 +H H53 1 0.73723930 0.96058930 0.81032381 1 0.077176 0 0.095475 0.097903 0 1.033897 0 +H H54 1 0.29082774 0.01164515 0.29778894 1 0.086262 0 0.099879 0.111332 0 1.041691 0 +H H55 1 0.70917018 0.98835724 0.70221140 1 0.086214 0 0.099886 0.111359 0 1.041661 0 +H H56 1 0.15137187 0.13056745 0.23478497 1 0.066955 0 0.096737 0.096007 0 0.985931 0 +H H57 1 0.84862449 0.86943314 0.76521531 1 0.066972 0 0.096725 0.095973 0 0.985967 0 +H H58 1 0.76003794 0.69899706 0.15475358 1 0.037992 0 0.102586 0.104321 0 1.011965 0 +H H59 1 0.23996680 0.30100080 0.84524567 1 0.037718 0 0.102587 0.104301 0 1.012001 0 +H H60 1 0.50334045 0.72619646 0.92977182 1 0.105639 0 0.109489 0.079685 0 1.031147 0 +H H61 1 0.49666271 0.27379787 0.07023300 1 0.1057 0 0.109436 0.079609 0 1.031273 0 +H H62 1 0.41350003 0.29730632 0.67158403 1 0.055984 0 0.099314 0.070812 0 1.02964 0 +H H63 1 0.58649750 0.70269519 0.32841771 1 0.055891 0 0.099309 0.070824 0 1.029687 0 +H H64 1 0.08294903 0.81140908 0.30385432 1 0.079694 0 0.108924 0.12601 0 0.994107 0 +H H65 1 0.91705092 0.18859059 0.69614561 1 0.079707 0 0.108925 0.125986 0 0.99411 0 +H H66 1 0.36290238 0.04876584 0.79940652 1 0.0224 0 0.092962 0.089715 0 1.008233 0 +H H67 1 0.63709633 0.95123832 0.20059161 1 0.022951 0 0.09296 0.089708 0 1.008307 0 +H H68 1 0.29919120 0.94874130 0.84245563 1 0.075195 0 0.102553 0.111646 0 1.026858 0 +H H69 1 0.70080469 0.05126558 0.15754350 1 0.075166 0 0.102529 0.111664 0 1.026843 0 +H H70 1 0.26559699 0.03506485 0.73272085 1 0.049599 0 0.097588 0.099307 0 1.002756 0 +H H71 1 0.73439529 0.96494473 0.26727813 1 0.049414 0 0.097583 0.099299 0 1.002805 0 +C C72 1 0.12716754 0.82292575 0.46939961 1 0.036683 0 -0.079207 -0.151017 0 3.930522 0 +C C73 1 0.87283446 0.17706766 0.53060318 1 0.036807 0 -0.079201 -0.15111 0 3.930476 0 +C C74 1 0.61797800 0.36081059 0.72613359 1 0.503284 0 0.034084 0.085867 0 3.934623 0 +C C75 1 0.38202555 0.63918640 0.27386763 1 0.503387 0 0.034024 0.085738 0 3.934191 0 +C C76 1 0.76699194 0.06426270 0.41079414 1 0.515711 0 0.11537 0.202709 0 4.031984 0 +C C77 1 0.23301164 0.93573246 0.58920529 1 0.515684 0 0.115326 0.202647 0 4.03204 0 +C C78 1 0.72809764 0.16869113 0.33089818 1 -0.016963 0 0.006576 0.07447 0 3.958426 0 +C C79 1 0.27190794 0.83130313 0.66910205 1 -0.016523 0 0.006621 0.074501 0 3.958445 0 +C C80 1 0.72009315 0.95163086 0.53710172 1 -0.043582 0 0.008153 0.125276 0 4.009927 0 +C C81 1 0.27990481 0.04836970 0.46289683 1 -0.043062 0 0.008196 0.125333 0 4.009907 0 +C C82 1 0.62476295 0.27583899 0.31797294 1 0.01773 0 -0.087363 -0.158792 0 3.954386 0 +C C83 1 0.37524299 0.72415797 0.68202654 1 0.01769 0 -0.087343 -0.158721 0 3.95431 0 +C C84 1 0.62500021 0.19000829 0.84048120 1 -0.010507 0 0.00768 0.075278 0 3.950458 0 +C C85 1 0.37500052 0.80999316 0.15951709 1 -0.010527 0 0.007588 0.075176 0 3.950527 0 +C C86 1 0.82504679 0.98608411 0.05018719 1 -0.087094 0 0.005246 0.114469 0 4.02264 0 +C C87 1 0.17495036 0.01391649 0.94981366 1 -0.087086 0 0.005223 0.114502 0 4.022593 0 +C C88 1 0.68040307 0.09050875 0.92264397 1 0.508446 0 0.118039 0.207276 0 4.026924 0 +C C89 1 0.31959767 0.90949092 0.07735538 1 0.508682 0 0.11805 0.207351 0 4.026922 0 +C C90 1 0.66876119 0.27345016 0.80558989 1 -0.043924 0 -0.083387 -0.151903 0 3.949953 0 +C C91 1 0.33123954 0.72655129 0.19440782 1 -0.043878 0 -0.083422 -0.151977 0 3.949904 0 +C C92 1 0.91651284 0.97882860 0.10722193 1 -0.018637 0 -0.025954 0.018444 0 4.010552 0 +C C93 1 0.08348508 0.02117380 0.89277899 1 -0.018604 0 -0.025985 0.018419 0 4.010602 0 +C C94 1 0.79736976 0.89045717 0.06473003 1 -0.026919 0 -0.091069 -0.229875 0 3.922216 0 +C C95 1 0.20263058 0.10954165 0.93527301 1 -0.02682 0 -0.090967 -0.229825 0 3.92201 0 +C C96 1 0.68308267 0.05113500 0.46164131 1 -0.008806 0 -0.081846 -0.20868 0 3.891275 0 +C C97 1 0.31691608 0.94886557 0.53835781 1 -0.009051 0 -0.081892 -0.208712 0 3.891333 0 +C C98 1 0.78979220 0.16272524 0.26377265 1 -0.01084 0 -0.08542 -0.157817 0 3.944817 0 +C C99 1 0.21021420 0.83726720 0.73622635 1 -0.009932 0 -0.085416 -0.157811 0 3.944758 0 +C C100 1 0.84180405 0.86963215 0.55736636 1 -0.003516 0 -0.08717 -0.21874 0 3.908764 0 +C C101 1 0.15819192 0.13036930 0.44263138 1 -0.003147 0 -0.087144 -0.218727 0 3.908728 0 +C C102 1 0.96131890 0.06300384 0.08308907 1 -0.017897 0 -0.083292 -0.084905 0 3.982627 0 +C C103 1 0.03867943 0.93699766 0.91691209 1 -0.017797 0 -0.083284 -0.084874 0 3.982584 0 +C C104 1 0.46701354 0.02270376 0.65923088 1 -0.048539 0 -0.111744 -0.222163 0 4.014858 0 +C C105 1 0.53298036 0.97730398 0.34076514 1 -0.048628 0 -0.111722 -0.222121 0 4.014987 0 +C C106 1 0.70767056 0.90232487 0.01004569 1 0.561759 0 0.115228 0.203626 0 4.040849 0 +C C107 1 0.29233095 0.09767659 0.98995316 1 0.561829 0 0.115234 0.203714 0 4.040875 0 +C C108 1 0.49483712 0.90806918 0.71813461 1 0.465674 0 0.08632 0.257705 0 4.052973 0 +C C109 1 0.50515684 0.09193319 0.28186404 1 0.465938 0 0.086315 0.25772 0 4.053042 0 +C C110 1 0.66515419 0.62366762 0.11208857 1 0.491068 0 0.036967 0.084308 0 3.963941 0 +C C111 1 0.33485170 0.37633293 0.88790993 1 0.49126 0 0.037001 0.084216 0 3.963971 0 +C C112 1 0.91965736 0.88662764 0.50208899 1 0.523502 0 0.11499 0.204846 0 4.033665 0 +C C113 1 0.08034461 0.11336933 0.49791052 1 0.523109 0 0.114967 0.20485 0 4.03381 0 +C C114 1 0.63734688 0.93528078 0.59470109 1 -0.021481 0 -0.024219 0.020444 0 4.020723 0 +C C115 1 0.36264827 0.06472247 0.40529616 1 -0.02186 0 -0.024332 0.020345 0 4.020862 0 +C C116 1 0.09489897 0.68756765 0.58847567 1 -0.037364 0 -0.087994 -0.171508 0 3.968754 0 +C C117 1 0.90509859 0.31243030 0.41152935 1 -0.037085 0 -0.088003 -0.171551 0 3.968564 0 +C C118 1 0.59547779 0.81311571 0.96303691 1 0.014614 0 -0.082435 -0.150912 0 3.927268 0 +C C119 1 0.40452335 0.18688483 0.03696047 1 0.014701 0 -0.082405 -0.150791 0 3.927465 0 +C C120 1 0.66037521 0.82036784 0.65231891 1 -0.105207 0 -0.08892 -0.105984 0 4.006083 0 +C C121 1 0.33961675 0.17963544 0.34768065 1 -0.104863 0 -0.088803 -0.105871 0 4.006038 0 +C C122 1 0.58407261 0.36698600 0.23952267 1 0.404417 0 0.030116 0.080655 0 3.941158 0 +C C123 1 0.41594055 0.63300556 0.76047769 1 0.404183 0 0.029982 0.080396 0 3.941127 0 +C C124 1 0.24607481 0.73786244 0.48632203 1 0.436616 0 0.040423 0.090382 0 3.921179 0 +C C125 1 0.75392600 0.26213010 0.51368273 1 0.43647 0 0.040513 0.090529 0 3.921054 0 +C C126 1 0.21484161 0.60771300 0.60127733 1 0.510546 0 0.033191 0.079451 0 3.979027 0 +C C127 1 0.78515634 0.39228410 0.39873080 1 0.510759 0 0.033259 0.079508 0 3.978946 0 +C C128 1 0.04760216 0.79870852 0.52067713 1 -0.047675 0 0.010196 0.081991 0 3.956953 0 +C C129 1 0.95239702 0.20128761 0.47932665 1 -0.047815 0 0.010177 0.081992 0 3.956831 0 +C C130 1 0.76138116 0.08929911 0.97809058 1 0.015679 0 -0.084655 -0.208306 0 3.885673 0 +C C131 1 0.23861521 0.91069970 0.02191134 1 0.015457 0 -0.084631 -0.20841 0 3.885649 0 +C C132 1 0.09193189 0.96681972 0.21571381 1 0.415021 0 0.089063 0.262116 0 4.057528 0 +C C133 1 0.90806885 0.03317996 0.78428669 1 0.415002 0 0.089084 0.262113 0 4.057604 0 +C C134 1 0.53802568 0.03525228 0.59831528 1 -0.053167 0 -0.088089 -0.091823 0 3.979203 0 +C C135 1 0.46197108 0.96474916 0.40168188 1 -0.053178 0 -0.088084 -0.091848 0 3.979273 0 +C C136 1 0.52997459 0.20039208 0.79143470 1 0.013723 0 -0.085222 -0.155753 0 3.973337 0 +C C137 1 0.47002570 0.79961208 0.20856342 1 0.013744 0 -0.08519 -0.155659 0 3.972983 0 +C C138 1 0.59081677 0.80629041 0.71346463 1 0.036871 0 -0.101152 -0.194361 0 3.988751 0 +C C139 1 0.40917596 0.19371644 0.28653222 1 0.036644 0 -0.101232 -0.194443 0 3.988518 0 +C C140 1 0.74260734 0.25779966 0.18690386 1 0.442904 0 0.031518 0.079732 0 3.938556 0 +C C141 1 0.25739667 0.74219281 0.81309630 1 0.441688 0 0.031573 0.07992 0 3.938394 0 +C C142 1 0.04729292 0.05815408 0.13595645 1 -0.047532 0 -0.109249 -0.219878 0 4.002874 0 +C C143 1 0.95270462 0.94184742 0.86404472 1 -0.047611 0 -0.109241 -0.219871 0 4.002866 0 +C C144 1 0.96254049 0.88812086 0.18799625 1 -0.074503 0 -0.089096 -0.106015 0 4.008281 0 +C C145 1 0.03745823 0.11188153 0.81200409 1 -0.074496 0 -0.089109 -0.106023 0 4.008174 0 +C C146 1 0.22246748 0.03975044 0.24598702 1 0.322392 0 -0.143906 -0.178426 0 3.886872 0 +C C147 1 0.77753086 0.96025104 0.75401300 1 0.32256 0 -0.143887 -0.178381 0 3.886795 0 +C C148 1 0.70443013 0.70916702 0.10216593 1 -0.009033 0 -0.090754 -0.17709 0 3.984787 0 +C C149 1 0.29557456 0.29083444 0.89783291 1 -0.008506 0 -0.090805 -0.177048 0 3.98492 0 +C C150 1 0.55987070 0.72429777 0.97794548 1 0.448537 0 0.039156 0.093179 0 3.928339 0 +C C151 1 0.44013598 0.27570281 0.02205531 1 0.448337 0 0.039224 0.09319 0 3.928389 0 +C C152 1 0.67008484 0.80711449 0.02577000 1 -0.032525 0 0.006385 0.076695 0 3.969687 0 +C C153 1 0.32991866 0.19288786 0.97422802 1 -0.033104 0 0.006407 0.076648 0 3.969837 0 +C C154 1 0.48480206 0.28937470 0.71218176 1 0.457352 0 0.025471 0.06449 0 3.964546 0 +C C155 1 0.51519864 0.71062681 0.28781996 1 0.457425 0 0.025408 0.064267 0 3.964642 0 +C C156 1 0.04837361 0.88155142 0.24153571 1 0.06552 0 -0.10024 -0.199937 0 3.999896 0 +C C157 1 0.95162712 0.11844827 0.75846536 1 0.065533 0 -0.100203 -0.199858 0 3.999884 0 +C C158 1 0.33485941 0.98650328 0.78861895 1 0.409861 0 -0.142436 -0.184343 0 3.925164 0 +C C159 1 0.66513530 0.01350268 0.21137928 1 0.409553 0 -0.142441 -0.184435 0 3.925335 0 +I I160 1 0.59315646 0.60846421 0.52435709 1 -0.517037 0 -0.267118 -0.453976 0 1.62318 0 +I I161 1 0.40684024 0.39154086 0.47564195 1 -0.517031 0 -0.267123 -0.453994 0 1.623218 0 +I I162 1 0.67353597 0.42830140 0.94505305 1 -0.507454 0 -0.27358 -0.455865 0 1.663001 0 +I I163 1 0.32646595 0.57170091 0.05494212 1 -0.507504 0 -0.273595 -0.455901 0 1.662923 0 +N N164 1 0.52727909 0.36984469 0.67883326 1 -1.225584 0 -0.366931 -0.190448 0 3.65851 0 +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 diff --git a/qmof_database/relaxed_structures/qmof-788acd1.cif b/qmof_database/relaxed_structures/qmof-788acd1.cif new file mode 100644 index 0000000000000000000000000000000000000000..a9a49b5979f5ec12372fa3d834976b4bd8c103f8 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-7b33e90.cif b/qmof_database/relaxed_structures/qmof-7b33e90.cif new file mode 100644 index 0000000000000000000000000000000000000000..87f190ab7fed9702052b146db025ccb73eee5138 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-7f6dbc6.cif b/qmof_database/relaxed_structures/qmof-7f6dbc6.cif new file mode 100644 index 0000000000000000000000000000000000000000..921f76536b69df21293f932f208cfe96d5bee474 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-8617563.cif b/qmof_database/relaxed_structures/qmof-8617563.cif new file mode 100644 index 0000000000000000000000000000000000000000..336efb840e431a458b533ec458b24049215f586b --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-88b9c29.cif b/qmof_database/relaxed_structures/qmof-88b9c29.cif new file mode 100644 index 0000000000000000000000000000000000000000..8228e0b0da29f786bc0a8ea28df0adc3e4cdb051 --- /dev/null +++ b/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 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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 diff --git a/qmof_database/relaxed_structures/qmof-8d604e0.cif b/qmof_database/relaxed_structures/qmof-8d604e0.cif new file mode 100644 index 0000000000000000000000000000000000000000..1323b2dd3d6f3cd06c12ef2dec4c39be0ff4129d --- /dev/null +++ b/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 +H H5 1 0.43864590 0.01269831 0.55418624 1 0.145648 0 0.120602 0.114155 0 1.022265 0 +H H6 1 0.11587619 0.51277869 0.55433845 1 0.107459 0 0.120688 0.114473 0 1.021392 0 +H H7 1 0.56135692 0.98730605 0.44581919 1 0.145704 0 0.120604 0.114175 0 1.022314 0 +H H8 1 0.97659178 0.60942940 0.64185222 1 0.179723 0 0.131227 0.148795 0 1.008341 0 +H H9 1 0.33473020 0.89057004 0.35803912 1 0.172477 0 0.131336 0.149705 0 1.007774 0 +H H10 1 0.02340591 0.39057344 0.35814866 1 0.179763 0 0.131218 0.148822 0 1.00835 0 +H H11 1 0.66526886 0.10942912 0.64196656 1 0.172632 0 0.131309 0.14967 0 1.007775 0 +H H12 1 0.75912507 0.36908846 0.59932926 1 0.165797 0 0.144938 0.116062 0 0.984143 0 +H H13 1 0.15982395 0.13094786 0.40095357 1 0.176644 0 0.145127 0.116572 0 0.983994 0 +H H14 1 0.24087804 0.63091216 0.40067349 1 0.165936 0 0.144942 0.11607 0 0.984159 0 +H H15 1 0.84017937 0.86905499 0.59904892 1 0.176649 0 0.145127 0.116603 0 0.983978 0 +H H16 1 0.72838300 0.49289707 0.71828717 1 0.086352 0 0.107056 0.11384 0 1.042385 0 +H H17 1 0.01013590 0.00703921 0.28185457 1 0.06667 0 0.107074 0.113706 0 1.042735 0 +H H18 1 0.27161518 0.50710427 0.28171077 1 0.086314 0 0.107036 0.113864 0 1.0424 0 +H H19 1 0.98986442 0.99296439 0.71814905 1 0.066751 0 0.10708 0.113706 0 1.042665 0 +H H20 1 0.10423374 0.64525544 0.97689981 1 0.050671 0 0.101112 0.097728 0 1.042961 0 +H H21 1 0.12770961 0.85537213 0.02330163 1 0.058429 0 0.100855 0.097891 0 1.04166 0 +H H22 1 0.89576494 0.35474145 0.02310114 1 0.050776 0 0.101082 0.097704 0 1.042914 0 +H H23 1 0.87229390 0.14462701 0.97670129 1 0.05844 0 0.100836 0.097835 0 1.041717 0 +H H24 1 0.06148288 0.58967034 0.79942321 1 0.123684 0 0.106092 0.120886 0 1.036581 0 +H H25 1 0.26231344 0.91077330 0.20079890 1 0.127283 0 0.106125 0.12139 0 1.036808 0 +H H26 1 0.93851647 0.41033103 0.20057910 1 0.123457 0 0.106107 0.120908 0 1.036569 0 +H H27 1 0.73768666 0.08922882 0.79920426 1 0.127238 0 0.106126 0.121374 0 1.036812 0 +H H28 1 0.10671079 0.69485361 0.14989665 1 0.088703 0 0.104147 0.107894 0 0.996623 0 +H H29 1 0.95707674 0.80564708 0.85019064 1 0.068891 0 0.10418 0.107938 0 0.996901 0 +H H30 1 0.89329040 0.30514029 0.85010154 1 0.088891 0 0.104157 0.107898 0 0.996576 0 +H H31 1 0.04292628 0.19435206 0.14981258 1 0.068974 0 0.1042 0.107979 0 0.996877 0 +H H32 1 0.06743325 0.72629994 0.29395945 1 0.180991 0 0.106309 0.130293 0 1.036168 0 +H H33 1 0.77379673 0.77406133 0.70620871 1 0.143549 0 0.10631 0.13079 0 1.036237 0 +H H34 1 0.93256900 0.27369174 0.70604025 1 0.181024 0 0.10629 0.130282 0 1.036127 0 +H H35 1 0.22620762 0.22594004 0.29379458 1 0.143518 0 0.106325 0.130858 0 1.036145 0 +H H36 1 0.73517664 0.59023426 0.10012476 1 0.056078 0 0.110749 0.120869 0 0.995197 0 +H H37 1 0.63531596 0.90992226 0.90012898 1 0.077642 0 0.110473 0.120232 0 0.995338 0 +H H38 1 0.26482057 0.40976634 0.89987450 1 0.056111 0 0.110763 0.120877 0 0.995191 0 +H H39 1 0.36468540 0.09007836 0.09987282 1 0.077654 0 0.110467 0.120247 0 0.995284 0 +H H40 1 0.61777702 0.59808721 0.81057650 1 0.033801 0 0.089189 0.127049 0 1.01812 0 +H H41 1 0.80710534 0.90204496 0.18946725 1 0.019678 0 0.089356 0.127203 0 1.017976 0 +H H42 1 0.38222158 0.40191190 0.18942233 1 0.033831 0 0.089189 0.127064 0 1.018143 0 +H H43 1 0.19289469 0.09795343 0.81053448 1 0.019724 0 0.089375 0.127267 0 1.017922 0 +H H44 1 0.71024540 0.70173752 0.90736570 1 0.042452 0 0.083374 0.117101 0 1.056305 0 +H H45 1 0.80281848 0.79837634 0.09272381 1 0.037855 0 0.08329 0.116794 0 1.056493 0 +H H46 1 0.28975499 0.29826086 0.09263478 1 0.042463 0 0.083368 0.117117 0 1.056298 0 +H H47 1 0.19718206 0.20162131 0.90727831 1 0.038021 0 0.083311 0.116816 0 1.056522 0 +H H48 1 0.62231352 0.63004450 0.92872509 1 0.019131 0 0.088351 0.124304 0 1.008817 0 +H H49 1 0.69362633 0.87017957 0.07126241 1 0.002765 0 0.088714 0.124567 0 1.00908 0 +H H50 1 0.37768673 0.36995387 0.07127445 1 0.019429 0 0.088367 0.124307 0 1.008764 0 +H H51 1 0.30637419 0.12981881 0.92873900 1 0.002732 0 0.088701 0.124549 0 1.009119 0 +H H52 1 0.64611063 0.42170210 0.81345392 1 0.03488 0 0.093961 0.139491 0 0.992613 0 +H H53 1 0.83273032 0.07839830 0.18667713 1 0.023485 0 0.093971 0.13923 0 0.992148 0 +H H54 1 0.35388863 0.57829478 0.18654360 1 0.034915 0 0.093978 0.139529 0 0.99263 0 +H H55 1 0.16726853 0.92160157 0.81332285 1 0.023483 0 0.093975 0.139237 0 0.992155 0 +H H56 1 0.65310832 0.45160073 0.93229348 1 0.030187 0 0.090379 0.129389 0 0.996491 0 +H H57 1 0.72097079 0.04853779 0.06781472 1 0.054887 0 0.090364 0.129074 0 0.996055 0 +H H58 1 0.34688890 0.54839613 0.06770123 1 0.03008 0 0.090361 0.129363 0 0.996458 0 +H H59 1 0.27902998 0.95145985 0.93218523 1 0.054856 0 0.090366 0.129088 0 0.996064 0 +H H60 1 0.76036232 0.39990636 0.91147544 1 0.024768 0 0.083308 0.113798 0 1.048226 0 +H H61 1 0.84906867 0.10019485 0.08869842 1 0.035663 0 0.083207 0.113494 0 1.048119 0 +H H62 1 0.23963716 0.60009050 0.08851991 1 0.02462 0 0.083287 0.113801 0 1.048263 0 +H H63 1 0.15093207 0.89980353 0.91130082 1 0.035543 0 0.083222 0.113491 0 1.048188 0 +H H64 1 0.01524089 0.64633679 0.39777541 1 0.153495 0 0.122913 0.119782 0 1.05775 0 +H H65 1 0.61763289 0.85334687 0.60214463 1 0.146442 0 0.122626 0.119857 0 1.057534 0 +H H66 1 0.98475629 0.35365861 0.60222382 1 0.15349 0 0.122919 0.119769 0 1.057729 0 +H H67 1 0.38237061 0.14665301 0.39785758 1 0.147058 0 0.12262 0.119885 0 1.057511 0 +H H68 1 0.89643230 0.70296083 0.50272743 1 0.117642 0 0.124343 0.123652 0 0.998313 0 +H H69 1 0.39382905 0.79704228 0.49738512 1 0.121741 0 0.12431 0.123499 0 0.99765 0 +H H70 1 0.10356690 0.29704127 0.49727324 1 0.117644 0 0.124344 0.123667 0 0.998275 0 +H H71 1 0.60617330 0.20295834 0.50261606 1 0.121705 0 0.124284 0.123431 0 0.997681 0 +H H72 1 0.72035368 0.73245743 0.22125693 1 0.150877 0 0.137967 0.108397 0 1.024742 0 +H H73 1 0.49925544 0.76817583 0.77910696 1 0.138414 0 0.137872 0.107879 0 1.025043 0 +H H74 1 0.27964839 0.26754317 0.77874237 1 0.150874 0 0.137963 0.108419 0 1.02473 0 +H H75 1 0.50074431 0.23182255 0.22089290 1 0.138423 0 0.137873 0.10789 0 1.025067 0 +H H76 1 0.99854462 0.12076034 0.64723840 1 0.051776 0 0.097552 0.094368 0 1.04137 0 +H H77 1 0.35133114 0.37932695 0.35269268 1 0.057498 0 0.097272 0.094322 0 1.04018 0 +H H78 1 0.00145272 0.87923877 0.35275917 1 0.051746 0 0.097553 0.094429 0 1.041332 0 +H H79 1 0.64866678 0.62067214 0.64730146 1 0.057592 0 0.097269 0.094282 0 1.040107 0 +H H80 1 0.87457755 0.00844500 0.33446483 1 0.068157 0 0.097369 0.096337 0 1.038553 0 +H H81 1 0.53990720 0.49160265 0.66549299 1 0.059766 0 0.09725 0.096361 0 1.039333 0 +H H82 1 0.12542063 0.99155634 0.66553311 1 0.06821 0 0.097397 0.096375 0 1.038508 0 +H H83 1 0.46008834 0.50839792 0.33450221 1 0.059657 0 0.097211 0.0963 0 1.039368 0 +H H84 1 0.52225054 0.27205098 0.09177205 1 0.0646 0 0.09618 0.095131 0 1.03797 0 +H H85 1 0.43045150 0.22792832 0.90818011 1 0.070005 0 0.09598 0.095043 0 1.037994 0 +H H86 1 0.47775300 0.72795186 0.90822826 1 0.064772 0 0.096164 0.095104 0 1.037932 0 +H H87 1 0.56954739 0.77206857 0.09181866 1 0.070013 0 0.095999 0.095093 0 1.037976 0 +H H88 1 0.83134047 0.27309507 0.09259600 1 0.049259 0 0.098356 0.090179 0 1.059108 0 +H H89 1 0.73871655 0.22711886 0.90731153 1 0.051092 0 0.098319 0.090307 0 1.058445 0 +H H90 1 0.16866050 0.72690329 0.90740106 1 0.049288 0 0.098353 0.0902 0 1.059125 0 +H H91 1 0.26128214 0.77287579 0.09268749 1 0.051118 0 0.09831 0.090311 0 1.058421 0 +C C92 1 0.87150132 0.48205388 0.50696535 1 0.38152 0 0.00574 -0.023634 0 3.97161 0 +C C93 1 0.36467305 0.01793233 0.49300175 1 0.390994 0 0.00606 -0.023519 0 3.972663 0 +C C94 1 0.12849747 0.51794970 0.49303514 1 0.38126 0 0.005819 -0.023585 0 3.97171 0 +C C95 1 0.63532752 0.98207052 0.50700040 1 0.390994 0 0.006112 -0.023498 0 3.972516 0 +C C96 1 0.91627628 0.54334389 0.60266682 1 0.344037 0 0.011912 -0.087291 0 3.862276 0 +C C97 1 0.31364608 0.95666649 0.39731104 1 0.304694 0 0.011958 -0.087862 0 3.863159 0 +C C98 1 0.08372253 0.45665896 0.39733438 1 0.344688 0 0.011852 -0.08741 0 3.862398 0 +C C99 1 0.68635689 0.04333637 0.60269270 1 0.304396 0 0.012003 -0.087787 0 3.86319 0 +C C100 1 0.80163488 0.41908468 0.58216150 1 0.971433 0 0.151049 0.10242 0 3.905349 0 +C C101 1 0.21953552 0.08094797 0.41801662 1 0.961314 0 0.150053 0.10041 0 3.905697 0 +C C102 1 0.19836469 0.58091667 0.41783863 1 0.971072 0 0.151019 0.102327 0 3.905244 0 +C C103 1 0.78046735 0.91905341 0.58198759 1 0.961289 0 0.149997 0.100279 0 3.905469 0 +C C104 1 0.89321196 0.53816289 0.75021326 1 0.213846 0 0.094444 0.168649 0 4.012333 0 +C C105 1 0.14309305 0.96195818 0.24992290 1 0.2552 0 0.094241 0.168156 0 4.013407 0 +C C106 1 0.10678778 0.46183773 0.24978852 1 0.213377 0 0.09445 0.16858 0 4.012328 0 +C C107 1 0.85690754 0.03804393 0.75007996 1 0.255297 0 0.094189 0.167978 0 4.013621 0 +C C108 1 0.80992229 0.52600346 0.77555420 1 -0.024131 0 -0.089454 -0.208967 0 3.953044 0 +C C109 1 0.03445185 0.97402420 0.22458937 1 -0.0831 0 -0.089656 -0.208307 0 3.952071 0 +C C110 1 0.19007720 0.47399641 0.22444642 1 -0.024091 0 -0.089449 -0.208999 0 3.953119 0 +C C111 1 0.96554676 0.02597642 0.77541209 1 -0.083147 0 -0.08966 -0.208227 0 3.952016 0 +C C112 1 0.83383761 0.55851244 0.87424582 1 0.030446 0 0.001508 0.043032 0 3.881016 0 +C C113 1 0.95972309 0.94158065 0.12589799 1 0.052102 0 0.001582 0.042946 0 3.881212 0 +C C114 1 0.16616176 0.44148668 0.12575456 1 0.030368 0 0.001564 0.043062 0 3.881065 0 +C C115 1 0.04027957 0.05841700 0.87410384 1 0.05195 0 0.001571 0.042909 0 3.88126 0 +C C116 1 0.93985757 0.60194671 0.94723853 1 0.003997 0 -0.010117 0.014733 0 4.016928 0 +C C117 1 0.99285772 0.89837584 0.05292084 1 -0.019971 0 -0.010855 0.014697 0 4.017127 0 +C C118 1 0.06014146 0.39805017 0.05276117 1 0.004119 0 -0.010149 0.014717 0 4.016877 0 +C C119 1 0.00714526 0.10162478 0.94708097 1 -0.019896 0 -0.010776 0.014774 0 4.017179 0 +C C120 1 0.02194989 0.61327257 0.92083580 1 -0.020037 0 -0.086391 -0.102225 0 3.989424 0 +C C121 1 0.10138526 0.88713844 0.07933236 1 0.008396 0 -0.085595 -0.101427 0 3.988476 0 +C C122 1 0.97804836 0.38672655 0.07916426 1 -0.020179 0 -0.086386 -0.102192 0 3.989175 0 +C C123 1 0.89861867 0.11286516 0.92067005 1 0.008226 0 -0.085643 -0.101388 0 3.988555 0 +C C124 1 0.99854664 0.58155115 0.82175010 1 -0.020556 0 -0.090924 -0.173312 0 3.979707 0 +C C125 1 0.17700137 0.91874733 0.17840243 1 -0.022328 0 -0.090846 -0.174586 0 3.981315 0 +C C126 1 0.00145350 0.41844798 0.17825185 1 -0.020342 0 -0.090941 -0.173334 0 3.979626 0 +C C127 1 0.82299770 0.08125626 0.82159993 1 -0.022241 0 -0.090801 -0.174526 0 3.981274 0 +C C128 1 0.75773827 0.55661049 0.92002087 1 0.061553 0 -0.003163 0.16748 0 3.832595 0 +C C129 1 0.83787287 0.94347680 0.08012288 1 0.081331 0 -0.003906 0.166318 0 3.834905 0 +C C130 1 0.24226035 0.44338789 0.07997866 1 0.061889 0 -0.00314 0.167618 0 3.832578 0 +C C131 1 0.16212740 0.05652084 0.91987737 1 0.080974 0 -0.003831 0.166388 0 3.835042 0 +C C132 1 0.83629218 0.59932254 0.02926707 1 -0.000416 0 -0.000419 0.038409 0 3.889627 0 +C C133 1 0.80727898 0.90087710 0.97089750 1 0.011905 0 -0.00044 0.037618 0 3.892068 0 +C C134 1 0.16370654 0.40067732 0.97073197 1 -0.000326 0 -0.00045 0.038348 0 3.889632 0 +C C135 1 0.19272003 0.09912053 0.02910150 1 0.011916 0 -0.000454 0.037642 0 3.892089 0 +C C136 1 0.94159306 0.62757539 0.04365995 1 -0.050394 0 -0.008393 0.014916 0 4.008068 0 +C C137 1 0.89822290 0.87280045 0.95649466 1 -0.08376 0 -0.007643 0.015391 0 4.008365 0 +C C138 1 0.05840618 0.37242373 0.95633950 1 -0.050315 0 -0.008362 0.014929 0 4.008093 0 +C C139 1 0.10177799 0.12719943 0.04350815 1 -0.083559 0 -0.007722 0.015238 0 4.008459 0 +C C140 1 0.02565938 0.67167844 0.13847898 1 -0.010161 0 -0.081278 -0.089355 0 3.970961 0 +C C141 1 0.88745747 0.82876920 0.86166090 1 -0.001096 0 -0.081393 -0.088745 0 3.97254 0 +C C142 1 0.97434186 0.32831993 0.86151995 1 -0.010847 0 -0.081316 -0.089396 0 3.971072 0 +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 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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 diff --git a/qmof_database/relaxed_structures/qmof-91dccb1.cif b/qmof_database/relaxed_structures/qmof-91dccb1.cif new file mode 100644 index 0000000000000000000000000000000000000000..c2ce497afc830b51461559bc80d344a2c07fddf0 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-9702053.cif b/qmof_database/relaxed_structures/qmof-9702053.cif new file mode 100644 index 0000000000000000000000000000000000000000..1b2be6bb67727b3d123323d8e8153d0b4bab54c5 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-a2f200e.cif b/qmof_database/relaxed_structures/qmof-a2f200e.cif new file mode 100644 index 0000000000000000000000000000000000000000..8cb22b3c980b021251c6b82ac796f9cfae5af002 --- /dev/null +++ b/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 +H H14 1 0.40110978 0.22816443 0.55416682 1 0 0.087606 0 0.999128 0 0 0.090565 0 1.076258 0 0 0.09414 0 1.073808 0 0 0.095189 0.088025 0 1.077972 0 +H H15 1 0.59889346 0.77183944 0.44583351 1 0 0.087593 0 0.999195 0 0 0.090548 0 1.076297 0 0 0.094118 0 1.073859 0 0 0.095172 0.088008 0 1.078014 0 +H H16 1 0.63690349 0.17972237 0.68323991 1 0 0.090668 0 0.969082 0 0 0.098055 0 1.038596 0 0 0.100663 0 1.037583 0 0 0.096542 0.096172 0 1.03942 0 +H H17 1 0.36310580 0.82027391 0.31675868 1 0 0.090603 0 0.969086 0 0 0.09799 0 1.038621 0 0 0.100596 0 1.03761 0 0 0.096504 0.096105 0 1.039442 0 +H H18 1 0.51867069 0.11115332 0.27315184 1 0 0.096515 0 0.975345 0 0 0.104956 0 1.041823 0 0 0.108037 0 1.040109 0 0 0.101109 0.102753 0 1.043105 0 +H H19 1 0.48132609 0.88884676 0.72684751 1 0 0.096524 0 0.97538 0 0 0.104971 0 1.041848 0 0 0.108052 0 1.040135 0 0 0.10111 0.102769 0 1.043131 0 +H H20 1 0.26820877 0.13183691 0.14252948 1 0 0.077446 0 0.993604 0 0 0.087492 0 1.065598 0 0 0.090338 0 1.062558 0 0 0.089907 0.085259 0 1.068093 0 +H H21 1 0.73178800 0.86816316 0.85747052 1 0 0.077453 0 0.993564 0 0 0.087474 0 1.065582 0 0 0.090342 0 1.062517 0 0 0.089908 0.085242 0 1.068078 0 +H H22 1 0.04622962 0.41810298 0.32794289 1 0 0.098461 0 0.943102 0 0 0.110321 0 1.000168 0 0 0.113137 0 0.99944 0 0 0.102552 0.108352 0 1.000689 0 +H H23 1 0.95377292 0.58189835 0.67205720 1 0 0.098499 0 0.943075 0 0 0.110394 0 1.000098 0 0 0.113204 0 0.999388 0 0 0.102577 0.108427 0 1.000617 0 +H H24 1 0.29610563 0.39586675 0.45991553 1 0 0.099325 0 0.952805 0 0 0.110981 0 1.011503 0 0 0.113698 0 1.010864 0 0 0.103691 0.109022 0 1.012091 0 +H H25 1 0.70390205 0.60413839 0.54008407 1 0 0.099261 0 0.952851 0 0 0.110935 0 1.011544 0 0 0.113651 0 1.010906 0 0 0.103698 0.108987 0 1.012115 0 +H H26 1 0.91543542 0.38420974 0.16260437 1 0 0.087939 0 0.959854 0 0 0.096737 0 1.035835 0 0 0.097987 0 1.03454 0 0 0.112142 0.095787 0 1.036751 0 +H H27 1 0.08455995 0.61579030 0.83739814 1 0 0.087934 0 0.959871 0 0 0.09677 0 1.035846 0 0 0.098023 0 1.03455 0 0 0.112141 0.095821 0 1.036763 0 +H H28 1 0.03697043 0.31351249 0.08410593 1 0 0.10027 0 0.935179 0 0 0.110882 0 1.004675 0 0 0.11141 0 1.005122 0 0 0.117447 0.110384 0 1.004441 0 +H H29 1 0.96302094 0.68648760 0.91589277 1 0 0.100275 0 0.935198 0 0 0.110857 0 1.004752 0 0 0.111403 0 1.005182 0 0 0.117428 0.110359 0 1.004517 0 +H H30 1 0.84413270 0.05055276 0.97509023 1 0 0.100094 0 0.967594 0 0 0.105595 0 1.040876 0 0 0.108314 0 1.037555 0 0 0.13429 0.103651 0 1.043069 0 +H H31 1 0.15585650 0.94944472 0.02491407 1 0 0.100129 0 0.967618 0 0 0.105597 0 1.040921 0 0 0.108326 0 1.037587 0 0 0.134302 0.103652 0 1.043109 0 +H H32 1 0.51664829 0.84128103 0.14787226 1 0 0.093908 0 0.961336 0 0 0.101363 0 1.025601 0 0 0.102834 0 1.024875 0 0 0.133058 0.100215 0 1.026205 0 +H H33 1 0.48334696 0.15871893 0.85213557 1 0 0.093884 0 0.961259 0 0 0.101354 0 1.025512 0 0 0.102827 0 1.024783 0 0 0.133043 0.100207 0 1.026117 0 +C C34 1 0.40829994 0.42200210 0.73746168 1 0 0.188498 0 3.716458 0 0 0.138039 0 3.99609 0 0 0.148931 0 4.011623 0 0 0.140675 0.13097 0 3.985315 0 +C C35 1 0.59170592 0.57799666 0.26254066 1 0 0.188588 0 3.716221 0 0 0.138132 0 3.995838 0 0 0.149023 0 4.011367 0 0 0.140687 0.13106 0 3.98507 0 +C C36 1 0.19001693 0.36173230 0.80632358 1 0 0.143284 0 3.648714 0 0 0.070873 0 3.908527 0 0 0.084508 0 3.92026 0 0 0.151883 0.06236 0 3.900221 0 +C C37 1 0.80998387 0.63826271 0.19367527 1 0 0.143526 0 3.648465 0 0 0.071151 0 3.908358 0 0 0.084797 0 3.920086 0 0 0.152033 0.062629 0 3.90006 0 +C C38 1 0.97457392 0.12440889 0.68328298 1 0 -0.059565 0 3.65003 0 0 -0.139881 0 3.897633 0 0 -0.135738 0 3.908534 0 0 -0.044743 -0.142377 0 3.890069 0 +C C39 1 0.02542937 0.87558997 0.31671239 1 0 -0.059597 0 3.649918 0 0 -0.139927 0 3.897562 0 0 -0.135804 0 3.908491 0 0 -0.044747 -0.142428 0 3.890003 0 +C C40 1 0.83995586 0.16838015 0.60436889 1 0 0.06891 0 3.745425 0 0 0.086863 0 3.988739 0 0 0.085781 0 4.013297 0 0 -0.015941 0.087714 0 3.971897 0 +C C41 1 0.16004541 0.83161620 0.39562409 1 0 0.068811 0 3.745189 0 0 0.086759 0 3.988539 0 0 0.08568 0 4.013098 0 0 -0.015962 0.087611 0 3.971694 0 +C C42 1 0.87928744 0.18254719 0.51808730 1 0 -0.117502 0 3.755086 0 0 -0.138173 0 4.003877 0 0 -0.140089 0 4.024644 0 0 -0.096078 -0.136769 0 3.989633 0 +C C43 1 0.12071523 0.81745423 0.48190615 1 0 -0.117508 0 3.755043 0 0 -0.138184 0 4.003841 0 0 -0.140099 0 4.024603 0 0 -0.096102 -0.136782 0 3.9896 0 +C C44 1 0.74746854 0.21346728 0.44485991 1 0 -0.105042 0 3.735385 0 0 -0.121763 0 3.977844 0 0 -0.124485 0 3.99916 0 0 -0.090894 -0.119793 0 3.963272 0 +C C45 1 0.25253104 0.78653286 0.55513510 1 0 -0.104978 0 3.73535 0 0 -0.1217 0 3.977758 0 0 -0.124418 0 3.999075 0 0 -0.090878 -0.119734 0 3.963196 0 +C C46 1 0.57217631 0.22968453 0.45583047 1 0 0.043678 0 3.788812 0 0 0.059794 0 4.014863 0 0 0.058994 0 4.039842 0 0 -0.010348 0.060319 0 3.997901 0 +C C47 1 0.42782489 0.77031682 0.54416880 1 0 0.043735 0 3.788883 0 0 0.059834 0 4.014905 0 0 0.05903 0 4.03988 0 0 -0.010349 0.060353 0 3.997949 0 +C C48 1 0.53584798 0.21904155 0.54300849 1 0 -0.100316 0 3.739147 0 0 -0.119724 0 3.986595 0 0 -0.122709 0 4.008653 0 0 -0.09033 -0.117563 0 3.971605 0 +C C49 1 0.46415730 0.78095980 0.45699059 1 0 -0.100384 0 3.739241 0 0 -0.119728 0 3.986602 0 0 -0.122709 0 4.008655 0 0 -0.090338 -0.117566 0 3.971607 0 +C C50 1 0.66831282 0.18978632 0.61622525 1 0 -0.108655 0 3.752082 0 0 -0.127009 0 3.998428 0 0 -0.129961 0 4.021566 0 0 -0.091173 -0.124979 0 3.982732 0 +C C51 1 0.33169349 0.81021378 0.38377188 1 0 -0.108499 0 3.751779 0 0 -0.126883 0 3.998143 0 0 -0.129835 0 4.021282 0 0 -0.091095 -0.124849 0 3.982434 0 +C C52 1 0.42537271 0.24911030 0.37712747 1 0 0.051792 0 3.777234 0 0 0.068112 0 4.003155 0 0 0.068822 0 4.026663 0 0 -0.004575 0.067614 0 3.987231 0 +C C53 1 0.57462960 0.75089488 0.62286949 1 0 0.051767 0 3.777246 0 0 0.068109 0 4.00315 0 0 0.068823 0 4.026654 0 0 -0.004572 0.067614 0 3.98723 0 +C C54 1 0.41519164 0.17780323 0.28613648 1 0 -0.105139 0 3.738811 0 0 -0.123931 0 3.984156 0 0 -0.12677 0 4.004725 0 0 -0.08866 -0.121973 0 3.97028 0 +C C55 1 0.58480891 0.82220065 0.71386287 1 0 -0.105239 0 3.738913 0 0 -0.124044 0 3.984238 0 0 -0.126885 0 4.004816 0 0 -0.0887 -0.122086 0 3.970367 0 +C C56 1 0.27350590 0.19031229 0.21204488 1 0 -0.126776 0 3.787225 0 0 -0.146503 0 4.041039 0 0 -0.148118 0 4.060325 0 0 -0.099288 -0.145349 0 4.028128 0 +C C57 1 0.72649190 0.80968653 0.78795384 1 0 -0.126719 0 3.787221 0 0 -0.146398 0 4.041021 0 0 -0.148029 0 4.060297 0 0 -0.099257 -0.145244 0 4.028114 0 +C C58 1 0.13797516 0.27543990 0.22561038 1 0 0.06144 0 3.765246 0 0 0.079547 0 4.007723 0 0 0.078432 0 4.031829 0 0 -0.017921 0.080384 0 3.991156 0 +C C59 1 0.86202195 0.72456142 0.77439040 1 0 0.061419 0 3.765137 0 0 0.079515 0 4.007682 0 0 0.078403 0 4.031794 0 0 -0.017949 0.08035 0 3.991121 0 +C C60 1 0.14828701 0.34842670 0.31590524 1 0 -0.109356 0 3.745029 0 0 -0.129409 0 3.995311 0 0 -0.131022 0 4.015083 0 0 -0.089576 -0.128248 0 3.981825 0 +C C61 1 0.85171251 0.65157340 0.68409242 1 0 -0.109476 0 3.745013 0 0 -0.129547 0 3.99533 0 0 -0.131164 0 4.015096 0 0 -0.089595 -0.128387 0 3.981852 0 +C C62 1 0.28945738 0.33520532 0.39059885 1 0 -0.106326 0 3.723349 0 0 -0.124468 0 3.967787 0 0 -0.126433 0 3.987458 0 0 -0.087165 -0.123109 0 3.954487 0 +C C63 1 0.71054416 0.66479729 0.60940121 1 0 -0.106122 0 3.72341 0 0 -0.124299 0 3.967872 0 0 -0.126261 0 3.98754 0 0 -0.087127 -0.122943 0 3.954563 0 +C C64 1 0.98401920 0.28561788 0.14475845 1 0 -0.058726 0 3.644612 0 0 -0.134413 0 3.886226 0 0 -0.130499 0 3.897026 0 0 -0.046792 -0.136574 0 3.878644 0 +C C65 1 0.01597484 0.71438217 0.85524257 1 0 -0.058654 0 3.64446 0 0 -0.134425 0 3.886216 0 0 -0.130521 0 3.897003 0 0 -0.046719 -0.136583 0 3.878636 0 +C C66 1 0.78751344 0.02132546 0.03367625 1 0 0.150007 0 3.650095 0 0 0.077967 0 3.910085 0 0 0.091154 0 3.922946 0 0 0.153818 0.069717 0 3.901057 0 +C C67 1 0.21247442 0.97867203 0.96632722 1 0 0.149924 0 3.650004 0 0 0.077885 0 3.910004 0 0 0.091073 0 3.922849 0 0 0.153793 0.069639 0 3.900969 0 +C C68 1 0.62308427 0.92149502 0.12291880 1 0 0.190242 0 3.707914 0 0 0.137628 0 3.997739 0 0 0.148758 0 4.011364 0 0 0.138373 0.130481 0 3.988109 0 +C C69 1 0.37690148 0.07849990 0.87708694 1 0 0.19029 0 3.707829 0 0 0.137606 0 3.997726 0 0 0.148748 0 4.011317 0 0 0.13826 0.130461 0 3.988103 0 +N N70 1 0.35813825 0.46739835 0.81673822 1 0 -0.384948 0 3.287372 0 0 -0.305102 0 3.594587 0 0 -0.326882 0 3.606889 0 0 -0.366977 -0.290415 0 3.585672 0 +N N71 1 0.64186283 0.53259787 0.18326407 1 0 -0.38512 0 3.287272 0 0 -0.305263 0 3.594464 0 0 -0.327046 0 3.606768 0 0 -0.366997 -0.29058 0 3.585556 0 +N N72 1 0.28044471 0.29614009 0.67905861 1 0 -0.269777 0 2.870017 0 0 -0.26115 0 3.132028 0 0 -0.269484 0 3.146005 0 0 -0.218023 -0.255223 0 3.12255 0 +N N73 1 0.71956421 0.70385994 0.32094349 1 0 -0.269897 0 2.869953 0 0 -0.26126 0 3.131982 0 0 -0.269594 0 3.145958 0 0 -0.218088 -0.255343 0 3.122507 0 +N N74 1 0.14316049 0.26040518 0.72389181 1 0 0.048698 0 3.577991 0 0 0.167858 0 3.764122 0 0 0.156464 0 3.789932 0 0 -0.132333 0.174108 0 3.748819 0 +N N75 1 0.85684274 0.73959364 0.27610622 1 0 0.04863 0 3.578073 0 0 0.167756 0 3.764308 0 0 0.156366 0 3.790119 0 0 -0.132428 0.174029 0 3.74896 0 +N N76 1 0.83886506 0.12634359 0.11513008 1 0 0.049969 0 3.565663 0 0 0.169031 0 3.754264 0 0 0.158196 0 3.778627 0 0 -0.130913 0.174485 0 3.74066 0 +N N77 1 0.16112893 0.87365643 0.88487360 1 0 0.049996 0 3.565843 0 0 0.169115 0 3.754411 0 0 0.158238 0 3.778854 0 0 -0.130976 0.174568 0 3.740807 0 +N N78 1 0.73528393 0.06482810 0.17303425 1 0 -0.271537 0 2.856518 0 0 -0.267992 0 3.131415 0 0 -0.27511 0 3.143012 0 0 -0.21927 -0.262825 0 3.12357 0 +N N79 1 0.26471405 0.93517188 0.82697257 1 0 -0.271599 0 2.856699 0 0 -0.268045 0 3.131599 0 0 -0.275153 0 3.143194 0 0 -0.21923 -0.262876 0 3.123756 0 +N N80 1 0.65074962 0.88844827 0.03633485 1 0 -0.377486 0 3.278277 0 0 -0.300866 0 3.594033 0 0 -0.321853 0 3.606023 0 0 -0.365232 -0.286705 0 3.585292 0 +N N81 1 0.34924191 0.11154792 0.96367097 1 0 -0.377428 0 3.277947 0 0 -0.300709 0 3.593592 0 0 -0.321695 0 3.605583 0 0 -0.365092 -0.286549 0 3.584849 0 +N N82 1 0.75323395 0.47380917 0.98204182 1 0 -0.558285 0 2.650107 0 0 -0.526766 0 2.955127 0 0 -0.54411 0 2.959419 0 0 -0.303523 -0.514875 0 2.952182 0 +N N83 1 0.24676239 0.52618958 0.01796206 1 0 -0.558279 0 2.650071 0 0 -0.52673 0 2.955054 0 0 -0.544082 0 2.959369 0 0 -0.303431 -0.514843 0 2.952113 0 +N N84 1 0.78276485 0.37247130 0.92766917 1 0 0.380298 0 4.286144 0 0 0.41847 0 4.562541 0 0 0.433229 0 4.594222 0 0 0.055626 0.408686 0 4.540942 0 +N N85 1 0.21723593 0.62753376 0.07233628 1 0 0.380309 0 4.286028 0 0 0.41848 0 4.562427 0 0 0.433235 0 4.594109 0 0 0.055585 0.408696 0 4.540832 0 +N N86 1 0.81269703 0.27085232 0.87461245 1 0 -0.51492 0 2.420066 0 0 -0.506076 0 2.657704 0 0 -0.518035 0 2.668068 0 0 -0.261989 -0.497513 0 2.650582 0 +N N87 1 0.18731191 0.72915275 0.12539196 1 0 -0.514927 0 2.42004 0 0 -0.506084 0 2.657683 0 0 -0.518024 0 2.668025 0 0 -0.262022 -0.497525 0 2.65056 0 diff --git a/qmof_database/relaxed_structures/qmof-a7cf6af.cif b/qmof_database/relaxed_structures/qmof-a7cf6af.cif new file mode 100644 index 0000000000000000000000000000000000000000..d9260997c98452825d66a8cd93ef8ea0c05f1f55 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-ab504c7.cif b/qmof_database/relaxed_structures/qmof-ab504c7.cif new file mode 100644 index 0000000000000000000000000000000000000000..e7a6473c7a81ac76831c34e3a1c020983f406fc9 --- /dev/null +++ b/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 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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 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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 diff --git a/qmof_database/relaxed_structures/qmof-ada4011.cif b/qmof_database/relaxed_structures/qmof-ada4011.cif new file mode 100644 index 0000000000000000000000000000000000000000..2c1cf1c54de74ce3305da4267e253f22d1d2f824 --- /dev/null +++ b/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 diff --git a/qmof_database/relaxed_structures/qmof-b050ede.cif b/qmof_database/relaxed_structures/qmof-b050ede.cif new file mode 100644 index 0000000000000000000000000000000000000000..bce48e6f85238c6bc27dc2208a79fd958963bc05 --- /dev/null +++ b/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 +H H67 1 0.72245115 0.04710917 0.96967438 1 0.555678 0 0.290017 0.378107 0 0.930724 0 +C C68 1 0.51685034 0.70964256 0.42575442 1 1.678133 0 0.285299 0.715721 0 4.152806 0 +C C69 1 0.22915973 0.93949148 0.14202000 1 -0.308182 0 -0.019544 -0.037485 0 4.017304 0 +C C70 1 0.71639826 0.76284299 0.13941747 1 0.165086 0 -0.032125 -0.06177 0 4.057087 0 +C C71 1 0.07859281 0.30106210 0.13773162 1 -0.268659 0 -0.027408 -0.049016 0 4.044436 0 +C C72 1 0.30283467 0.89747783 0.34089049 1 -0.279722 0 -0.019636 -0.033111 0 4.000286 0 +C C73 1 0.58721879 0.70919066 0.33497787 1 -0.393962 0 -0.036115 -0.075621 0 4.049259 0 +C C74 1 0.09461115 0.41656848 0.33483471 1 0.120942 0 -0.037174 -0.078664 0 4.039992 0 +C C75 1 0.30090310 0.86052481 0.38163965 1 0.138291 0 -0.016764 -0.142979 0 3.881149 0 +C C76 1 0.55756184 0.71460858 0.37641206 1 0.205802 0 -0.013915 -0.124496 0 3.896227 0 +C C77 1 0.12440782 0.44464778 0.37722962 1 -0.334094 0 -0.013284 -0.123249 0 3.889694 0 +C C78 1 0.07650685 0.20470388 0.05325266 1 1.680733 0 0.285979 0.708282 0 4.159075 0 +C C79 1 0.16938455 0.48342916 0.42615520 1 1.689674 0 0.284824 0.70544 0 4.151416 0 +C C80 1 0.14541787 0.94493873 0.05435270 1 1.656417 0 0.28802 0.721883 0 4.138576 0 +C C81 1 0.81124392 0.85206275 0.05416555 1 1.698589 0 0.28028 0.706698 0 4.161894 0 +C C82 1 0.26557201 0.83511745 0.61706422 1 0.029983 0 -0.011866 -0.049265 0 3.969546 0 +C C83 1 0.58087779 0.73623628 0.61555723 1 0.019349 0 -0.013666 -0.04673 0 3.982426 0 +C C84 1 0.15526710 0.43579464 0.61822968 1 -0.05626 0 -0.014038 -0.049561 0 3.978641 0 +C C85 1 0.35304832 0.91427457 0.64629084 1 -0.040253 0 -0.073368 -0.073342 0 3.967746 0 +C C86 1 0.57429241 0.64900657 0.64353741 1 -0.032593 0 -0.073804 -0.075357 0 3.968394 0 +C C87 1 0.08039924 0.44664344 0.64916337 1 -0.019379 0 -0.080262 -0.083156 0 3.992273 0 +C C88 1 0.33399701 0.93277884 0.69489112 1 -0.071177 0 -0.08618 -0.132064 0 3.97579 0 +C C89 1 0.61518993 0.66794903 0.69173534 1 0.033461 0 -0.089773 -0.13789 0 3.989193 0 +C C90 1 0.29884462 0.81633385 0.42982312 1 1.662708 0 0.290952 0.724226 0 4.133401 0 +C C91 1 0.06593981 0.40870320 0.69755911 1 -0.051068 0 -0.092421 -0.140231 0 3.992767 0 +C C92 1 0.22779557 0.87167300 0.71605359 1 0.01748 0 0.00302 0.07822 0 3.982984 0 +C C93 1 0.66199245 0.77370813 0.71315410 1 -0.082963 0 -0.002375 0.075334 0 4.003577 0 +C C94 1 0.12682929 0.36056349 0.71627905 1 0.001087 0 -0.001346 0.074644 0 3.99974 0 +C C95 1 0.52758467 0.71430742 0.56601157 1 1.54779 0 0.273442 0.635437 0 4.092992 0 +C C96 1 0.17981626 0.48172092 0.56749082 1 1.554515 0 0.273931 0.637636 0 4.095615 0 +C C97 1 0.28686317 0.80764656 0.56670020 1 1.520458 0 0.279919 0.647475 0 4.07395 0 +C C98 1 0.14060196 0.79277713 0.68629689 1 -0.044853 0 -0.085435 -0.13162 0 3.972232 0 +C C99 1 0.66984293 0.86085800 0.68436616 1 -0.026909 0 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0.80009657 0.54098209 1 -1.280128 0 -0.251675 -0.624105 0 2.283829 0 +O O168 1 0.46755448 0.61567633 0.55207689 1 -1.240818 0 -0.20968 -0.554592 0 2.336307 0 +O O169 1 0.13564336 0.53906861 0.55239152 1 -1.267462 0 -0.248594 -0.615175 0 2.265801 0 +O O170 1 0.38786347 0.84621835 0.55332254 1 -1.254686 0 -0.229889 -0.591888 0 2.287756 0 +O O171 1 0.33261139 0.65675192 0.49684823 1 -1.618098 0 -0.393045 -1.275422 0 2.314639 0 +O O172 1 0.00024931 0.00315578 0.98687026 1 -1.618523 0 -0.392703 -1.273111 0 2.304418 0 +O O173 1 0.98090444 0.16202572 0.03400030 1 -1.210094 0 -0.191263 -0.514853 0 2.28185 0 +O O174 1 0.19827193 0.03780978 0.03268024 1 -1.231163 0 -0.219741 -0.574682 0 2.240884 0 +O O175 1 0.21059705 0.72846355 0.44193867 1 -1.23051 0 -0.221253 -0.579251 0 2.230123 0 +O O176 1 0.84792790 0.79761558 0.02947816 1 -1.257481 0 -0.238977 -0.599082 0 2.228654 0 +O O177 1 0.80399772 0.92704646 0.93945668 1 -1.257711 0 -0.224046 -0.596691 0 2.367174 0 +O O178 1 0.15308343 0.20232980 0.93907433 1 -1.279654 0 -0.252349 -0.623441 0 2.278385 0 +O O179 1 0.07105901 0.86321853 0.94236786 1 -1.274097 0 -0.236146 -0.604293 0 2.303924 0 +O O180 1 0.96829506 0.13954177 0.93008171 1 -1.252964 0 -0.215482 -0.571656 0 2.372422 0 +O O181 1 0.19466647 0.04488444 0.93460323 1 -1.271254 0 -0.234581 -0.5996 0 2.295362 0 +O O182 1 0.86885206 0.80765508 0.93174006 1 -1.277409 0 -0.24838 -0.613792 0 2.283943 0 +O O183 1 0.45637954 0.81943343 0.15581862 1 -1.287393 0 -0.290128 -0.493535 0 2.201779 0 +O O184 1 0.45120020 0.98166403 0.12179826 1 -1.297386 0 -0.293158 -0.531433 0 2.202709 0 +O O185 1 0.55461119 0.99188242 0.19877210 1 -1.265904 0 -0.34826 -0.532023 0 2.287514 0 +O O186 1 0.52203965 0.79765445 0.44294863 1 -1.240639 0 -0.23082 -0.586073 0 2.234959 0 +O O187 1 0.36789176 0.56242547 0.14348317 1 -1.283013 0 -0.290742 -0.49532 0 2.189203 0 +O O188 1 0.53196262 0.54859401 0.11677447 1 -1.30663 0 -0.297387 -0.538067 0 2.205651 0 +O O189 1 0.42245491 0.45293689 0.19102887 1 -1.236853 0 -0.351498 -0.537959 0 2.291315 0 +O O190 1 0.20264108 0.64821563 0.14897913 1 -1.29479 0 -0.29654 -0.503234 0 2.1964 0 +O O191 1 0.04633817 0.48061187 0.11033842 1 -1.306564 0 -0.297483 -0.537056 0 2.195045 0 +O O192 1 0.02159901 0.57302258 0.18375620 1 -1.264487 0 -0.351008 -0.53692 0 2.301061 0 +O O193 1 0.48911645 0.25348260 0.29273613 1 -1.314892 0 -0.301212 -0.550391 0 2.293029 0 +O O194 1 0.41892348 0.12293664 0.36281984 1 -1.260385 0 -0.283057 -0.479321 0 2.135704 0 +O O195 1 0.54295928 0.11023401 0.30175794 1 -1.262833 0 -0.34577 -0.527305 0 2.25116 0 +O O196 1 0.73635881 0.49857921 0.29620355 1 -1.316234 0 -0.302502 -0.560447 0 2.326364 0 +O O197 1 0.82270020 0.94476804 0.04378445 1 -1.202828 0 -0.201746 -0.541063 0 2.277127 0 +O O198 1 0.69176192 0.58961360 0.36369430 1 -1.260867 0 -0.281276 -0.477895 0 2.134103 0 +O O199 1 0.54678408 0.46786163 0.30355441 1 -1.246018 0 -0.348443 -0.530927 0 2.225572 0 +O O200 1 0.74586751 0.26217669 0.27367079 1 -1.308221 0 -0.30009 -0.542223 0 2.282249 0 +O O201 1 0.86279941 0.31259276 0.34898412 1 -1.265744 0 -0.289412 -0.490219 0 2.13113 0 +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 diff --git a/qmof_database/relaxed_structures/qmof-b46c893.cif b/qmof_database/relaxed_structures/qmof-b46c893.cif new file mode 100644 index 0000000000000000000000000000000000000000..42137f06e6dc378203129b8f16c990eff06e1820 --- /dev/null +++ b/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 +H H45 1 0.86324467 0.02597701 0.73366087 1 0.104278 -0.000401 0.947988 0.0 0.112849 -0.000404 1.011703 0.0 0.116429 -0.000392 1.009447 0.0 0.105962 0.110002 -0.000408 1.013736 0.0 +H H46 1 0.57562384 0.99262598 0.11283964 1 0.111656 -0.000306 0.94815 0.0 0.118496 -0.000157 1.01192 0.0 0.122336 -0.000217 1.009558 0.0 0.107474 0.114977 -6.3e-05 1.014645 0.0 +H H47 1 0.42437241 0.00737992 0.88716558 1 0.111593 -0.000307 0.948295 0.0 0.118452 -0.000156 1.01202 0.0 0.122287 -0.000216 1.009654 0.0 0.107463 0.114926 -6.3e-05 1.014762 0.0 +H H48 1 0.60233731 0.11206982 0.21643592 1 0.090986 -0.000113 0.988938 0.0 0.098749 -0.000132 1.055288 0.0 0.101929 -0.000159 1.053525 0.0 0.100861 0.096405 -0.000121 1.05661 0.0 +H H49 1 0.39765768 0.88793150 0.78357290 1 0.091003 -0.000101 0.988952 0.0 0.098782 -0.000131 1.055266 0.0 0.101971 -0.000159 1.05348 0.0 0.100818 0.096437 -0.000121 1.056589 0.0 +H H50 1 0.25544457 0.24924002 0.97447563 1 0.312747 -8.1e-05 0.795016 0.0 0.308037 -7.1e-05 0.831211 0.0 0.313254 -8.9e-05 0.829038 0.0 0.350545 0.30416 -4.8e-05 0.833144 0.0 +H H51 1 0.74456151 0.75074710 0.02552554 1 0.312806 -8.3e-05 0.795139 0.0 0.308176 -7.1e-05 0.831199 0.0 0.313392 -9e-05 0.829028 0.0 0.350622 0.304298 -4.8e-05 0.833132 0.0 +H H52 1 0.21565849 0.39604513 0.92008159 1 0.302827 -0.000106 0.885753 0.0 0.282647 -8.6e-05 0.948491 0.0 0.292904 -9.6e-05 0.940671 0.0 0.302708 0.275153 -7.1e-05 0.954172 0.0 +H H53 1 0.78434879 0.60394565 0.07991710 1 0.303 -0.00011 0.88554 0.0 0.282646 -8.6e-05 0.948512 0.0 0.292901 -9.6e-05 0.9407 0.0 0.3027 0.275154 -7e-05 0.954191 0.0 +H H54 1 0.64700683 0.24037335 0.94241570 1 0.400519 -7.2e-05 0.921579 0.0 0.366962 0.00044 0.992275 0.0 0.378617 0.000272 0.975557 0.0 0.278617 0.358937 0.000553 1.003697 0.0 +H H55 1 0.35298724 0.75962509 0.05758640 1 0.400571 -7.3e-05 0.92151 0.0 0.367047 0.00044 0.992161 0.0 0.378702 0.000272 0.975445 0.0 0.278654 0.359023 0.000553 1.003583 0.0 +H H56 1 0.71065483 0.24400313 0.03349138 1 0.405342 -0.00047 0.864201 0.0 0.383977 4.4e-05 0.930731 0.0 0.392622 -0.000141 0.920379 0.0 0.301569 0.378341 0.000154 0.937142 0.0 +H H57 1 0.28934044 0.75600086 0.96651041 1 0.405334 -0.000476 0.864234 0.0 0.383963 4.4e-05 0.930771 0.0 0.392608 -0.000141 0.920419 0.0 0.301567 0.378328 0.000154 0.937182 0.0 +C C58 1 0.11815538 0.40952688 0.77487810 1 0.671387 0.005736 3.899806 0.006 0.618798 0.010249 4.20368 0.009 0.655298 0.007328 4.195914 0.007 0.206234 0.594185 0.012783 4.206934 0.011 +C C59 1 0.88184296 0.59047235 0.22511908 1 0.671545 0.005739 3.89959 0.006 0.618995 0.010244 4.203429 0.009 0.655497 0.007324 4.195658 0.007 0.206333 0.594385 0.012777 4.20668 0.011 +C C60 1 0.12486315 0.41668550 0.66048243 1 -0.278002 0.000188 3.745751 0.0 -0.263537 0.001745 4.00963 0.001 -0.284191 0.000921 4.029665 0.001 -0.042455 -0.25041 0.002709 3.996675 0.002 +C C61 1 0.87513312 0.58331189 0.33951374 1 -0.277975 0.000214 3.74575 0.0 -0.26362 0.001743 4.009701 0.001 -0.284275 0.000922 4.029735 0.001 -0.04245 -0.250488 0.002709 3.996745 0.002 +C C62 1 0.03950629 0.34345561 0.64367320 1 0.396542 0.005835 3.81913 0.006 0.363686 0.010755 4.091221 0.01 0.391969 0.007701 4.095373 0.008 0.126997 0.34449 0.014057 4.087534 0.013 +C C63 1 0.96049204 0.65654269 0.35632364 1 0.396606 0.005821 3.819012 0.006 0.363827 0.010763 4.091044 0.01 0.392115 0.007701 4.095189 0.008 0.127084 0.344631 0.014064 4.087355 0.013 +C C64 1 0.07034298 0.35464302 0.52785485 1 -0.102293 0.00044 3.787974 0.0 -0.088617 0.000827 4.03389 0.001 -0.100161 0.000465 4.058043 0.0 -0.024416 -0.081 0.001057 4.017116 0.001 +C C65 1 0.92965441 0.64535713 0.47214070 1 -0.102496 0.000464 3.788255 0.0 -0.088803 0.00082 4.034158 0.001 -0.100342 0.000467 4.058316 0.0 -0.024437 -0.081197 0.001056 4.017417 0.001 +C C66 1 0.99840721 0.27998871 0.50564542 1 -0.167114 0.000889 3.769579 0.001 -0.207776 0.001373 4.035302 0.001 -0.205451 0.000946 4.051953 0.001 -0.095836 -0.208747 0.002226 4.02333 0.002 +C C67 1 0.00159538 0.72001039 0.49434650 1 -0.167077 0.000929 3.769485 0.001 -0.207687 0.001372 4.035215 0.001 -0.205362 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-1e-05 1.38739 0.0 diff --git a/qmof_database/relaxed_structures/qmof-c06322b.cif b/qmof_database/relaxed_structures/qmof-c06322b.cif new file mode 100644 index 0000000000000000000000000000000000000000..ebe5971a88a36ef3df9c549dce7149791b8ecaeb --- /dev/null +++ b/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 +H H24 1 0.75896609 0.04292741 0.87808580 1 0 0.112637 0 0.979867 0 0 0.124121 0 1.046267 0 0 0.12669 0 1.043295 0 0 0.115971 0.122235 0 1.048336 0 +H H25 1 0.24103333 0.95707294 0.12191444 1 0 0.112637 0 0.979862 0 0 0.124112 0 1.046273 0 0 0.126685 0 1.0433 0 0 0.115968 0.122225 0 1.048343 0 +H H26 1 0.89773356 0.19243090 0.99794333 1 0 0.107292 0 0.922681 0 0 0.123595 0 0.982359 0 0 0.124287 0 0.982549 0 0 0.119808 0.12315 0 0.9821 0 +H H27 1 0.10226813 0.80757051 0.00205783 1 0 0.10729 0 0.922679 0 0 0.123587 0 0.98236 0 0 0.124282 0 0.982551 0 0 0.119798 0.123141 0 0.982102 0 +H H28 1 0.74874131 0.26494628 0.23935906 1 0 0.092172 0 0.96688 0 0 0.102738 0 1.027976 0 0 0.105299 0 1.027602 0 0 0.102352 0.10091 0 1.028233 0 +H H29 1 0.25125641 0.73505512 0.76064227 1 0 0.092167 0 0.966849 0 0 0.102718 0 1.027968 0 0 0.105278 0 1.027595 0 0 0.102356 0.100891 0 1.028217 0 +H H30 1 0.59855617 0.42125826 0.31434919 1 0 0.084591 0 0.971801 0 0 0.095821 0 1.033276 0 0 0.097947 0 1.032378 0 0 0.099248 0.094189 0 1.034155 0 +H H31 1 0.40144271 0.57873999 0.68564644 1 0 0.084595 0 0.971799 0 0 0.095848 0 1.033242 0 0 0.097975 0 1.032344 0 0 0.099236 0.094215 0 1.034124 0 +H H32 1 0.45531248 0.46073167 0.14150886 1 0 0.082618 0 0.958644 0 0 0.094977 0 1.017341 0 0 0.097429 0 1.016802 0 0 0.097968 0.093218 0 1.017764 0 +H H33 1 0.54468398 0.53926868 0.85848999 1 0 0.08263 0 0.958626 0 0 0.094989 0 1.01733 0 0 0.09744 0 1.016792 0 0 0.097965 0.09323 0 1.017754 0 +H H34 1 0.47548525 0.35116701 0.89985568 1 0 0.081945 0 0.96888 0 0 0.09291 0 1.033551 0 0 0.09529 0 1.032877 0 0 0.097354 0.091203 0 1.034064 0 +H H35 1 0.52451263 0.64883124 0.10014152 1 0 0.081952 0 0.968875 0 0 0.09289 0 1.033577 0 0 0.095269 0 1.032904 0 0 0.097355 0.091184 0 1.03409 0 +H H36 1 0.66443254 0.26958465 0.76498515 1 0 0.090811 0 0.906235 0 0 0.107422 0 0.964692 0 0 0.108008 0 0.964729 0 0 0.117678 0.107005 0 0.964738 0 +H H37 1 0.33557282 0.73041572 0.23501701 1 0 0.09079 0 0.906236 0 0 0.107415 0 0.964652 0 0 0.108002 0 0.964688 0 0 0.117683 0.106999 0 0.964703 0 +H H38 1 0.70835204 0.12600931 0.76172360 1 0 0.106362 0 0.946388 0 0 0.116609 0 1.014935 0 0 0.118572 0 1.012793 0 0 0.118713 0.115321 0 1.01618 0 +H H39 1 0.29165244 0.87399525 0.23828221 1 0 0.10635 0 0.946431 0 0 0.116595 0 1.014967 0 0 0.118558 0 1.012826 0 0 0.118715 0.11531 0 1.016214 0 +H H40 1 0.42438570 0.23531537 0.62644308 1 0 0.094082 0 0.93441 0 0 0.105276 0 0.996049 0 0 0.107649 0 0.993206 0 0 0.134829 0.103595 0 0.99798 0 +H H41 1 0.57561415 0.76468290 0.37355622 1 0 0.09411 0 0.934443 0 0 0.105313 0 0.996062 0 0 0.10769 0 0.993219 0 0 0.134828 0.103631 0 0.997995 0 +H H42 1 0.49788929 0.90503363 0.67453330 1 0 0.126895 0 0.955534 0 0 0.137471 0 1.012487 0 0 0.140802 0 1.010496 0 0 0.121797 0.135025 0 1.01416 0 +H H43 1 0.50210728 0.09496360 0.32546841 1 0 0.126882 0 0.955579 0 0 0.13746 0 1.012519 0 0 0.14079 0 1.01053 0 0 0.121784 0.135016 0 1.014192 0 +H H44 1 0.23303715 0.82023317 0.49116288 1 0 0.10064 0 0.97175 0 0 0.109979 0 1.033923 0 0 0.111398 0 1.034775 0 0 0.113097 0.108873 0 1.033567 0 +H H45 1 0.76696000 0.17976614 0.50883733 1 0 0.100637 0 0.97178 0 0 0.109992 0 1.033931 0 0 0.111411 0 1.034784 0 0 0.113102 0.108891 0 1.03357 0 +C C46 1 0.02180591 0.24365479 0.73120579 1 0 0.700471 0 3.853753 0 0 0.656734 0 4.146748 0 0 0.690101 0 4.140388 0 0 0.200813 0.634044 0 4.150564 0 +C C47 1 0.97819494 0.75634347 0.26879193 1 0 0.700485 0 3.853746 0 0 0.656753 0 4.146761 0 0 0.690121 0 4.140398 0 0 0.200836 0.634062 0 4.150575 0 +C C48 1 0.09625333 0.39221342 0.77834638 1 0 -0.314998 0 3.69241 0 0 -0.358207 0 3.932507 0 0 -0.363955 0 3.939363 0 0 -0.165757 -0.354304 0 3.927828 0 +C C49 1 0.90374878 0.60778589 0.22165296 1 0 -0.314993 0 3.692464 0 0 -0.358219 0 3.932562 0 0 -0.363962 0 3.93941 0 0 -0.165771 -0.35431 0 3.927877 0 +C C50 1 0.99050194 0.45784229 0.74342287 1 0 0.120095 0 3.749888 0 0 0.139642 0 3.986171 0 0 0.140097 0 4.010958 0 0 -0.011329 0.139317 0 3.969608 0 +C C51 1 0.00949552 0.54215075 0.25657257 1 0 0.12015 0 3.749838 0 0 0.139719 0 3.986114 0 0 0.140176 0 4.010899 0 0 -0.011338 0.139394 0 3.969549 0 +C C52 1 0.94438757 0.42865769 0.60604322 1 0 -0.1263 0 3.739984 0 0 -0.143246 0 3.987031 0 0 -0.145729 0 4.007521 0 0 -0.096205 -0.141359 0 3.973122 0 +C C53 1 0.05561045 0.57133744 0.39395422 1 0 -0.126308 0 3.73994 0 0 -0.143256 0 3.986987 0 0 -0.145738 0 4.007471 0 0 -0.096194 -0.141369 0 3.973079 0 +C C54 1 0.84094001 0.48188856 0.57034300 1 0 -0.12786 0 3.7621 0 0 -0.14863 0 4.009808 0 0 -0.150705 0 4.030802 0 0 -0.100872 -0.147187 0 3.995417 0 +C C55 1 0.15905983 0.51810971 0.42965717 1 0 -0.127853 0 3.762065 0 0 -0.148626 0 4.009754 0 0 -0.150701 0 4.030746 0 0 -0.100855 -0.147182 0 3.995361 0 +C C56 1 0.78027519 0.56532424 0.67033601 1 0 0.097954 0 3.780409 0 0 0.118892 0 4.015683 0 0 0.118675 0 4.040486 0 0 -0.022365 0.11916 0 3.998861 0 +C C57 1 0.21972749 0.43467716 0.32966357 1 0 0.098008 0 3.780371 0 0 0.118984 0 4.015614 0 0 0.11877 0 4.040413 0 0 -0.022332 0.119252 0 3.998795 0 +C C58 1 0.82764812 0.59578297 0.80792730 1 0 -0.143364 0 3.782793 0 0 -0.161182 0 4.03209 0 0 -0.163649 0 4.052806 0 0 -0.105648 -0.159719 0 4.018309 0 +C C59 1 0.17235483 0.40421949 0.19207459 1 0 -0.143344 0 3.782854 0 0 -0.161159 0 4.032122 0 0 -0.163627 0 4.05284 0 0 -0.105679 -0.15971 0 4.018358 0 +C C60 1 0.93148682 0.54254631 0.84402147 1 0 -0.128318 0 3.754382 0 0 -0.149863 0 4.006022 0 0 -0.151586 0 4.0253 0 0 -0.099785 -0.14896 0 3.993435 0 +C C61 1 0.06851631 0.45745299 0.15597454 1 0 -0.128511 0 3.75448 0 0 -0.150056 0 4.006144 0 0 -0.15178 0 4.025423 0 0 -0.099785 -0.149153 0 3.993559 0 +C C62 1 0.67136641 0.62645570 0.63262234 1 0 -0.298917 0 3.711862 0 0 -0.343662 0 3.952923 0 0 -0.348107 0 3.959038 0 0 -0.16692 -0.340534 0 3.948825 0 +C C63 1 0.32863427 0.37354571 0.36737952 1 0 -0.298891 0 3.711818 0 0 -0.343697 0 3.952957 0 0 -0.348146 0 3.959071 0 0 -0.166917 -0.340574 0 3.948856 0 +C C64 1 0.72966358 0.74169447 0.61009703 1 0 0.672061 0 3.904078 0 0 0.632805 0 4.19452 0 0 0.664846 0 4.19005 0 0 0.188094 0.611035 0 4.196918 0 +C C65 1 0.27033881 0.25830589 0.38990461 1 0 0.672035 0 3.904062 0 0 0.632807 0 4.194496 0 0 0.66485 0 4.190024 0 0 0.188117 0.611037 0 4.196895 0 +C C66 1 0.94030702 0.12113576 0.18536623 1 0 0.162505 0 3.657831 0 0 0.103239 0 3.918205 0 0 0.117492 0 3.931845 0 0 0.139455 0.094049 0 3.908672 0 +C C67 1 0.05969184 0.87886250 0.81463290 1 0 0.162468 0 3.657855 0 0 0.10322 0 3.918219 0 0 0.117474 0 3.931858 0 0 0.139506 0.09403 0 3.908684 0 +C C68 1 0.80667044 0.94299704 0.16555115 1 0 0.007228 0 3.772617 0 0 -0.028327 0 4.043058 0 0 -0.025801 0 4.064467 0 0 -0.005413 -0.029962 0 4.028256 0 +C C69 1 0.19332845 0.05700119 0.83444273 1 0 0.007169 0 3.772563 0 0 -0.028364 0 4.043006 0 0 -0.02584 0 4.064418 0 0 -0.005388 -0.029999 0 4.028203 0 +C C70 1 0.74073200 0.95901307 0.06055087 1 0 -0.075308 0 3.678201 0 0 -0.116238 0 3.939063 0 0 -0.115385 0 3.958027 0 0 -0.003012 -0.116675 0 3.926267 0 +C C71 1 0.25926985 0.04098519 0.93944616 1 0 -0.075221 0 3.677987 0 0 -0.116135 0 3.938846 0 0 -0.115283 0 3.957806 0 0 -0.002989 -0.116574 0 3.926053 0 +C C72 1 0.79914800 0.13112136 0.98782607 1 0 -0.066505 0 3.637535 0 0 -0.133615 0 3.88339 0 0 -0.129743 0 3.892958 0 0 -0.051538 -0.135954 0 3.876654 0 +C C73 1 0.20085241 0.86887900 0.01217435 1 0 -0.066534 0 3.637518 0 0 -0.133612 0 3.883347 0 0 -0.129759 0 3.892942 0 0 -0.051546 -0.135951 0 3.876613 0 +C C74 1 0.70157960 0.22177221 0.02841377 1 0 0.044143 0 3.695859 0 0 0.059281 0 3.934042 0 0 0.058551 0 3.958342 0 0 -0.00431 0.059763 0 3.917613 0 +C C75 1 0.29842236 0.77823024 0.97158795 1 0 0.044233 0 3.69586 0 0 0.059321 0 3.934061 0 0 0.058596 0 3.958366 0 0 -0.004307 0.059804 0 3.91763 0 +C C76 1 0.68911579 0.28446014 0.16475928 1 0 -0.120008 0 3.759689 0 0 -0.14205 0 4.010573 0 0 -0.145083 0 4.032716 0 0 -0.093809 -0.139984 0 3.99585 0 +C C77 1 0.31088291 0.71554126 0.83524223 1 0 -0.119968 0 3.759598 0 0 -0.141993 0 4.010497 0 0 -0.145024 0 4.032638 0 0 -0.093807 -0.139925 0 3.995772 0 +C C78 1 0.60303484 0.37110144 0.20657680 1 0 -0.065259 0 3.79342 0 0 -0.079091 0 4.046355 0 0 -0.080124 0 4.067259 0 0 -0.09165 -0.078398 0 4.032359 0 +C C79 1 0.39696390 0.62889994 0.79342034 1 0 -0.065314 0 3.793383 0 0 -0.07916 0 4.046319 0 0 -0.080195 0 4.067221 0 0 -0.091609 -0.078468 0 4.032324 0 +C C80 1 0.52503014 0.39501384 0.11094843 1 0 -0.08122 0 3.804245 0 0 -0.094817 0 4.055442 0 0 -0.097619 0 4.07792 0 0 -0.097532 -0.092846 0 4.039993 0 +C C81 1 0.47496660 0.60498754 0.88905010 1 0 -0.081195 0 3.804223 0 0 -0.094805 0 4.055435 0 0 -0.097607 0 4.077912 0 0 -0.09755 -0.092835 0 4.039988 0 +C C82 1 0.53668408 0.33333319 0.97526471 1 0 -0.118165 0 3.772572 0 0 -0.13823 0 4.021099 0 0 -0.1406 0 4.04381 0 0 -0.094698 -0.136545 0 4.0058 0 +C C83 1 0.46331463 0.66666821 0.02473505 1 0 -0.118143 0 3.772589 0 0 -0.138198 0 4.021109 0 0 -0.140567 0 4.04382 0 0 -0.094683 -0.136513 0 4.005809 0 +C C84 1 0.62488161 0.24774664 0.93261849 1 0 0.025841 0 3.699441 0 0 0.041672 0 3.935031 0 0 0.039988 0 3.959478 0 0 -0.009928 0.042687 0 3.918652 0 +C C85 1 0.37512036 0.75225580 0.06738235 1 0 0.025733 0 3.699568 0 0 0.041607 0 3.935092 0 0 0.039924 0 3.959538 0 0 -0.009956 0.042626 0 3.918715 0 +C C86 1 0.63259776 0.18586500 0.78342129 1 0 -0.042663 0 3.633064 0 0 -0.107751 0 3.878321 0 0 -0.102994 0 3.888105 0 0 -0.045295 -0.110827 0 3.871536 0 +C C87 1 0.36740210 0.81413327 0.21657713 1 0 -0.042644 0 3.633158 0 0 -0.10771 0 3.878299 0 0 -0.102951 0 3.888082 0 0 -0.04531 -0.110802 0 3.871534 0 +C C88 1 0.40587900 0.13377534 0.61453786 1 0 0.14423 0 3.697144 0 0 0.081266 0 3.970425 0 0 0.094738 0 3.984152 0 0 0.135285 0.072688 0 3.960676 0 +C C89 1 0.59412083 0.86622294 0.38546406 1 0 0.144176 0 3.697081 0 0 0.081183 0 3.970353 0 0 0.094649 0 3.984086 0 0 0.135282 0.072607 0 3.960599 0 +C C90 1 0.44031327 0.95930531 0.63834576 1 0 -0.069165 0 3.659274 0 0 -0.10944 0 3.918592 0 0 -0.108378 0 3.937184 0 0 -0.001837 -0.11009 0 3.906226 0 +C C91 1 0.55968460 0.04069294 0.36165231 1 0 -0.069127 0 3.659169 0 0 -0.109405 0 3.918478 0 0 -0.108342 0 3.937069 0 0 -0.001836 -0.110056 0 3.906113 0 +C C92 1 0.31159581 0.91923622 0.54697223 1 0 0.005596 0 3.746884 0 0 -0.028599 0 4.016765 0 0 -0.0264 0 4.037489 0 0 -0.005764 -0.030042 0 4.002702 0 +C C93 1 0.68840314 0.08076626 0.45303508 1 0 0.005541 0 3.746863 0 0 -0.028679 0 4.016752 0 0 -0.026477 0 4.037473 0 0 -0.005774 -0.030131 0 4.002697 0 +N N94 1 0.93107893 0.04464628 0.24265959 1 0 -0.388445 0 3.24683 0 0 -0.311915 0 3.528593 0 0 -0.333861 0 3.545969 0 0 -0.355642 -0.296796 0 3.516164 0 +N N95 1 0.06891922 0.95535303 0.75733992 1 0 -0.388454 0 3.246876 0 0 -0.311923 0 3.528632 0 0 -0.333868 0 3.54601 0 0 -0.355701 -0.296804 0 3.516202 0 +N N96 1 0.82735301 0.07210272 0.07415939 1 0 -0.050133 0 3.584767 0 0 0.044825 0 3.800856 0 0 0.030592 0 3.825901 0 0 -0.240927 0.054231 0 3.783701 0 +N N97 1 0.17264557 0.92789450 0.92583830 1 0 -0.050159 0 3.584717 0 0 0.044793 0 3.8008 0 0 0.030566 0 3.825849 0 0 -0.240921 0.054199 0 3.783645 0 +N N98 1 0.49882988 0.09550222 0.67973152 1 0 -0.057121 0 3.583309 0 0 0.037014 0 3.801384 0 0 0.021939 0 3.829008 0 0 -0.24166 0.046964 0 3.782591 0 +N N99 1 0.50117194 0.90449606 0.32026813 1 0 -0.057131 0 3.583323 0 0 0.037016 0 3.801373 0 0 0.02194 0 3.828999 0 0 -0.241647 0.046971 0 3.782582 0 +N N100 1 0.29178979 0.02909964 0.53298744 1 0 -0.383696 0 3.266928 0 0 -0.310723 0 3.555642 0 0 -0.331555 0 3.572765 0 0 -0.358292 -0.29623 0 3.543191 0 +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 +O O106 1 0.78550469 0.70912163 0.51166727 1 0 -0.653997 0 1.9483 0 0 -0.591815 0 2.190809 0 0 -0.6207 0 2.183097 0 0 -0.336679 -0.571732 0 2.195351 0 +O O107 1 0.21449600 0.29087977 0.48833371 1 0 -0.653969 0 1.94824 0 0 -0.591802 0 2.190756 0 0 -0.620688 0 2.183043 0 0 -0.336691 -0.57172 0 2.195298 0 +O O108 1 0.72315507 0.86472832 0.69209135 1 0 -0.65759 0 1.959523 0 0 -0.6034 0 2.197729 0 0 -0.629548 0 2.188955 0 0 -0.33569 -0.585343 0 2.203075 0 +O O109 1 0.27684604 0.13527099 0.30790956 1 0 -0.657609 0 1.959519 0 0 -0.603419 0 2.197716 0 0 -0.629566 0 2.188942 0 0 -0.335702 -0.58536 0 2.203061 0 diff --git a/qmof_database/relaxed_structures/qmof-c26f09c.cif b/qmof_database/relaxed_structures/qmof-c26f09c.cif new file mode 100644 index 0000000000000000000000000000000000000000..385cfe0c86cc0e8293934dd127c55a87919eecdc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c26f09c.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_LiBH20(C2N)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.56365387 +_cell_length_b 7.56208507 +_cell_length_c 9.76567111 +_cell_angle_alpha 112.79606196 +_cell_angle_beta 112.77359120 +_cell_angle_gamma 90.00747262 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiBH20(C2N)8 +_chemical_formula_sum 'Li1 B1 H20 C16 N8' +_cell_volume 467.33153285 +_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 +Li Li0 1 0.99995639 0.99988592 0.99995698 1 0 0.764039 0 0.533518 0 0 0.687212 0 0.688742 0 0 0.698279 0 0.67345 0 0 0.545174 0.679249 0 0.699974 0 +B B1 1 0.24997843 0.75009001 0.50004790 1 0 0.745268 0 2.947063 0 0 0.586487 0 3.240525 0 0 0.610805 0 3.236512 0 0 0.106447 0.569792 0 3.243572 0 +H H2 1 0.57856070 0.55715626 0.48055575 1 0 0.102349 0 0.972456 0 0 0.111772 0 1.034611 0 0 0.114199 0 1.034109 0 0 0.118079 0.110063 0 1.035014 0 +H H3 1 0.90195843 0.92354144 0.48078721 1 0 0.102354 0 0.971514 0 0 0.111537 0 1.0339 0 0 0.113974 0 1.033409 0 0 0.117887 0.10974 0 1.034333 0 +H H4 1 0.07660061 0.42109837 0.51929031 1 0 0.101995 0 0.972795 0 0 0.111864 0 1.034436 0 0 0.114262 0 1.033957 0 0 0.117999 0.110024 0 1.035114 0 +H H5 1 0.44278269 0.09834015 0.51944300 1 0 0.10235 0 0.971536 0 0 0.111979 0 1.03333 0 0 0.114364 0 1.032899 0 0 0.117945 0.11018 0 1.033859 0 +H H6 1 0.47277551 0.20132279 0.21260571 1 0 0.085858 0 0.960501 0 0 0.099609 0 1.016293 0 0 0.101965 0 1.015391 0 0 0.112241 0.097907 0 1.017049 0 +H H7 1 0.73985444 0.01148163 0.21296147 1 0 0.08642 0 0.959416 0 0 0.09956 0 1.016079 0 0 0.101941 0 1.015147 0 0 0.112064 0.097859 0 1.016781 0 +H H8 1 0.98891364 0.52676501 0.78723893 1 0 0.085981 0 0.960752 0 0 0.099737 0 1.016476 0 0 0.102152 0 1.015491 0 0 0.111989 0.097931 0 1.017403 0 +H H9 1 0.79885068 0.26025396 0.78704732 1 0 0.0864 0 0.960401 0 0 0.09976 0 1.016552 0 0 0.102125 0 1.015632 0 0 0.112052 0.098086 0 1.017287 0 +H H10 1 0.86749251 0.52222024 0.13359052 1 0 0.128863 0 0.943008 0 0 0.149855 0 0.999989 0 0 0.151355 0 1.000492 0 0 0.100174 0.148877 0 0.999541 0 +H H11 1 0.26589206 0.61118471 0.13352272 1 0 0.1288 0 0.942395 0 0 0.14999 0 0.999138 0 0 0.151459 0 0.999681 0 0 0.100247 0.148798 0 0.998924 0 +H H12 1 0.38858106 0.13259243 0.86655664 1 0 0.129126 0 0.941575 0 0 0.150357 0 0.998216 0 0 0.151857 0 0.998711 0 0 0.100332 0.149313 0 0.9979 0 +H H13 1 0.47789639 0.73411265 0.86642639 1 0 0.128458 0 0.943086 0 0 0.149586 0 0.999938 0 0 0.151063 0 1.000484 0 0 0.100061 0.148454 0 0.999615 0 +H H14 1 0.86316036 0.48483342 0.29976424 1 0 0.118687 0 0.962163 0 0 0.137018 0 1.026016 0 0 0.139125 0 1.025276 0 0 0.095865 0.135597 0 1.026414 0 +H H15 1 0.43641284 0.81485362 0.29975374 1 0 0.11921 0 0.960126 0 0 0.137377 0 1.024268 0 0 0.139476 0 1.023535 0 0 0.095889 0.135646 0 1.025025 0 +H H16 1 0.18500793 0.13672503 0.70032931 1 0 0.119022 0 0.962526 0 0 0.137288 0 1.026343 0 0 0.139404 0 1.025572 0 0 0.096026 0.135808 0 1.026822 0 +H H17 1 0.51524971 0.56350421 0.70023797 1 0 0.119208 0 0.960779 0 0 0.137325 0 1.024763 0 0 0.139447 0 1.023999 0 0 0.096089 0.135791 0 1.025268 0 +H H18 1 0.81676695 0.28136657 0.11129741 1 0 0.124847 0 0.969197 0 0 0.142196 0 1.034344 0 0 0.144604 0 1.032942 0 0 0.104808 0.14046 0 1.035328 0 +H H19 1 0.29442946 0.82978115 0.11132880 1 0 0.124315 0 0.969722 0 0 0.142113 0 1.034675 0 0 0.144519 0 1.033306 0 0 0.104622 0.140319 0 1.035574 0 +H H20 1 0.17002428 0.18311577 0.88876063 1 0 0.125111 0 0.969955 0 0 0.142492 0 1.035091 0 0 0.144937 0 1.033657 0 0 0.105012 0.140882 0 1.035881 0 +H H21 1 0.71864929 0.70569643 0.88864536 1 0 0.124507 0 0.969455 0 0 0.142047 0 1.034407 0 0 0.144461 0 1.033035 0 0 0.104743 0.140025 0 1.035945 0 +C C22 1 0.43597181 0.47534586 0.38826465 1 0 -0.039342 0 3.753603 0 0 -0.080595 0 4.017827 0 0 -0.078279 0 4.037398 0 0 -0.006238 -0.082004 0 4.004628 0 +C C23 1 0.95224680 0.91310686 0.38849357 1 0 -0.040755 0 3.754705 0 0 -0.081656 0 4.018727 0 0 -0.079453 0 4.03829 0 0 -0.006547 -0.082863 0 4.005267 0 +C C24 1 0.08705185 0.56370935 0.61159704 1 0 -0.039654 0 3.753439 0 0 -0.081319 0 4.017844 0 0 -0.078977 0 4.037372 0 0 -0.006437 -0.082803 0 4.004826 0 +C C25 1 0.52472092 0.04795070 0.61162388 1 0 -0.041498 0 3.752569 0 0 -0.082929 0 4.016756 0 0 -0.080644 0 4.036354 0 0 -0.007013 -0.084225 0 4.003475 0 +C C26 1 0.38148390 0.30010220 0.25356746 1 0 -0.006768 0 3.825543 0 0 -0.035697 0 4.097792 0 0 -0.035336 0 4.118033 0 0 -0.01317 -0.035861 0 4.083973 0 +C C27 1 0.87210066 0.95364690 0.25384061 1 0 -0.007624 0 3.829178 0 0 -0.036017 0 4.101281 0 0 -0.035656 0 4.121517 0 0 -0.013945 -0.036124 0 4.087298 0 +C C28 1 0.04660225 0.61817297 0.74630108 1 0 -0.007224 0 3.828529 0 0 -0.036182 0 4.100675 0 0 -0.0359 0 4.12089 0 0 -0.013343 -0.036421 0 4.087258 0 +C C29 1 0.70010013 0.12794865 0.74608220 1 0 -0.007537 0 3.826621 0 0 -0.036063 0 4.098696 0 0 -0.035688 0 4.118896 0 0 -0.013722 -0.036379 0 4.084967 0 +C C30 1 0.11522258 0.40959211 0.25071799 1 0 0.407894 0 3.68739 0 0 0.392953 0 3.949403 0 0 0.407782 0 3.962984 0 0 0.220946 0.383251 0 3.939929 0 +C C31 1 0.13539570 0.84114154 0.25082339 1 0 0.404117 0 3.693567 0 0 0.390177 0 3.954694 0 0 0.404988 0 3.968238 0 0 0.219279 0.38033 0 3.945317 0 +C C32 1 0.15892987 0.88458518 0.74931582 1 0 0.402618 0 3.693753 0 0 0.388922 0 3.954146 0 0 0.403615 0 3.967874 0 0 0.219446 0.379505 0 3.944215 0 +C C33 1 0.59041957 0.86472930 0.74919575 1 0 0.406892 0 3.690236 0 0 0.391304 0 3.953031 0 0 0.406148 0 3.966568 0 0 0.220276 0.381499 0 3.943489 0 +C C34 1 0.90498631 0.42594114 0.19719063 1 0 -0.393881 0 3.711346 0 0 -0.476083 0 3.949361 0 0 -0.479504 0 3.954643 0 0 -0.229605 -0.473503 0 3.945426 0 +C C35 1 0.29206145 0.77110752 0.19717277 1 0 -0.392616 0 3.709001 0 0 -0.475329 0 3.94651 0 0 -0.478787 0 3.951826 0 0 -0.22951 -0.472497 0 3.942759 0 +C C36 1 0.22872957 0.09493930 0.80290024 1 0 -0.3941 0 3.7115 0 0 -0.476748 0 3.948736 0 0 -0.480176 0 3.954051 0 0 -0.230201 -0.47416 0 3.944579 0 +C C37 1 0.57412648 0.70798505 0.80277033 1 0 -0.393013 0 3.710741 0 0 -0.474733 0 3.948906 0 0 -0.478213 0 3.954221 0 0 -0.22937 -0.472136 0 3.945312 0 +N N38 1 0.26620977 0.54555683 0.38695570 1 0 -0.389204 0 3.443323 0 0 -0.290342 0 3.666968 0 0 -0.309874 0 3.687887 0 0 -0.235307 -0.277169 0 3.652853 0 +N N39 1 0.12066057 0.84152388 0.38707471 1 0 -0.384765 0 3.442059 0 0 -0.286356 0 3.66565 0 0 -0.305793 0 3.686424 0 0 -0.233405 -0.273403 0 3.651317 0 +N N40 1 0.15857022 0.73363467 0.61302656 1 0 -0.384595 0 3.439798 0 0 -0.286296 0 3.663559 0 0 -0.305783 0 3.684508 0 0 -0.234179 -0.273148 0 3.648984 0 +N N41 1 0.45443318 0.87952364 0.61304651 1 0 -0.385774 0 3.438975 0 0 -0.286862 0 3.663203 0 0 -0.306368 0 3.684021 0 0 -0.233869 -0.273693 0 3.648686 0 +N N42 1 0.18127472 0.26005651 0.16811530 1 0 -0.517722 0 3.12773 0 0 -0.470317 0 3.399879 0 0 -0.484459 0 3.413486 0 0 -0.43092 -0.460632 0 3.390291 0 +N N43 1 0.98679192 0.90811030 0.16830167 1 0 -0.51648 0 3.132597 0 0 -0.469469 0 3.404213 0 0 -0.483625 0 3.417862 0 0 -0.429338 -0.459874 0 3.395372 0 +N N44 1 0.09204540 0.81843959 0.83186826 1 0 -0.515312 0 3.131249 0 0 -0.468246 0 3.402596 0 0 -0.482379 0 3.416402 0 0 -0.429686 -0.458907 0 3.393734 0 +N N45 1 0.74007792 0.01323385 0.83160007 1 0 -0.516826 0 3.128543 0 0 -0.469278 0 3.400693 0 0 -0.483411 0 3.414256 0 0 -0.429888 -0.459585 0 3.391384 0 diff --git a/qmof_database/relaxed_structures/qmof-c32b599.cif b/qmof_database/relaxed_structures/qmof-c32b599.cif new file mode 100644 index 0000000000000000000000000000000000000000..b178cb1c72150eb7fd0c785018a046436f767d2e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c32b599.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_PrH7C7(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.94592169 +_cell_length_b 8.73800553 +_cell_length_c 8.69739805 +_cell_angle_alpha 115.75477437 +_cell_angle_beta 100.49405160 +_cell_angle_gamma 96.78755101 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural PrH7C7(NO4)2 +_chemical_formula_sum 'Pr2 H14 C14 N4 O16' +_cell_volume 521.34395295 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Pr Pr0 1 0.16052692 0.91617408 0.17483925 1 0 2.256255 0 1.587558 0 0 2.072399 0 2.057808 0 0 2.174151 0 1.903672 0 0 1.443516 2.039776 0 2.090672 0 +Pr Pr1 1 0.83947416 0.08382820 0.82516428 1 0 2.256265 0 1.587584 0 0 2.072429 0 2.057799 0 0 2.174157 0 1.9037 0 0 1.443494 2.03979 0 2.090693 0 +H H2 1 0.17545362 0.56914443 0.45695539 1 0 0.10522 0 0.926964 0 0 0.108687 0 0.995297 0 0 0.112695 0 0.99198 0 0 0.126038 0.105754 0 0.997657 0 +H H3 1 0.82454563 0.43085523 0.54304439 1 0 0.105202 0 0.927006 0 0 0.108669 0 0.995333 0 0 0.112677 0 0.992016 0 0 0.126031 0.105732 0 0.997693 0 +H H4 1 0.52774985 0.41378031 0.74585741 1 0 0.098953 0 0.947017 0 0 0.104789 0 1.01234 0 0 0.108191 0 1.009246 0 0 0.124284 0.102283 0 1.014574 0 +H H5 1 0.47224752 0.58621675 0.25414206 1 0 0.09892 0 0.946984 0 0 0.104753 0 1.01231 0 0 0.108154 0 1.009218 0 0 0.124267 0.102254 0 1.014543 0 +H H6 1 0.48928280 0.64880130 0.03043917 1 0 0.092582 0 0.945233 0 0 0.097948 0 1.011696 0 0 0.100741 0 1.009986 0 0 0.128332 0.095922 0 1.012992 0 +H H7 1 0.51071585 0.35119575 0.96956053 1 0 0.092583 0 0.94525 0 0 0.097957 0 1.011696 0 0 0.100752 0 1.009993 0 0 0.128331 0.09593 0 1.012996 0 +H H8 1 0.84035156 0.87864113 0.33751211 1 0 0.440089 0 0.851313 0 0 0.412478 0 0.909605 0 0 0.423973 0 0.892866 0 0 0.301582 0.404455 0 0.921365 0 +H H9 1 0.15965183 0.12135983 0.66248782 1 0 0.440112 0 0.851315 0 0 0.412493 0 0.909595 0 0 0.423989 0 0.892855 0 0 0.301594 0.40447 0 0.921357 0 +H H10 1 0.97664722 0.78867171 0.38881197 1 0 0.440577 0 0.855997 0 0 0.41231 0 0.916075 0 0 0.422741 0 0.900975 0 0 0.30344 0.40493 0 0.926911 0 +H H11 1 0.02335172 0.21132665 0.61118835 1 0 0.440603 0 0.85597 0 0 0.412319 0 0.916076 0 0 0.42275 0 0.900976 0 0 0.303419 0.404939 0 0.926912 0 +H H12 1 0.32601337 0.31057954 0.37807569 1 0 0.389001 0 0.934168 0 0 0.345706 0 1.019309 0 0 0.356724 0 1.004108 0 0 0.285614 0.337887 0 1.030263 0 +H H13 1 0.67398489 0.68942142 0.62192333 1 0 0.389003 0 0.934162 0 0 0.345712 0 1.019299 0 0 0.35673 0 1.004098 0 0 0.285601 0.337891 0 1.030258 0 +H H14 1 0.22542334 0.26997965 0.18431436 1 0 0.43174 0 0.858781 0 0 0.403828 0 0.92056 0 0 0.414568 0 0.905005 0 0 0.302808 0.396106 0 0.931932 0 +H H15 1 0.77457592 0.73002001 0.81568427 1 0 0.431778 0 0.858726 0 0 0.403863 0 0.920513 0 0 0.414603 0 0.904959 0 0 0.302825 0.396144 0 0.931882 0 +C C16 1 0.10542163 0.83355655 0.74274329 1 0 0.646341 0 3.939386 0 0 0.593258 0 4.234511 0 0 0.627143 0 4.23057 0 0 0.222195 0.569887 0 4.241032 0 +C C17 1 0.89457760 0.16644311 0.25725764 1 0 0.646376 0 3.939349 0 0 0.593276 0 4.234503 0 0 0.62716 0 4.230565 0 0 0.222177 0.569907 0 4.24102 0 +C C18 1 0.22515889 0.71357262 0.74190422 1 0 0.069749 0 3.731587 0 0 0.078224 0 3.975196 0 0 0.075089 0 3.99518 0 0 0.131739 0.079923 0 3.963232 0 +C C19 1 0.77484131 0.28642574 0.25809747 1 0 0.069695 0 3.7315 0 0 0.078159 0 3.975138 0 0 0.075024 0 3.995119 0 0 0.131748 0.079858 0 3.963166 0 +C C20 1 0.24503140 0.58447119 0.58490735 1 0 0.096098 0 3.613858 0 0 0.058985 0 3.865328 0 0 0.062687 0 3.879969 0 0 0.072214 0.056728 0 3.855029 0 +C C21 1 0.75496783 0.41552848 0.41509358 1 0 0.096112 0 3.613881 0 0 0.059008 0 3.865345 0 0 0.06271 0 3.879984 0 0 0.072201 0.056755 0 3.855039 0 +C C22 1 0.43732406 0.49816403 0.74401643 1 0 0.103167 0 3.619894 0 0 0.071176 0 3.880468 0 0 0.075759 0 3.892478 0 0 0.070475 0.068338 0 3.871882 0 +C C23 1 0.56267489 0.50183433 0.25598273 1 0 0.103163 0 3.619949 0 0 0.071191 0 3.880511 0 0 0.075774 0 3.892524 0 0 0.070485 0.068344 0 3.871933 0 +C C24 1 0.41712903 0.62774510 0.90132417 1 0 0.115963 0 3.646451 0 0 0.0901 0 3.905873 0 0 0.092224 0 3.922638 0 0 0.076912 0.088435 0 3.896023 0 +C C25 1 0.58286862 0.37225326 0.09867591 1 0 0.11598 0 3.646468 0 0 0.090108 0 3.905889 0 0 0.092224 0 3.92266 0 0 0.076932 0.088439 0 3.896048 0 +C C26 1 0.44283084 0.02555655 0.56690087 1 0 0.560555 0 3.92956 0 0 0.51898 0 4.223923 0 0 0.548053 0 4.220257 0 0 0.21927 0.499053 0 4.229267 0 +C C27 1 0.55716815 0.97444180 0.43309484 1 0 0.560495 0 3.929674 0 0 0.51888 0 4.224061 0 0 0.54795 0 4.220397 0 0 0.219256 0.498948 0 4.229404 0 +C C28 1 0.07222552 0.49509501 0.07135718 1 0 0.576728 0 3.889692 0 0 0.5331 0 4.185772 0 0 0.563502 0 4.180624 0 0 0.222029 0.512284 0 4.191924 0 +C C29 1 0.92777909 0.50491115 0.92864060 1 0 0.576774 0 3.889478 0 0 0.533127 0 4.185579 0 0 0.563527 0 4.18043 0 0 0.222041 0.512301 0 4.191735 0 +N N30 1 0.30783677 0.73219647 0.90025542 1 0 -0.322785 0 3.183558 0 0 -0.280901 0 3.438974 0 0 -0.293539 0 3.456431 0 0 -0.320192 -0.275805 0 3.428271 0 +N N31 1 0.69216217 0.26780189 0.09974489 1 0 -0.322723 0 3.183396 0 0 -0.280834 0 3.438822 0 0 -0.29347 0 3.456284 0 0 -0.320175 -0.275733 0 3.428115 0 +N N32 1 0.34864379 0.47465403 0.58627327 1 0 -0.241719 0 3.14666 0 0 -0.184403 0 3.396847 0 0 -0.194005 0 3.41053 0 0 -0.2789 -0.177666 0 3.387064 0 +N N33 1 0.65135546 0.52534563 0.41372650 1 0 -0.241714 0 3.146699 0 0 -0.184412 0 3.396887 0 0 -0.194014 0 3.410571 0 0 -0.278907 -0.177674 0 3.387107 0 +O O34 1 0.10424148 0.95405599 0.89476965 1 0 -0.766809 0 2.103806 0 0 -0.700118 0 2.350074 0 0 -0.736889 0 2.339836 0 0 -0.413159 -0.682344 0 2.356463 0 +O O35 1 0.89576061 0.04594497 0.10523120 1 0 -0.766788 0 2.103758 0 0 -0.700096 0 2.35004 0 0 -0.736866 0 2.339802 0 0 -0.413155 -0.682324 0 2.356427 0 +O O36 1 0.00830975 0.81105338 0.60035425 1 0 -0.6388 0 2.04207 0 0 -0.587842 0 2.277884 0 0 -0.615305 0 2.269939 0 0 -0.296844 -0.570907 0 2.283431 0 +O O37 1 0.99169177 0.18894498 0.39964536 1 0 -0.638844 0 2.042055 0 0 -0.587861 0 2.277869 0 0 -0.615329 0 2.269932 0 0 -0.296845 -0.570929 0 2.283413 0 +O O38 1 0.28456601 0.02482478 0.50532460 1 0 -0.671452 0 2.083156 0 0 -0.61275 0 2.319408 0 0 -0.642724 0 2.308873 0 0 -0.353762 -0.596075 0 2.325104 0 +O O39 1 0.71544217 0.97517491 0.49467907 1 0 -0.67142 0 2.083062 0 0 -0.612698 0 2.319309 0 0 -0.642671 0 2.30878 0 0 -0.353724 -0.596012 0 2.324996 0 +O O40 1 0.51422279 0.06419819 0.72468935 1 0 -0.6416 0 2.029356 0 0 -0.59711 0 2.272906 0 0 -0.625171 0 2.262708 0 0 -0.359249 -0.581822 0 2.278474 0 +O O41 1 0.48578398 0.93580670 0.27531747 1 0 -0.641576 0 2.029569 0 0 -0.597076 0 2.273141 0 0 -0.625137 0 2.262944 0 0 -0.359277 -0.581795 0 2.278712 0 +O O42 1 0.19103591 0.63075035 0.17248786 1 0 -0.661913 0 2.045545 0 0 -0.615633 0 2.294211 0 0 -0.645393 0 2.284801 0 0 -0.365337 -0.598894 0 2.298862 0 +O O43 1 0.80896666 0.36924668 0.82750563 1 0 -0.662013 0 2.045358 0 0 -0.615723 0 2.294004 0 0 -0.64548 0 2.284598 0 0 -0.365391 -0.598974 0 2.298654 0 +O O44 1 0.05885913 0.35083860 0.07587408 1 0 -0.671877 0 2.092571 0 0 -0.61357 0 2.328782 0 0 -0.644025 0 2.31933 0 0 -0.353063 -0.59597 0 2.33368 0 +O O45 1 0.94113913 0.64916236 0.92412494 1 0 -0.671846 0 2.092592 0 0 -0.613524 0 2.328807 0 0 -0.643987 0 2.319369 0 0 -0.353042 -0.595923 0 2.333707 0 +O O46 1 0.92389113 0.80705897 0.28771304 1 0 -0.903583 0 1.843405 0 0 -0.85756 0 2.028098 0 0 -0.882635 0 1.99365 0 0 -0.643126 -0.844042 0 2.049283 0 +O O47 1 0.07611096 0.19294200 0.71228780 1 0 -0.90361 0 1.843374 0 0 -0.85758 0 2.028031 0 0 -0.882655 0 1.99359 0 0 -0.643107 -0.844057 0 2.049216 0 +O O48 1 0.29686030 0.22073610 0.24924152 1 0 -0.902485 0 1.903352 0 0 -0.852086 0 2.106617 0 0 -0.878545 0 2.073376 0 0 -0.6468 -0.838236 0 2.12741 0 +O O49 1 0.70313798 0.77926485 0.75075635 1 0 -0.902525 0 1.903302 0 0 -0.852134 0 2.106574 0 0 -0.878586 0 2.073329 0 0 -0.646793 -0.838283 0 2.127372 0 diff --git a/qmof_database/relaxed_structures/qmof-c58a47b.cif b/qmof_database/relaxed_structures/qmof-c58a47b.cif new file mode 100644 index 0000000000000000000000000000000000000000..8ee99a427e028bba17d7548eb69eb91abd2e4819 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c58a47b.cif @@ -0,0 +1,243 @@ +# generated using pymatgen +data_Zn2H10C13(N3O2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.41252782 +_cell_length_b 19.17651008 +_cell_length_c 19.17782394 +_cell_angle_alpha 117.89475758 +_cell_angle_beta 98.40748870 +_cell_angle_gamma 98.41120956 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H10C13(N3O2)2 +_chemical_formula_sum 'Zn12 H60 C78 N36 O24' +_cell_volume 2622.14984752 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.30946996 0.40636310 0.45489901 1 1.28011 0 0.700684 0.709689 0 2.464626 0 +Zn Zn1 1 0.95006055 0.29920281 0.48438179 1 1.250287 0 0.724579 0.739215 0 2.42032 0 +Zn Zn2 1 0.90333665 0.04845596 0.59367449 1 1.282537 0 0.700083 0.709682 0 2.462721 0 +Zn Zn3 1 0.65113875 0.18517000 0.70081937 1 1.248775 0 0.724243 0.737514 0 2.422044 0 +Zn Zn4 1 0.85474948 0.54523918 0.95151996 1 1.283828 0 0.700598 0.71056 0 2.464506 0 +Zn Zn5 1 0.46584993 0.51557769 0.81486103 1 1.24623 0 0.724397 0.738558 0 2.42156 0 +Zn Zn6 1 0.69052760 0.59363760 0.54510288 1 1.280074 0 0.700682 0.70972 0 2.464644 0 +Zn Zn7 1 0.04993519 0.70079667 0.51561785 1 1.250159 0 0.724606 0.739243 0 2.42025 0 +Zn Zn8 1 0.09666540 0.95154413 0.40632636 1 1.282579 0 0.700071 0.709657 0 2.462816 0 +Zn Zn9 1 0.34886271 0.81483131 0.29918097 1 1.24871 0 0.724204 0.737454 0 2.421996 0 +Zn Zn10 1 0.14525138 0.45476091 0.04847977 1 1.283881 0 0.700612 0.710614 0 2.464457 0 +Zn Zn11 1 0.53415003 0.48442300 0.18513840 1 1.246285 0 0.724377 0.738493 0 2.42164 0 +H H12 1 0.37650568 0.19512800 0.23394529 1 0.054137 0 0.098 0.099141 0 1.019541 0 +H H13 1 0.66175734 0.17557062 0.24015876 1 0.058893 0 0.099985 0.101226 0 1.015395 0 +H H14 1 0.75685514 0.09597942 0.30316690 1 0.06709 0 0.101169 0.110109 0 1.018995 0 +H H15 1 0.55843077 0.03254280 0.35449644 1 0.086552 0 0.09737 0.103352 0 1.02326 0 +H H16 1 0.03852844 0.09288654 0.27249033 1 0.080299 0 0.101859 0.128266 0 1.012349 0 +H H17 1 0.11251666 0.16725758 0.24658731 1 0.052652 0 0.105369 0.129415 0 0.967486 0 +H H18 1 0.48915922 0.52061960 0.65212098 1 0.182905 0 0.144307 0.124289 0 0.985916 0 +H H19 1 0.10125366 0.38214377 0.68476313 1 0.119391 0 0.138154 0.102941 0 0.980655 0 +H H20 1 0.93707049 0.48396424 0.54614413 1 0.163496 0 0.135524 0.10522 0 1.008526 0 +H H21 1 0.53830539 0.27466521 0.42192359 1 0.170128 0 0.136421 0.110786 0 1.024217 0 +H H22 1 0.18146313 0.03887511 0.80491236 1 0.062557 0 0.098538 0.099726 0 1.019945 0 +H H23 1 0.48627214 0.06463508 0.82443511 1 0.076602 0 0.099539 0.099408 0 1.016966 0 +H H24 1 0.66101072 0.20721776 0.90400688 1 0.072452 0 0.101243 0.110369 0 1.019466 0 +H H25 1 0.52607875 0.32200046 0.96741861 1 0.128194 0 0.09731 0.103565 0 1.023002 0 +H H26 1 0.94575098 0.17964184 0.90712869 1 0.067886 0 0.101825 0.128192 0 1.013093 0 +H H27 1 0.94548784 0.07936922 0.83283762 1 0.01462 0 0.105391 0.129685 0 0.967237 0 +H H28 1 0.96857011 0.13143627 0.47932838 1 0.168103 0 0.143981 0.124132 0 0.984599 0 +H H29 1 0.71904081 0.30246718 0.61779515 1 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2.15698 0 +O O200 1 0.01677373 0.78612868 0.61471644 1 -1.161775 0 -0.325802 -0.53488 0 2.356575 0 +O O201 1 0.74187551 0.73070688 0.58030199 1 -1.207327 0 -0.325258 -0.581035 0 2.262957 0 +O O202 1 0.68452292 0.61291886 0.98840537 1 -1.179008 0 -0.336359 -0.569485 0 2.311383 0 +O O203 1 0.94373365 0.68579626 0.05515207 1 -1.180152 0 -0.32074 -0.54291 0 2.158512 0 +O O204 1 0.23039038 0.82859019 0.21386419 1 -1.16057 0 -0.324755 -0.532333 0 2.356913 0 +O O205 1 0.01101951 0.84975663 0.26934000 1 -1.207765 0 -0.324507 -0.579832 0 2.264988 0 +O O206 1 0.07205377 0.37546015 0.38697330 1 -1.169029 0 -0.336745 -0.568941 0 2.31324 0 +O O207 1 0.25843583 0.36943681 0.31412431 1 -1.16578 0 -0.320722 -0.542004 0 2.155367 0 +O O208 1 0.40216411 0.38528645 0.17141868 1 -1.13507 0 -0.323951 -0.533092 0 2.358436 0 +O O209 1 0.16159990 0.41958723 0.15028996 1 -1.208348 0 -0.325433 -0.580986 0 2.264359 0 diff --git a/qmof_database/relaxed_structures/qmof-c7b5538.cif b/qmof_database/relaxed_structures/qmof-c7b5538.cif new file mode 100644 index 0000000000000000000000000000000000000000..37c9b96c573bc225b0eb4acab43eba92c534eb5e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c7b5538.cif @@ -0,0 +1,159 @@ +# generated using pymatgen +data_HgH10C11(IN2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.37423188 +_cell_length_b 16.10910834 +_cell_length_c 19.83630012 +_cell_angle_alpha 89.99949969 +_cell_angle_beta 90.00093775 +_cell_angle_gamma 98.67380412 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural HgH10C11(IN2)2 +_chemical_formula_sum 'Hg4 H40 C44 I8 N16' +_cell_volume 1697.66853548 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Hg Hg0 1 0.97421170 0.21891724 0.70648844 1 0 0.539195 0 2.174612 0 0 0.405718 0 2.665678 0 0 0.448042 0 2.643706 0 0 0.385906 0.377528 0 2.680015 0 +Hg Hg1 1 0.02576857 0.28108341 0.20647707 1 0 0.539328 0 2.174602 0 0 0.405851 0 2.665694 0 0 0.448174 0 2.643723 0 0 0.385958 0.377662 0 2.680044 0 +Hg Hg2 1 0.02579495 0.78109362 0.29351571 1 0 0.53927 0 2.17467 0 0 0.405781 0 2.665812 0 0 0.448102 0 2.643837 0 0 0.385927 0.377596 0 2.680145 0 +Hg Hg3 1 0.97421839 0.71891172 0.79351750 1 0 0.539281 0 2.174566 0 0 0.405811 0 2.665648 0 0 0.448136 0 2.643675 0 0 0.38594 0.377619 0 2.679994 0 +H H4 1 0.16835110 0.47119625 0.53438816 1 0 0.280384 0 0.941805 0 0 0.253197 0 1.018857 0 0 0.263062 0 1.011279 0 0 0.29857 0.246307 0 1.02407 0 +H H5 1 0.83164691 0.02880082 0.03439220 1 0 0.280311 0 0.941773 0 0 0.253155 0 1.018775 0 0 0.263016 0 1.0112 0 0 0.298563 0.246266 0 1.023988 0 +H H6 1 0.83164970 0.52880519 0.46560893 1 0 0.280377 0 0.941779 0 0 0.253237 0 1.018733 0 0 0.2631 0 1.011154 0 0 0.298592 0.246345 0 1.023946 0 +H H7 1 0.16836773 0.97120255 0.96561094 1 0 0.280227 0 0.941859 0 0 0.253122 0 1.018811 0 0 0.262988 0 1.011235 0 0 0.298551 0.24623 0 1.024022 0 +H H8 1 0.50400687 0.17560505 0.59474042 1 0 0.072825 0 0.967129 0 0 0.076777 0 1.038877 0 0 0.079779 0 1.03582 0 0 0.096496 0.07455 0 1.041134 0 +H H9 1 0.49597653 0.32438835 0.09473281 1 0 0.072777 0 0.967186 0 0 0.076802 0 1.038878 0 0 0.079796 0 1.035823 0 0 0.096524 0.074585 0 1.041135 0 +H H10 1 0.49601868 0.82440212 0.40526878 1 0 0.072768 0 0.9671 0 0 0.076679 0 1.038871 0 0 0.07968 0 1.03581 0 0 0.096506 0.074456 0 1.04113 0 +H H11 1 0.50400431 0.67560550 0.90526529 1 0 0.072821 0 0.967207 0 0 0.076789 0 1.038936 0 0 0.079789 0 1.035874 0 0 0.096537 0.074569 0 1.041194 0 +H H12 1 0.17983544 0.23766408 0.53263113 1 0 0.115381 0 0.95364 0 0 0.125669 0 1.011667 0 0 0.129293 0 1.01024 0 0 0.104833 0.123108 0 1.012817 0 +H H13 1 0.82015369 0.26232984 0.03262892 1 0 0.115313 0 0.953704 0 0 0.125615 0 1.011726 0 0 0.129232 0 1.010317 0 0 0.104786 0.123071 0 1.012848 0 +H H14 1 0.82019837 0.76233622 0.46737403 1 0 0.115311 0 0.953761 0 0 0.125671 0 1.01168 0 0 0.129283 0 1.010285 0 0 0.104839 0.123104 0 1.012828 0 +H H15 1 0.17982954 0.73766966 0.96736768 1 0 0.11537 0 0.953724 0 0 0.125697 0 1.011694 0 0 0.129313 0 1.010287 0 0 0.104825 0.123124 0 1.012852 0 +H H16 1 0.56251722 0.48265377 0.59399687 1 0 0.11686 0 0.960978 0 0 0.128154 0 1.017895 0 0 0.131192 0 1.01799 0 0 0.105902 0.125936 0 1.01811 0 +H H17 1 0.43748211 0.01734220 0.09399927 1 0 0.116905 0 0.96086 0 0 0.128171 0 1.017808 0 0 0.13122 0 1.017888 0 0 0.105907 0.125925 0 1.018067 0 +H H18 1 0.43746255 0.51734635 0.40599922 1 0 0.116772 0 0.960895 0 0 0.128037 0 1.017893 0 0 0.131056 0 1.018012 0 0 0.105858 0.125842 0 1.018081 0 +H H19 1 0.56254877 0.98265997 0.90600337 1 0 0.116929 0 0.960816 0 0 0.128149 0 1.017829 0 0 0.131233 0 1.017867 0 0 0.105881 0.125933 0 1.018042 0 +H H20 1 0.85243600 0.40797297 0.66106270 1 0 0.067322 0 0.962714 0 0 0.073623 0 1.034358 0 0 0.076789 0 1.030353 0 0 0.099915 0.07136 0 1.037145 0 +H H21 1 0.14756268 0.09202497 0.16106279 1 0 0.067306 0 0.962747 0 0 0.073637 0 1.034361 0 0 0.076807 0 1.030343 0 0 0.099924 0.071378 0 1.037148 0 +H H22 1 0.14755307 0.59204034 0.33893944 1 0 0.067415 0 0.962674 0 0 0.073663 0 1.034377 0 0 0.076822 0 1.030371 0 0 0.099958 0.071406 0 1.037141 0 +H H23 1 0.85245676 0.90797215 0.83894035 1 0 0.067329 0 0.962638 0 0 0.073643 0 1.034288 0 0 0.076802 0 1.030285 0 0 0.099929 0.071388 0 1.037061 0 +H H24 1 0.03651664 0.31097446 0.45621762 1 0 0.056344 0 0.92695 0 0 0.072254 0 0.986821 0 0 0.073525 0 0.983874 0 0 0.131591 0.071245 0 0.988963 0 +H H25 1 0.96346635 0.18902296 0.95621856 1 0 0.056422 0 0.926919 0 0 0.072346 0 0.986776 0 0 0.073621 0 0.98382 0 0 0.131631 0.07134 0 0.988916 0 +H H26 1 0.96348336 0.68902071 0.54377948 1 0 0.056417 0 0.926916 0 0 0.072263 0 0.986852 0 0 0.073537 0 0.983897 0 0 0.131662 0.071255 0 0.988992 0 +H H27 1 0.03653712 0.81097598 0.04378055 1 0 0.056413 0 0.926873 0 0 0.072334 0 0.986737 0 0 0.073608 0 0.983784 0 0 0.131658 0.071328 0 0.988871 0 +H H28 1 0.49098790 0.43470416 0.23621696 1 0 0.073643 0 0.970148 0 0 0.077903 0 1.04276 0 0 0.080882 0 1.039807 0 0 0.093867 0.075703 0 1.044984 0 +H H29 1 0.50898876 0.06529248 0.73622487 1 0 0.073627 0 0.970016 0 0 0.077833 0 1.042676 0 0 0.080809 0 1.039724 0 0 0.093846 0.075635 0 1.044903 0 +H H30 1 0.50897057 0.56529839 0.76378971 1 0 0.073559 0 0.969903 0 0 0.07782 0 1.042546 0 0 0.080803 0 1.039583 0 0 0.093823 0.075614 0 1.044767 0 +H H31 1 0.49102242 0.93470711 0.26377576 1 0 0.073646 0 0.969977 0 0 0.07785 0 1.042647 0 0 0.080825 0 1.039696 0 0 0.093873 0.075645 0 1.044879 0 +H H32 1 0.81095641 0.49182406 0.32107703 1 0 0.109496 0 0.978433 0 0 0.116899 0 1.046193 0 0 0.121012 0 1.043782 0 0 0.094371 0.113978 0 1.048041 0 +H H33 1 0.18903022 0.00817069 0.82108647 1 0 0.109562 0 0.978383 0 0 0.116908 0 1.046249 0 0 0.121017 0 1.043837 0 0 0.094355 0.113988 0 1.048102 0 +H H34 1 0.18902097 0.50817041 0.67892410 1 0 0.109479 0 0.978497 0 0 0.116887 0 1.046251 0 0 0.120997 0 1.043841 0 0 0.094351 0.113965 0 1.048105 0 +H H35 1 0.81098496 0.99182955 0.17891365 1 0 0.109527 0 0.978366 0 0 0.116874 0 1.046238 0 0 0.120982 0 1.043827 0 0 0.094327 0.113947 0 1.048088 0 +H H36 1 0.57787482 0.26846097 0.44044383 1 0 0.109563 0 0.963077 0 0 0.121573 0 1.019912 0 0 0.124394 0 1.020034 0 0 0.102728 0.119615 0 1.01993 0 +H H37 1 0.42207265 0.23153833 0.94044765 1 0 0.109549 0 0.963035 0 0 0.121524 0 1.019908 0 0 0.124344 0 1.02003 0 0 0.1027 0.119562 0 1.019927 0 +H H38 1 0.42213158 0.73153171 0.55954973 1 0 0.109511 0 0.963263 0 0 0.121504 0 1.020113 0 0 0.124326 0 1.020235 0 0 0.102757 0.119539 0 1.020129 0 +H H39 1 0.57790659 0.76846053 0.05955347 1 0 0.109542 0 0.963029 0 0 0.121527 0 1.019886 0 0 0.124348 0 1.020007 0 0 0.102697 0.119563 0 1.019905 0 +H H40 1 0.26913846 0.21975996 0.34893483 1 0 0.06997 0 0.962025 0 0 0.07566 0 1.03145 0 0 0.079062 0 1.027503 0 0 0.097878 0.073187 0 1.034304 0 +H H41 1 0.73079573 0.28024316 0.84894117 1 0 0.069904 0 0.962026 0 0 0.07564 0 1.031407 0 0 0.079044 0 1.027455 0 0 0.097837 0.073169 0 1.034254 0 +H H42 1 0.73084398 0.78023326 0.65106176 1 0 0.07002 0 0.962105 0 0 0.075703 0 1.031524 0 0 0.079106 0 1.027576 0 0 0.097901 0.073231 0 1.034374 0 +H H43 1 0.26918457 0.71976260 0.15106198 1 0 0.069911 0 0.962064 0 0 0.075643 0 1.031446 0 0 0.079044 0 1.027499 0 0 0.097849 0.073173 0 1.034292 0 +C C44 1 0.51121176 0.24375283 0.59316984 1 0 0.125959 0 3.758259 0 0 0.099856 0 4.008055 0 0 0.107998 0 4.026417 0 0 0.034228 0.094694 0 3.995448 0 +C C45 1 0.48877182 0.25624121 0.09316319 1 0 0.125862 0 3.758368 0 0 0.099716 0 4.008213 0 0 0.107867 0 4.026584 0 0 0.034157 0.094553 0 3.995611 0 +C C46 1 0.48879916 0.75625053 0.40683633 1 0 0.126051 0 3.758327 0 0 0.100024 0 4.008102 0 0 0.108173 0 4.02646 0 0 0.034266 0.094862 0 3.995491 0 +C C47 1 0.51121994 0.74375205 0.90683441 1 0 0.125913 0 3.758281 0 0 0.099815 0 4.008082 0 0 0.107966 0 4.026441 0 0 0.034186 0.094655 0 3.995469 0 +C C48 1 0.33185597 0.27921656 0.55702901 1 0 -0.237117 0 3.74626 0 0 -0.251672 0 3.997109 0 0 -0.262892 0 4.018354 0 0 -0.100919 -0.244473 0 3.982902 0 +C C49 1 0.66813696 0.22077843 0.05702794 1 0 -0.236953 0 3.746415 0 0 -0.251511 0 3.997278 0 0 -0.262736 0 4.018518 0 0 -0.100846 -0.244312 0 3.983068 0 +C C50 1 0.66816186 0.72078996 0.44297262 1 0 -0.237056 0 3.746482 0 0 -0.251656 0 3.997306 0 0 -0.262882 0 4.018551 0 0 -0.100948 -0.244442 0 3.983097 0 +C C51 1 0.33186731 0.77921800 0.94297420 1 0 -0.237137 0 3.74638 0 0 -0.2517 0 3.997204 0 0 -0.26293 0 4.018449 0 0 -0.100932 -0.244476 0 3.983 0 +C C52 1 0.34774051 0.36704009 0.55588638 1 0 0.282095 0 3.800261 0 0 0.269425 0 4.051803 0 0 0.282703 0 4.0717 0 0 0.1099 0.260732 0 4.038131 0 +C C53 1 0.65225901 0.13295305 0.05588738 1 0 0.281834 0 3.800599 0 0 0.269182 0 4.052127 0 0 0.28246 0 4.072029 0 0 0.109869 0.260496 0 4.038446 0 +C C54 1 0.65227998 0.63296392 0.44411223 1 0 0.281957 0 3.79999 0 0 0.269273 0 4.051592 0 0 0.282553 0 4.071483 0 0 0.109909 0.260581 0 4.037919 0 +C C55 1 0.34774818 0.86704591 0.94411324 1 0 0.281891 0 3.800426 0 0 0.269208 0 4.051999 0 0 0.282486 0 4.071915 0 0 0.109878 0.26052 0 4.03832 0 +C C56 1 0.54181355 0.41444806 0.59293034 1 0 -0.212107 0 3.698843 0 0 -0.231058 0 3.955105 0 0 -0.240365 0 3.974027 0 0 -0.097895 -0.225153 0 3.942559 0 +C C57 1 0.45817879 0.08554914 0.09293032 1 0 -0.21208 0 3.698885 0 0 -0.231038 0 3.955194 0 0 -0.240356 0 3.974115 0 0 -0.097881 -0.225107 0 3.942664 0 +C C58 1 0.45819017 0.58555590 0.40706877 1 0 -0.211935 0 3.698529 0 0 -0.230867 0 3.954785 0 0 -0.240158 0 3.973715 0 0 -0.097844 -0.224983 0 3.942231 0 +C C59 1 0.54183825 0.91445110 0.90706929 1 0 -0.212069 0 3.698832 0 0 -0.230981 0 3.955151 0 0 -0.240327 0 3.974056 0 0 -0.097822 -0.225077 0 3.942611 0 +C C60 1 0.70581841 0.37316906 0.62949915 1 0 0.144303 0 3.749575 0 0 0.111301 0 4.009921 0 0 0.120873 0 4.026135 0 0 0.036305 0.105149 0 3.998794 0 +C C61 1 0.29418403 0.12682914 0.12949863 1 0 0.144239 0 3.749624 0 0 0.111256 0 4.00995 0 0 0.120833 0 4.026167 0 0 0.036267 0.10511 0 3.998821 0 +C C62 1 0.29418904 0.62683491 0.37050298 1 0 0.144118 0 3.749694 0 0 0.111172 0 4.01004 0 0 0.120753 0 4.02624 0 0 0.036219 0.105025 0 3.998919 0 +C C63 1 0.70582636 0.87316857 0.87050602 1 0 0.14417 0 3.749772 0 0 0.111169 0 4.010099 0 0 0.120746 0 4.026324 0 0 0.03622 0.105021 0 3.998982 0 +C C64 1 0.02605710 0.37613846 0.47054765 1 0 0.338063 0 3.749703 0 0 0.274478 0 4.027745 0 0 0.296852 0 4.035272 0 0 0.191942 0.259661 0 4.022056 0 +C C65 1 0.97393524 0.12385700 0.97055365 1 0 0.337849 0 3.750077 0 0 0.274264 0 4.028111 0 0 0.296639 0 4.035637 0 0 0.191823 0.259448 0 4.022421 0 +C C66 1 0.97394024 0.62386360 0.52944591 1 0 0.338299 0 3.748949 0 0 0.274792 0 4.026994 0 0 0.297174 0 4.034505 0 0 0.191995 0.259973 0 4.021311 0 +C C67 1 0.02608526 0.87614263 0.02944496 1 0 0.337954 0 3.749889 0 0 0.274395 0 4.02792 0 0 0.296773 0 4.03545 0 0 0.19185 0.25958 0 4.022228 0 +C C68 1 0.51657485 0.39956562 0.28215817 1 0 0.127601 0 3.745276 0 0 0.100639 0 3.993188 0 0 0.108366 0 4.011799 0 0 0.033221 0.095717 0 3.98046 0 +C C69 1 0.48340660 0.10043129 0.78216571 1 0 0.127622 0 3.745265 0 0 0.100712 0 3.993205 0 0 0.108442 0 4.011806 0 0 0.03317 0.095788 0 3.980481 0 +C C70 1 0.48341238 0.60043452 0.71784246 1 0 0.127738 0 3.745341 0 0 0.100805 0 3.993264 0 0 0.10853 0 4.011872 0 0 0.033208 0.095889 0 3.980532 0 +C C71 1 0.51661044 0.89956895 0.21783289 1 0 0.127577 0 3.745541 0 0 0.100657 0 3.993431 0 0 0.108388 0 4.012037 0 0 0.033184 0.095731 0 3.980708 0 +C C72 1 0.69458982 0.43132712 0.32979837 1 0 -0.209854 0 3.721714 0 0 -0.225236 0 3.967779 0 0 -0.234775 0 3.987405 0 0 -0.097617 -0.219114 0 3.954658 0 +C C73 1 0.30538880 0.06866940 0.82980436 1 0 -0.209932 0 3.721589 0 0 -0.225263 0 3.967446 0 0 -0.234811 0 3.987096 0 0 -0.097537 -0.219144 0 3.954338 0 +C C74 1 0.30539981 0.56866550 0.67020275 1 0 -0.209897 0 3.721765 0 0 -0.225302 0 3.967785 0 0 -0.23484 0 3.987413 0 0 -0.097604 -0.219177 0 3.954648 0 +C C75 1 0.69462532 0.93132832 0.17019424 1 0 -0.209943 0 3.72162 0 0 -0.225221 0 3.967553 0 0 -0.23477 0 3.987203 0 0 -0.097553 -0.219098 0 3.954438 0 +C C76 1 0.71968620 0.38528523 0.38888875 1 0 0.268011 0 3.84252 0 0 0.264473 0 4.091663 0 0 0.2762 0 4.111654 0 0 0.099994 0.256775 0 4.077987 0 +C C77 1 0.28029343 0.11470957 0.88889379 1 0 0.267991 0 3.842256 0 0 0.26462 0 4.091148 0 0 0.276344 0 4.111136 0 0 0.100049 0.25692 0 4.077479 0 +C C78 1 0.28029278 0.61470422 0.61111087 1 0 0.268172 0 3.842318 0 0 0.264725 0 4.091376 0 0 0.276455 0 4.111363 0 0 0.10016 0.257028 0 4.077702 0 +C C79 1 0.71971961 0.88529003 0.11110431 1 0 0.268264 0 3.842386 0 0 0.264707 0 4.091512 0 0 0.276434 0 4.111501 0 0 0.100105 0.257008 0 4.077837 0 +C C80 1 0.56641429 0.30692827 0.39571859 1 0 -0.229898 0 3.737517 0 0 -0.246154 0 3.986827 0 0 -0.256604 0 4.00856 0 0 -0.10307 -0.239458 0 3.972262 0 +C C81 1 0.43356254 0.19307212 0.89572476 1 0 -0.22984 0 3.737429 0 0 -0.246119 0 3.986736 0 0 -0.256567 0 4.008467 0 0 -0.103054 -0.239422 0 3.972172 0 +C C82 1 0.43356815 0.69306496 0.60427396 1 0 -0.229928 0 3.737167 0 0 -0.24618 0 3.986458 0 0 -0.256632 0 4.008193 0 0 -0.103214 -0.239481 0 3.971887 0 +C C83 1 0.56644838 0.80692685 0.10427687 1 0 -0.230011 0 3.737163 0 0 -0.246232 0 3.986539 0 0 -0.256683 0 4.008269 0 0 -0.103158 -0.239536 0 3.971973 0 +C C84 1 0.39330431 0.27994101 0.34526888 1 0 0.127915 0 3.770551 0 0 0.098329 0 4.024851 0 0 0.107018 0 4.042095 0 0 0.031081 0.092771 0 4.013061 0 +C C85 1 0.60666189 0.22005912 0.84527611 1 0 0.127892 0 3.770506 0 0 0.098289 0 4.024824 0 0 0.106974 0 4.042065 0 0 0.031054 0.092732 0 4.01302 0 +C C86 1 0.60668185 0.72005662 0.65472569 1 0 0.127896 0 3.770372 0 0 0.09834 0 4.024678 0 0 0.107026 0 4.041917 0 0 0.031053 0.092778 0 4.012881 0 +C C87 1 0.39332720 0.77994542 0.15472451 1 0 0.128058 0 3.770267 0 0 0.098449 0 4.024578 0 0 0.107136 0 4.041819 0 0 0.031192 0.092891 0 4.012769 0 +I I88 1 0.95365936 0.07284489 0.63830382 1 0 -0.367062 0 1.032428 0 0 -0.3262 0 1.316394 0 0 -0.34271 0 1.298178 0 0 -0.205992 -0.315004 0 1.328924 0 +I I89 1 0.04634386 0.42715387 0.13829201 1 0 -0.367145 0 1.032423 0 0 -0.326295 0 1.316411 0 0 -0.342804 0 1.298193 0 0 -0.20604 -0.315092 0 1.328938 0 +I I90 1 0.04636167 0.92716038 0.36170134 1 0 -0.367092 0 1.032496 0 0 -0.326236 0 1.316481 0 0 -0.342743 0 1.298265 0 0 -0.20601 -0.315051 0 1.329013 0 +I I91 1 0.95364603 0.57284377 0.86170610 1 0 -0.367107 0 1.032482 0 0 -0.326255 0 1.316475 0 0 -0.342764 0 1.298258 0 0 -0.206028 -0.315069 0 1.329002 0 +I I92 1 0.20323805 0.35672678 0.77129825 1 0 -0.341231 0 1.124729 0 0 -0.299229 0 1.446076 0 0 -0.317321 0 1.429106 0 0 -0.174232 -0.287029 0 1.457745 0 +I I93 1 0.79672653 0.14327581 0.27129124 1 0 -0.341267 0 1.124687 0 0 -0.299238 0 1.446034 0 0 -0.317333 0 1.429065 0 0 -0.174206 -0.287004 0 1.457705 0 +I I94 1 0.79676647 0.64328345 0.22870691 1 0 -0.341242 0 1.124721 0 0 -0.299231 0 1.446072 0 0 -0.317324 0 1.429101 0 0 -0.174222 -0.287044 0 1.457739 0 +I I95 1 0.20326788 0.85671933 0.72870435 1 0 -0.341259 0 1.124645 0 0 -0.299256 0 1.446016 0 0 -0.317344 0 1.429043 0 0 -0.174228 -0.287051 0 1.457689 0 +N N96 1 0.69504732 0.28938494 0.62901194 1 0 -0.309587 0 3.238471 0 0 -0.24022 0 3.50547 0 0 -0.260817 0 3.526969 0 0 -0.325529 -0.22634 0 3.490518 0 +N N97 1 0.30492634 0.21061568 0.12900784 1 0 -0.309515 0 3.238169 0 0 -0.240213 0 3.505266 0 0 -0.260817 0 3.526763 0 0 -0.325551 -0.226336 0 3.490327 0 +N N98 1 0.30495667 0.71062403 0.37099070 1 0 -0.309545 0 3.238381 0 0 -0.240208 0 3.505343 0 0 -0.260804 0 3.526837 0 0 -0.325541 -0.226333 0 3.490394 0 +N N99 1 0.69506408 0.78938322 0.87099026 1 0 -0.309449 0 3.238289 0 0 -0.240121 0 3.505319 0 0 -0.260725 0 3.526818 0 0 -0.325509 -0.226243 0 3.490373 0 +N N100 1 0.17976374 0.40896806 0.52089900 1 0 -0.377869 0 3.407413 0 0 -0.312916 0 3.65221 0 0 -0.33642 0 3.662775 0 0 -0.387086 -0.296694 0 3.644176 0 +N N101 1 0.82021779 0.09102718 0.02090456 1 0 -0.3775 0 3.407215 0 0 -0.312597 0 3.652052 0 0 -0.336097 0 3.662635 0 0 -0.386985 -0.296391 0 3.644049 0 +N N102 1 0.82023280 0.59102772 0.47909759 1 0 -0.377876 0 3.407336 0 0 -0.312968 0 3.652163 0 0 -0.336471 0 3.662738 0 0 -0.387123 -0.296764 0 3.644167 0 +N N103 1 0.17978914 0.90897115 0.97909657 1 0 -0.377577 0 3.407591 0 0 -0.3127 0 3.652382 0 0 -0.336182 0 3.662904 0 0 -0.387047 -0.296491 0 3.644368 0 +N N104 1 0.88296439 0.42148869 0.43913070 1 0 -0.437588 0 3.113046 0 0 -0.384132 0 3.379988 0 0 -0.405228 0 3.392666 0 0 -0.332898 -0.369692 0 3.370862 0 +N N105 1 0.11700750 0.07850255 0.93913832 1 0 -0.437599 0 3.113466 0 0 -0.384212 0 3.380356 0 0 -0.405311 0 3.393038 0 0 -0.332901 -0.36977 0 3.371236 0 +N N106 1 0.11704468 0.57849710 0.56086639 1 0 -0.437946 0 3.112659 0 0 -0.384555 0 3.379604 0 0 -0.40566 0 3.392282 0 0 -0.333047 -0.370109 0 3.370463 0 +N N107 1 0.88298239 0.92149509 0.06086180 1 0 -0.437679 0 3.113428 0 0 -0.384257 0 3.380404 0 0 -0.405361 0 3.393091 0 0 -0.332871 -0.369818 0 3.37128 0 +N N108 1 0.36529456 0.32584342 0.29009910 1 0 -0.302632 0 3.258158 0 0 -0.229129 0 3.520884 0 0 -0.249916 0 3.543045 0 0 -0.323517 -0.215096 0 3.505392 0 +N N109 1 0.63465647 0.17415521 0.79010779 1 0 -0.302427 0 3.258208 0 0 -0.228983 0 3.520973 0 0 -0.249771 0 3.543141 0 0 -0.323382 -0.214942 0 3.50547 0 +N N110 1 0.63465912 0.67415660 0.70989598 1 0 -0.302594 0 3.258538 0 0 -0.229149 0 3.521279 0 0 -0.249945 0 3.543461 0 0 -0.323415 -0.215111 0 3.505778 0 +N N111 1 0.36533368 0.82585184 0.20989233 1 0 -0.30263 0 3.258462 0 0 -0.229174 0 3.52125 0 0 -0.249956 0 3.543399 0 0 -0.323563 -0.215132 0 3.505743 0 diff --git a/qmof_database/relaxed_structures/qmof-c95d8f1.cif b/qmof_database/relaxed_structures/qmof-c95d8f1.cif new file mode 100644 index 0000000000000000000000000000000000000000..c3b7058bd15b5587c4798c2d1d0fe3412d78685e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c95d8f1.cif @@ -0,0 +1,325 @@ +# generated using pymatgen +data_EuP3H33C18(NO5)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.34245779 +_cell_length_b 12.34239930 +_cell_length_c 18.77890999 +_cell_angle_alpha 90.00088633 +_cell_angle_beta 90.00083209 +_cell_angle_gamma 89.99942236 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural EuP3H33C18(NO5)3 +_chemical_formula_sum 'Eu4 P12 H132 C72 N12 O60' +_cell_volume 2860.69543932 +_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 +Eu Eu0 1 0.92959822 0.96321067 0.19625555 1 2.216456 0 1.580142 2.314028 0 2.076836 0 +Eu Eu1 1 0.07040029 0.03678999 0.69625499 1 2.216565 0 1.580148 2.314014 0 2.076616 0 +Eu Eu2 1 0.03679923 0.92960957 0.44625444 1 2.216238 0 1.580141 2.314131 0 2.076537 0 +Eu Eu3 1 0.96320075 0.07038968 0.94625530 1 2.21629 0 1.580092 2.314147 0 2.076655 0 +P P4 1 0.92599889 0.81228983 0.02062103 1 3.411697 0 0.368271 1.369865 0 5.387493 0 +P P5 1 0.07399979 0.18770832 0.52062364 1 3.411638 0 0.368251 1.369806 0 5.38766 0 +P P6 1 0.18771782 0.92601182 0.27063260 1 3.411705 0 0.368381 1.369788 0 5.387467 0 +P P7 1 0.81228477 0.07398978 0.77062619 1 3.411721 0 0.368232 1.369612 0 5.387642 0 +P P8 1 0.73195913 0.07476215 0.06807279 1 3.426347 0 0.36768 1.381345 0 5.364673 0 +P P9 1 0.26803899 0.92523873 0.56807463 1 3.426403 0 0.36765 1.381252 0 5.364938 0 +P P10 1 0.92523450 0.73197750 0.31805961 1 3.425944 0 0.367654 1.381012 0 5.365163 0 +P P11 1 0.07476751 0.26801954 0.81805186 1 3.426086 0 0.367811 1.381294 0 5.365161 0 +P P12 1 0.79752986 0.03023271 0.37021288 1 3.414454 0 0.378192 1.376624 0 5.342124 0 +P P13 1 0.20246845 0.96976718 0.87020443 1 3.414671 0 0.37819 1.376583 0 5.342277 0 +P P14 1 0.96978861 0.79751834 0.62020496 1 3.413838 0 0.37793 1.376168 0 5.342371 0 +P P15 1 0.03021228 0.20248377 0.12020464 1 3.413847 0 0.377939 1.37616 0 5.342373 0 +H H16 1 0.80975736 0.67488890 0.05935366 1 0.653916 0 0.292696 0.375693 0 0.982438 0 +H H17 1 0.19024299 0.32511178 0.55935398 1 0.653905 0 0.292684 0.375649 0 0.982504 0 +H H18 1 0.32514203 0.80977648 0.30933938 1 0.653386 0 0.292719 0.375565 0 0.98265 0 +H H19 1 0.67485817 0.19022279 0.80934030 1 0.653349 0 0.29272 0.375571 0 0.982639 0 +H H20 1 0.60807225 0.18423087 0.12896287 1 0.655902 0 0.294272 0.375875 0 0.982271 0 +H H21 1 0.39192883 0.81576740 0.62896372 1 0.655919 0 0.294286 0.375936 0 0.982198 0 +H H22 1 0.81578839 0.60810010 0.37895124 1 0.656172 0 0.294313 0.375876 0 0.982261 0 +H H23 1 0.18421173 0.39189918 0.87895165 1 0.65618 0 0.294325 0.375907 0 0.982221 0 +H H24 1 0.69518479 0.15431352 0.42917118 1 0.661105 0 0.29567 0.375908 0 0.976742 0 +H H25 1 0.30481563 0.84568614 0.92917150 1 0.661194 0 0.295675 0.375921 0 0.976719 0 +H H26 1 0.84571238 0.69518299 0.67916893 1 0.661064 0 0.29558 0.375663 0 0.977101 0 +H H27 1 0.15428738 0.30481727 0.17916923 1 0.661056 0 0.295585 0.375648 0 0.977124 0 +H H28 1 0.02935563 0.61106655 0.06299732 1 0.520273 0 0.313341 0.256829 0 0.954249 0 +H H29 1 0.97064562 0.38893341 0.56299882 1 0.520269 0 0.313371 0.256826 0 0.954253 0 +H H30 1 0.38893314 0.02936230 0.31299461 1 0.520117 0 0.313363 0.256729 0 0.954246 0 +H H31 1 0.61106715 0.97063705 0.81299487 1 0.520146 0 0.31337 0.256743 0 0.954259 0 +H H32 1 0.54028274 0.96971703 0.12644669 1 0.530325 0 0.310969 0.257119 0 0.966607 0 +H H33 1 0.45971829 0.03028361 0.62644659 1 0.530345 0 0.310963 0.2571 0 0.966644 0 +H H34 1 0.03028552 0.54029955 0.37644487 1 0.530561 0 0.310953 0.256953 0 0.966639 0 +H H35 1 0.96971455 0.45970049 0.87644548 1 0.530557 0 0.310951 0.25695 0 0.966662 0 +H H36 1 0.61543605 0.94234902 0.45594899 1 0.540147 0 0.311767 0.256514 0 0.973293 0 +H H37 1 0.38456415 0.05764964 0.95594952 1 0.540153 0 0.311757 0.256508 0 0.973296 0 +H H38 1 0.05766258 0.61542402 0.70594906 1 0.540042 0 0.311747 0.256543 0 0.973317 0 +H H39 1 0.94233858 0.38457606 0.20595078 1 0.540142 0 0.31174 0.256566 0 0.973357 0 +H H40 1 0.23585043 0.65042285 0.98568518 1 0.1321 0 0.127999 0.111176 0 0.966097 0 +H H41 1 0.76414881 0.34957733 0.48568484 1 0.132084 0 0.128027 0.11119 0 0.966121 0 +H H42 1 0.34955173 0.23586844 0.23569386 1 0.131698 0 0.128033 0.111081 0 0.966248 0 +H H43 1 0.65044766 0.76413071 0.73569452 1 0.131696 0 0.12806 0.111127 0 0.966225 0 +H H44 1 0.22864189 0.45833860 0.08388475 1 0.09598 0 0.099668 0.108677 0 1.003751 0 +H H45 1 0.77135819 0.54166185 0.58388537 1 0.095974 0 0.099672 0.108665 0 1.003769 0 +H H46 1 0.54165235 0.22863908 0.33388042 1 0.096076 0 0.099666 0.108764 0 1.003753 0 +H H47 1 0.45834758 0.77136158 0.83387985 1 0.096054 0 0.099657 0.108744 0 1.003751 0 +H H48 1 0.33231023 0.55538711 0.06969802 1 0.024123 0 0.098963 0.099936 0 0.984593 0 +H H49 1 0.66768954 0.44461300 0.56969772 1 0.024126 0 0.098964 0.099926 0 0.984571 0 +H H50 1 0.44460536 0.33231859 0.31970448 1 0.023924 0 0.099004 0.099961 0 0.984618 0 +H H51 1 0.55539345 0.66768173 0.81970431 1 0.023927 0 0.098967 0.099918 0 0.984567 0 +H H52 1 0.14621228 0.55774456 0.17291080 1 0.042408 0 0.093634 0.087814 0 1.037681 0 +H H53 1 0.85378896 0.44225636 0.67291173 1 0.042621 0 0.093633 0.087789 0 1.037677 0 +H H54 1 0.44226593 0.14621095 0.42291025 1 0.042177 0 0.093623 0.087767 0 1.037688 0 +H H55 1 0.55773597 0.85378937 0.92291041 1 0.042327 0 0.093621 0.087784 0 1.037672 0 +H H56 1 0.26764159 0.63436122 0.17996543 1 0.041366 0 0.09949 0.102831 0 0.998 0 +H H57 1 0.73236061 0.36563986 0.67996442 1 0.041429 0 0.099482 0.102792 0 0.998065 0 +H H58 1 0.36564613 0.26763838 0.42997375 1 0.041303 0 0.099527 0.10289 0 0.997912 0 +H H59 1 0.63435512 0.73236292 0.92997393 1 0.041329 0 0.099519 0.102851 0 0.99798 0 +H H60 1 0.08001113 0.74016454 0.14674429 1 0.103944 0 0.122921 0.118703 0 1.001119 0 +H 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-1.446794 0 -0.381426 -0.688368 0 2.251715 0 +O O244 1 0.21467439 0.44987384 0.93553099 1 -1.1777 0 -0.316523 -0.520153 0 2.208765 0 +O O245 1 0.78532455 0.55012435 0.43552969 1 -1.1777 0 -0.316545 -0.520169 0 2.208706 0 +O O246 1 0.55010291 0.21470402 0.18553365 1 -1.177478 0 -0.316449 -0.520117 0 2.208964 0 +O O247 1 0.44989537 0.78529477 0.68553315 1 -1.177517 0 -0.316403 -0.520059 0 2.209017 0 +O O248 1 0.04103131 0.50983562 0.94600977 1 -1.193144 0 -0.315278 -0.542058 0 2.184888 0 +O O249 1 0.95896867 0.49016443 0.44601112 1 -1.193132 0 -0.315294 -0.542043 0 2.184816 0 +O O250 1 0.49016770 0.04105344 0.19601872 1 -1.192578 0 -0.31524 -0.541963 0 2.184903 0 +O O251 1 0.50983081 0.95894478 0.69601895 1 -1.192779 0 -0.315248 -0.541925 0 2.18496 0 +O O252 1 0.79081135 0.04731096 0.13707534 1 -1.48186 0 -0.480999 -0.928928 0 2.326659 0 +O O253 1 0.20919153 0.95268831 0.63707317 1 -1.481899 0 -0.480936 -0.928883 0 2.326884 0 +O O254 1 0.95268817 0.79083950 0.38705499 1 -1.481748 0 -0.480963 -0.928786 0 2.326805 0 +O O255 1 0.04731132 0.20915754 0.88705650 1 -1.481597 0 -0.481073 -0.929039 0 2.326609 0 +O O256 1 0.80285341 0.10142685 0.00431131 1 -1.466598 0 -0.47743 -0.889846 0 2.248007 0 +O O257 1 0.19714654 0.89857172 0.50431007 1 -1.466618 0 -0.47744 -0.889825 0 2.248014 0 +O O258 1 0.89856533 0.80286343 0.25429256 1 -1.466173 0 -0.477406 -0.889714 0 2.248023 0 +O O259 1 0.10143284 0.19714021 0.75429500 1 -1.466361 0 -0.477439 -0.889792 0 2.248485 0 +O O260 1 0.65149990 0.17069946 0.07834345 1 -1.450215 0 -0.37988 -0.683931 0 2.256375 0 +O O261 1 0.34850006 0.82930005 0.57834296 1 -1.450209 0 -0.379914 -0.684008 0 2.256328 0 +O O262 1 0.82928898 0.65152779 0.32833197 1 -1.450296 0 -0.379906 -0.683826 0 2.256709 0 +O O263 1 0.17071164 0.34847112 0.82833235 1 -1.45036 0 -0.379918 -0.683855 0 2.256652 0 +O O264 1 0.41228195 0.97379103 0.02286927 1 -1.151258 0 -0.315761 -0.538878 0 2.206863 0 +O O265 1 0.58771679 0.02620960 0.52286928 1 -1.151221 0 -0.315751 -0.538851 0 2.206859 0 +O O266 1 0.02619264 0.41230622 0.27286737 1 -1.1514 0 -0.31572 -0.538718 0 2.207234 0 +O O267 1 0.97380595 0.58769138 0.77286666 1 -1.151353 0 -0.315664 -0.538641 0 2.207205 0 +O O268 1 0.35878393 0.80328563 0.99371470 1 -1.18463 0 -0.325023 -0.556457 0 2.188066 0 +O O269 1 0.64121630 0.19671393 0.49371642 1 -1.184519 0 -0.325 -0.556411 0 2.188083 0 +O O270 1 0.19668942 0.35878463 0.24371233 1 -1.185575 0 -0.324867 -0.556298 0 2.188401 0 +O O271 1 0.80331014 0.64121553 0.74371160 1 -1.185613 0 -0.324904 -0.556303 0 2.188406 0 +O O272 1 0.85420576 0.03360937 0.29842945 1 -1.474567 0 -0.463739 -0.897931 0 2.257099 0 +O O273 1 0.14579501 0.96639208 0.79843321 1 -1.474761 0 -0.463666 -0.897884 0 2.257621 0 +O O274 1 0.96640084 0.85416776 0.54840926 1 -1.474263 0 -0.463727 -0.897918 0 2.257086 0 +O O275 1 0.03359927 0.14583266 0.04840786 1 -1.474268 0 -0.463761 -0.897907 0 2.257086 0 +O O276 1 0.87069840 0.01517525 0.43459655 1 -1.467886 0 -0.464905 -0.884534 0 2.264306 0 +O O277 1 0.12929971 0.98482535 0.93459927 1 -1.467822 0 -0.46497 -0.884523 0 2.263771 0 +O O278 1 0.98483781 0.87069928 0.68457389 1 -1.46743 0 -0.464802 -0.884328 0 2.264424 0 +O O279 1 0.01516206 0.12929786 0.18457374 1 -1.467391 0 -0.464842 -0.884349 0 2.264316 0 +O O280 1 0.72527963 0.13440092 0.37836263 1 -1.444982 0 -0.381924 -0.660454 0 2.226212 0 +O O281 1 0.27471967 0.86559997 0.87836234 1 -1.445089 0 -0.381953 -0.660493 0 2.226227 0 +O O282 1 0.86562342 0.72526882 0.62835899 1 -1.444828 0 -0.381822 -0.660186 0 2.22643 0 +O O283 1 0.13437683 0.27472943 0.12835933 1 -1.44484 0 -0.38178 -0.66011 0 2.226574 0 +O O284 1 0.39710005 0.77008909 0.35615321 1 -1.182521 0 -0.322486 -0.535665 0 2.209228 0 +O O285 1 0.60290038 0.22990885 0.85615544 1 -1.182416 0 -0.322508 -0.535715 0 2.209249 0 +O O286 1 0.22992162 0.39707383 0.60616556 1 -1.182872 0 -0.322281 -0.535486 0 2.209469 0 +O O287 1 0.77007895 0.60292714 0.10616572 1 -1.182874 0 -0.322313 -0.535552 0 2.20943 0 +O O288 1 0.45746254 0.94250358 0.37170693 1 -1.166489 0 -0.315521 -0.542347 0 2.171247 0 +O O289 1 0.54253662 0.05749554 0.87170630 1 -1.166533 0 -0.315527 -0.542328 0 2.171314 0 +O O290 1 0.05751013 0.45744483 0.62170908 1 -1.166892 0 -0.315628 -0.542291 0 2.17084 0 +O O291 1 0.94248998 0.54255408 0.12170974 1 -1.166889 0 -0.315586 -0.542296 0 2.170907 0 diff --git a/qmof_database/relaxed_structures/qmof-c9f70f1.cif b/qmof_database/relaxed_structures/qmof-c9f70f1.cif new file mode 100644 index 0000000000000000000000000000000000000000..1049f9837e0c140e881489662b241a117052b09d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c9f70f1.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_NaH6C3N7O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.44704575 +_cell_length_b 8.44605146 +_cell_length_c 12.37442771 +_cell_angle_alpha 105.46169792 +_cell_angle_beta 106.64767621 +_cell_angle_gamma 100.94427622 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH6C3N7O2 +_chemical_formula_sum 'Na4 H24 C12 N28 O8' +_cell_volume 780.60960177 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Na Na0 1 0.25400563 0.00399995 0.74994757 1 0 0.893889 0 0.395038 0 0 0.839603 0 0.566979 0 0 0.850477 0 0.543656 0 0 0.656597 0.831724 0 0.58355 0 +Na Na1 1 0.74599402 0.99599973 0.25005190 1 0 0.89389 0 0.395032 0 0 0.839595 0 0.56698 0 0 0.85047 0 0.543657 0 0 0.656597 0.831718 0 0.583551 0 +Na Na2 1 0.49999934 0.99999851 0.00000003 1 0 0.892614 0 0.396273 0 0 0.838279 0 0.567767 0 0 0.849168 0 0.544462 0 0 0.655142 0.830393 0 0.584327 0 +Na Na3 1 0.99999962 0.99999911 0.50000083 1 0 0.89294 0 0.396588 0 0 0.838563 0 0.568422 0 0 0.849421 0 0.545116 0 0 0.655749 0.830699 0 0.584986 0 +H H4 1 0.43205770 0.31099503 0.96072213 1 0 0.390669 0 0.923193 0 0 0.349401 0 1.006103 0 0 0.359912 0 0.990666 0 0 0.285704 0.341983 0 1.016967 0 +H H5 1 0.35023345 0.97131831 0.53925327 1 0 0.390463 0 0.923348 0 0 0.349307 0 1.006134 0 0 0.359817 0 0.990687 0 0 0.28586 0.341892 0 1.017013 0 +H H6 1 0.56794158 0.68900337 0.03927624 1 0 0.390679 0 0.923181 0 0 0.34941 0 1.006092 0 0 0.359922 0 0.990654 0 0 0.285703 0.341999 0 1.016946 0 +H H7 1 0.64976743 0.02868138 0.46074646 1 0 0.390512 0 0.92328 0 0 0.349356 0 1.006064 0 0 0.359866 0 0.990617 0 0 0.285869 0.34194 0 1.016946 0 +H H8 1 0.57627373 0.28733266 0.90513523 1 0 0.407554 0 0.902004 0 0 0.36966 0 0.978415 0 0 0.380763 0 0.9619 0 0 0.287303 0.361862 0 0.989992 0 +H H9 1 0.38214927 0.17113291 0.59484034 1 0 0.408413 0 0.900783 0 0 0.371012 0 0.97646 0 0 0.382112 0 0.959938 0 0 0.288075 0.363213 0 0.988041 0 +H H10 1 0.42372716 0.71266703 0.09486369 1 0 0.407582 0 0.90197 0 0 0.369688 0 0.978386 0 0 0.380791 0 0.961872 0 0 0.287333 0.361889 0 0.989969 0 +H H11 1 0.61785037 0.82886677 0.40515914 1 0 0.408413 0 0.900782 0 0 0.371007 0 0.976465 0 0 0.382109 0 0.959943 0 0 0.288085 0.363209 0 0.988048 0 +H H12 1 0.10396978 0.85266605 0.91484726 1 0 0.394045 0 0.92421 0 0 0.355177 0 1.00179 0 0 0.366058 0 0.985845 0 0 0.277201 0.34754 0 1.012968 0 +H H13 1 0.93778968 0.68900875 0.58502429 1 0 0.39342 0 0.925044 0 0 0.354638 0 1.002506 0 0 0.365512 0 0.986571 0 0 0.276815 0.34701 0 1.013666 0 +H H14 1 0.89603147 0.14733492 0.08515277 1 0 0.394036 0 0.924216 0 0 0.355174 0 1.001789 0 0 0.366055 0 0.985845 0 0 0.277207 0.347535 0 1.01297 0 +H H15 1 0.06220798 0.31098835 0.41497756 1 0 0.393374 0 0.925106 0 0 0.354573 0 1.002597 0 0 0.365448 0 0.986662 0 0 0.276748 0.346942 0 1.013763 0 +H H16 1 0.17718274 0.05465660 0.95877364 1 0 0.376944 0 0.95012 0 0 0.33617 0 1.0307 0 0 0.346803 0 1.015433 0 0 0.278498 0.328699 0 1.041392 0 +H H17 1 0.09586918 0.71824206 0.54108306 1 0 0.375892 0 0.951655 0 0 0.335058 0 1.032278 0 0 0.345691 0 1.017019 0 0 0.278262 0.32759 0 1.042967 0 +H H18 1 0.82281604 0.94534436 0.04122590 1 0 0.37696 0 0.950094 0 0 0.336187 0 1.030673 0 0 0.34682 0 1.015407 0 0 0.278511 0.328719 0 1.041361 0 +H H19 1 0.90412761 0.28175631 0.45891885 1 0 0.375906 0 0.951626 0 0 0.335055 0 1.032269 0 0 0.345689 0 1.017008 0 0 0.278274 0.327588 0 1.042956 0 +H H20 1 0.79833264 0.85626087 0.68410397 1 0 0.117645 0 0.919374 0 0 0.132294 0 0.974074 0 0 0.134686 0 0.971217 0 0 0.156722 0.130461 0 0.976295 0 +H H21 1 0.17213120 0.61415942 0.81594776 1 0 0.117571 0 0.920098 0 0 0.132655 0 0.973957 0 0 0.135163 0 0.970976 0 0 0.15668 0.130768 0 0.976234 0 +H H22 1 0.20166825 0.14373881 0.31589494 1 0 0.117653 0 0.919377 0 0 0.132306 0 0.97407 0 0 0.134697 0 0.971214 0 0 0.156728 0.130471 0 0.976293 0 +H H23 1 0.82786932 0.38583898 0.18405166 1 0 0.117576 0 0.920049 0 0 0.132694 0 0.973876 0 0 0.135206 0 0.970891 0 0 0.156723 0.130805 0 0.976153 0 +H H24 1 0.37725636 0.54295352 0.72150764 1 0 0.112978 0 0.953087 0 0 0.116056 0 1.027552 0 0 0.119714 0 1.022781 0 0 0.145377 0.113364 0 1.030938 0 +H H25 1 0.82132695 0.15559073 0.77833552 1 0 0.112835 0 0.952973 0 0 0.11637 0 1.027031 0 0 0.120067 0 1.022229 0 0 0.145609 0.113646 0 1.030486 0 +H H26 1 0.62274403 0.45704873 0.27849245 1 0 0.11298 0 0.953001 0 0 0.116056 0 1.027473 0 0 0.119714 0 1.022701 0 0 0.145363 0.113359 0 1.030863 0 +H H27 1 0.17867429 0.84441023 0.22166532 1 0 0.112829 0 0.952963 0 0 0.116347 0 1.027045 0 0 0.120044 0 1.022244 0 0 0.145585 0.113614 0 1.030515 0 +C C28 1 0.68761406 0.81934320 0.70919491 1 0 0.168262 0 3.632744 0 0 0.104185 0 3.913576 0 0 0.116173 0 3.924645 0 0 0.162268 0.096343 0 3.906043 0 +C C29 1 0.11010959 0.47832828 0.79081188 1 0 0.168158 0 3.632443 0 0 0.104088 0 3.912953 0 0 0.115961 0 3.924028 0 0 0.16287 0.096292 0 3.90545 0 +C C30 1 0.31238595 0.18065776 0.29080488 1 0 0.16829 0 3.632671 0 0 0.104205 0 3.913511 0 0 0.116194 0 3.92458 0 0 0.162289 0.096364 0 3.905979 0 +C C31 1 0.88989363 0.52167526 0.20918820 1 0 0.16808 0 3.632464 0 0 0.103971 0 3.913002 0 0 0.11584 0 3.924078 0 0 0.162782 0.096183 0 3.905491 0 +C C32 1 0.46963582 0.65778321 0.72853871 1 0 0.19092 0 3.622907 0 0 0.124521 0 3.907248 0 0 0.13785 0 3.917889 0 0 0.166099 0.115928 0 3.899877 0 +C C33 1 0.92912432 0.24095791 0.77132662 1 0 0.191762 0 3.619698 0 0 0.12504 0 3.903636 0 0 0.138365 0 3.914209 0 0 0.166426 0.116445 0 3.896297 0 +C C34 1 0.53036222 0.34221518 0.27146021 1 0 0.190821 0 3.623001 0 0 0.12443 0 3.907344 0 0 0.137756 0 3.917988 0 0 0.166071 0.115846 0 3.899961 0 +C C35 1 0.07087817 0.75904306 0.22867365 1 0 0.191765 0 3.619641 0 0 0.125052 0 3.903587 0 0 0.138386 0 3.914137 0 0 0.166434 0.116467 0 3.896252 0 +C C36 1 0.63874738 0.50720536 0.62240496 1 0 0.399259 0 3.837142 0 0 0.342115 0 4.143226 0 0 0.358173 0 4.156951 0 0 0.319863 0.331447 0 4.133864 0 +C C37 1 0.88472691 0.51626046 0.87751738 1 0 0.398131 0 3.835095 0 0 0.340701 0 4.141744 0 0 0.356741 0 4.155496 0 0 0.31952 0.330042 0 4.132363 0 +C C38 1 0.36125190 0.49279303 0.37759421 1 0 0.399232 0 3.837151 0 0 0.342098 0 4.143216 0 0 0.358156 0 4.156943 0 0 0.319853 0.331429 0 4.13386 0 +C C39 1 0.11527645 0.48373924 0.12248121 1 0 0.397991 0 3.835211 0 0 0.340555 0 4.141874 0 0 0.356593 0 4.155628 0 0 0.319467 0.329898 0 4.132497 0 +N N40 1 0.47875538 0.81954924 0.77950211 1 0 -0.339384 0 3.004936 0 0 -0.304662 0 3.306921 0 0 -0.31526 0 3.318906 0 0 -0.290779 -0.297584 0 3.298861 0 +N N41 1 0.03998621 0.19912641 0.72040962 1 0 -0.340583 0 3.003757 0 0 -0.305892 0 3.305825 0 0 -0.316487 0 3.31777 0 0 -0.29151 -0.29882 0 3.297814 0 +N N42 1 0.52124624 0.18045301 0.22049823 1 0 -0.339336 0 3.005044 0 0 -0.304603 0 3.306999 0 0 -0.315203 0 3.318988 0 0 -0.290755 -0.297526 0 3.298935 0 +N N43 1 0.96001380 0.80087455 0.27959097 1 0 -0.340607 0 3.00374 0 0 -0.305923 0 3.305807 0 0 -0.316516 0 3.317752 0 0 -0.291507 -0.298849 0 3.297789 0 +N N44 1 0.61802055 0.92225099 0.76702915 1 0 -0.238533 0 2.969103 0 0 -0.213047 0 3.259541 0 0 -0.221053 0 3.271753 0 0 -0.227114 -0.207597 0 3.251256 0 +N N45 1 0.15520229 0.35091961 0.73298288 1 0 -0.238274 0 2.969199 0 0 -0.212797 0 3.259348 0 0 -0.220796 0 3.271596 0 0 -0.227368 -0.20735 0 3.251054 0 +N N46 1 0.38197997 0.07774741 0.23296946 1 0 -0.238562 0 2.969032 0 0 -0.213073 0 3.259472 0 0 -0.22108 0 3.271683 0 0 -0.227126 -0.207625 0 3.251192 0 +N N47 1 0.84479859 0.64908007 0.26701684 1 0 -0.238246 0 2.969166 0 0 -0.212762 0 3.259325 0 0 -0.220761 0 3.271576 0 0 -0.227371 -0.207319 0 3.251029 0 +N N48 1 0.59920925 0.65077587 0.68264983 1 0 -0.154375 0 3.565888 0 0 -0.06478 0 3.792453 0 0 -0.082609 0 3.814402 0 0 -0.210321 -0.053063 0 3.7775 0 +N N49 1 0.96801712 0.41642221 0.81726071 1 0 -0.154227 0 3.562014 0 0 -0.064885 0 3.789095 0 0 -0.082712 0 3.811097 0 0 -0.210973 -0.053155 0 3.774111 0 +N N50 1 0.40079077 0.34922509 0.31734915 1 0 -0.154345 0 3.565936 0 0 -0.064752 0 3.792494 0 0 -0.082581 0 3.814442 0 0 -0.210327 -0.053038 0 3.77754 0 +N N51 1 0.03198165 0.58357875 0.18274044 1 0 -0.154098 0 3.561837 0 0 -0.064747 0 3.788898 0 0 -0.082573 0 3.810905 0 0 -0.210895 -0.053024 0 3.773917 0 +N N52 1 0.77236564 0.52233743 0.58433224 1 0 -0.345177 0 3.016211 0 0 -0.306966 0 3.290666 0 0 -0.320542 0 3.303093 0 0 -0.211123 -0.297837 0 3.282244 0 +N N53 1 0.93796440 0.68795121 0.91560868 1 0 -0.343222 0 3.014422 0 0 -0.3049 0 3.288845 0 0 -0.318474 0 3.301309 0 0 -0.210235 -0.295775 0 3.280408 0 +N N54 1 0.22763240 0.47766096 0.41566668 1 0 -0.345187 0 3.016288 0 0 -0.306956 0 3.290746 0 0 -0.320532 0 3.303176 0 0 -0.211129 -0.297826 0 3.282328 0 +N N55 1 0.06203598 0.31205103 0.08439222 1 0 -0.34318 0 3.014346 0 0 -0.30487 0 3.288777 0 0 -0.318443 0 3.301242 0 0 -0.210233 -0.295742 0 3.280338 0 +N N56 1 0.76831361 0.35964077 0.53223620 1 0 -0.08283 0 3.076626 0 0 -0.049306 0 3.347096 0 0 -0.0525 0 3.362025 0 0 -0.080328 -0.046856 0 3.336889 0 +N N57 1 0.82743241 0.73604342 0.96773705 1 0 -0.084095 0 3.076764 0 0 -0.050731 0 3.347563 0 0 -0.053894 0 3.362491 0 0 -0.0808 -0.048297 0 3.337356 0 +N N58 1 0.23168567 0.64035763 0.46776297 1 0 -0.08281 0 3.076666 0 0 -0.049328 0 3.347189 0 0 -0.052523 0 3.36212 0 0 -0.080317 -0.046875 0 3.336978 0 +N N59 1 0.17256847 0.26395627 0.03226187 1 0 -0.084065 0 3.076643 0 0 -0.050692 0 3.347434 0 0 -0.053855 0 3.362359 0 0 -0.080771 -0.048254 0 3.337222 0 +N N60 1 0.63857543 0.25317042 0.53908242 1 0 -0.101298 0 3.029328 0 0 -0.074752 0 3.307845 0 0 -0.077722 0 3.322289 0 0 -0.085926 -0.072405 0 3.297947 0 +N N61 1 0.71410248 0.59945533 0.96088351 1 0 -0.103493 0 3.030413 0 0 -0.076999 0 3.309021 0 0 -0.079976 0 3.323472 0 0 -0.086981 -0.074652 0 3.299109 0 +N N62 1 0.36142298 0.74682926 0.46091762 1 0 -0.101281 0 3.029329 0 0 -0.074719 0 3.30785 0 0 -0.07769 0 3.322295 0 0 -0.085932 -0.07237 0 3.297953 0 +N N63 1 0.28589754 0.40054563 0.03911627 1 0 -0.103523 0 3.030325 0 0 -0.077036 0 3.308929 0 0 -0.080011 0 3.323376 0 0 -0.087001 -0.074684 0 3.299019 0 +N N64 1 0.55268158 0.34331876 0.59629921 1 0 -0.346123 0 2.982595 0 0 -0.312633 0 3.263138 0 0 -0.325607 0 3.275146 0 0 -0.2129 -0.303907 0 3.254977 0 +N N65 1 0.74696173 0.45629677 0.90363051 1 0 -0.343861 0 2.98176 0 0 -0.309861 0 3.261845 0 0 -0.322817 0 3.273876 0 0 -0.211727 -0.301144 0 3.253674 0 +N N66 1 0.44731807 0.65668093 0.40370027 1 0 -0.346115 0 2.982553 0 0 -0.312622 0 3.263084 0 0 -0.325595 0 3.275092 0 0 -0.212872 -0.303897 0 3.254928 0 +N N67 1 0.25303865 0.54370548 0.09636958 1 0 -0.343807 0 2.981803 0 0 -0.309798 0 3.261876 0 0 -0.322757 0 3.273909 0 0 -0.211712 -0.301088 0 3.253719 0 +O O68 1 0.47828869 0.22331308 0.92007509 1 0 -0.907347 0 1.831776 0 0 -0.855225 0 2.023077 0 0 -0.87132 0 1.988362 0 0 -0.699882 -0.843831 0 2.047318 0 +O O69 1 0.30320291 0.05821076 0.57989666 1 0 -0.90817 0 1.832081 0 0 -0.856607 0 2.022942 0 0 -0.872684 0 1.988248 0 0 -0.700846 -0.845232 0 2.047158 0 +O O70 1 0.52170848 0.77668659 0.07992471 1 0 -0.907397 0 1.83175 0 0 -0.855256 0 2.022992 0 0 -0.871353 0 1.988275 0 0 -0.699907 -0.843859 0 2.04723 0 +O O71 1 0.69679673 0.94178891 0.42010362 1 0 -0.908202 0 1.832043 0 0 -0.856633 0 2.022909 0 0 -0.872712 0 1.98821 0 0 -0.700859 -0.845253 0 2.047129 0 +O O72 1 0.19361659 0.94613049 0.91307268 1 0 -0.935932 0 1.853745 0 0 -0.886905 0 2.060356 0 0 -0.903159 0 2.024731 0 0 -0.71638 -0.875328 0 2.08517 0 +O O73 1 0.03296607 0.78040030 0.58672273 1 0 -0.934675 0 1.855087 0 0 -0.885546 0 2.061669 0 0 -0.901745 0 2.025993 0 0 -0.716013 -0.873994 0 2.086461 0 +O O74 1 0.80638503 0.05387176 0.08692765 1 0 -0.935936 0 1.853754 0 0 -0.886898 0 2.060323 0 0 -0.903152 0 2.024699 0 0 -0.716388 -0.87532 0 2.085137 0 +O O75 1 0.96703160 0.21959680 0.41327751 1 0 -0.934637 0 1.855007 0 0 -0.885489 0 2.061648 0 0 -0.90169 0 2.025973 0 0 -0.715956 -0.873943 0 2.08646 0 diff --git a/qmof_database/relaxed_structures/qmof-cbde705.cif b/qmof_database/relaxed_structures/qmof-cbde705.cif new file mode 100644 index 0000000000000000000000000000000000000000..270fd127138f350fe35422e4b1cd3ad3eecf8dcb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cbde705.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_Cd3H20C10Cl6O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.16903090 +_cell_length_b 10.35212359 +_cell_length_c 14.06838230 +_cell_angle_alpha 89.99983381 +_cell_angle_beta 90.00019249 +_cell_angle_gamma 103.69323043 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H20C10Cl6O5 +_chemical_formula_sum 'Cd6 H40 C20 Cl12 O10' +_cell_volume 1014.40488111 +_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 0.96716916 0.66200185 0.74996552 1 0 0.983025 0 1.911737 0 0 0.828107 0 2.385098 0 0 0.876324 0 2.339772 0 0 0.533932 0.793946 0 2.415831 0 +Cd Cd1 1 0.03283094 0.33799841 0.24996515 1 0 0.983027 0 1.91171 0 0 0.828129 0 2.38503 0 0 0.876333 0 2.339731 0 0 0.533935 0.793969 0 2.415757 0 +Cd Cd2 1 0.51175999 0.80440736 0.77485697 1 0 0.984379 0 1.923884 0 0 0.829977 0 2.402905 0 0 0.877675 0 2.356869 0 0 0.531232 0.796529 0 2.434352 0 +Cd Cd3 1 0.48823992 0.19559182 0.27485768 1 0 0.984361 0 1.923907 0 0 0.829945 0 2.402965 0 0 0.877653 0 2.356909 0 0 0.531218 0.796498 0 2.434407 0 +Cd Cd4 1 0.74123540 0.23566659 0.76656471 1 0 1.069391 0 1.841852 0 0 0.899479 0 2.264962 0 0 0.954077 0 2.216691 0 0 0.733941 0.861225 0 2.297644 0 +Cd Cd5 1 0.25876619 0.76433362 0.26656452 1 0 1.069323 0 1.841906 0 0 0.899428 0 2.264991 0 0 0.95401 0 2.216724 0 0 0.733903 0.861185 0 2.297643 0 +H H6 1 0.73005238 0.41130209 0.03118927 1 0 0.077677 0 0.925477 0 0 0.087878 0 0.993543 0 0 0.088458 0 0.993229 0 0 0.09685 0.087532 0 0.99365 0 +H H7 1 0.26995004 0.58869685 0.53119074 1 0 0.077664 0 0.925506 0 0 0.087865 0 0.993559 0 0 0.088441 0 0.993241 0 0 0.096839 0.087521 0 0.993668 0 +H H8 1 0.86234568 0.50298720 0.93491153 1 0 0.059269 0 0.954424 0 0 0.068661 0 1.028629 0 0 0.0694 0 1.02754 0 0 0.087033 0.068039 0 1.029521 0 +H H9 1 0.13765159 0.49701346 0.43491384 1 0 0.05928 0 0.954421 0 0 0.068656 0 1.028629 0 0 0.06939 0 1.02754 0 0 0.087027 0.068037 0 1.029522 0 +H H10 1 0.51313773 0.50068316 0.92440114 1 0 0.076628 0 0.94263 0 0 0.088659 0 1.010198 0 0 0.089209 0 1.010044 0 0 0.094541 0.08812 0 1.010493 0 +H H11 1 0.48686063 0.49931258 0.42440262 1 0 0.076591 0 0.942627 0 0 0.088645 0 1.01016 0 0 0.089195 0 1.010006 0 0 0.094538 0.088111 0 1.010457 0 +H H12 1 0.45374395 0.32217714 0.92412691 1 0 0.064204 0 0.930881 0 0 0.076127 0 0.999964 0 0 0.077018 0 0.999032 0 0 0.097341 0.075463 0 1.000583 0 +H H13 1 0.54625753 0.67781961 0.42412882 1 0 0.064197 0 0.930871 0 0 0.076147 0 0.999911 0 0 0.077038 0 0.998979 0 0 0.097321 0.075485 0 1.000529 0 +H H14 1 0.30444650 0.33161419 0.77481962 1 0 0.074689 0 0.960626 0 0 0.083824 0 1.02899 0 0 0.085529 0 1.02772 0 0 0.100663 0.08256 0 1.029936 0 +H H15 1 0.69555341 0.66838499 0.27482110 1 0 0.074675 0 0.96061 0 0 0.083818 0 1.028977 0 0 0.085522 0 1.027709 0 0 0.100653 0.082554 0 1.029926 0 +H H16 1 0.39269459 0.49972227 0.73856233 1 0 0.064338 0 0.969764 0 0 0.071703 0 1.046782 0 0 0.071991 0 1.046421 0 0 0.085669 0.071411 0 1.04706 0 +H H17 1 0.60730373 0.50027701 0.23856402 1 0 0.064305 0 0.969782 0 0 0.071691 0 1.046786 0 0 0.071978 0 1.046426 0 0 0.085654 0.071399 0 1.047062 0 +H H18 1 0.59594211 0.42218256 0.61316935 1 0 0.070062 0 0.946924 0 0 0.079657 0 1.017246 0 0 0.080871 0 1.016197 0 0 0.09071 0.078583 0 1.01834 0 +H H19 1 0.40405657 0.57781612 0.11316981 1 0 0.070065 0 0.946954 0 0 0.079656 0 1.017274 0 0 0.08087 0 1.016228 0 0 0.090712 0.078578 0 1.01837 0 +H H20 1 0.34239925 0.35437929 0.59930478 1 0 0.07383 0 0.924257 0 0 0.088256 0 0.989238 0 0 0.088734 0 0.988652 0 0 0.101795 0.087919 0 0.989672 0 +H H21 1 0.65760108 0.64562043 0.09930696 1 0 0.07374 0 0.924295 0 0 0.088223 0 0.989207 0 0 0.088701 0 0.988622 0 0 0.10178 0.087885 0 0.989641 0 +H H22 1 0.43594642 0.05160299 0.57635230 1 0 0.082378 0 0.930706 0 0 0.0926 0 0.997338 0 0 0.093641 0 0.996247 0 0 0.096163 0.091789 0 0.998259 0 +H H23 1 0.56405066 0.94839579 0.07635224 1 0 0.08241 0 0.930691 0 0 0.092633 0 0.997304 0 0 0.093675 0 0.996217 0 0 0.096175 0.091823 0 0.998226 0 +H H24 1 0.48217558 0.20005650 0.50649624 1 0 0.072814 0 0.960962 0 0 0.083388 0 1.032537 0 0 0.083224 0 1.03318 0 0 0.091888 0.083409 0 1.032231 0 +H H25 1 0.51782111 0.79994249 0.00649643 1 0 0.072883 0 0.960869 0 0 0.083379 0 1.032508 0 0 0.083214 0 1.033155 0 0 0.091918 0.0834 0 1.0322 0 +H H26 1 0.83046822 0.24520616 0.54485485 1 0 0.064012 0 0.966267 0 0 0.071017 0 1.042765 0 0 0.0723 0 1.041432 0 0 0.083348 0.069994 0 1.043907 0 +H H27 1 0.16952795 0.75479470 0.04485595 1 0 0.064018 0 0.966268 0 0 0.071033 0 1.042768 0 0 0.072316 0 1.041435 0 0 0.083371 0.070012 0 1.043911 0 +H H28 1 0.74705989 0.08152776 0.49701790 1 0 0.077722 0 0.923083 0 0 0.092531 0 0.985057 0 0 0.093023 0 0.984842 0 0 0.097726 0.09207 0 0.985429 0 +H H29 1 0.25293912 0.91847272 0.99701792 1 0 0.077718 0 0.923079 0 0 0.092551 0 0.985054 0 0 0.09304 0 0.984835 0 0 0.097738 0.092093 0 0.985428 0 +H H30 1 0.01645420 0.00420049 0.60250994 1 0 0.075323 0 0.926222 0 0 0.089304 0 0.989343 0 0 0.089695 0 0.989193 0 0 0.099298 0.088912 0 0.989562 0 +H H31 1 0.98354541 0.99580120 0.10250908 1 0 0.075299 0 0.926183 0 0 0.089296 0 0.989276 0 0 0.089688 0 0.989129 0 0 0.099305 0.088904 0 0.989498 0 +H H32 1 0.08227971 0.18118503 0.61836308 1 0 0.068163 0 0.930139 0 0 0.079714 0 0.998544 0 0 0.080645 0 0.997699 0 0 0.099223 0.078869 0 0.999364 0 +H H33 1 0.91771893 0.81881760 0.11836320 1 0 0.068147 0 0.93013 0 0 0.079694 0 0.998531 0 0 0.080624 0 0.997686 0 0 0.099217 0.07885 0 0.99935 0 +H H34 1 0.19939092 0.05598787 0.75049365 1 0 0.079352 0 0.956188 0 0 0.085811 0 1.03222 0 0 0.087085 0 1.031059 0 0 0.09257 0.084864 0 1.032955 0 +H H35 1 0.80060952 0.94401338 0.25049401 1 0 0.079331 0 0.956249 0 0 0.085789 0 1.032267 0 0 0.087062 0 1.031109 0 0 0.092574 0.084842 0 1.032999 0 +H H36 1 0.95635877 0.97454336 0.77836717 1 0 0.05389 0 0.972015 0 0 0.062968 0 1.050716 0 0 0.063269 0 1.050457 0 0 0.085257 0.062527 0 1.051176 0 +H H37 1 0.04364182 0.02545780 0.27836748 1 0 0.053916 0 0.971969 0 0 0.062981 0 1.050673 0 0 0.063282 0 1.050415 0 0 0.085268 0.06254 0 1.051131 0 +H H38 1 0.93602783 0.07838490 0.92968117 1 0 0.072728 0 0.924912 0 0 0.082735 0 0.99514 0 0 0.08406 0 0.993694 0 0 0.099215 0.081641 0 0.99639 0 +H H39 1 0.06397705 0.92161781 0.42968102 1 0 0.072686 0 0.924896 0 0 0.08273 0 0.995107 0 0 0.084054 0 0.99366 0 0 0.099207 0.081635 0 0.996357 0 +H H40 1 0.18784915 0.15691311 0.92564160 1 0 0.071203 0 0.923719 0 0 0.084003 0 0.990748 0 0 0.084874 0 0.989532 0 0 0.100731 0.083256 0 0.991778 0 +H H41 1 0.81215506 0.84308762 0.42564219 1 0 0.071216 0 0.923691 0 0 0.084008 0 0.990741 0 0 0.084877 0 0.989529 0 0 0.100741 0.083261 0 0.991771 0 +H H42 1 0.10558034 0.38207992 0.92052414 1 0 0.067617 0 0.941314 0 0 0.078575 0 1.011719 0 0 0.079321 0 1.011234 0 0 0.092899 0.077726 0 1.012379 0 +H H43 1 0.89442417 0.61792182 0.42052394 1 0 0.067638 0 0.941303 0 0 0.078613 0 1.011702 0 0 0.079358 0 1.011218 0 0 0.092924 0.077763 0 1.012364 0 +H H44 1 0.02092675 0.28926627 0.02606667 1 0 0.071544 0 0.975766 0 0 0.082307 0 1.045058 0 0 0.082646 0 1.045227 0 0 0.085099 0.081938 0 1.045125 0 +H H45 1 0.97907630 0.71073468 0.52606696 1 0 0.071562 0 0.975759 0 0 0.082341 0 1.045058 0 0 0.08268 0 1.045228 0 0 0.085125 0.081973 0 1.045127 0 +C C46 1 0.75131392 0.41338633 0.95362086 1 0 0.059587 0 3.608282 0 0 -0.001093 0 3.874553 0 0 0.005867 0 3.880225 0 0 -0.079708 -0.005882 0 3.870878 0 +C C47 1 0.24868904 0.58661430 0.45362175 1 0 0.059623 0 3.608411 0 0 -0.001057 0 3.874662 0 0 0.005923 0 3.880305 0 0 -0.079652 -0.005846 0 3.870991 0 +C C48 1 0.56330288 0.41206085 0.90417081 1 0 0.055559 0 3.606493 0 0 -0.009374 0 3.877935 0 0 -0.002721 0 3.883848 0 0 -0.080572 -0.013806 0 3.873898 0 +C C49 1 0.43669602 0.58793694 0.40417130 1 0 0.055607 0 3.606589 0 0 -0.009341 0 3.877981 0 0 -0.002696 0 3.883891 0 0 -0.080533 -0.013785 0 3.873965 0 +C C50 1 0.42758389 0.40239820 0.74320834 1 0 0.050405 0 3.606853 0 0 -0.011174 0 3.875648 0 0 -0.004489 0 3.881317 0 0 -0.088545 -0.01575 0 3.871832 0 +C C51 1 0.57241444 0.59760107 0.24321047 1 0 0.050511 0 3.606767 0 0 -0.011144 0 3.875631 0 0 -0.004455 0 3.881292 0 0 -0.088522 -0.015722 0 3.871817 0 +C C52 1 0.46794505 0.35617973 0.64483962 1 0 0.048636 0 3.608261 0 0 -0.015676 0 3.876825 0 0 -0.008883 0 3.882461 0 0 -0.081769 -0.020304 0 3.873192 0 +C C53 1 0.53205381 0.64381885 0.14484087 1 0 0.048691 0 3.608136 0 0 -0.015578 0 3.876625 0 0 -0.008813 0 3.882255 0 0 -0.081747 -0.020207 0 3.872993 0 +C C54 1 0.52773869 0.15241787 0.56917660 1 0 0.057437 0 3.579801 0 0 -0.002063 0 3.842901 0 0 0.004637 0 3.849263 0 0 -0.080283 -0.006651 0 3.838668 0 +C C55 1 0.47225975 0.84758094 0.06917732 1 0 0.057328 0 3.579611 0 0 -0.002066 0 3.842718 0 0 0.004599 0 3.849091 0 0 -0.080313 -0.006653 0 3.838494 0 +C C56 1 0.73605515 0.14632529 0.55775970 1 0 0.037642 0 3.62025 0 0 -0.026089 0 3.891742 0 0 -0.019386 0 3.897106 0 0 -0.089884 -0.030782 0 3.888604 0 +C C57 1 0.26394248 0.85367553 0.05776004 1 0 0.03767 0 3.620141 0 0 -0.026129 0 3.891692 0 0 -0.019419 0 3.897055 0 0 -0.089939 -0.030836 0 3.888575 0 +C C58 1 0.99462997 0.08701702 0.64669345 1 0 0.061888 0 3.601897 0 0 0.000999 0 3.871109 0 0 0.00765 0 3.877032 0 0 -0.077524 -0.003522 0 3.86725 0 +C C59 1 0.00536883 0.91298552 0.14669322 1 0 0.061971 0 3.601822 0 0 0.00109 0 3.870966 0 0 0.007736 0 3.87689 0 0 -0.077543 -0.003435 0 3.867114 0 +C C60 1 0.04989902 0.06516066 0.74817341 1 0 0.046943 0 3.606734 0 0 -0.018138 0 3.876628 0 0 -0.011524 0 3.882672 0 0 -0.087142 -0.022486 0 3.872331 0 +C C61 1 0.95010173 0.93484159 0.24817334 1 0 0.046915 0 3.606846 0 0 -0.018131 0 3.876685 0 0 -0.011514 0 3.88272 0 0 -0.087116 -0.022473 0 3.872385 0 +C C62 1 0.04343472 0.16701246 0.90552330 1 0 0.056749 0 3.603247 0 0 -0.008789 0 3.877032 0 0 -0.001895 0 3.882036 0 0 -0.075557 -0.01335 0 3.873744 0 +C C63 1 0.95657003 0.83299032 0.40552274 1 0 0.056742 0 3.603084 0 0 -0.008838 0 3.876984 0 0 -0.001945 0 3.881982 0 0 -0.075604 -0.013399 0 3.873697 0 +C C64 1 0.00558358 0.29238968 0.94857002 1 0 0.052577 0 3.611555 0 0 -0.00992 0 3.878026 0 0 -0.003416 0 3.884195 0 0 -0.084054 -0.014387 0 3.874306 0 +C C65 1 0.99441935 0.70761097 0.44857050 1 0 0.052595 0 3.6114 0 0 -0.009978 0 3.877991 0 0 -0.003474 0 3.884158 0 0 -0.084081 -0.014443 0 3.874273 0 +Cl Cl66 1 0.97307909 0.43968154 0.67412123 1 0 -0.548333 0 0.996944 0 0 -0.484651 0 1.28989 0 0 -0.504518 0 1.267585 0 0 -0.276681 -0.47068 0 1.304768 0 +Cl Cl67 1 0.02691854 0.56031694 0.17412037 1 0 -0.548334 0 0.996936 0 0 -0.484659 0 1.289872 0 0 -0.504524 0 1.267571 0 0 -0.276695 -0.470686 0 1.304734 0 +Cl Cl68 1 0.79866123 0.75831433 0.88421383 1 0 -0.55366 0 0.996791 0 0 -0.482419 0 1.280636 0 0 -0.503341 0 1.259264 0 0 -0.282886 -0.467486 0 1.29499 0 +Cl Cl69 1 0.20133757 0.24168352 0.38421466 1 0 -0.553659 0 0.996763 0 0 -0.482426 0 1.280611 0 0 -0.503348 0 1.259241 0 0 -0.282886 -0.467496 0 1.294965 0 +Cl Cl70 1 0.23578496 0.81926075 0.65534973 1 0 -0.540244 0 1.064326 0 0 -0.469537 0 1.357155 0 0 -0.490316 0 1.335042 0 0 -0.270623 -0.454597 0 1.37178 0 +Cl Cl71 1 0.76421322 0.18073978 0.15535023 1 0 -0.540235 0 1.064312 0 0 -0.469535 0 1.357152 0 0 -0.490309 0 1.335029 0 0 -0.270627 -0.454598 0 1.371773 0 +Cl Cl72 1 0.24904717 0.64352312 0.87104566 1 0 -0.557885 0 1.040804 0 0 -0.486289 0 1.332175 0 0 -0.507288 0 1.310914 0 0 -0.275719 -0.470914 0 1.34625 0 +Cl Cl73 1 0.75095467 0.35647578 0.37104506 1 0 -0.557889 0 1.04082 0 0 -0.48631 0 1.332216 0 0 -0.507308 0 1.310955 0 0 -0.275735 -0.470939 0 1.346293 0 +Cl Cl74 1 0.69063957 0.71803155 0.64206227 1 0 -0.537191 0 1.003342 0 0 -0.460591 0 1.282623 0 0 -0.481594 0 1.260844 0 0 -0.279452 -0.445466 0 1.298043 0 +Cl Cl75 1 0.30935788 0.28196703 0.14206249 1 0 -0.537185 0 1.003347 0 0 -0.460578 0 1.282619 0 0 -0.481583 0 1.26084 0 0 -0.279447 -0.44546 0 1.29804 0 +Cl Cl76 1 0.52399428 0.02792141 0.85173943 1 0 -0.539953 0 1.005966 0 0 -0.477249 0 1.299956 0 0 -0.49665 0 1.27608 0 0 -0.276864 -0.463497 0 1.315924 0 +Cl Cl77 1 0.47601058 0.97207856 0.35174059 1 0 -0.5399 0 1.005963 0 0 -0.477201 0 1.299969 0 0 -0.496608 0 1.276102 0 0 -0.276832 -0.463451 0 1.315933 0 +O O78 1 0.81142313 0.29609743 0.92469163 1 0 -0.330656 0 2.379042 0 0 -0.23543 0 2.622303 0 0 -0.25691 0 2.626343 0 0 -0.23806 -0.220564 0 2.619228 0 +O O79 1 0.18858246 0.70390331 0.42469287 1 0 -0.330726 0 2.379021 0 0 -0.235434 0 2.622264 0 0 -0.25692 0 2.626296 0 0 -0.238109 -0.22057 0 2.619189 0 +O O80 1 0.59603693 0.41239236 0.80259341 1 0 -0.356051 0 2.363176 0 0 -0.258445 0 2.60841 0 0 -0.281216 0 2.613557 0 0 -0.239454 -0.242462 0 2.604398 0 +O O81 1 0.40396206 0.58760773 0.30259457 1 0 -0.356125 0 2.363305 0 0 -0.25851 0 2.608532 0 0 -0.281282 0 2.613683 0 0 -0.239457 -0.242527 0 2.604522 0 +O O82 1 0.49545242 0.22263841 0.65481748 1 0 -0.337539 0 2.329695 0 0 -0.241013 0 2.572289 0 0 -0.263008 0 2.576485 0 0 -0.237867 -0.225397 0 2.568824 0 +O O83 1 0.50454510 0.77736014 0.15481840 1 0 -0.337485 0 2.329587 0 0 -0.241069 0 2.572226 0 0 -0.262983 0 2.576368 0 0 -0.237872 -0.225455 0 2.568763 0 +O O84 1 0.79463738 0.09131651 0.64444852 1 0 -0.341697 0 2.337296 0 0 -0.249963 0 2.585683 0 0 -0.271637 0 2.589529 0 0 -0.238826 -0.235145 0 2.583459 0 +O O85 1 0.20536280 0.90868605 0.14444936 1 0 -0.341763 0 2.337218 0 0 -0.250003 0 2.585602 0 0 -0.27168 0 2.589447 0 0 -0.238797 -0.23518 0 2.583385 0 +O O86 1 0.03140292 0.17929765 0.80357695 1 0 -0.33845 0 2.374336 0 0 -0.240371 0 2.616361 0 0 -0.262427 0 2.621219 0 0 -0.235648 -0.22518 0 2.612596 0 +O O87 1 0.96859987 0.82070542 0.30357643 1 0 -0.338412 0 2.374329 0 0 -0.240361 0 2.616391 0 0 -0.262407 0 2.621231 0 0 -0.235645 -0.225172 0 2.612626 0 diff --git a/qmof_database/relaxed_structures/qmof-cfb7d09.cif b/qmof_database/relaxed_structures/qmof-cfb7d09.cif new file mode 100644 index 0000000000000000000000000000000000000000..e8f71c1993ed382261d9fc963e74851e8d5561c2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cfb7d09.cif @@ -0,0 +1,217 @@ +# generated using pymatgen +data_Zr3H13C13NO16 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.01898403 +_cell_length_b 14.01922345 +_cell_length_c 23.14877882 +_cell_angle_alpha 82.13075736 +_cell_angle_beta 74.97034937 +_cell_angle_gamma 64.62111619 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zr3H13C13NO16 +_chemical_formula_sum 'Zr12 H52 C52 N4 O64' +_cell_volume 3402.03509765 +_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 +Zr Zr0 1 0.26936461 0.39124425 0.55711572 1 2.639092 0 1.59021 2.359697 0 2.739361 0 +Zr Zr1 1 0.45700002 0.64901439 0.51246230 1 2.612318 0 1.57659 2.337521 0 2.791358 0 +Zr Zr2 1 0.51627701 0.41634090 0.44304497 1 2.622573 0 1.557334 2.380042 0 2.792401 0 +Zr Zr3 1 0.20956030 0.62547735 0.62746218 1 2.632746 0 1.569163 2.385493 0 2.762419 0 +Zr Zr4 1 0.51982286 0.41202269 0.60086947 1 2.617229 0 1.549883 2.374577 0 2.786387 0 +Zr Zr5 1 0.20531931 0.63000421 0.47210410 1 2.617735 0 1.562405 2.385341 0 2.711753 0 +Zr Zr6 1 0.65669338 0.16280042 0.01155659 1 2.607452 0 1.589915 2.358915 0 2.741578 0 +Zr Zr7 1 0.05744822 0.90497784 0.05616707 1 2.609842 0 1.57644 2.337754 0 2.792274 0 +Zr Zr8 1 0.81463494 0.13759134 0.12570145 1 2.620465 0 1.557407 2.380917 0 2.788878 0 +Zr Zr9 1 0.90138543 0.92861579 0.94115331 1 2.632256 0 1.56945 2.386479 0 2.760543 0 +Zr Zr10 1 0.97165641 0.14203010 0.96789323 1 2.613502 0 1.550004 2.374431 0 2.785869 0 +Zr Zr11 1 0.74648748 0.92396521 0.09650421 1 2.618668 0 1.562665 2.384992 0 2.711561 0 +H H12 1 0.45523726 0.21048160 0.24503848 1 0.129282 0 0.118938 0.148568 0 0.998051 0 +H H13 1 0.33340554 0.16947022 0.17376706 1 0.099719 0 0.116178 0.134905 0 1.002846 0 +H H14 1 0.28490401 0.41823571 0.67433693 1 0.610349 0 0.33145 0.428118 0 0.853997 0 +H H15 1 0.68703643 0.45738339 0.50061329 1 0.605413 0 0.328223 0.426276 0 0.857964 0 +H H16 1 0.20053935 0.78956206 0.54252867 1 0.623768 0 0.330939 0.426669 0 0.856417 0 +H H17 1 0.28072553 0.42851119 0.42903021 1 0.601361 0 0.31844 0.407798 0 0.890115 0 +H H18 1 0.69736596 0.20845026 0.57003877 1 0.62606 0 0.322653 0.408335 0 0.882064 0 +H H19 1 0.53995579 0.44407574 0.32505096 1 0.595893 0 0.302425 0.394441 0 0.9043 0 +H H20 1 0.28187328 0.66440424 0.34904185 1 0.599168 0 0.322439 0.410268 0 0.876466 0 +H H21 1 0.52091515 0.46022801 0.70931496 1 0.624856 0 0.308612 0.404128 0 0.905838 0 +H H22 1 0.16974046 0.59314116 0.74833133 1 0.58972 0 0.308628 0.405982 0 0.885442 0 +H H23 1 0.96273139 0.73783001 0.64867198 1 0.600314 0 0.302513 0.395903 0 0.904142 0 +H H24 1 0.99994492 0.83343589 0.49794914 1 0.61096 0 0.324766 0.405921 0 0.879974 0 +H H25 1 0.74906618 0.38609681 0.60988332 1 0.623484 0 0.296814 0.405598 0 0.890177 0 +H H26 1 0.69185988 0.66486535 0.50050593 1 0.643575 0 0.338782 0.430464 0 0.850813 0 +H H27 1 0.10054484 0.36531070 0.49992493 1 0.604256 0 0.320184 0.400252 0 0.89265 0 +H H28 1 0.08076316 0.57586900 0.41206304 1 0.582422 0 0.276444 0.361841 0 0.973346 0 +H H29 1 0.36855567 0.50985716 0.71311301 1 0.651153 0 0.284697 0.400959 0 0.941259 0 +H H30 1 0.58996773 0.73002295 0.55570071 1 0.6599 0 0.331512 0.418997 0 0.876198 0 +H H31 1 0.70867649 0.23279961 0.42564692 1 0.592942 0 0.298603 0.392463 0 0.90989 0 +H H32 1 0.70614773 0.27491999 0.50650026 1 0.646122 0 0.278675 0.399565 0 0.945929 0 +H H33 1 0.01509464 0.76380759 0.56198429 1 0.634137 0 0.277939 0.405513 0 0.939096 0 +H H34 1 0.35676371 0.53635084 0.35951741 1 0.647871 0 0.279285 0.401415 0 0.945114 0 +H H35 1 0.07272591 0.49211654 0.49182908 1 0.64871 0 0.278577 0.401786 0 0.942261 0 +H H36 1 0.24168703 0.85821321 0.82714219 1 0.153616 0 0.122159 0.156198 0 0.990478 0 +H H37 1 0.32870765 0.92423231 0.90496073 1 0.151421 0 0.119365 0.150383 0 0.993638 0 +H H38 1 0.36605426 0.69586491 0.74156182 1 0.116371 0 0.122651 0.156331 0 0.991413 0 +H H39 1 0.59677373 0.62928234 0.66367538 1 0.146849 0 0.119286 0.150224 0 0.992672 0 +H H40 1 0.81624567 0.13591965 0.89437498 1 0.624499 0 0.331235 0.428326 0 0.853514 0 +H H41 1 0.08402436 0.09662189 0.06806934 1 0.590717 0 0.328319 0.426735 0 0.85755 0 +H H42 1 0.97154905 0.76446289 0.02605145 1 0.604874 0 0.331287 0.427509 0 0.854922 0 +H H43 1 0.57733037 0.12537982 0.13965791 1 0.609141 0 0.318566 0.40801 0 0.888172 0 +H H44 1 0.91493327 0.34560256 0.99872752 1 0.609116 0 0.322414 0.408382 0 0.882254 0 +H H45 1 0.74855689 0.10939754 0.24369712 1 0.597094 0 0.302339 0.393009 0 0.906114 0 +H H46 1 0.73443019 0.88923992 0.21957591 1 0.617585 0 0.322254 0.409566 0 0.878053 0 +H H47 1 0.12952409 0.09362566 0.85955414 1 0.643158 0 0.308312 0.403258 0 0.907186 0 +H H48 1 0.94977431 0.96120477 0.82032459 1 0.603415 0 0.308146 0.405468 0 0.886578 0 +H H49 1 0.78813370 0.81627060 0.91990402 1 0.586204 0 0.302144 0.395196 0 0.90496 0 +H H50 1 0.77037123 0.72047556 0.07059770 1 0.606356 0 0.324881 0.405946 0 0.879911 0 +H H51 1 0.18425256 0.16754655 0.95904108 1 0.592797 0 0.296629 0.405269 0 0.890539 0 +H H52 1 0.29622141 0.88933085 0.06806586 1 0.643383 0 0.338926 0.429812 0 0.851914 0 +H H53 1 0.40483374 0.18876688 0.06877106 1 0.605328 0 0.320363 0.400153 0 0.893063 0 +H H54 1 0.50782890 0.97801905 0.15652407 1 0.597157 0 0.276314 0.360788 0 0.975017 0 +H H55 1 0.03035607 0.04436279 0.85559839 1 0.664539 0 0.284852 0.400452 0 0.941806 0 +H H56 1 0.31444635 0.82421561 0.01288944 1 0.661037 0 0.331364 0.419054 0 0.87614 0 +H H57 1 0.80584342 0.32122861 0.14306300 1 0.592073 0 0.298594 0.393222 0 0.908962 0 +H H58 1 0.92652215 0.27912994 0.06226084 1 0.655267 0 0.278541 0.399668 0 0.945872 0 +H H59 1 0.77987004 0.79018342 0.00660197 1 0.653385 0 0.278329 0.405748 0 0.939064 0 +H H60 1 0.69180435 0.01729797 0.20919685 1 0.644056 0 0.279334 0.401435 0 0.94479 0 +H H61 1 0.49570107 0.06191168 0.07682832 1 0.64514 0 0.278508 0.402157 0 0.941679 0 +H H62 1 0.34908463 0.34298872 0.32364607 1 0.155374 0 0.118873 0.148908 0 0.998514 0 +H H63 1 0.11492727 0.38426208 0.39485279 1 0.090309 0 0.115549 0.133706 0 1.004063 0 +C C64 1 0.38204556 0.11202537 0.31160226 1 0.397337 0 0.093663 0.155921 0 4.061112 0 +C C65 1 0.40238177 0.16178171 0.25609450 1 0.017182 0 -0.083869 -0.156109 0 3.960039 0 +C C66 1 0.34144276 0.13900544 0.21881420 1 0.027677 0 -0.09658 -0.200202 0 3.980659 0 +C C67 1 0.28580413 0.07269545 0.25055630 1 0.361397 0 0.104266 0.175001 0 4.071232 0 +C C68 1 0.44039140 0.21425783 0.64092875 1 1.680369 0 0.23943 0.720633 0 4.190577 0 +C C69 1 0.03564959 0.48648887 0.66891613 1 1.672017 0 0.243084 0.711369 0 4.185168 0 +C C70 1 0.41665071 0.22675085 0.45071412 1 1.68382 0 0.22965 0.693521 0 4.218599 0 +C C71 1 0.67832387 0.56162966 0.39128856 1 1.698138 0 0.237692 0.7034 0 4.211697 0 +C C72 1 0.29700388 0.82077868 0.42250137 1 1.648711 0 0.236842 0.719206 0 4.19125 0 +C C73 1 0.32074615 0.80680961 0.62336329 1 1.66055 0 0.23029 0.690734 0 4.216179 0 +C C74 1 0.33819684 0.93978898 0.75933317 1 0.349486 0 0.090693 0.146191 0 4.084487 0 +C C75 1 0.29846152 0.90371867 0.81664611 1 0.001482 0 -0.079024 -0.157335 0 3.946073 0 +C C76 1 0.34403350 0.93699217 0.85684721 1 0.033604 0 -0.086462 -0.180446 0 3.954415 0 +C C77 1 0.41219039 0.99370545 0.82452341 1 0.3731 0 0.104893 0.173498 0 4.066008 0 +C C78 1 0.47641590 0.61426827 0.80934725 1 0.394702 0 0.090452 0.147779 0 4.083057 0 +C C79 1 0.45786431 0.65027161 0.75202042 1 0.045846 0 -0.079133 -0.158769 0 3.945228 0 +C C80 1 0.57682013 0.61670465 0.71180100 1 -0.015223 0 -0.086652 -0.179758 0 3.951056 0 +C C81 1 0.66936357 0.55994463 0.74415140 1 0.423175 0 0.105182 0.174731 0 4.066598 0 +C C82 1 0.73448015 0.33992554 0.92792272 1 1.678603 0 0.240352 0.723022 0 4.185944 0 +C C83 1 0.62985197 0.06740697 0.89976757 1 1.683652 0 0.243735 0.710543 0 4.18574 0 +C C84 1 0.53294271 0.32717173 0.11804430 1 1.679964 0 0.230091 0.694526 0 4.219855 0 +C C85 1 0.07045518 0.99209987 0.17727013 1 1.697173 0 0.237263 0.704005 0 4.211583 0 +C C86 1 0.97951363 0.73313369 0.14605362 1 1.656904 0 0.236869 0.718629 0 4.196057 0 +C C87 1 0.19000906 0.74744434 0.94517003 1 1.666108 0 0.231388 0.693896 0 4.212138 0 +C C88 1 0.24411656 0.44140275 0.25702690 1 0.392375 0 0.094243 0.151498 0 4.059913 0 +C C89 1 0.25862274 0.39166749 0.31253982 1 -0.00865 0 -0.083966 -0.158901 0 3.96563 0 +C C90 1 0.13763409 0.41455850 0.34977473 1 0.037695 0 -0.095512 -0.198426 0 3.984394 0 +C C91 1 0.04751044 0.48085603 0.31797194 1 0.37267 0 0.103571 0.168513 0 4.069512 0 +C C92 1 0.69465145 0.42977045 0.88786010 1 0.284935 0 -0.043102 -0.246933 0 3.952605 0 +C C93 1 0.65863323 0.49156507 0.84747362 1 0.077461 0 0.101095 0.097295 0 4.158406 0 +C C94 1 0.02125362 0.64128303 0.18448205 1 0.380173 0 -0.042558 -0.243378 0 3.969874 0 +C C95 1 0.06206958 0.57166084 0.22072419 1 -0.005349 0 0.098995 0.082379 0 4.163606 0 +C C96 1 0.33457811 0.42443913 0.20339358 1 -0.517538 0 -0.027878 -0.063831 0 4.131498 0 +C C97 1 0.42198378 0.39335108 0.15962165 1 0.260575 0 -0.036452 -0.166808 0 3.908806 0 +C C98 1 0.30187429 0.67794053 0.90647614 1 -0.093362 0 -0.039812 -0.180805 0 3.936616 0 +C C99 1 0.38919736 0.64015281 0.86361554 1 -0.167451 0 -0.021251 -0.04815 0 4.139543 0 +C C100 1 0.15022938 0.00310485 0.21112286 1 0.119026 0 -0.02939 -0.151825 0 3.897083 0 +C C101 1 0.21445890 0.03069725 0.23220476 1 -0.347277 0 -0.026424 -0.064672 0 4.124927 0 +C C102 1 0.28554044 0.91257669 0.38407381 1 0.291997 0 -0.041961 -0.244347 0 3.967771 0 +C C103 1 0.29352525 0.98207651 0.34787799 1 0.084384 0 0.098618 0.091486 0 4.171058 0 +C C104 1 0.80294789 0.55052971 0.35739470 1 0.214701 0 -0.028896 -0.15023 0 3.895573 0 +C C105 1 0.91583415 0.52288600 0.33629570 1 -0.447394 0 -0.027225 -0.067318 0 4.127767 0 +C C106 1 0.80047729 0.51786143 0.72362267 1 -0.026754 0 -0.019232 -0.050864 0 4.113984 0 +C C107 1 0.91227914 0.49253516 0.70078238 1 -0.191174 0 -0.024581 -0.147661 0 3.889107 0 +C C108 1 0.43580481 0.06248837 0.72131883 1 0.043676 0 0.100327 0.094686 0 4.163058 0 +C C109 1 0.45022166 0.12452418 0.68106122 1 0.336368 0 -0.042489 -0.244802 0 3.954568 0 +C C110 1 0.48087068 0.03567266 0.84505418 1 -0.206856 0 -0.018426 -0.049669 0 4.110764 0 +C C111 1 0.54432779 0.06110076 0.86798988 1 0.007417 0 -0.02516 -0.14792 0 3.88839 0 +C C112 1 0.32417663 0.87646233 0.66208385 1 0.238491 0 -0.039615 -0.179689 0 3.936764 0 +C C113 1 0.33089451 0.91403358 0.70503718 1 -0.463283 0 -0.021639 -0.048947 0 4.140435 0 +C C114 1 0.40175902 0.12899121 0.36531676 1 -0.411892 0 -0.027245 -0.062385 0 4.127622 0 +C C115 1 0.41396917 0.16032631 0.40910933 1 0.158186 0 -0.03698 -0.167318 0 3.908119 0 +N N116 1 0.31152744 0.05502448 0.30778525 1 -1.229665 0 -0.195221 0.015324 0 3.806127 0 +N N117 1 0.40756150 0.99713867 0.76420390 1 -1.247525 0 -0.196641 0.007563 0 3.805541 0 +N N118 1 0.60794815 0.55670609 0.80449154 1 -1.218063 0 -0.197511 0.004333 0 3.805012 0 +N N119 1 0.11281194 0.49848936 0.26076853 1 -1.219522 0 -0.195447 0.038292 0 3.770152 0 +O O120 1 0.09129991 0.42483331 0.52074269 1 -1.249901 0 -0.602442 -0.817691 0 2.039669 0 +O O121 1 0.35358615 0.24529982 0.61188213 1 -1.168723 0 -0.345559 -0.601454 0 2.224345 0 +O O122 1 0.32682783 0.25472192 0.49760832 1 -1.17369 0 -0.355893 -0.630593 0 2.209881 0 +O O123 1 0.05831214 0.56428152 0.67639468 1 -1.169743 0 -0.338526 -0.633209 0 2.264178 0 +O O124 1 0.50534514 0.25780990 0.43381259 1 -1.170539 0 -0.33766 -0.616107 0 2.259482 0 +O O125 1 0.10741209 0.40791773 0.63576588 1 -1.164585 0 -0.347468 -0.601301 0 2.220442 0 +O O126 1 0.51677128 0.25649173 0.63920304 1 -1.169952 0 -0.351231 -0.627913 0 2.232383 0 +O O127 1 0.44887617 0.38156416 0.53250574 1 -1.21805 0 -0.789348 -1.189919 0 2.122355 0 +O O128 1 0.31026719 0.44501203 0.63449850 1 -1.249921 0 -0.691416 -1.06813 0 2.298998 0 +O O129 1 0.30690319 0.45162487 0.45883528 1 -1.247986 0 -0.688514 -1.033799 0 2.263933 0 +O O130 1 0.19058227 0.55494874 0.55477708 1 -1.232112 0 -0.773847 -1.128172 0 1.974327 0 +O O131 1 0.03219668 0.75075268 0.62179246 1 -1.236357 0 -0.652135 -0.918798 0 1.902152 0 +O O132 1 0.70306499 0.27357585 0.55202568 1 -1.27151 0 -0.60714 -0.826615 0 2.043153 0 +O O133 1 0.40901094 0.57543617 0.59149184 1 -1.224909 0 -0.774139 -1.152902 0 1.996402 0 +O O134 1 0.59672909 0.47641334 0.50933480 1 -1.25779 0 -0.666825 -1.025543 0 2.142943 0 +O O135 1 0.40235606 0.57863987 0.46143136 1 -1.220178 0 -0.790411 -1.181791 0 2.119679 0 +O O136 1 0.24519493 0.71374643 0.53811933 1 -1.260106 0 -0.695666 -1.070502 0 2.313858 0 +O O137 1 0.69809498 0.29747900 0.44175985 1 -1.235152 0 -0.663136 -0.928787 0 1.878765 0 +O O138 1 0.64196626 0.49414196 0.38169123 1 -1.162697 0 -0.329686 -0.602242 0 2.256234 0 +O O139 1 0.62165437 0.63337427 0.43026496 1 -1.165028 0 -0.345757 -0.632614 0 2.242875 0 +O O140 1 0.06656602 0.58968363 0.45402915 1 -1.235444 0 -0.662451 -0.928182 0 1.894969 0 +O O141 1 0.38231463 0.79085208 0.45218689 1 -1.144938 0 -0.342149 -0.591475 0 2.22618 0 +O O142 1 0.47241647 0.43847958 0.35727652 1 -1.240034 0 -0.648953 -0.925969 0 1.925273 0 +O O143 1 0.26885112 0.60302356 0.36896535 1 -1.250917 0 -0.605727 -0.834606 0 2.047394 0 +O O144 1 0.01775735 0.76274404 0.51527576 1 -1.24701 0 -0.609874 -0.825932 0 2.018678 0 +O O145 1 0.22206505 0.77737182 0.42278238 1 -1.169083 0 -0.356768 -0.654195 0 2.224267 0 +O O146 1 0.63160955 0.66073122 0.53728226 1 -1.254138 0 -0.574066 -0.779775 0 2.032658 0 +O O147 1 0.23393350 0.60148362 0.71525565 1 -1.230889 0 -0.657262 -0.939572 0 1.892852 0 +O O148 1 0.40160178 0.78469104 0.57263654 1 -1.190527 0 -0.366281 -0.657342 0 2.238989 0 +O O149 1 0.23903079 0.76941807 0.64451001 1 -1.152048 0 -0.329317 -0.576768 0 2.258599 0 +O O150 1 0.45335468 0.44559468 0.70196788 1 -1.267708 0 -0.612313 -0.8108 0 2.063225 0 +O O151 1 0.66030777 0.42292174 0.62838138 1 -1.253742 0 -0.69438 -0.97474 0 1.826248 0 +O O152 1 0.47588989 0.12925312 0.04794252 1 -1.249505 0 -0.602473 -0.817751 0 2.041068 0 +O O153 1 0.64970903 0.30880699 0.95689436 1 -1.159617 0 -0.346015 -0.601931 0 2.221806 0 +O O154 1 0.51826394 0.29935546 0.07100841 1 -1.172356 0 -0.356217 -0.631113 0 2.210837 0 +O O155 1 0.73788241 0.98974290 0.89224665 1 -1.166974 0 -0.339471 -0.633538 0 2.263648 0 +O O156 1 0.63562639 0.29611437 0.13511127 1 -1.169648 0 -0.337927 -0.616876 0 2.258098 0 +O O157 1 0.58994871 0.14603258 0.93287612 1 -1.156067 0 -0.347636 -0.600716 0 2.21887 0 +O O158 1 0.85136389 0.29762991 0.92963139 1 -1.174074 0 -0.351311 -0.628629 0 2.230752 0 +O O159 1 0.80190664 0.17246606 0.03623186 1 -1.222012 0 -0.789226 -1.189376 0 2.121494 0 +O O160 1 0.82865910 0.10912122 0.93420205 1 -1.263078 0 -0.691224 -1.069022 0 2.297841 0 +O O161 1 0.65638392 0.10236828 0.10984677 1 -1.253879 0 -0.688749 -1.035175 0 2.262561 0 +O O162 1 0.73926331 0.99908604 0.01384806 1 -1.198828 0 -0.774054 -1.128064 0 1.97404 0 +O O163 1 0.84371084 0.80328963 0.94677436 1 -1.220515 0 -0.651756 -0.918024 0 1.902045 0 +O O164 1 0.96770683 0.28048326 0.01676756 1 -1.263754 0 -0.606836 -0.826711 0 2.043281 0 +O O165 1 0.01479131 0.97864840 0.97716654 1 -1.226405 0 -0.774398 -1.153152 0 1.99742 0 +O O166 1 0.02143164 0.07758326 0.05938286 1 -1.240436 0 -0.667267 -1.026348 0 2.142424 0 +O O167 1 0.88145972 0.97531407 0.10720716 1 -1.216351 0 -0.790496 -1.181559 0 2.119257 0 +O O168 1 0.93604387 0.84027815 0.03045232 1 -1.243395 0 -0.695772 -1.071114 0 2.311826 0 +O O169 1 0.87612185 0.25654402 0.12701705 1 -1.230774 0 -0.66292 -0.929554 0 1.876835 0 +O O170 1 0.95707558 0.05968278 0.18689422 1 -1.16653 0 -0.329287 -0.602402 0 2.2563 0 +O O171 1 0.12431755 0.92034001 0.13831243 1 -1.172865 0 -0.345904 -0.632372 0 2.244582 0 +O O172 1 0.54936997 0.96429005 0.11455173 1 -1.247751 0 -0.662702 -0.927324 0 1.895941 0 +O O173 1 0.06461723 0.76296737 0.11637264 1 -1.149547 0 -0.341678 -0.591127 0 2.229033 0 +O O174 1 0.70753214 0.11505795 0.21149296 1 -1.242634 0 -0.648842 -0.924235 0 1.926731 0 +O O175 1 0.67994477 0.95068481 0.19968736 1 -1.265842 0 -0.605864 -0.834176 0 2.048442 0 +O O176 1 0.73482588 0.79119088 0.05329721 1 -1.260865 0 -0.610287 -0.826387 0 2.018745 0 +O O177 1 0.86143339 0.77666066 0.14579830 1 -1.191203 0 -0.356918 -0.654103 0 2.22511 0 +O O178 1 0.26845857 0.89350076 0.03132125 1 -1.255095 0 -0.574081 -0.779142 0 2.034552 0 +O O179 1 0.98934792 0.95280654 0.85338023 1 -1.243458 0 -0.656784 -0.938819 0 1.894019 0 +O O180 1 0.19794779 0.76943169 0.99596577 1 -1.193024 0 -0.366878 -0.658785 0 2.237936 0 +O O181 1 0.09204078 0.78479881 0.92401526 1 -1.146634 0 -0.329537 -0.579002 0 2.257194 0 +O O182 1 0.03993988 0.10850705 0.86679083 1 -1.296558 0 -0.612195 -0.809627 0 2.064046 0 +O O183 1 0.15066014 0.13083841 0.94053931 1 -1.224646 0 -0.694017 -0.974123 0 1.826888 0 diff --git a/qmof_database/relaxed_structures/qmof-d08242d.cif b/qmof_database/relaxed_structures/qmof-d08242d.cif new file mode 100644 index 0000000000000000000000000000000000000000..504bdb62ca0e733c883fc2b673be49c0bffcb694 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d08242d.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_ZnH14C21N(Cl2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.91455748 +_cell_length_b 15.25648229 +_cell_length_c 16.04852318 +_cell_angle_alpha 89.92743865 +_cell_angle_beta 90.10913553 +_cell_angle_gamma 89.94837666 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C21N(Cl2O3)2 +_chemical_formula_sum 'Zn2 H28 C42 N2 Cl8 O12' +_cell_volume 3406.88574384 +_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 0.40045591 0.50032456 0.49984703 1 1.282476 0 0.67198 0.818167 0 2.423884 0 +Zn Zn1 1 0.60049018 0.50128863 0.50082660 1 1.305316 0 0.671415 0.817472 0 2.423186 0 +H H2 1 0.39616240 0.38973330 0.92950294 1 0.070255 0 0.10354 0.133655 0 0.966858 0 +H H3 1 0.56915059 0.36903764 0.92930537 1 0.109889 0 0.103124 0.131865 0 0.967819 0 +H H4 1 0.62427237 0.77561169 0.42158431 1 0.104561 0 0.10939 0.132564 0 0.991336 0 +H H5 1 0.37022193 0.77951367 0.57374375 1 0.098259 0 0.109217 0.132069 0 0.991885 0 +H H6 1 0.74858928 0.43387364 0.38816394 1 0.15615 0 0.128255 0.118743 0 1.01231 0 +H H7 1 0.25122451 0.56478875 0.38606533 1 0.146005 0 0.127313 0.117596 0 1.013934 0 +H H8 1 0.75320402 0.57598755 0.60789716 1 0.129324 0 0.129164 0.1237 0 0.975349 0 +H H9 1 0.24912279 0.42677940 0.60844739 1 0.13237 0 0.129673 0.12516 0 0.976723 0 +H H10 1 0.65022047 0.45822526 0.92499340 1 0.055599 0 0.104018 0.132735 0 0.970073 0 +H H11 1 0.34260469 0.49481295 0.92448800 1 0.075759 0 0.104 0.133299 0 0.969604 0 +H H12 1 0.45498588 0.62887944 0.07426747 1 0.071364 0 0.092137 0.108574 0 1.003024 0 +H H13 1 0.58040256 0.61343103 0.07428703 1 0.077896 0 0.092488 0.109078 0 1.001596 0 +H H14 1 0.45480883 0.63152217 0.92855246 1 0.058286 0 0.099764 0.106648 0 0.96458 0 +H H15 1 0.58077888 0.61609656 0.92856868 1 0.05515 0 0.099736 0.106457 0 0.965491 0 +H H16 1 0.38311258 0.22704712 0.41157974 1 0.118184 0 0.110916 0.135522 0 0.98865 0 +H H17 1 0.62295304 0.22241832 0.58161533 1 0.109899 0 0.110149 0.134546 0 0.990102 0 +H H18 1 0.85560392 0.44395053 0.27155426 1 0.0795 0 0.105992 0.107025 0 0.985211 0 +H H19 1 0.84264515 0.33648373 0.31658736 1 0.049543 0 0.1112 0.114302 0 0.970789 0 +H H20 1 0.94908988 0.36364531 0.25919220 1 0.070909 0 0.11829 0.127191 0 0.959988 0 +H H21 1 0.14336003 0.55124515 0.27000401 1 0.052059 0 0.106769 0.108114 0 0.984289 0 +H H22 1 0.15642687 0.65985172 0.31238977 1 0.051181 0 0.109879 0.111553 0 0.97282 0 +H H23 1 0.04961973 0.63112863 0.25591464 1 0.091099 0 0.117226 0.125474 0 0.960504 0 +H H24 1 0.45713355 0.01631403 0.30104786 1 0.049479 0 0.089029 0.085847 0 1.011426 0 +H H25 1 0.39209982 0.11685780 0.28547844 1 0.044622 0 0.09334 0.089717 0 0.994562 0 +H H26 1 0.32959636 0.01391787 0.28340019 1 0.054914 0 0.105695 0.110994 0 0.972351 0 +H H27 1 0.54394357 0.01019726 0.68811108 1 0.025079 0 0.089571 0.086502 0 1.010636 0 +H H28 1 0.61106227 0.10905644 0.70572359 1 0.035856 0 0.093073 0.088084 0 0.995534 0 +H H29 1 0.67144547 0.00492133 0.70552785 1 0.055867 0 0.106767 0.112665 0 0.970429 0 +C C30 1 0.50321093 0.33226701 0.49833891 1 1.535718 0 0.214117 0.593661 0 4.162027 0 +C C31 1 0.51288267 0.58981962 0.95275811 1 -0.095133 0 -0.154557 -0.191207 0 3.836827 0 +C C32 1 0.51284009 0.58855076 0.04875231 1 0.001307 0 -0.164659 -0.190404 0 3.847146 0 +C C33 1 0.49943928 0.49628174 0.82820401 1 -0.483379 0 -0.035968 -0.056898 0 4.024019 0 +C C34 1 0.49910513 0.49406596 0.17275592 1 -0.337461 0 -0.05655 -0.066297 0 4.138188 0 +C C35 1 0.49975110 0.49780964 0.24819510 1 0.177009 0 -0.043653 -0.16436 0 3.953522 0 +C C36 1 0.43507513 0.09862656 0.44659626 1 0.415534 0 0.078378 0.219464 0 4.061339 0 +C C37 1 0.56756831 0.09603162 0.54440155 1 0.488732 0 0.077915 0.218442 0 4.05992 0 +C C38 1 0.43528263 0.18991403 0.44801610 1 0.031055 0 -0.097606 -0.220967 0 3.96442 0 +C C39 1 0.56978015 0.18733194 0.54460344 1 0.016002 0 -0.098815 -0.223506 0 3.96787 0 +C C40 1 0.50294762 0.23421194 0.49687293 1 0.016524 0 -0.01691 0.012477 0 4.00112 0 +C C41 1 0.50046749 0.05026144 0.49531671 1 0.024017 0 -0.028626 -0.130674 0 4.026681 0 +C C42 1 0.56814701 0.90377235 0.45246699 1 0.083505 0 0.019078 0.122799 0 4.01638 0 +C C43 1 0.42822974 0.90597901 0.53930730 1 -0.039518 0 0.017717 0.120923 0 4.0173 0 +C C44 1 0.50035483 0.50074011 0.33824141 1 1.641341 0 0.220276 0.671582 0 4.235545 0 +C C45 1 0.56904063 0.81258292 0.45417464 1 -0.004701 0 -0.093578 -0.1733 0 3.965289 0 +C C46 1 0.42596225 0.81474273 0.54007610 1 0.100684 0 -0.093143 -0.174498 0 3.966183 0 +C C47 1 0.49731108 0.76806271 0.49792732 1 -0.000265 0 -0.01361 0.008153 0 3.977875 0 +C C48 1 0.49875567 0.95323937 0.49545000 1 0.080523 0 -0.007828 -0.010274 0 3.973586 0 +C C49 1 0.89412444 0.45999941 0.43380169 1 0.474356 0 0.101238 0.191067 0 4.0408 0 +C C50 1 0.10618242 0.53890959 0.43254463 1 0.526244 0 0.101814 0.192596 0 4.038873 0 +C C51 1 0.79367668 0.46339823 0.43599263 1 0.540534 0 0.035726 -0.050536 0 3.911036 0 +C C52 1 0.20663205 0.53601066 0.43457850 1 0.546689 0 0.035558 -0.051112 0 3.912306 0 +C C53 1 0.79529553 0.54440439 0.55922838 1 0.533518 0 0.043404 0.008377 0 3.91733 0 +C C54 1 0.20643062 0.45731030 0.55934449 1 0.608733 0 0.043612 0.007392 0 3.916511 0 +C C55 1 0.89559246 0.54550479 0.55966229 1 0.11353 0 0.021816 0.075558 0 4.059592 0 +C C56 1 0.10613894 0.45579148 0.56004632 1 -0.007255 0 0.022314 0.077575 0 4.056653 0 +C C57 1 0.94744968 0.50147934 0.49770627 1 0.060812 0 -0.004223 -0.042672 0 3.971858 0 +C C58 1 0.05356559 0.49859007 0.49747189 1 0.13599 0 -0.003867 -0.043761 0 3.97225 0 +C C59 1 0.49749238 0.66980037 0.49970953 1 1.585455 0 0.214582 0.592182 0 4.168145 0 +C C60 1 0.50020040 0.49937680 0.66226520 1 1.657564 0 0.219021 0.672687 0 4.240635 0 +C C61 1 0.39929133 0.46049485 0.04662778 1 0.257093 0 0.075177 0.256243 0 3.644447 0 +C C62 1 0.58556819 0.43767860 0.04677066 1 0.258938 0 0.07456 0.255711 0 3.643786 0 +C C63 1 0.58143054 0.43632932 0.95072054 1 -0.055568 0 -0.160589 -0.296458 0 3.830142 0 +C C64 1 0.40302490 0.45775725 0.95065598 1 -0.0445 0 -0.161931 -0.300192 0 3.834563 0 +C C65 1 0.49991509 0.49752259 0.75254376 1 0.186975 0 -0.051158 -0.19228 0 3.976975 0 +C C66 1 0.49894555 0.49335147 0.08278246 1 0.08682 0 -0.002641 0.036967 0 3.84582 0 +C C67 1 0.49913308 0.49578759 0.91861764 1 0.157349 0 0.002582 0.209747 0 3.889005 0 +C C68 1 0.89384374 0.38894408 0.30127001 1 0.38619 0 -0.123417 -0.174258 0 3.882601 0 +C C69 1 0.10523936 0.60692231 0.29844383 1 0.390251 0 -0.123874 -0.173216 0 3.88347 0 +C C70 1 0.38854833 0.05045366 0.31247711 1 0.392949 0 -0.137523 -0.160549 0 3.9312 0 +C C71 1 0.61321891 0.04331402 0.67734876 1 0.434473 0 -0.137632 -0.16011 0 3.929969 0 +N N72 1 0.74719669 0.50376672 0.49836638 1 -1.262524 0 -0.316885 -0.145255 0 3.588431 0 +N N73 1 0.25381470 0.49712053 0.49763595 1 -1.237064 0 -0.316946 -0.144742 0 3.590647 0 +Cl Cl74 1 0.95286935 0.60471776 0.63632311 1 -0.181733 0 0.00425 -0.05877 0 1.48733 0 +Cl Cl75 1 0.04974801 0.39768169 0.63788097 1 -0.177331 0 0.00517 -0.057731 0 1.486099 0 +Cl Cl76 1 0.36293909 0.35669754 0.08778575 1 -0.197308 0 -0.044875 -0.128788 0 1.443516 0 +Cl Cl77 1 0.59051326 0.32861798 0.08755417 1 -0.193974 0 -0.043709 -0.127237 0 1.44222 0 +Cl Cl78 1 0.69712620 0.48868304 0.08042587 1 -0.223023 0 -0.041595 -0.139489 0 1.377531 0 +Cl Cl79 1 0.30639333 0.53687726 0.07952077 1 -0.224734 0 -0.04284 -0.140932 0 1.377867 0 +Cl Cl80 1 0.65512262 0.95754022 0.39438975 1 -0.213981 0 -0.023972 -0.09754 0 1.451972 0 +Cl Cl81 1 0.34192130 0.96255993 0.59564989 1 -0.213549 0 -0.022115 -0.094893 0 1.452767 0 +O O82 1 0.42570162 0.37072552 0.47671481 1 -1.169447 0 -0.319055 -0.545145 0 2.319023 0 +O O83 1 0.58059343 0.37009395 0.52113736 1 -1.166594 0 -0.320684 -0.545593 0 2.305536 0 +O O84 1 0.42243719 0.52427186 0.37311713 1 -1.149862 0 -0.311077 -0.541808 0 2.259268 0 +O O85 1 0.57879916 0.47946131 0.37379898 1 -1.151726 0 -0.309311 -0.539349 0 2.261609 0 +O O86 1 0.41978206 0.63190788 0.52096483 1 -1.158214 0 -0.318101 -0.541711 0 2.303275 0 +O O87 1 0.57570792 0.63193905 0.47970104 1 -1.158515 0 -0.317735 -0.543074 0 2.31704 0 +O O88 1 0.42216887 0.47752895 0.62637782 1 -1.151355 0 -0.311231 -0.542826 0 2.258656 0 +O O89 1 0.57828899 0.52265659 0.62756395 1 -1.152077 0 -0.31139 -0.542216 0 2.254477 0 +O O90 1 0.94493442 0.41811251 0.37413640 1 -1.069733 0 -0.176001 -0.145004 0 2.591888 0 +O O91 1 0.05477814 0.57950443 0.37212740 1 -1.070013 0 -0.176785 -0.146082 0 2.590308 0 +O O92 1 0.36767508 0.05340849 0.39999312 1 -1.084205 0 -0.217855 -0.206797 0 2.52819 0 +O O93 1 0.63403365 0.04829025 0.58990255 1 -1.088525 0 -0.216894 -0.206411 0 2.528287 0 diff --git a/qmof_database/relaxed_structures/qmof-d1c7a8a.cif b/qmof_database/relaxed_structures/qmof-d1c7a8a.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef3a61298adf710d672af8b4a30ce07d3dcac80a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d1c7a8a.cif @@ -0,0 +1,147 @@ +# generated using pymatgen +data_CoH20C19N2O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.28470517 +_cell_length_b 10.70416384 +_cell_length_c 13.14400000 +_cell_angle_alpha 71.84724008 +_cell_angle_beta 80.47117982 +_cell_angle_gamma 84.24959548 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH20C19N2O9 +_chemical_formula_sum 'Co2 H40 C38 N4 O18' +_cell_volume 959.18296229 +_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_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 0.55368251 0.12208755 0.29894812 1 0.996618 2.883882 1.946241 2.609 0.961184 2.866946 2.328396 2.667 1.02685 2.899095 2.268571 2.732 1.287662 2.626193 0.660546 0.906634 2.8409 2.380209 2.609 +Co Co1 1 0.44631406 0.87792418 0.70105637 1 0.996826 2.883896 1.945989 2.609 0.961307 2.866962 2.32817 2.667 1.026976 2.899113 2.268333 2.732 1.287775 2.626207 0.660539 0.906697 2.840957 2.380063 2.609 +H H2 1 0.33190799 0.08515698 0.49105599 1 0.43831 0.000221 0.857491 0.001 0.409666 0.00051 0.918282 0.001 0.420932 0.000289 0.902213 0.001 0.663855 0.001169 0.300213 0.401241 0.000715 0.930174 0.002 +H H3 1 0.66809262 0.91485672 0.50894687 1 0.438206 0.000221 0.857796 0.001 0.409629 0.00051 0.918383 0.001 0.420898 0.000289 0.902309 0.001 0.663991 0.001169 0.300173 0.401201 0.000715 0.930282 0.002 +H H4 1 0.19881398 0.10420753 0.39665408 1 0.415505 -0.000212 0.895304 0.0 0.383465 0.000149 0.962719 0.0 0.394636 -2.5e-05 0.946897 0.0 0.64667 0.000463 0.2883 0.375713 0.000331 0.973501 0.001 +H H5 1 0.80117871 0.89580026 0.60334948 1 0.415409 -0.000212 0.895457 0.0 0.383391 0.000149 0.962829 0.0 0.394562 -2.5e-05 0.947008 0.0 0.646696 0.000463 0.288288 0.375639 0.000331 0.973613 0.001 +H H6 1 0.81489116 0.04673691 0.18675439 1 0.403226 -0.000507 0.91519 0.0 0.369859 0.000182 0.986301 0.001 0.381247 5.7e-05 0.970131 0.001 0.637028 0.000257 0.279158 0.361909 0.000289 0.997462 0.001 +H H7 1 0.18510578 0.95326990 0.81324294 1 0.403224 -0.000507 0.915134 0.0 0.369909 0.000181 0.986209 0.001 0.381296 5.7e-05 0.970042 0.001 0.636987 0.000257 0.279185 0.361958 0.000289 0.997371 0.001 +H H8 1 0.89613605 0.13796219 0.23882809 1 0.405353 -0.000845 0.895723 -0.001 0.374632 -0.000123 0.968069 0.0 0.38615 -0.000246 0.95163 0.0 0.617155 6.4e-05 0.281545 0.366466 2.7e-05 0.979559 0.0 +H H9 1 0.10384557 0.86204462 0.76117293 1 0.405346 -0.000844 0.89566 -0.001 0.374564 -0.000123 0.968138 0.0 0.386082 -0.000245 0.951699 0.0 0.617067 6.5e-05 0.281545 0.366396 2.7e-05 0.979628 0.0 +H H10 1 0.36112531 0.87656462 0.31586436 1 0.092001 0.000378 0.962728 0.001 0.09503 0.000314 1.034798 0.001 0.098453 0.000203 1.031504 0.001 0.130471 0.001515 0.117157 0.092107 0.000422 1.037838 0.001 +H H11 1 0.63886333 0.12342249 0.68414406 1 0.092045 0.000379 0.96268 0.001 0.095062 0.000314 1.034774 0.001 0.098493 0.000203 1.031487 0.001 0.130605 0.001516 0.117208 0.092138 0.000422 1.037812 0.001 +H H12 1 0.18595680 0.79507087 0.20459044 1 0.099285 0.000245 0.950891 0.0 0.108631 0.000333 1.013365 0.0 0.111628 0.000236 1.011885 0.0 0.063493 0.001011 0.104899 0.106425 0.000394 1.014582 0.0 +H H13 1 0.81408604 0.20489853 0.79539924 1 0.099277 0.000245 0.950966 0.0 0.108607 0.000333 1.013435 0.0 0.111605 0.000236 1.01195 0.0 0.063617 0.001011 0.104919 0.106398 0.000394 1.014659 0.0 +H H14 1 0.14280950 0.93772112 0.01640106 1 0.115165 3.7e-05 0.939498 0.001 0.128591 -0.00015 0.995736 0.0 0.132216 -0.000115 0.992752 0.0 0.070671 -9.1e-05 0.108636 0.12573 -0.000234 0.998499 0.0 +H H15 1 0.85723350 0.06226501 0.98359349 1 0.115139 3.7e-05 0.939549 0.001 0.128505 -0.00015 0.995845 0.0 0.132129 -0.000116 0.992864 0.0 0.070603 -9.1e-05 0.108608 0.125649 -0.000234 0.998602 0.0 +H H16 1 0.46171564 0.22480951 0.06824049 1 0.085131 0.000139 0.96879 0.001 0.09324 9.2e-05 1.035813 0.001 0.095331 2.3e-05 1.034568 0.001 0.075127 0.001659 0.114137 0.091749 0.000127 1.036959 0.001 +H H17 1 0.53827484 0.77519041 0.93178049 1 0.085032 0.000138 0.968945 0.001 0.093136 9.1e-05 1.035956 0.001 0.09523 2.2e-05 1.034712 0.001 0.075023 0.001655 0.114084 0.091642 0.000126 1.037117 0.001 +H H18 1 0.72600423 0.38074523 0.21574161 1 0.089032 0.00053 0.951008 0.001 0.093731 0.000481 1.020327 0.001 0.096659 0.000343 1.017566 0.001 0.124297 0.001779 0.114488 0.091436 0.000614 1.022658 0.001 +H H19 1 0.27397404 0.61926945 0.78424859 1 0.088896 0.00053 0.951153 0.001 0.093443 0.00048 1.020657 0.001 0.096344 0.000342 1.01789 0.001 0.124366 0.001777 0.114456 0.091158 0.000614 1.022962 0.001 +H H20 1 0.64655892 0.61568400 0.11517169 1 0.115611 0.00025 0.987165 0.0 0.122259 0.000308 1.048265 0.0 0.126329 0.000221 1.045989 0.0 0.140858 0.000919 0.105874 0.119241 0.000412 1.050198 0.001 +H H21 1 0.35341781 0.38433266 0.88480065 1 0.115546 0.000249 0.987188 0.0 0.122189 0.000308 1.048291 0.0 0.12626 0.000221 1.046001 0.0 0.141284 0.000919 0.105852 0.119173 0.000412 1.050241 0.001 +H H22 1 0.32804828 0.67704723 0.06205115 1 0.11093 8.9e-05 0.94855 0.001 0.122729 -0.000117 1.008928 0.0 0.125791 -8.5e-05 1.006426 0.0 0.077547 -0.000127 0.109997 0.120578 -0.000237 1.010812 0.0 +H H23 1 0.67192388 0.32293693 0.93791464 1 0.110954 9e-05 0.948282 0.001 0.122563 -0.000117 1.008893 0.0 0.125616 -8.5e-05 1.006414 0.0 0.077751 -0.000126 0.109946 0.120417 -0.000236 1.01077 0.0 +H H24 1 0.18781917 0.27458155 0.22644706 1 0.107266 0.000303 0.95767 0.001 0.111421 0.000275 1.023862 0.001 0.114936 0.000149 1.021016 0.001 0.109845 0.001864 0.119658 0.108554 0.000397 1.02656 0.001 +H H25 1 0.81216171 0.72541640 0.77355628 1 0.10714 0.000304 0.957773 0.001 0.111313 0.000276 1.02389 0.001 0.114822 0.000149 1.021046 0.001 0.109938 0.001866 0.119619 0.10845 0.000398 1.02658 0.001 +H H26 1 0.93362490 0.12504392 0.57052711 1 0.111753 -0.000144 0.917967 0.0 0.121143 9.5e-05 0.981309 0.0 0.123278 6.9e-05 0.979934 0.0 0.120543 0.000401 0.117904 0.119436 0.000137 0.98285 0.0 +H H27 1 0.06636705 0.87495501 0.42947877 1 0.111799 -0.000145 0.918001 0.0 0.121194 9.6e-05 0.981336 0.0 0.123331 6.9e-05 0.979956 0.0 0.120633 0.000401 0.117919 0.119482 0.000137 0.982886 0.0 +H H28 1 0.05747852 0.25781596 0.47619403 1 0.076896 -3.2e-05 0.97959 0.0 0.085069 8.3e-05 1.05096 0.0 0.08621 4.1e-05 1.051038 0.0 0.066568 0.000434 0.105153 0.084389 0.00017 1.050847 0.0 +H H29 1 0.94253071 0.74217509 0.52381074 1 0.076907 -3.2e-05 0.979589 0.0 0.085126 8.3e-05 1.050884 0.0 0.086266 4.1e-05 1.05096 0.0 0.066816 0.000433 0.105164 0.084443 0.00017 1.050773 0.0 +H 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2.569851 0.0 +O O94 1 0.80033493 0.88805343 0.22082228 1 -0.652451 7.4e-05 2.08247 0.001 -0.586564 0.000398 2.307983 0.002 -0.614238 2.9e-05 2.299213 0.001 -1.206894 0.002446 -0.31286 -0.566387 0.000813 2.313183 0.002 +O O95 1 0.19966625 0.11195239 0.77917492 1 -0.652467 7.5e-05 2.082242 0.001 -0.586684 0.000398 2.307849 0.002 -0.614354 3e-05 2.299081 0.001 -1.206918 0.002445 -0.312935 -0.56651 0.000813 2.313043 0.002 +O O96 1 0.66495325 0.92589267 0.37545875 1 -0.633439 0.028895 2.094612 0.052 -0.581935 0.022677 2.351889 0.038 -0.613853 0.017264 2.341318 0.03 -1.176504 0.055506 -0.302482 -0.557003 0.028783 2.357931 0.047 +O O97 1 0.33507974 0.07411611 0.62454391 1 -0.633476 0.028903 2.094684 0.052 -0.581767 0.022682 2.351829 0.038 -0.613689 0.017267 2.341273 0.03 -1.17618 0.055513 -0.302439 -0.55684 0.028786 2.357877 0.047 +O O98 1 0.32895107 0.08554191 0.41537752 1 -0.820294 0.036891 1.985392 0.064 -0.786163 0.032166 2.211543 0.051 -0.816265 0.024637 2.176886 0.039 -1.267757 0.078123 -0.574902 -0.759973 0.040284 2.235198 0.063 +O O99 1 0.67104683 0.91447080 0.58462432 1 -0.820191 0.036884 1.985761 0.064 -0.786083 0.032161 2.211659 0.051 -0.816163 0.024633 2.176957 0.039 -1.268018 0.078133 -0.574886 -0.759897 0.04028 2.235329 0.063 +O O100 1 0.80952639 0.14167759 0.18618242 1 -0.827958 0.03245 1.889053 0.054 -0.798019 0.02787 2.091756 0.043 -0.825618 0.021349 2.059398 0.033 -1.245629 0.066341 -0.593153 -0.774509 0.034468 2.113465 0.052 +O O101 1 0.19046381 0.85832626 0.81381705 1 -0.827949 0.032449 1.888882 0.054 -0.797981 0.027869 2.091778 0.043 -0.825582 0.021347 2.059418 0.033 -1.245507 0.066348 -0.593186 -0.774473 0.034469 2.113495 0.052 diff --git a/qmof_database/relaxed_structures/qmof-d3b4687.cif b/qmof_database/relaxed_structures/qmof-d3b4687.cif new file mode 100644 index 0000000000000000000000000000000000000000..bcaec4079c2da40913c680b0a7ae53e6d5656b8b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d3b4687.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_NaH7C5O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.24855645 +_cell_length_b 6.90987973 +_cell_length_c 18.54565483 +_cell_angle_alpha 90.00268111 +_cell_angle_beta 90.00126132 +_cell_angle_gamma 110.28858944 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH7C5O4 +_chemical_formula_sum 'Na4 H28 C20 O16' +_cell_volume 630.86426525 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Na Na0 1 0.21236094 0.71758336 0.54767414 1 0 0.906549 0 0.357976 0 0 0.858984 0 0.509943 0 0 0.870347 0 0.488004 0 0 0.67403 0.850525 0 0.525729 0 +Na Na1 1 0.28765771 0.78242398 0.04767871 1 0 0.906507 0 0.357956 0 0 0.85891 0 0.509937 0 0 0.870307 0 0.487978 0 0 0.673986 0.850456 0 0.52573 0 +Na Na2 1 0.78768015 0.28241102 0.45232245 1 0 0.906511 0 0.357977 0 0 0.858926 0 0.509985 0 0 0.870313 0 0.488017 0 0 0.674036 0.850471 0 0.525768 0 +Na Na3 1 0.71232991 0.21759613 0.95231949 1 0 0.906526 0 0.357951 0 0 0.858876 0 0.510012 0 0 0.870286 0 0.488022 0 0 0.673985 0.850427 0 0.525807 0 +H H4 1 0.04196883 0.78996184 0.72709029 1 0 0.110311 0 0.950156 0 0 0.123826 0 1.012078 0 0 0.126346 0 1.010925 0 0 0.10494 0.121998 0 1.013032 0 +H H5 1 0.45800911 0.71002915 0.22708246 1 0 0.110243 0 0.950306 0 0 0.123769 0 1.012196 0 0 0.126288 0 1.011048 0 0 0.104855 0.121934 0 1.013142 0 +H H6 1 0.95806140 0.21000329 0.27291169 1 0 0.110391 0 0.950251 0 0 0.123951 0 1.012043 0 0 0.12647 0 1.01089 0 0 0.10496 0.12212 0 1.012982 0 +H H7 1 0.54193482 0.28999161 0.77291466 1 0 0.110355 0 0.9503 0 0 0.123937 0 1.012074 0 0 0.126455 0 1.010923 0 0 0.104952 0.122106 0 1.013019 0 +H H8 1 0.79754301 0.54623079 0.72844263 1 0 0.106718 0 0.940497 0 0 0.124865 0 0.997145 0 0 0.126803 0 0.996657 0 0 0.108377 0.123418 0 0.99767 0 +H H9 1 0.70245001 0.95375414 0.22844632 1 0 0.106683 0 0.940472 0 0 0.124737 0 0.997208 0 0 0.126686 0 0.996706 0 0 0.108303 0.123279 0 0.99774 0 +H H10 1 0.20247172 0.45374405 0.27156258 1 0 0.106824 0 0.94041 0 0 0.124884 0 0.99712 0 0 0.12681 0 0.99665 0 0 0.108358 0.12343 0 0.997649 0 +H H11 1 0.29751033 0.04626450 0.77155781 1 0 0.106638 0 0.940606 0 0 0.124764 0 0.997247 0 0 0.126683 0 0.996778 0 0 0.10829 0.123309 0 0.997775 0 +H H12 1 0.48908787 0.66252112 0.80590992 1 0 0.068934 0 0.932618 0 0 0.089357 0 0.990472 0 0 0.089714 0 0.991415 0 0 0.093427 0.08904 0 0.989866 0 +H H13 1 0.01089693 0.83745313 0.30591701 1 0 0.068935 0 0.932545 0 0 0.089285 0 0.990499 0 0 0.089649 0 0.991452 0 0 0.093432 0.088968 0 0.989894 0 +H H14 1 0.51094427 0.33746975 0.19408990 1 0 0.068951 0 0.932502 0 0 0.089318 0 0.990433 0 0 0.089669 0 0.99138 0 0 0.093391 0.08898 0 0.989854 0 +H H15 1 0.98905749 0.16252899 0.69407579 1 0 0.068871 0 0.932418 0 0 0.089274 0 0.990378 0 0 0.089631 0 0.991336 0 0 0.093366 0.088958 0 0.989773 0 +H H16 1 0.70971577 0.91973839 0.80062830 1 0 0.071827 0 0.953626 0 0 0.087336 0 1.019546 0 0 0.088498 0 1.019739 0 0 0.093886 0.08642 0 1.019572 0 +H H17 1 0.79023763 0.58023433 0.30062492 1 0 0.071733 0 0.953581 0 0 0.087275 0 1.019473 0 0 0.088444 0 1.019675 0 0 0.093826 0.086356 0 1.019497 0 +H H18 1 0.29030297 0.08024723 0.19936504 1 0 0.071829 0 0.953675 0 0 0.087329 0 1.019618 0 0 0.08849 0 1.019804 0 0 0.093881 0.08641 0 1.019638 0 +H H19 1 0.20969877 0.41975585 0.69936465 1 0 0.071795 0 0.953591 0 0 0.087317 0 1.01955 0 0 0.088484 0 1.01975 0 0 0.09387 0.086399 0 1.019575 0 +H H20 1 0.87532434 0.56696393 0.86270515 1 0 0.105471 0 0.967614 0 0 0.11725 0 1.035552 0 0 0.120356 0 1.033662 0 0 0.103812 0.114998 0 1.03702 0 +H H21 1 0.62466612 0.93303995 0.36270761 1 0 0.105589 0 0.967439 0 0 0.117369 0 1.035341 0 0 0.120478 0 1.033457 0 0 0.103854 0.115141 0 1.036793 0 +H H22 1 0.12469988 0.43304160 0.13730060 1 0 0.105493 0 0.967566 0 0 0.117262 0 1.03548 0 0 0.120387 0 1.03356 0 0 0.103795 0.115 0 1.036964 0 +H H23 1 0.37531877 0.06695739 0.63729760 1 0 0.105506 0 0.967576 0 0 0.117258 0 1.035488 0 0 0.120367 0 1.033585 0 0 0.1038 0.115001 0 1.036968 0 +H H24 1 0.07884911 0.82597985 0.86245584 1 0 0.104353 0 0.930529 0 0 0.121918 0 0.988977 0 0 0.123912 0 0.988223 0 0 0.109564 0.120417 0 0.989664 0 +H H25 1 0.42113409 0.67402180 0.36245203 1 0 0.104428 0 0.930614 0 0 0.121963 0 0.989065 0 0 0.123962 0 0.988307 0 0 0.109561 0.120458 0 0.989759 0 +H H26 1 0.92117592 0.17402270 0.13754614 1 0 0.104383 0 0.930476 0 0 0.121897 0 0.988958 0 0 0.123881 0 0.98822 0 0 0.109553 0.120424 0 0.989613 0 +H H27 1 0.57884668 0.32597985 0.63755803 1 0 0.104452 0 0.930445 0 0 0.121939 0 0.988921 0 0 0.123921 0 0.988182 0 0 0.109557 0.120458 0 0.989587 0 +H H28 1 0.74909236 0.79951639 0.55318549 1 0 0.382192 0 0.936341 0 0 0.348457 0 1.019498 0 0 0.363029 0 0.999825 0 0 0.290084 0.338325 0 1.02942 0 +H H29 1 0.75089262 0.70042617 0.05319063 1 0 0.382058 0 0.936706 0 0 0.348333 0 1.019825 0 0 0.3629 0 1.000034 0 0 0.290171 0.338207 0 1.029739 0 +H H30 1 0.25096295 0.20048027 0.44681487 1 0 0.382052 0 0.936836 0 0 0.348283 0 1.020046 0 0 0.362856 0 1.000154 0 0 0.290013 0.338149 0 1.029966 0 +H H31 1 0.24907588 0.29957330 0.94681296 1 0 0.382021 0 0.936787 0 0 0.348291 0 1.019923 0 0 0.36286 0 1.000108 0 0 0.290124 0.338161 0 1.029838 0 +C C32 1 0.69551862 0.75629759 0.66240514 1 0 0.725336 0 3.772776 0 0 0.68206 0 4.071511 0 0 0.714066 0 4.063768 0 0 0.232684 0.6603 0 4.076201 0 +C C33 1 0.80446485 0.74368363 0.16240220 1 0 0.725631 0 3.772539 0 0 0.682084 0 4.071654 0 0 0.714092 0 4.0639 0 0 0.232685 0.660316 0 4.076341 0 +C C34 1 0.30452284 0.24367720 0.33759576 1 0 0.725854 0 3.772358 0 0 0.682427 0 4.071292 0 0 0.714401 0 4.063586 0 0 0.232872 0.660659 0 4.075978 0 +C C35 1 0.19548160 0.25633877 0.83759600 1 0 0.725821 0 3.772083 0 0 0.682354 0 4.071098 0 0 0.714357 0 4.063346 0 0 0.232848 0.660585 0 4.075784 0 +C C36 1 0.82111364 0.71112095 0.73061046 1 0 -0.279473 0 3.672655 0 0 -0.316813 0 3.919666 0 0 -0.323741 0 3.929671 0 0 -0.160419 -0.312004 0 3.912713 0 +C C37 1 0.67886314 0.78885922 0.23061050 1 0 -0.279488 0 3.672633 0 0 -0.316656 0 3.91961 0 0 -0.323586 0 3.929641 0 0 -0.160219 -0.311811 0 3.912613 0 +C C38 1 0.17891474 0.28885464 0.26939206 1 0 -0.279874 0 3.672906 0 0 -0.317074 0 3.919877 0 0 -0.323988 0 3.929892 0 0 -0.160334 -0.312233 0 3.912883 0 +C C39 1 0.32108046 0.21115548 0.76938985 1 0 -0.279682 0 3.672652 0 0 -0.316938 0 3.91968 0 0 -0.323848 0 3.929701 0 0 -0.160284 -0.312096 0 3.912693 0 +C C40 1 0.70424946 0.75950249 0.80083077 1 0 -0.058525 0 3.700115 0 0 -0.105055 0 3.963556 0 0 -0.104597 0 3.977859 0 0 -0.166643 -0.105135 0 3.953581 0 +C C41 1 0.79572174 0.74047729 0.30083549 1 0 -0.058321 0 3.699856 0 0 -0.104853 0 3.963235 0 0 -0.104427 0 3.977588 0 0 -0.166583 -0.104941 0 3.953252 0 +C C42 1 0.29577627 0.24048653 0.19916797 1 0 -0.058428 0 3.700225 0 0 -0.104941 0 3.963542 0 0 -0.104482 0 3.977851 0 0 -0.166612 -0.105018 0 3.953562 0 +C C43 1 0.20422360 0.25951640 0.69916271 1 0 -0.058243 0 3.699679 0 0 -0.104915 0 3.963164 0 0 -0.104491 0 3.977509 0 0 -0.166579 -0.105003 0 3.953183 0 +C C44 1 0.86448810 0.72283895 0.86477667 1 0 -0.283987 0 3.680856 0 0 -0.322539 0 3.931612 0 0 -0.329252 0 3.94061 0 0 -0.163001 -0.317843 0 3.925399 0 +C C45 1 0.63549647 0.77716222 0.36478262 1 0 -0.284293 0 3.680918 0 0 -0.32276 0 3.931551 0 0 -0.329474 0 3.940564 0 0 -0.163059 -0.318093 0 3.925335 0 +C C46 1 0.13553612 0.27716657 0.13522423 1 0 -0.284082 0 3.680839 0 0 -0.322528 0 3.931506 0 0 -0.329242 0 3.94047 0 0 -0.163024 -0.317854 0 3.925296 0 +C C47 1 0.36448258 0.22283481 0.63522097 1 0 -0.284249 0 3.680772 0 0 -0.322562 0 3.931372 0 0 -0.329249 0 3.940348 0 0 -0.16299 -0.317884 0 3.925169 0 +C C48 1 0.76151764 0.75297976 0.93856764 1 0 0.738942 0 3.803172 0 0 0.695711 0 4.103054 0 0 0.728657 0 4.093601 0 0 0.22788 0.673304 0 4.108863 0 +C C49 1 0.73851827 0.74701463 0.43856584 1 0 0.738923 0 3.80347 0 0 0.695684 0 4.103319 0 0 0.728627 0 4.093868 0 0 0.227804 0.673278 0 4.109134 0 +C C50 1 0.23851276 0.24703213 0.06143218 1 0 0.738751 0 3.803314 0 0 0.695492 0 4.103193 0 0 0.728436 0 4.09374 0 0 0.227745 0.673089 0 4.109005 0 +C C51 1 0.26149782 0.25298442 0.56143182 1 0 0.738852 0 3.803227 0 0 0.695525 0 4.103144 0 0 0.728464 0 4.093697 0 0 0.227736 0.673117 0 4.108958 0 +O O52 1 0.84955139 0.77347885 0.60477795 1 0 -0.650943 0 2.094924 0 0 -0.598935 0 2.33356 0 0 -0.62291 0 2.315816 0 0 -0.396661 -0.582197 0 2.343041 0 +O O53 1 0.65042868 0.72642913 0.10477273 1 0 -0.650871 0 2.095163 0 0 -0.598729 0 2.333842 0 0 -0.62274 0 2.3161 0 0 -0.396756 -0.582 0 2.343326 0 +O O54 1 0.15049349 0.22650518 0.39522348 1 0 -0.650921 0 2.095197 0 0 -0.598823 0 2.33387 0 0 -0.622816 0 2.316066 0 0 -0.396627 -0.582086 0 2.343348 0 +O O55 1 0.34952640 0.27356509 0.89522493 1 0 -0.65088 0 2.095347 0 0 -0.598724 0 2.333915 0 0 -0.622748 0 2.316173 0 0 -0.396666 -0.581981 0 2.343392 0 +O O56 1 0.46638391 0.77125422 0.65980937 1 0 -0.632473 0 1.92177 0 0 -0.587178 0 2.149177 0 0 -0.607709 0 2.139001 0 0 -0.346497 -0.573072 0 2.155906 0 +O O57 1 0.03363904 0.72879598 0.15981866 1 0 -0.632618 0 1.921742 0 0 -0.587265 0 2.149348 0 0 -0.607778 0 2.139132 0 0 -0.346461 -0.573171 0 2.156089 0 +O O58 1 0.53365721 0.22871452 0.34018452 1 0 -0.632723 0 1.92149 0 0 -0.58744 0 2.149067 0 0 -0.607953 0 2.138887 0 0 -0.346714 -0.573351 0 2.155827 0 +O O59 1 0.96631966 0.27125423 0.84017846 1 0 -0.632671 0 1.921287 0 0 -0.587353 0 2.148842 0 0 -0.607849 0 2.138611 0 0 -0.346604 -0.573278 0 2.155632 0 +O O60 1 0.85244064 0.67058865 0.99141133 1 0 -0.696881 0 2.011476 0 0 -0.645976 0 2.24815 0 0 -0.66947 0 2.231149 0 0 -0.384751 -0.629636 0 2.257953 0 +O O61 1 0.64753511 0.82940924 0.49140728 1 0 -0.696979 0 2.011196 0 0 -0.646085 0 2.247868 0 0 -0.669575 0 2.230905 0 0 -0.384772 -0.629742 0 2.257669 0 +O O62 1 0.14754217 0.32942367 0.00859334 1 0 -0.696921 0 2.011496 0 0 -0.646016 0 2.248185 0 0 -0.669514 0 2.231175 0 0 -0.384751 -0.62968 0 2.257992 0 +O O63 1 0.35250883 0.17059284 0.50859470 1 0 -0.69697 0 2.011387 0 0 -0.646026 0 2.248119 0 0 -0.669518 0 2.231075 0 0 -0.384677 -0.629679 0 2.257917 0 +O O64 1 0.60279745 0.85162798 0.94773752 1 0 -0.718344 0 1.88677 0 0 -0.673243 0 2.122094 0 0 -0.694036 0 2.108648 0 0 -0.420744 -0.658818 0 2.131024 0 +O O65 1 0.89721703 0.64838307 0.44773017 1 0 -0.718207 0 1.887225 0 0 -0.673098 0 2.12252 0 0 -0.693874 0 2.109062 0 0 -0.420607 -0.658676 0 2.131446 0 +O O66 1 0.39722869 0.14840328 0.05226283 1 0 -0.718109 0 1.886918 0 0 -0.67297 0 2.122192 0 0 -0.693759 0 2.108746 0 0 -0.420625 -0.658551 0 2.131122 0 +O O67 1 0.10280857 0.35162102 0.55226264 1 0 -0.718087 0 1.887053 0 0 -0.672983 0 2.122422 0 0 -0.693757 0 2.108971 0 0 -0.420634 -0.658561 0 2.131349 0 diff --git a/qmof_database/relaxed_structures/qmof-d587666.cif b/qmof_database/relaxed_structures/qmof-d587666.cif new file mode 100644 index 0000000000000000000000000000000000000000..60954c18e90eaa0abad10233277f555f0c56e62b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d587666.cif @@ -0,0 +1,121 @@ +# generated using pymatgen +data_NaH15C13(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.61808536 +_cell_length_b 10.11965824 +_cell_length_c 16.51234948 +_cell_angle_alpha 96.72529322 +_cell_angle_beta 104.63845120 +_cell_angle_gamma 72.95325201 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH15C13(NO3)2 +_chemical_formula_sum 'Na2 H30 C26 N4 O12' +_cell_volume 713.05507131 +_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 +Na Na0 1 0.99999597 0.00000372 0.99999981 1 0 0.924795 0 0.277062 0 0 0.881357 0 0.395974 0 0 0.894635 0 0.374005 0 0 0.628638 0.87128 0 0.412104 0 +Na Na1 1 0.00000374 0.49999934 0.00000167 1 0 0.899993 0 0.343902 0 0 0.855308 0 0.487857 0 0 0.864793 0 0.4669 0 0 0.623272 0.848017 0 0.50323 0 +H H2 1 0.35706196 0.63967456 0.61760996 1 0 0.106915 0 0.948404 0 0 0.117797 0 1.010648 0 0 0.120541 0 1.009734 0 0 0.107919 0.115881 0 1.011237 0 +H H3 1 0.64290479 0.36032568 0.38239051 1 0 0.106888 0 0.948406 0 0 0.117791 0 1.01062 0 0 0.12052 0 1.009721 0 0 0.107932 0.115878 0 1.011203 0 +H H4 1 0.23395738 0.71095122 0.75868528 1 0 0.082244 0 0.979319 0 0 0.091777 0 1.045825 0 0 0.095481 0 1.04271 0 0 0.098658 0.089116 0 1.048076 0 +H H5 1 0.76600944 0.28905901 0.24131467 1 0 0.082211 0 0.97939 0 0 0.091687 0 1.045953 0 0 0.095398 0 1.042829 0 0 0.098639 0.089029 0 1.048198 0 +H H6 1 0.27567599 0.59641609 0.19526694 1 0 0.405574 0 0.864907 0 0 0.379896 0 0.933061 0 0 0.391302 0 0.920238 0 0 0.308496 0.371768 0 0.942077 0 +H H7 1 0.72434274 0.40357991 0.80473744 1 0 0.40561 0 0.864852 0 0 0.37992 0 0.933021 0 0 0.391339 0 0.920181 0 0 0.308493 0.371798 0 0.942027 0 +H H8 1 0.57992293 0.50202237 0.11349014 1 0 0.413723 0 0.894974 0 0 0.385614 0 0.954944 0 0 0.396325 0 0.93928 0 0 0.287173 0.378041 0 0.965994 0 +H H9 1 0.42008888 0.49797892 0.88651347 1 0 0.413638 0 0.895082 0 0 0.3856 0 0.954949 0 0 0.396311 0 0.939286 0 0 0.287163 0.37803 0 0.965994 0 +H H10 1 0.45059749 0.64902169 0.07788040 1 0 0.417981 0 0.887597 0 0 0.390052 0 0.946249 0 0 0.400823 0 0.930403 0 0 0.28814 0.382452 0 0.957446 0 +H H11 1 0.54941321 0.35097825 0.92212009 1 0 0.41804 0 0.887517 0 0 0.390098 0 0.946183 0 0 0.40087 0 0.930335 0 0 0.288154 0.382495 0 0.957383 0 +H H12 1 0.62252954 0.05255366 0.77635859 1 0 0.09146 0 0.951416 0 0 0.100588 0 1.014534 0 0 0.105002 0 1.010767 0 0 0.101038 0.097322 0 1.017396 0 +H H13 1 0.37744293 0.94745316 0.22363290 1 0 0.091648 0 0.951546 0 0 0.100727 0 1.014674 0 0 0.105143 0 1.010916 0 0 0.101109 0.097468 0 1.017522 0 +H H14 1 0.49423146 0.76104868 0.97317976 1 0 0.410515 0 0.899385 0 0 0.380736 0 0.962584 0 0 0.390486 0 0.948226 0 0 0.294841 0.373914 0 0.972609 0 +H H15 1 0.50577633 0.23895458 0.02682191 1 0 0.410584 0 0.899308 0 0 0.380822 0 0.962468 0 0 0.390573 0 0.948111 0 0 0.294859 0.374004 0 0.972486 0 +H H16 1 0.64773678 0.80982877 0.06097959 1 0 0.429749 0 0.871508 0 0 0.401711 0 0.930199 0 0 0.412011 0 0.914909 0 0 0.298581 0.394442 0 0.940995 0 +H H17 1 0.35226522 0.19017779 0.93902195 1 0 0.429827 0 0.871411 0 0 0.401779 0 0.930117 0 0 0.41208 0 0.914827 0 0 0.298595 0.394508 0 0.940916 0 +H H18 1 0.74188347 0.98141619 0.63429645 1 0 0.103308 0 0.976385 0 0 0.10898 0 1.047171 0 0 0.111974 0 1.045525 0 0 0.103913 0.106789 0 1.048435 0 +H H19 1 0.25808946 0.01857853 0.36569494 1 0 0.103141 0 0.9764 0 0 0.108864 0 1.04715 0 0 0.111877 0 1.045462 0 0 0.103864 0.106673 0 1.048399 0 +H H20 1 0.91125878 0.28880724 0.12637052 1 0 0.433375 0 0.86519 0 0 0.401502 0 0.930547 0 0 0.411771 0 0.915479 0 0 0.295114 0.39415 0 0.941322 0 +H H21 1 0.08874735 0.71119626 0.87363234 1 0 0.433341 0 0.865246 0 0 0.401468 0 0.930601 0 0 0.411737 0 0.915533 0 0 0.295114 0.394111 0 0.941383 0 +H H22 1 0.05473572 0.41570194 0.16824018 1 0 0.418348 0 0.883575 0 0 0.386445 0 0.949312 0 0 0.396434 0 0.934786 0 0 0.296291 0.379382 0 0.959554 0 +H H23 1 0.94528444 0.58429600 0.83176425 1 0 0.4182 0 0.883738 0 0 0.386249 0 0.949572 0 0 0.39624 0 0.935041 0 0 0.296202 0.379184 0 0.959816 0 +H H24 1 0.03252946 0.91751228 0.42153587 1 0 0.105145 0 0.946579 0 0 0.110121 0 1.018279 0 0 0.113192 0 1.015452 0 0 0.107084 0.107914 0 1.02018 0 +H H25 1 0.96745559 0.08248651 0.57846081 1 0 0.105093 0 0.946545 0 0 0.110087 0 1.018227 0 0 0.113156 0 1.015403 0 0 0.10706 0.107881 0 1.020126 0 +H H26 1 0.22837289 0.80568199 0.29403370 1 0 0.108985 0 0.957285 0 0 0.122117 0 1.014185 0 0 0.124757 0 1.014059 0 0 0.103323 0.120333 0 1.014248 0 +H H27 1 0.77162192 0.19431873 0.70596635 1 0 0.109041 0 0.957295 0 0 0.122179 0 1.01419 0 0 0.124819 0 1.014061 0 0 0.103337 0.120396 0 1.014251 0 +H H28 1 0.94202094 0.44678937 0.31820569 1 0 0.105167 0 0.96846 0 0 0.11559 0 1.031812 0 0 0.118262 0 1.031382 0 0 0.101877 0.113817 0 1.031951 0 +H H29 1 0.05802761 0.55319751 0.68180252 1 0 0.105145 0 0.968613 0 0 0.115638 0 1.031865 0 0 0.118305 0 1.031436 0 0 0.101911 0.113864 0 1.032003 0 +H H30 1 0.73698396 0.56177854 0.44344998 1 0 0.104134 0 0.959215 0 0 0.108552 0 1.029612 0 0 0.111986 0 1.026573 0 0 0.107209 0.105961 0 1.031977 0 +H H31 1 0.26304570 0.43821407 0.55655590 1 0 0.104094 0 0.959288 0 0 0.1085 0 1.029721 0 0 0.111928 0 1.026686 0 0 0.107209 0.105908 0 1.032085 0 +C C32 1 0.55625014 0.80628142 0.61823391 1 0 0.172716 0 3.803387 0 0 0.178279 0 4.052108 0 0 0.180179 0 4.074844 0 0 0.0946 0.177364 0 4.036661 0 +C C33 1 0.44372586 0.19371061 0.38176123 1 0 0.172554 0 3.803352 0 0 0.177966 0 4.052309 0 0 0.179862 0 4.075047 0 0 0.094566 0.177049 0 4.036865 0 +C C34 1 0.40960440 0.73081490 0.65304125 1 0 -0.120941 0 3.705359 0 0 -0.146559 0 3.963754 0 0 -0.150498 0 3.984341 0 0 -0.083213 -0.144211 0 3.950047 0 +C C35 1 0.59037290 0.26918737 0.34695586 1 0 -0.12087 0 3.705196 0 0 -0.146467 0 3.963674 0 0 -0.150393 0 3.984247 0 0 -0.083225 -0.144121 0 3.94997 0 +C C36 1 0.34331711 0.77043369 0.73114757 1 0 -0.058793 0 3.761399 0 0 -0.082231 0 4.012034 0 0 -0.080958 0 4.031354 0 0 -0.086386 -0.083179 0 3.99924 0 +C C37 1 0.65665523 0.22956982 0.26884941 1 0 -0.05883 0 3.761706 0 0 -0.082228 0 4.012338 0 0 -0.08096 0 4.031652 0 0 -0.086375 -0.08319 0 3.999563 0 +C C38 1 0.42275671 0.88592134 0.77635898 1 0 -0.08529 0 3.751589 0 0 -0.062519 0 3.983852 0 0 -0.071133 0 4.00742 0 0 -0.024594 -0.056955 0 3.968154 0 +C C39 1 0.57722077 0.11408982 0.22363698 1 0 -0.085116 0 3.751525 0 0 -0.062304 0 3.983696 0 0 -0.070918 0 4.007274 0 0 -0.02454 -0.056736 0 3.968002 0 +C C40 1 0.56338350 0.96288226 0.74044808 1 0 -0.051223 0 3.746673 0 0 -0.076057 0 3.998238 0 0 -0.075829 0 4.018867 0 0 -0.082662 -0.076225 0 3.984308 0 +C C41 1 0.43659136 0.03711949 0.25954404 1 0 -0.051704 0 3.746775 0 0 -0.076511 0 3.99837 0 0 -0.076297 0 4.019009 0 0 -0.082739 -0.076679 0 3.984443 0 +C C42 1 0.62910919 0.92435542 0.66234141 1 0 -0.132777 0 3.724457 0 0 -0.150719 0 3.970666 0 0 -0.155552 0 3.994314 0 0 -0.085022 -0.147611 0 3.954724 0 +C C43 1 0.37086802 0.07564847 0.33765263 1 0 -0.132292 0 3.724271 0 0 -0.150218 0 3.970486 0 0 -0.155046 0 3.99414 0 0 -0.084936 -0.147102 0 3.954541 0 +C C44 1 0.36687625 0.92633304 0.86209692 1 0 0.674466 0 3.908348 0 0 0.624739 0 4.206435 0 0 0.658703 0 4.196227 0 0 0.209241 0.601781 0 4.21261 0 +C C45 1 0.63310505 0.07367499 0.13789973 1 0 0.674636 0 3.908243 0 0 0.624922 0 4.206301 0 0 0.658887 0 4.196086 0 0 0.209259 0.601956 0 4.212484 0 +C C46 1 0.87095002 0.74688688 0.43910350 1 0 0.122726 0 3.825691 0 0 0.126607 0 4.079126 0 0 0.121343 0 4.106168 0 0 0.075636 0.130125 0 4.060688 0 +C C47 1 0.12905089 0.25310674 0.56089850 1 0 0.122475 0 3.825976 0 0 0.126417 0 4.079343 0 0 0.121158 0 4.106375 0 0 0.075582 0.129938 0 4.060902 0 +C C48 1 0.01000226 0.81524650 0.39698399 1 0 -0.072766 0 3.714798 0 0 -0.097061 0 3.970926 0 0 -0.096635 0 3.99383 0 0 -0.074238 -0.097089 0 3.954998 0 +C C49 1 0.99000454 0.18475432 0.60301395 1 0 -0.07256 0 3.714938 0 0 -0.096899 0 3.971084 0 0 -0.096465 0 3.993986 0 0 -0.074212 -0.096931 0 3.95515 0 +C C50 1 0.11778915 0.75335039 0.32635456 1 0 -0.21155 0 3.749262 0 0 -0.228861 0 3.997222 0 0 -0.237745 0 4.020806 0 0 -0.10785 -0.222914 0 3.981105 0 +C C51 1 0.88221588 0.24664403 0.67364757 1 0 -0.211805 0 3.749053 0 0 -0.229128 0 3.99702 0 0 -0.238 0 4.020613 0 0 -0.107879 -0.223183 0 3.980897 0 +C C52 1 0.09196375 0.62001468 0.29822221 1 0 0.351369 0 3.809622 0 0 0.342464 0 4.065326 0 0 0.355522 0 4.081842 0 0 0.09 0.333553 0 4.05396 0 +C C53 1 0.90806250 0.37998388 0.70178178 1 0 0.351757 0 3.809443 0 0 0.342893 0 4.065074 0 0 0.355911 0 4.081649 0 0 0.090163 0.334001 0 4.053686 0 +C C54 1 0.95449503 0.55084273 0.34064384 1 0 -0.182523 0 3.746431 0 0 -0.204457 0 4.002494 0 0 -0.212149 0 4.023635 0 0 -0.104825 -0.199208 0 3.987847 0 +C C55 1 0.04553320 0.44914793 0.65936199 1 0 -0.182791 0 3.746797 0 0 -0.204778 0 4.002848 0 0 -0.212453 0 4.023998 0 0 -0.104907 -0.199546 0 3.988222 0 +C C56 1 0.84405661 0.61337038 0.40973610 1 0 -0.091549 0 3.745467 0 0 -0.111856 0 3.994531 0 0 -0.110609 0 4.015713 0 0 -0.07923 -0.112512 0 3.980076 0 +C C57 1 0.15596862 0.38662521 0.59026784 1 0 -0.091264 0 3.74532 0 0 -0.111586 0 3.994419 0 0 -0.110332 0 4.015591 0 0 -0.079186 -0.112242 0 3.979964 0 +N N58 1 0.63548593 0.74908055 0.54246209 1 0 -0.17748 0 3.030928 0 0 -0.154228 0 3.319275 0 0 -0.155289 0 3.32772 0 0 -0.161234 -0.153524 0 3.313471 0 +N N59 1 0.36449912 0.25091824 0.45753459 1 0 -0.177363 0 3.030624 0 0 -0.154074 0 3.319027 0 0 -0.155137 0 3.327476 0 0 -0.161176 -0.153368 0 3.313219 0 +N N60 1 0.77327115 0.81487460 0.51061240 1 0 -0.139745 0 2.997827 0 0 -0.1177 0 3.285516 0 0 -0.113867 0 3.293085 0 0 -0.14583 -0.119975 0 3.280095 0 +N N61 1 0.22671379 0.18512142 0.48938610 1 0 -0.139817 0 2.997778 0 0 -0.117788 0 3.285477 0 0 -0.11396 0 3.293047 0 0 -0.145886 -0.120062 0 3.280048 0 +O O62 1 0.22047304 0.86036439 0.89246281 1 0 -0.740109 0 2.009803 0 0 -0.676759 0 2.238687 0 0 -0.701834 0 2.225747 0 0 -0.386269 -0.659068 0 2.2471 0 +O O63 1 0.77952052 0.13964327 0.10753603 1 0 -0.740241 0 2.009608 0 0 -0.676904 0 2.238485 0 0 -0.70198 0 2.225542 0 0 -0.386266 -0.659211 0 2.246898 0 +O O64 1 0.46981582 0.02399874 0.90318952 1 0 -0.72746 0 1.99301 0 0 -0.678801 0 2.229017 0 0 -0.700602 0 2.213275 0 0 -0.371529 -0.663622 0 2.239563 0 +O O65 1 0.53018314 0.97601104 0.09680458 1 0 -0.727492 0 1.993239 0 0 -0.678844 0 2.22924 0 0 -0.700641 0 2.21349 0 0 -0.371553 -0.663663 0 2.23979 0 +O O66 1 0.20100851 0.54793006 0.23252848 1 0 -0.549151 0 2.213366 0 0 -0.482636 0 2.423204 0 0 -0.505875 0 2.415055 0 0 -0.339461 -0.465715 0 2.427976 0 +O O67 1 0.79903489 0.45206078 0.76747716 1 0 -0.549249 0 2.213146 0 0 -0.482729 0 2.423018 0 0 -0.505969 0 2.414864 0 0 -0.339544 -0.465815 0 2.427794 0 +O O68 1 0.38696061 0.58175950 0.10481085 1 0 -0.884199 0 1.816396 0 0 -0.833233 0 1.975111 0 0 -0.851943 0 1.942554 0 0 -0.636339 -0.820036 0 1.997887 0 +O O69 1 0.61305111 0.41823955 0.89519089 1 0 -0.884182 0 1.816405 0 0 -0.833257 0 1.975078 0 0 -0.851963 0 1.942494 0 0 -0.636329 -0.82006 0 1.997847 0 +O O70 1 0.63437269 0.72332458 0.02656994 1 0 -0.873866 0 1.811128 0 0 -0.820683 0 1.965437 0 0 -0.839206 0 1.934169 0 0 -0.617141 -0.807644 0 1.98725 0 +O O71 1 0.36563530 0.27667983 0.97343297 1 0 -0.874025 0 1.811046 0 0 -0.820837 0 1.965375 0 0 -0.839361 0 1.934096 0 0 -0.61719 -0.807799 0 1.987193 0 +O O72 1 0.92598583 0.38185316 0.11737565 1 0 -0.870897 0 1.824294 0 0 -0.817566 0 1.991571 0 0 -0.83612 0 1.960015 0 0 -0.609289 -0.804293 0 2.013724 0 +O O73 1 0.07403010 0.61814893 0.88262808 1 0 -0.870688 0 1.824439 0 0 -0.817358 0 1.991725 0 0 -0.835916 0 1.960173 0 0 -0.609198 -0.804079 0 2.01388 0 diff --git a/qmof_database/relaxed_structures/qmof-d65b5bf.cif b/qmof_database/relaxed_structures/qmof-d65b5bf.cif new file mode 100644 index 0000000000000000000000000000000000000000..5e84100c5b9b39a52f2b5a0646e1a1265834a53d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d65b5bf.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_NaH7C4O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.07245013 +_cell_length_b 9.06457894 +_cell_length_c 10.99321401 +_cell_angle_alpha 106.06641234 +_cell_angle_beta 90.00005806 +_cell_angle_gamma 89.99986071 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH7C4O7 +_chemical_formula_sum 'Na4 H28 C16 O28' +_cell_volume 677.23467490 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Na Na0 1 0.61438801 0.28474673 0.30854572 1 0 0.906161 0 0.365713 0 0 0.858159 0 0.520393 0 0 0.869227 0 0.498402 0 0 0.670761 0.849809 0 0.536463 0 +Na Na1 1 0.11439016 0.21525268 0.19145132 1 0 0.906167 0 0.365691 0 0 0.858159 0 0.52036 0 0 0.869239 0 0.498383 0 0 0.670751 0.849814 0 0.536433 0 +Na Na2 1 0.38561261 0.71525365 0.69145039 1 0 0.90617 0 0.365742 0 0 0.858161 0 0.520418 0 0 0.869233 0 0.49843 0 0 0.670783 0.849828 0 0.536487 0 +Na Na3 1 0.88561329 0.78474425 0.80855037 1 0 0.906166 0 0.365762 0 0 0.858167 0 0.520428 0 0 0.869247 0 0.498446 0 0 0.670788 0.849835 0 0.536501 0 +H H4 1 0.29085980 0.32842463 0.91997963 1 0 0.398556 0 0.89485 0 0 0.362743 0 0.980371 0 0 0.376284 0 0.966465 0 0 0.300183 0.353302 0 0.989928 0 +H H5 1 0.79086048 0.17157436 0.58001698 1 0 0.398598 0 0.894879 0 0 0.362794 0 0.980373 0 0 0.376335 0 0.966468 0 0 0.300214 0.353352 0 0.989931 0 +H H6 1 0.70913940 0.67157346 0.08001323 1 0 0.398607 0 0.894811 0 0 0.36278 0 0.980347 0 0 0.376322 0 0.966443 0 0 0.300219 0.353337 0 0.989901 0 +H H7 1 0.20913590 0.82842945 0.41999175 1 0 0.398608 0 0.894744 0 0 0.362755 0 0.980339 0 0 0.376296 0 0.966439 0 0 0.300227 0.353311 0 0.989891 0 +H H8 1 0.68916861 0.96623660 0.22177275 1 0 0.417542 0 0.890007 0 0 0.385419 0 0.956863 0 0 0.396066 0 0.941348 0 0 0.291717 0.377868 0 0.967804 0 +H H9 1 0.18916156 0.53376406 0.27822806 1 0 0.417528 0 0.890031 0 0 0.385413 0 0.95688 0 0 0.396058 0 0.941363 0 0 0.291722 0.377864 0 0.96782 0 +H H10 1 0.31083625 0.03376148 0.77822739 1 0 0.417529 0 0.890019 0 0 0.385436 0 0.956834 0 0 0.396079 0 0.941319 0 0 0.291734 0.377889 0 0.967771 0 +H H11 1 0.81083624 0.46623976 0.72177248 1 0 0.417544 0 0.889999 0 0 0.385445 0 0.95682 0 0 0.396088 0 0.941305 0 0 0.291729 0.377898 0 0.967757 0 +H H12 1 0.53763566 0.94782277 0.32581886 1 0 0.418009 0 0.88497 0 0 0.38626 0 0.951167 0 0 0.396461 0 0.93627 0 0 0.292668 0.379013 0 0.961675 0 +H H13 1 0.03763263 0.55217817 0.17418191 1 0 0.417985 0 0.885 0 0 0.386224 0 0.951216 0 0 0.396426 0 0.936318 0 0 0.29266 0.378978 0 0.961723 0 +H H14 1 0.46236496 0.05218105 0.67418259 1 0 0.417987 0 0.88501 0 0 0.386236 0 0.951212 0 0 0.396435 0 0.936318 0 0 0.292656 0.378991 0 0.961716 0 +H H15 1 0.96236658 0.44781762 0.82581498 1 0 0.418011 0 0.884969 0 0 0.386277 0 0.951136 0 0 0.396475 0 0.936244 0 0 0.292685 0.379034 0 0.961638 0 +H H16 1 0.78521951 0.39537771 0.03252688 1 0 0.096516 0 0.905805 0 0 0.105359 0 0.96354 0 0 0.107603 0 0.962427 0 0 0.128703 0.103956 0 0.964125 0 +H H17 1 0.28521677 0.10462139 0.46746930 1 0 0.096453 0 0.905892 0 0 0.105335 0 0.963595 0 0 0.107572 0 0.96249 0 0 0.128676 0.103924 0 0.964192 0 +H H18 1 0.21477969 0.60461809 0.96746273 1 0 0.09647 0 0.905771 0 0 0.105304 0 0.963524 0 0 0.107567 0 0.962386 0 0 0.128677 0.103902 0 0.964112 0 +H H19 1 0.71477536 0.89538127 0.53254008 1 0 0.096447 0 0.90582 0 0 0.105252 0 0.963576 0 0 0.107518 0 0.962433 0 0 0.128664 0.10385 0 0.964161 0 +H H20 1 0.78722779 0.10252263 0.07931619 1 0 0.392922 0 0.86088 0 0 0.368643 0 0.932828 0 0 0.378608 0 0.920714 0 0 0.319018 0.36181 0 0.941151 0 +H H21 1 0.28722549 0.39747646 0.42068181 1 0 0.392949 0 0.860877 0 0 0.368678 0 0.932802 0 0 0.378643 0 0.920691 0 0 0.319039 0.361845 0 0.941131 0 +H H22 1 0.21277565 0.89747661 0.92067784 1 0 0.39302 0 0.860859 0 0 0.368733 0 0.932828 0 0 0.378699 0 0.92071 0 0 0.319039 0.361901 0 0.941153 0 +H H23 1 0.71277513 0.60252161 0.57932197 1 0 0.392988 0 0.860898 0 0 0.36869 0 0.932882 0 0 0.378657 0 0.920765 0 0 0.319021 0.361859 0 0.941209 0 +H H24 1 0.74083264 0.22913791 0.81044008 1 0 0.074879 0 0.939307 0 0 0.080691 0 1.004929 0 0 0.082974 0 1.003544 0 0 0.115466 0.078918 0 1.006215 0 +H H25 1 0.24082896 0.27086117 0.68955834 1 0 0.074813 0 0.939367 0 0 0.08065 0 1.004969 0 0 0.082934 0 1.003584 0 0 0.115467 0.078875 0 1.006257 0 +H H26 1 0.25917222 0.77085330 0.18955121 1 0 0.074816 0 0.939264 0 0 0.080656 0 1.004971 0 0 0.082941 0 1.003585 0 0 0.115468 0.078879 0 1.00625 0 +H H27 1 0.75917024 0.72914723 0.31045144 1 0 0.074886 0 0.939269 0 0 0.08067 0 1.004948 0 0 0.082954 0 1.003562 0 0 0.115473 0.078895 0 1.006225 0 +H H28 1 0.61015409 0.01302343 0.82082511 1 0 0.381083 0 0.919068 0 0 0.357385 0 0.988106 0 0 0.368106 0 0.97639 0 0 0.293568 0.349801 0 0.996356 0 +H H29 1 0.11015113 0.48697589 0.67917237 1 0 0.381018 0 0.919157 0 0 0.357317 0 0.988193 0 0 0.368039 0 0.976479 0 0 0.293538 0.349737 0 0.996442 0 +H H30 1 0.38985360 0.98696892 0.17917008 1 0 0.38104 0 0.919086 0 0 0.357366 0 0.988079 0 0 0.368089 0 0.976364 0 0 0.293582 0.349781 0 0.996325 0 +H H31 1 0.88984949 0.51302908 0.32083025 1 0 0.381086 0 0.919059 0 0 0.357365 0 0.988118 0 0 0.368086 0 0.976409 0 0 0.293565 0.349779 0 0.99637 0 +C C32 1 0.51093565 0.29104499 0.01969911 1 0 0.661594 0 3.76345 0 0 0.613027 0 4.06725 0 0 0.645473 0 4.057388 0 0 0.235169 0.590858 0 4.073805 0 +C C33 1 0.01093968 0.20895459 0.48030609 1 0 0.661544 0 3.76311 0 0 0.613011 0 4.066903 0 0 0.645471 0 4.057024 0 0 0.235113 0.590825 0 4.073483 0 +C C34 1 0.48905224 0.70894733 0.98030880 1 0 0.661305 0 3.763195 0 0 0.612853 0 4.066851 0 0 0.645313 0 4.05698 0 0 0.235128 0.590694 0 4.073401 0 +C C35 1 0.98904821 0.79105268 0.51969342 1 0 0.661513 0 3.762676 0 0 0.612924 0 4.06648 0 0 0.645366 0 4.056631 0 0 0.235202 0.590765 0 4.073029 0 +C C36 1 0.72729774 0.27864550 0.01434003 1 0 0.060745 0 3.631171 0 0 0.034627 0 3.88224 0 0 0.035573 0 3.88902 0 0 -0.002592 0.033653 0 3.877877 0 +C C37 1 0.22729609 0.22135485 0.48565821 1 0 0.060685 0 3.631246 0 0 0.034487 0 3.88245 0 0 0.03543 0 3.889225 0 0 -0.002622 0.033518 0 3.878084 0 +C C38 1 0.27270429 0.72135029 0.98565412 1 0 0.060957 0 3.631038 0 0 0.034855 0 3.882203 0 0 0.035789 0 3.88898 0 0 -0.002523 0.033881 0 3.877843 0 +C C39 1 0.77270170 0.77864896 0.51434870 1 0 0.061008 0 3.631144 0 0 0.034986 0 3.882084 0 0 0.035922 0 3.888862 0 0 -0.002484 0.03401 0 3.877725 0 +C C40 1 0.79683317 0.18032919 0.88439504 1 0 0.056735 0 3.67811 0 0 0.031445 0 3.931698 0 0 0.032725 0 3.938568 0 0 -0.009016 0.030462 0 3.927266 0 +C C41 1 0.29683205 0.31966749 0.61560377 1 0 0.05697 0 3.677973 0 0 0.031635 0 3.931641 0 0 0.032913 0 3.938512 0 0 -0.00895 0.030653 0 3.927205 0 +C C42 1 0.20317027 0.81966316 0.11560014 1 0 0.05709 0 3.677624 0 0 0.0315 0 3.931671 0 0 0.03277 0 3.938554 0 0 -0.008958 0.030517 0 3.927226 0 +C C43 1 0.70316716 0.68033747 0.38440158 1 0 0.056836 0 3.677893 0 0 0.031501 0 3.931465 0 0 0.032776 0 3.938339 0 0 -0.008982 0.030516 0 3.927028 0 +C C44 1 0.01340310 0.18842419 0.88088696 1 0 0.651139 0 3.841384 0 0 0.592181 0 4.156962 0 0 0.625364 0 4.147398 0 0 0.220648 0.569596 0 4.163123 0 +C C45 1 0.51340199 0.31157186 0.61911062 1 0 0.651275 0 3.841293 0 0 0.592309 0 4.156881 0 0 0.625498 0 4.147313 0 0 0.220724 0.569723 0 4.163043 0 +C C46 1 0.98660176 0.81157160 0.11910902 1 0 0.651219 0 3.841362 0 0 0.592329 0 4.156932 0 0 0.625517 0 4.147363 0 0 0.220646 0.569737 0 4.163099 0 +C C47 1 0.48659863 0.68843310 0.38089474 1 0 0.651214 0 3.841417 0 0 0.592247 0 4.156992 0 0 0.625434 0 4.147423 0 0 0.220597 0.569653 0 4.163163 0 +O O48 1 0.43970213 0.33187438 0.92287262 1 0 -0.554742 0 2.107446 0 0 -0.502985 0 2.336759 0 0 -0.526766 0 2.323112 0 0 -0.327783 -0.486566 0 2.345726 0 +O O49 1 0.93970140 0.16812778 0.57712482 1 0 -0.554607 0 2.107581 0 0 -0.502873 0 2.336892 0 0 -0.526659 0 2.323244 0 0 -0.327723 -0.486448 0 2.345859 0 +O O50 1 0.56029848 0.66812601 0.07712077 1 0 -0.554527 0 2.107931 0 0 -0.502797 0 2.337208 0 0 -0.526578 0 2.323555 0 0 -0.3277 -0.486373 0 2.346153 0 +O O51 1 0.06029497 0.83187488 0.42288274 1 0 -0.554592 0 2.107706 0 0 -0.502798 0 2.337034 0 0 -0.526574 0 2.323392 0 0 -0.327759 -0.486373 0 2.345976 0 +O O52 1 0.57358642 0.01212401 0.26953579 1 0 -0.854781 0 1.87807 0 0 -0.805756 0 2.056786 0 0 -0.824741 0 2.025759 0 0 -0.62478 -0.792214 0 2.078593 0 +O O53 1 0.07358212 0.48787547 0.23046489 1 0 -0.854774 0 1.878117 0 0 -0.805735 0 2.056826 0 0 -0.824715 0 2.025818 0 0 -0.624767 -0.792194 0 2.078634 0 +O O54 1 0.42641561 0.98787523 0.73046189 1 0 -0.854776 0 1.878093 0 0 -0.805768 0 2.056777 0 0 -0.824744 0 2.025772 0 0 -0.624783 -0.792216 0 2.078579 0 +O O55 1 0.92641567 0.51212605 0.76953695 1 0 -0.854788 0 1.878059 0 0 -0.805798 0 2.056762 0 0 -0.824778 0 2.02576 0 0 -0.624807 -0.792247 0 2.078562 0 +O O56 1 0.41927304 0.26521733 0.10699751 1 0 -0.613202 0 1.972873 0 0 -0.577521 0 2.212364 0 0 -0.596387 0 2.20088 0 0 -0.355018 -0.56462 0 2.220212 0 +O O57 1 0.91926411 0.23478728 0.39299274 1 0 -0.613348 0 1.972392 0 0 -0.577655 0 2.211838 0 0 -0.596514 0 2.200319 0 0 -0.35506 -0.564742 0 2.219691 0 +O O58 1 0.58073748 0.73478078 0.89298080 1 0 -0.613405 0 1.972002 0 0 -0.577706 0 2.211319 0 0 -0.596581 0 2.199832 0 0 -0.355131 -0.564799 0 2.219166 0 +O O59 1 0.08073651 0.76521652 0.60702144 1 0 -0.613503 0 1.971717 0 0 -0.57776 0 2.211091 0 0 -0.596635 0 2.199626 0 0 -0.35516 -0.564854 0 2.218939 0 +O O60 1 0.79699229 0.21534169 0.11052012 1 0 -0.611628 0 2.127365 0 0 -0.570114 0 2.365217 0 0 -0.583144 0 2.351166 0 0 -0.476716 -0.561061 0 2.374968 0 +O O61 1 0.29699170 0.28465854 0.38947814 1 0 -0.611613 0 2.127281 0 0 -0.570083 0 2.365156 0 0 -0.583114 0 2.351104 0 0 -0.476716 -0.561034 0 2.374913 0 +O O62 1 0.20301115 0.78465870 0.88947235 1 0 -0.61177 0 2.127251 0 0 -0.570249 0 2.36509 0 0 -0.58328 0 2.351041 0 0 -0.47674 -0.561196 0 2.374851 0 +O O63 1 0.70300892 0.71533953 0.61053018 1 0 -0.611752 0 2.127343 0 0 -0.57026 0 2.365162 0 0 -0.583293 0 2.351115 0 0 -0.476744 -0.561207 0 2.374925 0 +O O64 1 0.73668734 0.02684249 0.86568934 1 0 -0.610693 0 2.120005 0 0 -0.565105 0 2.351914 0 0 -0.580037 0 2.339107 0 0 -0.459127 -0.55441 0 2.360828 0 +O O65 1 0.23668718 0.47315545 0.63430700 1 0 -0.610723 0 2.120058 0 0 -0.565116 0 2.351987 0 0 -0.580048 0 2.339177 0 0 -0.45914 -0.554422 0 2.3609 0 +O O66 1 0.26331894 0.97314986 0.13430403 1 0 -0.610801 0 2.119884 0 0 -0.56515 0 2.351904 0 0 -0.580083 0 2.339101 0 0 -0.459176 -0.554463 0 2.360817 0 +O O67 1 0.76331202 0.52684722 0.36569510 1 0 -0.610773 0 2.119984 0 0 -0.565159 0 2.351941 0 0 -0.580089 0 2.339127 0 0 -0.459166 -0.554469 0 2.360855 0 +O O68 1 0.10893877 0.06770194 0.86492207 1 0 -0.627952 0 2.022838 0 0 -0.574472 0 2.259151 0 0 -0.597224 0 2.247063 0 0 -0.303382 -0.558706 0 2.267264 0 +O O69 1 0.60893589 0.43229623 0.63507787 1 0 -0.628059 0 2.022834 0 0 -0.574523 0 2.259113 0 0 -0.597275 0 2.24702 0 0 -0.303421 -0.558762 0 2.267231 0 +O O70 1 0.89106609 0.93229844 0.13507860 1 0 -0.628113 0 2.022791 0 0 -0.574571 0 2.25903 0 0 -0.597327 0 2.246943 0 0 -0.303453 -0.558813 0 2.26715 0 +O O71 1 0.39106190 0.56770759 0.36492449 1 0 -0.628046 0 2.022914 0 0 -0.574509 0 2.259173 0 0 -0.597261 0 2.247078 0 0 -0.303387 -0.558748 0 2.267294 0 +O O72 1 0.08285267 0.32363331 0.89664031 1 0 -0.642809 0 2.037683 0 0 -0.579945 0 2.269075 0 0 -0.606135 0 2.257663 0 0 -0.309493 -0.561441 0 2.275856 0 +O O73 1 0.58285337 0.17636376 0.60335663 1 0 -0.642882 0 2.037676 0 0 -0.580048 0 2.269116 0 0 -0.606244 0 2.257707 0 0 -0.309518 -0.56154 0 2.275892 0 +O O74 1 0.91714654 0.67636822 0.10335334 1 0 -0.642874 0 2.037827 0 0 -0.580004 0 2.269214 0 0 -0.606198 0 2.2578 0 0 -0.309462 -0.561507 0 2.275999 0 +O O75 1 0.41714725 0.82364005 0.39665210 1 0 -0.64285 0 2.037613 0 0 -0.579978 0 2.269017 0 0 -0.606168 0 2.257603 0 0 -0.309448 -0.561474 0 2.275799 0 diff --git a/qmof_database/relaxed_structures/qmof-d69c4b7.cif b/qmof_database/relaxed_structures/qmof-d69c4b7.cif new file mode 100644 index 0000000000000000000000000000000000000000..988b624e70b0e8828eff29d1e644e4dc3cfb51f6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d69c4b7.cif @@ -0,0 +1,141 @@ +# generated using pymatgen +data_ZnH5C7ClO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.53665675 +_cell_length_b 18.74579634 +_cell_length_c 18.87980103 +_cell_angle_alpha 108.56807776 +_cell_angle_beta 108.36385995 +_cell_angle_gamma 108.49673490 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH5C7ClO4 +_chemical_formula_sum 'Zn6 H30 C42 Cl6 O24' +_cell_volume 5227.98213209 +_cell_formula_units_Z 6 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.06213076 0.00260985 0.56607617 1 1.308539 0 0.721088 0.95249 0 2.154397 0 +Zn Zn1 1 0.93261678 0.98643087 0.43514569 1 1.304801 0 0.72112 0.956714 0 2.136465 0 +Zn Zn2 1 0.50184254 0.55169660 0.57364464 1 1.319158 0 0.728159 0.967826 0 2.12741 0 +Zn Zn3 1 0.49352421 0.43630579 0.43671981 1 1.314005 0 0.728335 0.963232 0 2.138759 0 +Zn Zn4 1 0.95409086 0.44211450 0.00910634 1 1.303698 0 0.713248 0.94259 0 2.157179 0 +Zn Zn5 1 0.06543584 0.56061421 0.99205577 1 1.297347 0 0.715425 0.948489 0 2.158724 0 +H H6 1 0.68797684 0.75356815 0.58113298 1 0.120674 0 0.113851 0.124857 0 0.977911 0 +H H7 1 0.26094949 0.20269772 0.55152847 1 0.089848 0 0.12076 0.154697 0 0.970822 0 +H H8 1 0.91116523 0.63244769 0.15950981 1 0.11057 0 0.109263 0.107516 0 0.976894 0 +H H9 1 0.97444098 0.24284128 0.83161055 1 0.116071 0 0.114733 0.11331 0 0.965825 0 +H H10 1 0.05260747 0.77577037 0.16177557 1 0.080419 0 0.111278 0.133084 0 0.995908 0 +H H11 1 0.05432790 0.37023491 0.77435869 1 0.085504 0 0.112989 0.13656 0 0.978342 0 +H H12 1 0.88682560 0.74579229 0.24219196 1 0.079475 0 0.106192 0.111333 0 0.987734 0 +H H13 1 0.02105072 0.15916231 0.73410520 1 0.098408 0 0.110683 0.119456 0 0.9894 0 +H H14 1 0.27793423 0.89702126 0.38679102 1 0.033375 0 0.083943 0.109201 0 1.003634 0 +H H15 1 0.27565742 0.98981176 0.38317900 1 0.005468 0 0.079076 0.102415 0 1.011334 0 +H H16 1 0.32143225 0.99122164 0.48186674 1 0.021856 0 0.086566 0.113573 0 1.000296 0 +H H17 1 0.27387707 0.18158355 0.36042912 1 0.096736 0 0.117828 0.128643 0 0.9719 0 +H H18 1 0.17622943 0.98111340 0.44859767 1 0.043557 0 0.079504 0.073588 0 1.031724 0 +H H19 1 0.17671126 0.88928162 0.45289951 1 0.021542 0 0.089489 0.087627 0 0.965788 0 +H H20 1 0.11670506 0.81365491 0.29527323 1 0.055813 0 0.095816 0.096281 0 0.996831 0 +H H21 1 0.11692752 0.90554644 0.29063696 1 0.016273 0 0.089976 0.083961 0 0.999804 0 +H H22 1 0.80086456 0.10381631 0.65560210 1 0.025615 0 0.076526 0.099401 0 1.030428 0 +H H23 1 0.78108567 0.19302380 0.67355690 1 0.020143 0 0.08295 0.110393 0 1.003329 0 +H H24 1 0.69797060 0.09001292 0.59462775 1 0.039147 0 0.085084 0.112047 0 1.002824 0 +H H25 1 0.75786015 0.17226348 0.52754640 1 0.035774 0 0.088697 0.077214 0 0.972633 0 +H H26 1 0.77853154 0.08424938 0.50968238 1 0.04141 0 0.086186 0.080801 0 0.994499 0 +H H27 1 0.90340486 0.21741133 0.54744896 1 0.044187 0 0.097137 0.099634 0 0.975288 0 +H H28 1 0.15441674 0.49349342 0.24837098 1 0.115495 0 0.113745 0.14997 0 0.986014 0 +H H29 1 0.90612683 0.26801218 0.64592671 1 0.03 0 0.092012 0.089931 0 1.000632 0 +H H30 1 0.79811999 0.45960020 0.77037623 1 0.121321 0 0.109549 0.145148 0 1.000726 0 +H H31 1 0.36423546 0.51286265 0.28678275 1 0.153943 0 0.116335 0.144327 0 0.982859 0 +H H32 1 0.63715734 0.52158573 0.78607668 1 0.149831 0 0.119228 0.1462 0 0.97544 0 +H H33 1 0.71860161 0.63390047 0.45141679 1 0.110216 0 0.116285 0.137923 0 0.974364 0 +H H34 1 0.27868827 0.31638435 0.51037893 1 0.10406 0 0.114854 0.134217 0 0.97643 0 +H H35 1 0.87548822 0.76631356 0.55068979 1 0.12433 0 0.122272 0.157252 0 0.967021 0 +C C36 1 0.99480918 0.88849310 0.37125114 1 1.531873 0 0.219427 0.598637 0 4.134552 0 +C C37 1 0.11065392 0.50233620 0.13160856 1 1.545835 0 0.211019 0.658956 0 4.138971 0 +C C38 1 0.01552364 0.64188909 0.09170847 1 1.50394 0 0.206115 0.636068 0 4.163028 0 +C C39 1 0.03397512 0.40880600 0.88561070 1 1.528831 0 0.212688 0.647922 0 4.149392 0 +C C40 1 0.26155694 0.53906126 0.22951117 1 0.033822 0 0.028073 0.204918 0 4.041944 0 +C C41 1 0.71646143 0.46297339 0.82450122 1 0.016497 0 0.020067 0.190121 0 4.056965 0 +C C42 1 0.17753115 0.51381246 0.20821511 1 0.062231 0 -0.0974 -0.29734 0 3.840841 0 +C C43 1 0.78584432 0.45561149 0.82211210 1 0.064794 0 -0.093651 -0.282321 0 3.846855 0 +C C44 1 0.32155017 0.53778130 0.30008400 1 0.038239 0 -0.084739 -0.171093 0 3.965154 0 +C C45 1 0.66100429 0.47760131 0.76272354 1 0.136135 0 -0.079781 -0.163777 0 3.955795 0 +C C46 1 0.33439141 0.56427068 0.38054435 1 0.056481 0 0.010725 0.018586 0 3.962234 0 +C C47 1 0.95699231 0.10449488 0.57656801 1 1.517947 0 0.220228 0.593466 0 4.124457 0 +C C48 1 0.63616505 0.44403877 0.67904588 1 -0.027443 0 0.008329 0.011203 0 3.959357 0 +C C49 1 0.91697104 0.88166586 0.53542039 1 1.57259 0 0.214255 0.665956 0 4.137774 0 +C C50 1 0.13367162 0.10374822 0.51156851 1 1.554795 0 0.209637 0.652024 0 4.160622 0 +C C51 1 0.71947892 0.73732747 0.54288891 1 0.022001 0 -0.06821 -0.073651 0 3.968652 0 +C C52 1 0.25891154 0.20707759 0.41144181 1 0.039198 0 -0.06669 -0.082669 0 3.969153 0 +C C53 1 0.69412950 0.65466173 0.49532520 1 -0.089297 0 -0.084596 -0.211291 0 3.867222 0 +C C54 1 0.29765995 0.29111963 0.46277622 1 -0.045306 0 -0.082599 -0.200726 0 3.881471 0 +C C55 1 0.78164024 0.80740048 0.54172132 1 0.017195 0 0.026192 0.179176 0 4.054434 0 +C C56 1 0.19270180 0.14855831 0.42043380 1 -0.001665 0 0.031226 0.184375 0 4.038941 0 +C C57 1 0.85625827 0.81348373 0.54211918 1 0.051727 0 -0.095413 -0.298704 0 3.844588 0 +C C58 1 0.01633371 0.83723948 0.31027062 1 -0.116846 0 0.002234 0.010299 0 3.836904 0 +C C59 1 0.19952524 0.15611084 0.49624295 1 0.081568 0 -0.094355 -0.300854 0 3.845477 0 +C C60 1 0.95576649 0.69884335 0.18233592 1 -0.058791 0 -0.065896 0.005009 0 3.989961 0 +C C61 1 0.99426446 0.26193420 0.78887864 1 -0.17431 0 -0.058801 0.0079 0 3.971192 0 +C C62 1 0.01052915 0.71259192 0.14904620 1 -0.006014 0 -0.096686 -0.247982 0 3.897778 0 +C C63 1 0.02780334 0.34527337 0.81033281 1 0.096175 0 -0.095074 -0.251782 0 3.903349 0 +C C64 1 0.95001670 0.76251695 0.24470257 1 0.044291 0 -0.089704 -0.135085 0 3.982035 0 +C C65 1 0.98937302 0.19621878 0.71809610 1 -0.055931 0 -0.070561 -0.096658 0 3.93679 0 +C C66 1 0.10842557 0.86916783 0.32598024 1 0.003226 0 -0.158171 -0.176065 0 3.946084 0 +C C67 1 0.18152822 0.92443074 0.41635701 1 -0.000196 0 -0.173358 -0.094147 0 3.960444 0 +C C68 1 0.26884053 0.95192929 0.41707728 1 -0.063176 0 -0.245338 -0.352698 0 3.986043 0 +C C69 1 0.94818311 0.17315440 0.63499933 1 -0.001089 0 -0.009719 -0.021728 0 3.883053 0 +C C70 1 0.89079929 0.20655299 0.59721898 1 0.004424 0 -0.16117 -0.177978 0 3.967032 0 +C C71 1 0.79434192 0.14558695 0.55910520 1 -0.036626 0 -0.165013 -0.08981 0 3.948011 0 +C C72 1 0.76716470 0.13245801 0.62428900 1 -0.087312 0 -0.250128 -0.357094 0 3.990083 0 +C C73 1 0.39969958 0.55147945 0.43934590 1 1.591369 0 0.213853 0.590609 0 4.158997 0 +C C74 1 0.58631586 0.47230426 0.62475296 1 1.580038 0 0.212845 0.590488 0 4.169862 0 +C C75 1 0.62493450 0.58758969 0.49486962 1 1.538926 0 0.21576 0.647863 0 4.139973 0 +C C76 1 0.36745053 0.35626215 0.46245710 1 1.529695 0 0.214786 0.645839 0 4.14014 0 +C C77 1 0.85692590 0.45730134 0.88723387 1 1.555121 0 0.209202 0.656665 0 4.145899 0 +Cl Cl78 1 0.28192990 0.61263536 0.42111786 1 -0.166991 0 0.006104 -0.037717 0 1.487709 0 +Cl Cl79 1 0.65892672 0.36750148 0.62644709 1 -0.176683 0 0.007618 -0.036279 0 1.531155 0 +Cl Cl80 1 0.75096508 0.88593013 0.54251862 1 -0.184155 0 0.002101 -0.062326 0 1.441706 0 +Cl Cl81 1 0.10587876 0.06901341 0.32530647 1 -0.172881 0 0.020256 -0.042327 0 1.483892 0 +Cl Cl82 1 0.30765391 0.56631140 0.16913041 1 -0.173988 0 -0.000141 -0.057633 0 1.436932 0 +Cl Cl83 1 0.69215228 0.46643887 0.90647376 1 -0.185468 0 -0.008223 -0.07028 0 1.408651 0 +O O84 1 0.03863896 0.91287227 0.44897691 1 -1.167417 0 -0.305622 -0.565245 0 2.346914 0 +O O85 1 0.01205811 0.08198835 0.60775032 1 -1.180333 0 -0.317593 -0.582614 0 2.361043 0 +O O86 1 0.99726533 0.91381379 0.58653650 1 -1.122198 0 -0.321365 -0.529361 0 2.190122 0 +O O87 1 0.05533251 0.07801705 0.46439178 1 -1.162707 0 -0.310275 -0.573031 0 2.324311 0 +O O88 1 0.88633803 0.90225579 0.47956092 1 -1.157409 0 -0.309334 -0.571835 0 2.326965 0 +O O89 1 0.16194237 0.08784559 0.57380053 1 -1.125978 0 -0.322042 -0.53192 0 2.188536 0 +O O90 1 0.42535805 0.59115956 0.51889167 1 -1.121092 0 -0.313691 -0.516876 0 2.249603 0 +O O91 1 0.56561994 0.43716537 0.54714230 1 -1.165239 0 -0.312041 -0.567241 0 2.38726 0 +O O92 1 0.42460541 0.50089028 0.40481155 1 -1.174734 0 -0.310767 -0.564947 0 2.339018 0 +O O93 1 0.56913416 0.53106129 0.66108155 1 -1.133084 0 -0.316432 -0.521541 0 2.230498 0 +O O94 1 0.60085898 0.60872697 0.55093839 1 -1.177559 0 -0.314917 -0.573124 0 2.309585 0 +O O95 1 0.90838810 0.07252121 0.49658926 1 -1.130989 0 -0.311564 -0.51958 0 2.25763 0 +O O96 1 0.39354009 0.33503118 0.40689885 1 -1.1243 0 -0.32056 -0.53131 0 2.20193 0 +O O97 1 0.59227095 0.51148813 0.43504611 1 -1.12924 0 -0.320405 -0.530544 0 2.204397 0 +O O98 1 0.39838589 0.43144405 0.52035256 1 -1.173172 0 -0.315816 -0.573435 0 2.290422 0 +O O99 1 0.84158713 0.41247313 0.92518055 1 -1.112666 0 -0.318919 -0.527768 0 2.222788 0 +O O100 1 0.13062992 0.54455235 0.09395306 1 -1.161936 0 -0.310365 -0.570768 0 2.335632 0 +O O101 1 0.93107246 0.50483596 0.90032277 1 -1.161265 0 -0.311484 -0.566811 0 2.246867 0 +O O102 1 0.03360860 0.44745977 0.10855778 1 -1.124063 0 -0.323635 -0.529767 0 2.201291 0 +O O103 1 0.97333543 0.56674021 0.07855428 1 -1.17722 0 -0.316415 -0.580332 0 2.308257 0 +O O104 1 0.08001557 0.48741044 0.90599105 1 -1.128713 0 -0.326518 -0.536301 0 2.22041 0 +O O105 1 0.06600822 0.66245664 0.05908091 1 -1.12574 0 -0.32943 -0.537211 0 2.209049 0 +O O106 1 0.99474196 0.38461874 0.92461107 1 -1.171771 0 -0.317548 -0.580756 0 2.280302 0 +O O107 1 0.93265810 0.90492458 0.34092157 1 -1.124578 0 -0.320771 -0.535648 0 2.237388 0 diff --git a/qmof_database/relaxed_structures/qmof-db13ee3.cif b/qmof_database/relaxed_structures/qmof-db13ee3.cif new file mode 100644 index 0000000000000000000000000000000000000000..091c31ca6c81ebbdb7fb5d154d0037b1745702d2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-db13ee3.cif @@ -0,0 +1,105 @@ +# generated using pymatgen +data_ScH4C8O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.51453736 +_cell_length_b 12.60173556 +_cell_length_c 12.58705960 +_cell_angle_alpha 75.69605535 +_cell_angle_beta 60.17689049 +_cell_angle_gamma 60.20890694 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ScH4C8O5 +_chemical_formula_sum 'Sc4 H16 C32 O20' +_cell_volume 1494.55690235 +_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 +Sc Sc0 1 0.18501414 0.99998029 0.63127297 1 2.125731 0 1.233423 1.873398 0 2.138889 0 +Sc Sc1 1 0.81864842 0.00002109 0.36375902 1 2.122832 0 1.231148 1.867901 0 2.131146 0 +Sc Sc2 1 0.06826371 0.86750607 0.49759744 1 2.123941 0 1.233234 1.872897 0 2.141938 0 +Sc Sc3 1 0.43514155 0.13292937 0.49779872 1 2.122593 0 1.233843 1.873597 0 2.139561 0 +H H4 1 0.88859744 0.31214251 0.56306976 1 0.084068 0 0.109253 0.112549 0 1.00763 0 +H H5 1 0.76104718 0.68784281 0.43972346 1 0.095435 0 0.10964 0.111615 0 1.009031 0 +H H6 1 0.70176710 0.93687098 0.81014164 1 0.108992 0 0.111754 0.11498 0 1.002297 0 +H H7 1 0.45052414 0.06436584 0.18518034 1 0.106084 0 0.109492 0.113449 0 1.006795 0 +H H8 1 0.48740529 0.06491512 0.81072209 1 0.099959 0 0.111146 0.113445 0 1.002913 0 +H H9 1 0.36592548 0.93415831 0.18459527 1 0.105204 0 0.109555 0.113052 0 1.00708 0 +H H10 1 0.80111865 0.31266436 0.43770280 1 0.097449 0 0.109791 0.111448 0 1.008453 0 +H H11 1 0.54897162 0.68724325 0.56436461 1 0.095273 0 0.109684 0.112856 0 1.006813 0 +H H12 1 0.12136805 0.50112932 0.50070643 1 0.113921 0 0.12049 0.132121 0 0.984056 0 +H H13 1 0.87276673 0.00109481 0.99729532 1 0.133953 0 0.120002 0.133963 0 0.982826 0 +H H14 1 0.13072069 0.99827255 0.99740798 1 0.121881 0 0.120053 0.131309 0 0.9863 0 +H H15 1 0.37954167 0.49926053 0.49914712 1 0.121185 0 0.120347 0.130732 0 0.985429 0 +H H16 1 0.13386706 0.05435465 0.43623192 1 0.589282 0 0.321439 0.41829 0 0.874128 0 +H H17 1 0.83098507 0.07125288 0.53736511 1 0.609988 0 0.320594 0.41759 0 0.876211 0 +H H18 1 0.43415387 0.94208691 0.44010329 1 0.585725 0 0.321385 0.418206 0 0.874192 0 +H H19 1 0.63153327 0.93277829 0.54262014 1 0.604115 0 0.321444 0.418428 0 0.874783 0 +C C20 1 0.11997456 0.27859479 0.55763325 1 1.583741 0 0.250158 0.651387 0 4.138622 0 +C C21 1 0.90273390 0.39512805 0.53420867 1 -0.051081 0 -0.069094 -0.122568 0 3.907363 0 +C C22 1 0.01624486 0.39452595 0.53144790 1 0.024064 0 -0.013625 -0.041266 0 3.985982 0 +C C23 1 0.95369181 0.72272094 0.44315054 1 1.58566 0 0.253051 0.658706 0 4.13206 0 +C C24 1 0.82962216 0.60536591 0.46880969 1 -0.053086 0 -0.072003 -0.124309 0 3.909213 0 +C C25 1 0.93966561 0.60677605 0.47093043 1 0.027837 0 -0.014964 -0.047366 0 3.990904 0 +C C26 1 0.92906415 0.94089067 0.77608138 1 1.568029 0 0.251163 0.65411 0 4.136022 0 +C C27 1 0.68725021 0.96640707 0.89275892 1 -0.034577 0 -0.067826 -0.119018 0 3.897745 0 +C C28 1 0.79836287 0.96888333 0.89172259 1 -0.019667 0 -0.014119 -0.040983 0 3.98481 0 +C C29 1 0.64733387 0.06197316 0.21871770 1 1.578507 0 0.249999 0.652402 0 4.134625 0 +C C30 1 0.54831801 0.03441211 0.10265254 1 -0.085584 0 -0.072276 -0.128186 0 3.908064 0 +C C31 1 0.66071394 0.03256427 0.10346252 1 -0.002378 0 -0.013775 -0.041242 0 3.987295 0 +C C32 1 0.29458506 0.06017649 0.77659421 1 1.581855 0 0.251572 0.656598 0 4.135872 0 +C C33 1 0.41983633 0.03456431 0.89307519 1 -0.024395 0 -0.067587 -0.116309 0 3.899078 0 +C C34 1 0.30991658 0.03177347 0.89207369 1 -0.011728 0 -0.014123 -0.043483 0 3.985678 0 +C C35 1 0.13560789 0.93610957 0.21836715 1 1.581952 0 0.250918 0.656995 0 4.139098 0 +C C36 1 0.35010777 0.96473658 0.10238923 1 -0.076573 0 -0.071749 -0.125986 0 3.908545 0 +C C37 1 0.23697199 0.96634855 0.10328686 1 -0.006775 0 -0.014414 -0.042131 0 3.988305 0 +C C38 1 0.60500297 0.27783484 0.44069489 1 1.558007 0 0.253215 0.659336 0 4.129693 0 +C C39 1 0.70315322 0.39484783 0.46741183 1 -0.001335 0 -0.072421 -0.126506 0 3.91227 0 +C C40 1 0.59114154 0.39357857 0.46908242 1 -0.010506 0 -0.015458 -0.047551 0 3.990196 0 +C C41 1 0.32323863 0.72128495 0.55803317 1 1.554434 0 0.249555 0.650849 0 4.141791 0 +C C42 1 0.56398436 0.60462340 0.53450689 1 -0.073095 0 -0.071568 -0.126027 0 3.906556 0 +C C43 1 0.45340634 0.60544617 0.53125522 1 -0.007818 0 -0.013845 -0.041938 0 3.986562 0 +C C44 1 0.80869502 0.50008721 0.50166193 1 0.004847 0 -0.004416 0.06776 0 4.011163 0 +C C45 1 0.03430172 0.50084639 0.50106491 1 -0.058608 0 -0.061027 -0.082467 0 3.894425 0 +C C46 1 0.56036611 0.00023779 0.99780924 1 0.003778 0 -0.005294 0.065874 0 4.009387 0 +C C47 1 0.78579721 0.00081736 0.99752179 1 -0.015236 0 -0.062624 -0.088368 0 3.898117 0 +C C48 1 0.44220655 0.99994815 0.99782176 1 -0.000506 0 -0.005711 0.06385 0 4.010796 0 +C C49 1 0.21735306 0.99880329 0.99760995 1 -0.030865 0 -0.062976 -0.086157 0 3.898105 0 +C C50 1 0.69076774 0.49981768 0.50137724 1 -0.034866 0 -0.004756 0.068226 0 4.010606 0 +C C51 1 0.46614997 0.49938986 0.49984815 1 0.008695 0 -0.06106 -0.07915 0 3.89198 0 +O O52 1 0.08594226 0.19232071 0.60962533 1 -1.201831 0 -0.364903 -0.641614 0 2.25516 0 +O O53 1 0.23743165 0.27219103 0.52339733 1 -1.197335 0 -0.360938 -0.63266 0 2.230213 0 +O O54 1 0.88385286 0.80868149 0.39205248 1 -1.202903 0 -0.363336 -0.642176 0 2.254526 0 +O O55 1 0.03210236 0.72963018 0.47480662 1 -1.192984 0 -0.362043 -0.632313 0 2.229455 0 +O O56 1 0.94719878 0.88849952 0.68999532 1 -1.198402 0 -0.362581 -0.638191 0 2.252186 0 +O O57 1 0.01321607 0.97401105 0.76960767 1 -1.194773 0 -0.364862 -0.637195 0 2.231138 0 +O O58 1 0.52656127 0.11317197 0.30494298 1 -1.20783 0 -0.363096 -0.641204 0 2.254499 0 +O O59 1 0.75785496 0.03141641 0.22458942 1 -1.190563 0 -0.363352 -0.636609 0 2.225315 0 +O O60 1 0.36226339 0.11289670 0.69061433 1 -1.199793 0 -0.363825 -0.641972 0 2.250258 0 +O O61 1 0.21703458 0.02683867 0.77019396 1 -1.194514 0 -0.363082 -0.634651 0 2.231807 0 +O O62 1 0.17039454 0.88501691 0.30445800 1 -1.203187 0 -0.364949 -0.644213 0 2.253788 0 +O O63 1 0.01936839 0.96603105 0.22426637 1 -1.198658 0 -0.361881 -0.638305 0 2.230931 0 +O O64 1 0.72595460 0.19192472 0.38927964 1 -1.201433 0 -0.365237 -0.644477 0 2.250662 0 +O O65 1 0.49485734 0.27101302 0.47240838 1 -1.191356 0 -0.35969 -0.630663 0 2.229901 0 +O O66 1 0.30538635 0.80735957 0.61025429 1 -1.201625 0 -0.362388 -0.640389 0 2.255133 0 +O O67 1 0.23983575 0.72776438 0.52402048 1 -1.191192 0 -0.360761 -0.632384 0 2.230881 0 +O O68 1 0.37223787 0.00416459 0.50354712 1 -1.255431 0 -0.70792 -1.055681 0 1.949642 0 +O O69 1 0.88509316 0.99767372 0.48840874 1 -1.276432 0 -0.708688 -1.052802 0 1.953871 0 +O O70 1 0.12724627 0.99515167 0.50228279 1 -1.259102 0 -0.708309 -1.057003 0 1.949572 0 +O O71 1 0.62699803 0.00423298 0.49028762 1 -1.27099 0 -0.708794 -1.052405 0 1.953286 0 diff --git a/qmof_database/relaxed_structures/qmof-df4acb0.cif b/qmof_database/relaxed_structures/qmof-df4acb0.cif new file mode 100644 index 0000000000000000000000000000000000000000..5ca5fab7fd2e58972c9082ccafe264fb140a4ff4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-df4acb0.cif @@ -0,0 +1,85 @@ +# generated using pymatgen +data_CoH16PdC12N2(ClO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.47196498 +_cell_length_b 6.73878438 +_cell_length_c 12.37689791 +_cell_angle_alpha 102.62769374 +_cell_angle_beta 98.30924511 +_cell_angle_gamma 94.45250009 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH16PdC12N2(ClO4)2 +_chemical_formula_sum 'Co1 H16 Pd1 C12 N2 Cl2 O8' +_cell_volume 437.84737051 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.00000338 0.50000088 0.49999938 1 1.186014 2.870622 1.78453 2.643 1.15786 2.871587 2.176337 2.702 1.223342 2.897029 2.106132 2.758 0.649834 1.108068 2.854565 2.227497 2.653 +H H1 1 0.83014133 0.65748946 0.25567554 1 0.101147 -0.000106 1.006175 0.0 0.106908 -0.00016 1.076103 0.0 0.110672 -0.000155 1.073656 0.0 0.101678 0.10394 -0.000169 1.078376 0.0 +H H2 1 0.16984730 0.34251173 0.74433330 1 0.101272 -0.000108 1.006062 0.0 0.107 -0.00016 1.076023 0.0 0.110763 -0.000155 1.073576 0.0 0.101745 0.104035 -0.000169 1.078302 0.0 +H H3 1 0.44623260 0.18440708 0.22987916 1 0.11919 0.000135 0.948676 0.0 0.125375 5.1e-05 1.01347 0.0 0.129398 1.4e-05 1.010916 0.0 0.106737 0.122187 9.1e-05 1.015831 0.0 +H H4 1 0.55377622 0.81559522 0.77011567 1 0.119123 0.000133 0.948755 0.0 0.125369 5.1e-05 1.013489 0.0 0.129392 1.4e-05 1.010932 0.0 0.10673 0.122178 9.1e-05 1.015847 0.0 +H H5 1 0.11752868 0.95090713 0.08927313 1 0.08466 -1.5e-05 0.975658 0.0 0.08683 9e-06 1.051176 0.0 0.089846 2e-06 1.047891 0.0 0.100006 0.08467 -1e-06 1.053537 0.0 +H H6 1 0.88247855 0.04909674 0.91072259 1 0.084656 -1.8e-05 0.975754 0.0 0.086869 9e-06 1.051211 0.0 0.089887 2e-06 1.047923 0.0 0.100032 0.084708 -1e-06 1.053577 0.0 +H H7 1 0.48938443 0.44420407 0.11749110 1 0.088663 1.2e-05 0.955531 0.0 0.091326 3.8e-05 1.028713 0.0 0.094336 2.3e-05 1.025337 0.0 0.104633 0.089082 5.4e-05 1.031399 0.0 +H H8 1 0.51060297 0.55578945 0.88251515 1 0.088644 1.4e-05 0.955723 0.0 0.091335 3.7e-05 1.028868 0.0 0.094351 2.3e-05 1.025483 0.0 0.104622 0.089083 5.4e-05 1.031552 0.0 +H H9 1 0.23743252 0.18795944 0.47309873 1 0.425678 -0.000239 0.8771 0.0 0.39257 0.000156 0.943727 0.001 0.404945 -1.6e-05 0.925859 0.0 0.29132 0.383857 0.00036 0.956228 0.001 +H H10 1 0.76257249 0.81204144 0.52690136 1 0.42567 -0.000238 0.877094 0.0 0.392543 0.000157 0.943759 0.001 0.404916 -1.7e-05 0.925893 0.0 0.291328 0.383831 0.00036 0.956261 0.001 +H H11 1 0.46568618 0.35365693 0.55128864 1 0.44361 0.000568 0.840757 0.002 0.42003 0.000712 0.89103 0.002 0.430408 0.0005 0.876107 0.002 0.300106 0.412526 0.000911 0.901715 0.002 +H H12 1 0.53432595 0.64634232 0.44871088 1 0.443643 0.000568 0.840739 0.002 0.42007 0.000711 0.890995 0.002 0.430447 0.0005 0.876073 0.002 0.30012 0.412558 0.000911 0.901686 0.002 +H H13 1 0.15829790 0.53365032 0.30876399 1 0.405194 -0.000455 0.874709 0.0 0.376299 -0.0 0.955355 0.0 0.385905 -9.6e-05 0.941412 0.0 0.282724 0.369581 0.000113 0.965007 0.0 +H H14 1 0.84170362 0.46635211 0.69123365 1 0.405233 -0.000455 0.874696 0.0 0.376333 -0.0 0.955321 0.0 0.385941 -9.7e-05 0.941374 0.0 0.282732 0.369613 0.000113 0.96501 0.0 +H H15 1 0.14492478 0.76234113 0.37698331 1 0.436209 -0.000404 0.857503 0.0 0.403823 -6.3e-05 0.925355 0.0 0.414985 -0.000172 0.909302 0.0 0.296548 0.396201 7e-05 0.936249 0.0 +H H16 1 0.85507675 0.23766131 0.62301513 1 0.436249 -0.000404 0.857476 0.0 0.403859 -6.3e-05 0.925314 0.0 0.415024 -0.000172 0.909255 0.0 0.296549 0.396236 7e-05 0.93621 0.0 +Pd Pd17 1 0.99999644 0.50000199 0.00000095 1 0.406004 -0.002736 2.711813 -0.001 0.343296 -0.001269 3.264602 0.0 0.372782 -0.000416 3.232388 0.0 0.706258 0.326932 -0.003643 3.285648 -0.001 +C C18 1 0.66761656 0.94059651 0.25487425 1 -0.002349 0.003953 3.698255 0.006 0.014332 0.001878 3.930921 0.003 0.013422 0.001579 3.947614 0.002 0.003783 0.014252 0.001758 3.921159 0.003 +C C19 1 0.33238458 0.05940291 0.74512785 1 -0.002276 0.003945 3.698491 0.006 0.014438 0.00188 3.931085 0.003 0.013525 0.001578 3.947779 0.002 0.003821 0.014356 0.001758 3.921326 0.003 +C C20 1 0.27913300 0.89240816 0.12804082 1 0.110078 0.000525 3.6593 0.001 0.077083 -0.000102 3.912718 0.0 0.084429 0.000101 3.92876 0.0 0.030317 0.071738 -0.000675 3.903124 0.0 +C C21 1 0.72086809 0.10759123 0.87195886 1 0.110105 0.000539 3.65923 0.001 0.077078 -0.000101 3.912586 0.0 0.084423 0.000102 3.928627 0.0 0.030326 0.071735 -0.000675 3.902988 0.0 +C C22 1 0.67865411 0.73066229 0.22078278 1 -0.102516 -0.003032 3.727541 -0.002 -0.128687 -0.000761 3.984054 0.0 -0.132356 -0.000498 4.000738 0.0 -0.083588 -0.126975 -0.001704 3.974307 -0.001 +C C23 1 0.32132998 0.26933428 0.77921878 1 -0.10269 -0.003011 3.727435 -0.002 -0.128887 -0.000762 3.984008 0.0 -0.132556 -0.000499 4.000696 0.0 -0.083681 -0.127179 -0.001705 3.974269 -0.001 +C C24 1 0.48759568 0.60882705 0.14336046 1 0.09426 0.001209 3.693455 0.002 0.060109 0.000391 3.954179 0.001 0.068414 0.000357 3.966952 0.0 0.022715 0.054023 0.000395 3.947191 0.001 +C C25 1 0.51240211 0.39117399 0.85664648 1 0.094379 0.001208 3.693607 0.002 0.060205 0.000391 3.954295 0.001 0.068492 0.000358 3.9671 0.0 0.02279 0.054128 0.000395 3.947293 0.001 +C C26 1 0.46372054 0.02174523 0.20598098 1 -0.088089 -0.003716 3.683825 -0.002 -0.112077 -0.001079 3.933543 -0.001 -0.115427 -0.000842 3.950725 0.0 -0.074439 -0.110445 -0.002036 3.923348 -0.001 +C C27 1 0.53627287 0.97825269 0.79401484 1 -0.088073 -0.003705 3.684009 -0.002 -0.112127 -0.00108 3.933691 -0.001 -0.115477 -0.000841 3.950877 0.0 -0.074471 -0.110488 -0.002035 3.923496 -0.001 +C C28 1 0.86581920 0.07534120 0.34305372 1 0.667583 -0.009946 3.851945 -0.007 0.61853 -0.003555 4.148778 -0.001 0.655286 -0.00156 4.13823 0.0 0.218386 0.5923 -0.006607 4.156361 -0.003 +C C29 1 0.13417658 0.92465979 0.65694502 1 0.667567 -0.009935 3.851993 -0.007 0.618534 -0.003556 4.148771 -0.001 0.655291 -0.001558 4.138225 0.0 0.218368 0.592302 -0.006608 4.156365 -0.003 +N N30 1 0.28921863 0.68853388 0.09873876 1 -0.211916 -0.003562 3.454046 -0.003 -0.139237 -0.001428 3.727581 -0.001 -0.156701 -0.000818 3.747195 -0.001 -0.36927 -0.128649 -0.003308 3.714824 -0.003 +N N31 1 0.71077512 0.31146563 0.90126211 1 -0.211986 -0.003605 3.454217 -0.003 -0.139263 -0.001428 3.727699 -0.001 -0.156725 -0.00082 3.747316 -0.001 -0.369327 -0.128676 -0.003307 3.714942 -0.003 +Cl Cl32 1 0.98844267 0.31989584 0.13871505 1 -0.433808 -0.000137 1.156748 0.0 -0.397158 -0.000116 1.46343 0.0 -0.415877 -0.000112 1.44578 0.0 -0.260304 -0.384279 -0.000227 1.475469 0.0 +Cl Cl33 1 0.01155705 0.68010664 0.86128491 1 -0.433816 -0.000138 1.156734 0.0 -0.39718 -0.000116 1.46343 0.0 -0.415899 -0.000113 1.44578 0.0 -0.260313 -0.384301 -0.000226 1.475467 0.0 +O O34 1 0.81723486 0.25736318 0.37927397 1 -0.629728 0.032918 2.069742 0.064 -0.592612 0.024155 2.335798 0.043 -0.625594 0.018694 2.321229 0.033 -0.315795 -0.56786 0.030161 2.34509 0.053 +O O35 1 0.18276843 0.74263919 0.62072053 1 -0.629773 0.032919 2.06966 0.064 -0.592673 0.024157 2.335724 0.043 -0.625648 0.018694 2.321132 0.033 -0.315801 -0.567915 0.030163 2.345017 0.053 +O O36 1 0.06419958 0.00159914 0.37513033 1 -0.626542 -0.002887 1.99338 -0.001 -0.561956 -0.002113 2.205136 -0.001 -0.588245 -0.001416 2.195188 -0.001 -0.302762 -0.544208 -0.003022 2.212368 -0.001 +O O37 1 0.93579970 0.99840030 0.62487086 1 -0.626528 -0.002885 1.993502 -0.001 -0.561957 -0.002112 2.205256 -0.001 -0.588247 -0.001415 2.195307 -0.001 -0.302753 -0.544202 -0.003022 2.212493 -0.001 +O O38 1 0.20026283 0.62616295 0.38427358 1 -0.822373 0.022182 1.9575 0.041 -0.777629 0.020756 2.159221 0.034 -0.80245 0.016296 2.124814 0.027 -0.551007 -0.758958 0.025325 2.183002 0.041 +O O39 1 0.79974259 0.37384096 0.61572366 1 -0.822453 0.02218 1.957487 0.041 -0.777665 0.020756 2.159073 0.034 -0.802485 0.016297 2.124666 0.027 -0.550987 -0.758994 0.025323 2.182888 0.041 +O O40 1 0.28360489 0.32326688 0.52882524 1 -0.854968 0.029054 1.94235 0.051 -0.814462 0.026073 2.144872 0.04 -0.843482 0.019814 2.109364 0.031 -0.579858 -0.790517 0.03305 2.168959 0.05 +O O41 1 0.71640435 0.67673846 0.47116754 1 -0.854949 0.029053 1.942268 0.051 -0.814433 0.026072 2.1448 0.04 -0.843451 0.019813 2.1093 0.031 -0.579852 -0.790477 0.033049 2.168898 0.05 diff --git a/qmof_database/relaxed_structures/qmof-e0aad2e.cif b/qmof_database/relaxed_structures/qmof-e0aad2e.cif new file mode 100644 index 0000000000000000000000000000000000000000..bf49098c5e0d1506be939fa2b6746dc5e99ae5a5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e0aad2e.cif @@ -0,0 +1,174 @@ +# generated using pymatgen +data_MnH16(C11O4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.05894495 +_cell_length_b 16.08195620 +_cell_length_c 16.43437770 +_cell_angle_alpha 108.84321931 +_cell_angle_beta 102.09655673 +_cell_angle_gamma 106.29233139 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH16(C11O4)2 +_chemical_formula_sum 'Mn3 H48 C66 O24' +_cell_volume 2959.17683111 +_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 +Mn Mn0 1 0.19751419 0.37237194 0.40686511 1 1.70138 3.796194 0.777223 1.163421 3.91515 2.704302 3.766 +Mn Mn1 1 0.80248972 0.62763006 0.59313172 1 1.701334 3.796135 0.777261 1.163483 3.915084 2.704268 3.766 +Mn Mn2 1 0.49999554 0.50000700 0.50000557 1 1.644726 4.331993 0.676975 1.150502 4.430413 2.464339 4.295 +H H3 1 0.31795320 0.11743960 0.87409679 1 0.045937 6.8e-05 0.105278 0.079074 3.9e-05 0.971632 0.0 +H H4 1 0.45278988 0.20217851 0.95334212 1 0.099012 1.1e-05 0.107016 0.076979 6e-06 0.995846 0.0 +H H5 1 0.54554251 0.34658705 0.25564087 1 0.090338 0.000147 0.108614 0.11256 -0.000168 1.000724 0.0 +H H6 1 0.55604729 0.23827355 0.11165323 1 0.079121 -5.1e-05 0.103155 0.118209 -6e-05 1.019553 0.0 +H H7 1 0.20108498 0.07220195 0.02947569 1 0.08239 1.8e-05 0.10612 0.121343 -2.1e-05 0.990474 0.0 +H H8 1 0.55594587 0.23287326 0.71922057 1 0.049002 -0.000102 0.106059 0.117927 -0.000109 1.013851 0.0 +H H9 1 0.17821686 0.62832286 0.62708182 1 0.083873 0.000241 0.111294 0.115957 -7.6e-05 0.984673 0.0 +H H10 1 0.53575573 0.33075000 0.63186660 1 0.095919 0.000166 0.114345 0.121234 -0.000212 0.981782 0.0 +H H11 1 0.61602537 0.04864162 0.87947751 1 0.064258 8.3e-05 0.108982 0.086273 4.8e-05 0.969323 0.0 +H H12 1 0.55520009 0.05291630 0.96798231 1 0.061469 5.9e-05 0.104123 0.07223 3.7e-05 1.019356 0.0 +H H13 1 0.52975075 0.09227052 0.75344944 1 0.075196 0.000114 0.10949 0.083634 6.7e-05 0.970279 0.0 +H H14 1 0.53321874 0.20027348 0.83406909 1 0.059206 0.000115 0.107098 0.078144 6.5e-05 0.990066 0.0 +H H15 1 0.24911791 0.79742706 0.73311699 1 0.071953 0.000126 0.098119 0.107464 3.5e-05 1.062683 0.0 +H H16 1 0.72111125 0.06788137 0.03184101 1 0.102243 -5.1e-05 0.100452 0.108435 -7e-05 1.078133 0.0 +H H17 1 0.45860066 0.68637907 0.52751355 1 0.133998 0.000523 0.108466 0.110396 -9.8e-05 1.044644 0.0 +H H18 1 0.53114458 0.85719746 0.63398759 1 0.081934 -7.1e-05 0.10966 0.124541 -0.000107 0.980848 0.0 +H H19 1 0.88681436 0.12777449 0.17016612 1 0.064503 0.000415 0.108054 0.110091 0.000172 0.987453 0.0 +H H20 1 0.30289984 0.96083340 0.76502996 1 0.071989 0.000167 0.110493 0.085236 0.000109 0.968745 0.0 +H H21 1 0.37745917 0.93477451 0.85216351 1 0.07105 0.000142 0.102766 0.074055 7.6e-05 1.006905 0.0 +H H22 1 0.19184863 0.18097855 0.17511638 1 0.086323 0.00032 0.109393 0.114441 -1.3e-05 0.992623 0.0 +H H23 1 0.76997537 0.35660106 0.06846909 1 0.077839 2.8e-05 0.110973 0.126589 -1e-06 0.981521 0.0 +H H24 1 0.94188527 0.41512771 0.20488061 1 0.124674 1e-05 0.113606 0.118299 -0.000197 0.977437 0.0 +H H25 1 0.19251895 0.10473963 0.63989146 1 0.08182 -3e-05 0.109949 0.124968 -4.8e-05 0.984922 0.0 +H H26 1 0.17393485 0.20312884 0.55044983 1 0.108704 9e-06 0.113548 0.118734 -0.000327 0.984293 0.0 +H H27 1 0.68205670 0.88256738 0.12591480 1 0.045762 6.8e-05 0.105177 0.078917 3.9e-05 0.971655 0.0 +H H28 1 0.54722259 0.79781998 0.04666118 1 0.099143 1.1e-05 0.106941 0.07685 6e-06 0.995764 0.0 +H H29 1 0.45446583 0.65341992 0.74437045 1 0.090584 0.000147 0.108582 0.112527 -0.000168 1.000915 0.0 +H H30 1 0.44396699 0.76173274 0.88836073 1 0.0792 -5.1e-05 0.10315 0.118175 -6e-05 1.019473 0.0 +H H31 1 0.79892785 0.92780433 0.97052767 1 0.082373 1.8e-05 0.106174 0.121387 -2.1e-05 0.990462 0.0 +H H32 1 0.44404675 0.76711737 0.28076953 1 0.048969 -0.000102 0.106085 0.118008 -0.000109 1.013722 0.0 +H H33 1 0.82177688 0.37167415 0.37292264 1 0.084066 0.000241 0.111269 0.115954 -7.7e-05 0.984735 0.0 +H H34 1 0.46423591 0.66924204 0.36812681 1 0.095849 0.000166 0.114306 0.121209 -0.000212 0.98174 0.0 +H H35 1 0.38397810 0.95135754 0.12051592 1 0.064408 8.3e-05 0.108985 0.086218 4.8e-05 0.969362 0.0 +H H36 1 0.44480948 0.94708430 0.03201445 1 0.064638 5.8e-05 0.104134 0.072182 3.7e-05 1.019276 0.0 +H H37 1 0.47024796 0.90772863 0.24654803 1 0.075206 0.000115 0.109486 0.083669 6.7e-05 0.970222 0.0 +H H38 1 0.46677667 0.79972353 0.16592653 1 0.059182 0.000115 0.107108 0.077256 6.5e-05 0.990753 0.0 +H H39 1 0.75088054 0.20256996 0.26688890 1 0.07195 0.000126 0.098153 0.107469 3.5e-05 1.062636 0.0 +H H40 1 0.27889149 0.93212345 0.96816380 1 0.102174 -5.1e-05 0.100407 0.108274 -7e-05 1.07805 0.0 +H H41 1 0.54138579 0.31361720 0.47248211 1 0.135608 0.000523 0.108456 0.110361 -9.8e-05 1.044707 0.0 +H H42 1 0.46884717 0.14279671 0.36601077 1 0.081953 -7.1e-05 0.109644 0.124554 -0.000107 0.980848 0.0 +H H43 1 0.11318158 0.87223103 0.82984260 1 0.064537 0.000415 0.108041 0.110066 0.000172 0.98753 0.0 +H H44 1 0.69709847 0.03916504 0.23497453 1 0.071955 0.000167 0.11051 0.085192 0.000109 0.968829 0.0 +H H45 1 0.62254431 0.06522678 0.14784398 1 0.071323 0.000142 0.102734 0.074048 7.6e-05 1.006964 0.0 +H H46 1 0.80815684 0.81902699 0.82488426 1 0.086233 0.00032 0.109378 0.114424 -1.3e-05 0.992695 0.0 +H H47 1 0.23003319 0.64339529 0.93151826 1 0.076958 2.8e-05 0.110935 0.126507 -1e-06 0.981495 0.0 +H H48 1 0.05811731 0.58487640 0.79510995 1 0.124672 1e-05 0.113599 0.118292 -0.000197 0.977335 0.0 +H H49 1 0.80747112 0.89524887 0.36010058 1 0.081911 -3e-05 0.110018 0.125011 -4.8e-05 0.984973 0.0 +H H50 1 0.82605618 0.79686179 0.44954121 1 0.108568 9e-06 0.113579 0.118777 -0.000327 0.984292 0.0 +C C51 1 0.36325602 0.33469087 0.31061072 1 1.576005 0.017555 0.239848 0.607912 0.016815 4.133286 0.016 +C C52 1 0.40020031 0.12605220 0.91751369 1 0.391425 0.000212 -0.06209 -0.020207 0.000224 3.850218 0.0 +C C53 1 0.47031696 0.28696072 0.20534564 1 -0.061604 0.003868 -0.075818 -0.056376 0.002821 3.969623 0.002 +C C54 1 0.47612856 0.22665310 0.12526125 1 -0.000554 -0.001019 -0.10376 -0.207493 -0.001079 3.989123 -0.001 +C C55 1 0.37844256 0.14956130 0.06253483 1 0.408662 0.004176 0.080136 0.258575 0.003382 4.054895 0.003 +C C56 1 0.27588890 0.13237831 0.07982534 1 -0.036986 -0.00103 -0.105097 -0.20879 -0.001109 4.012304 -0.001 +C C57 1 0.47204348 0.22640836 0.68338001 1 0.024063 -0.000725 -0.114172 -0.236715 -0.000779 4.019958 -0.001 +C C58 1 0.37448975 0.16409181 0.68634428 1 0.437757 0.004643 0.08988 0.27319 0.003709 4.058594 0.003 +C C59 1 0.73493617 0.20949704 0.04217355 1 0.42974 0.003102 0.086583 0.267073 0.002482 4.062717 0.002 +C C60 1 0.31446946 0.64656229 0.57142317 1 -0.035001 -0.003846 -0.028559 -0.077383 -0.005517 4.024219 -0.004 +C C61 1 0.25552387 0.67869017 0.62894093 1 -0.061586 0.00732 -0.07157 -0.049075 0.005567 3.959949 0.005 +C C62 1 0.46033175 0.07616748 0.85924648 1 0.080354 -1e-06 -0.020684 0.043358 -1.8e-05 3.830248 0.0 +C C63 1 0.46090460 0.28096828 0.63381919 1 -0.058469 0.004736 -0.075832 -0.052626 0.003478 3.98058 0.003 +C C64 1 0.57257109 0.08535352 0.92027837 1 0.416952 1.3e-05 -0.062652 -0.026331 2.5e-05 3.849172 0.0 +C C65 1 0.48296748 0.12407538 0.79436919 1 0.408807 -3e-05 -0.060074 -0.024748 -1.1e-05 3.855023 0.0 +C C66 1 0.29550652 0.77383434 0.68848503 1 0.030438 -0.000785 -0.111018 -0.228786 -0.000837 3.996564 -0.001 +C C67 1 0.76775590 0.14391374 0.06919309 1 -0.01636 -0.000678 -0.116507 -0.241533 -0.00073 4.025644 -0.001 +C C68 1 0.39558399 0.83726441 0.69010564 1 0.469111 0.005747 0.09239 0.27553 0.004605 4.05435 0.004 +C C69 1 0.41357006 0.71163688 0.57271677 1 -0.005144 0.005471 -0.077051 -0.06087 0.003997 3.979674 0.003 +C C70 1 0.45395636 0.80610326 0.63144959 1 -0.048148 -0.001307 -0.102907 -0.203416 -0.001421 3.99723 -0.001 +C C71 1 0.86114699 0.17731903 0.14672653 1 -0.065407 0.003506 -0.081101 -0.066715 0.002636 3.99817 0.002 +C C72 1 0.02158855 0.30633697 0.27817484 1 1.48589 0.012813 0.206851 0.551005 0.01433 4.178996 0.011 +C C73 1 0.92419653 0.27459417 0.19595771 1 -0.005784 -0.002378 -0.026583 -0.060648 -0.003533 4.018918 -0.003 +C C74 1 0.36792696 0.27054109 0.22358113 1 0.018725 -0.003513 -0.021396 -0.059139 -0.004605 3.977723 -0.004 +C C75 1 0.27742329 0.54625167 0.51098048 1 1.474189 0.025188 0.223208 0.580715 0.02538 4.125444 0.022 +C C76 1 0.34482406 0.33391980 0.53590855 1 1.506648 0.021135 0.242345 0.606137 0.019771 4.140849 0.022 +C C77 1 0.35394591 0.27365782 0.58650436 1 -0.00041 -0.006735 -0.03007 -0.078946 -0.008672 4.02064 -0.007 +C C78 1 0.38728029 0.97038125 0.80559466 1 0.389767 -2.2e-05 -0.059659 -0.019946 3e-06 3.84053 0.0 +C C79 1 0.27096556 0.19280107 0.16037548 1 -0.016291 0.005109 -0.078174 -0.063311 0.003933 3.98022 0.003 +C C80 1 0.79758702 0.30736320 0.09106521 1 0.020538 -0.000618 -0.102558 -0.207774 -0.000615 3.997217 0.0 +C C81 1 0.89241442 0.33944120 0.16667299 1 -0.056885 0.003373 -0.074331 -0.062096 0.002408 3.978203 0.002 +C C82 1 0.26674988 0.15463293 0.63733860 1 -0.039142 -0.000901 -0.10369 -0.208725 -0.000926 4.004008 -0.001 +C C83 1 0.25685828 0.20909893 0.58803536 1 -0.004533 0.004439 -0.078808 -0.064502 0.003313 3.997287 0.003 +C C84 1 0.63674390 0.66531465 0.68939321 1 1.575756 0.017559 0.239873 0.608023 0.016815 4.133202 0.016 +C C85 1 0.59980946 0.87395266 0.08249539 1 0.391412 0.000212 -0.061824 -0.019739 0.000224 3.849547 0.0 +C C86 1 0.52969125 0.71304413 0.79466256 1 -0.062233 0.003869 -0.075763 -0.056262 0.002821 3.969857 0.002 +C C87 1 0.52388513 0.77335177 0.87474851 1 0.000521 -0.001019 -0.103721 -0.207418 -0.001079 3.989232 -0.001 +C C88 1 0.62157427 0.85044357 0.93747488 1 0.407964 0.004177 0.080178 0.258519 0.003382 4.055053 0.003 +C C89 1 0.72412391 0.86762797 0.92017923 1 -0.037517 -0.00103 -0.105265 -0.208956 -0.001109 4.012367 -0.001 +C C90 1 0.52794992 0.77358227 0.31661084 1 0.024129 -0.000725 -0.11418 -0.236684 -0.000779 4.019899 -0.001 +C C91 1 0.62550819 0.83590026 0.31364840 1 0.438112 0.004644 0.089955 0.2733 0.00371 4.058565 0.003 +C C92 1 0.26506872 0.79050354 0.95782057 1 0.429566 0.003102 0.08651 0.266899 0.002482 4.062782 0.002 +C C93 1 0.68551898 0.35343683 0.42857920 1 -0.035431 -0.003845 -0.028649 -0.077489 -0.005517 4.02435 -0.004 +C C94 1 0.74446800 0.32130966 0.37106347 1 -0.061223 0.00732 -0.071545 -0.049109 0.005567 3.959744 0.005 +C C95 1 0.53966724 0.92383237 0.14075369 1 0.080265 -1e-06 -0.020729 0.043386 -1.8e-05 3.829967 0.0 +C C96 1 0.53909254 0.71902378 0.36617458 1 -0.058552 0.004737 -0.07582 -0.052669 0.003479 3.980617 0.003 +C C97 1 0.42743455 0.91464707 0.07971832 1 0.413624 1.2e-05 -0.062651 -0.026163 2.4e-05 3.848838 0.0 +C C98 1 0.51702855 0.87592305 0.20562942 1 0.408764 -3e-05 -0.060066 -0.02403 -1.2e-05 3.854548 0.0 +C C99 1 0.70449018 0.22616409 0.31152282 1 0.030887 -0.000785 -0.110931 -0.228589 -0.000837 3.996545 -0.001 +C C100 1 0.23224188 0.85608682 0.93080345 1 -0.016092 -0.000679 -0.116385 -0.241097 -0.00073 4.025188 -0.001 +C C101 1 0.60441262 0.16273544 0.30989655 1 0.468879 0.005747 0.092342 0.275439 0.004605 4.05465 0.004 +C C102 1 0.58641668 0.28836010 0.42728099 1 -0.006984 0.005471 -0.076969 -0.060734 0.003996 3.979795 0.003 +C C103 1 0.54603882 0.19389163 0.36855202 1 -0.048195 -0.001307 -0.102883 -0.203409 -0.001421 3.997293 -0.001 +C C104 1 0.13884511 0.82268293 0.85327310 1 -0.0656 0.003506 -0.081119 -0.066783 0.002636 3.998126 0.002 +C C105 1 0.97840384 0.69366570 0.72182750 1 1.485772 0.012813 0.206954 0.5513 0.01433 4.178938 0.011 +C C106 1 0.07580080 0.72540710 0.80403836 1 -0.005808 -0.002379 -0.026473 -0.060523 -0.003534 4.019031 -0.003 +C C107 1 0.63208238 0.72946447 0.77642445 1 0.018765 -0.00351 -0.02138 -0.059219 -0.004601 3.977795 -0.004 +C C108 1 0.72255779 0.45374671 0.48901917 1 1.474459 0.025184 0.223184 0.580659 0.025378 4.125537 0.022 +C C109 1 0.65517263 0.66608005 0.46408696 1 1.506496 0.021139 0.242353 0.606066 0.019773 4.141038 0.022 +C C110 1 0.64605551 0.72633850 0.41348905 1 -0.00053 -0.006733 -0.029982 -0.078916 -0.008671 4.020694 -0.007 +C C111 1 0.61272057 0.02961578 0.19440618 1 0.389518 -2.2e-05 -0.059623 -0.019819 3e-06 3.840753 0.0 +C C112 1 0.72904538 0.80720450 0.83962794 1 -0.01612 0.00511 -0.07814 -0.063171 0.003934 3.980218 0.003 +C C113 1 0.20241667 0.69263809 0.90892406 1 0.021636 -0.000619 -0.102562 -0.207708 -0.000615 3.997185 0.0 +C C114 1 0.10758548 0.66056220 0.83331810 1 -0.056856 0.003373 -0.074407 -0.062221 0.002408 3.978339 0.002 +C C115 1 0.73324759 0.84535984 0.36265423 1 -0.04008 -0.000901 -0.10377 -0.208829 -0.000926 4.004038 -0.001 +C C116 1 0.74313877 0.79089455 0.41195396 1 -0.003994 0.004439 -0.078866 -0.06449 0.003314 3.997393 0.003 +O O117 1 0.45033428 0.40782513 0.36256919 1 -1.186406 0.055733 -0.290026 -0.540538 0.039759 2.323461 0.025 +O O118 1 0.64204152 0.18439207 0.96961583 1 -1.08862 0.001344 -0.179732 -0.204304 0.000968 2.56215 0.001 +O O119 1 0.38209564 0.08666991 0.98316183 1 -1.098109 0.000926 -0.204056 -0.245814 0.000586 2.528747 0.001 +O O120 1 0.44401335 0.93115583 0.74674977 1 -1.088442 0.00248 -0.176924 -0.200769 0.001786 2.578827 0.002 +O O121 1 0.37581737 0.11040564 0.73576452 1 -1.072105 0.002359 -0.175913 -0.198288 0.00173 2.557435 0.002 +O O122 1 0.18334766 0.48371884 0.50095464 1 -1.109781 0.034144 -0.29181 -0.498171 0.018759 2.144666 0.006 +O O123 1 0.26896701 0.30830819 0.32583274 1 -1.150386 0.063622 -0.304294 -0.547729 0.043838 2.347041 0.03 +O O124 1 0.33932049 0.51794082 0.46521898 1 -1.19994 0.119062 -0.300539 -0.58917 0.09265 2.360513 0.07 +O O125 1 0.43448326 0.38808743 0.53365070 1 -1.187249 0.056349 -0.28818 -0.547531 0.040425 2.400274 0.022 +O O126 1 0.02965364 0.25458863 0.32153468 1 -1.147162 0.067466 -0.302604 -0.526237 0.050153 2.087836 0.045 +O O127 1 0.10243697 0.38903899 0.30693926 1 -1.10223 -0.001173 -0.3064 -0.507348 -0.015855 2.147192 -0.024 +O O128 1 0.24399590 0.32666152 0.49682955 1 -1.112841 0.024229 -0.299384 -0.516997 0.006682 2.333414 -0.01 +O O129 1 0.54965781 0.59218745 0.63743620 1 -1.186239 0.055763 -0.290091 -0.540616 0.039771 2.323517 0.025 +O O130 1 0.35796678 0.81560570 0.03038105 1 -1.088545 0.001343 -0.179712 -0.20433 0.000968 2.56176 0.001 +O O131 1 0.61792061 0.91334064 0.01684651 1 -1.097806 0.000926 -0.204115 -0.245961 0.000586 2.528489 0.001 +O O132 1 0.55598734 0.06883908 0.25325098 1 -1.088489 0.00248 -0.176978 -0.200899 0.001785 2.578923 0.002 +O O133 1 0.62418195 0.88959138 0.26423361 1 -1.07182 0.00236 -0.175957 -0.198271 0.001731 2.557096 0.002 +O O134 1 0.81664408 0.51627887 0.49904664 1 -1.109823 0.034145 -0.291919 -0.498279 0.018758 2.144459 0.006 +O O135 1 0.73102822 0.69168315 0.67416290 1 -1.15019 0.063637 -0.304281 -0.547775 0.043862 2.347183 0.03 +O O136 1 0.66066997 0.48206255 0.53477351 1 -1.200178 0.11904 -0.30048 -0.589057 0.092629 2.360813 0.07 +O O137 1 0.56551943 0.61191740 0.46635837 1 -1.186915 0.056345 -0.288153 -0.547493 0.040439 2.40046 0.022 +O O138 1 0.97033322 0.74542110 0.67847317 1 -1.147197 0.067472 -0.302745 -0.526471 0.050162 2.087713 0.045 +O O139 1 0.89757234 0.61096444 0.69305409 1 -1.102224 -0.001166 -0.306327 -0.507355 -0.01586 2.147467 -0.024 +O O140 1 0.75599747 0.67333265 0.50316543 1 -1.112796 0.024232 -0.299474 -0.517054 0.006689 2.333544 -0.01 diff --git a/qmof_database/relaxed_structures/qmof-e0ad82f.cif b/qmof_database/relaxed_structures/qmof-e0ad82f.cif new file mode 100644 index 0000000000000000000000000000000000000000..bce5449262bc28a94c6b4301345ecb036e791f72 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e0ad82f.cif @@ -0,0 +1,361 @@ +# generated using pymatgen +data_ZnH16C18(NO)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.87878701 +_cell_length_b 18.37655524 +_cell_length_c 18.37655035 +_cell_angle_alpha 75.88889303 +_cell_angle_beta 62.67803573 +_cell_angle_gamma 62.67838775 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH16C18(NO)3 +_chemical_formula_sum 'Zn8 H128 C144 N24 O24' +_cell_volume 4495.16113644 +_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 0.73580217 0.59516252 0.13532492 1 1.254665 0 0.717841 0.768431 0 2.481018 0 +Zn Zn1 1 0.53365530 0.63526188 0.09525172 1 1.255975 0 0.718607 0.769423 0 2.480776 0 +Zn Zn2 1 0.76418966 0.86468185 0.40483832 1 1.254704 0 0.717901 0.768517 0 2.480912 0 +Zn Zn3 1 0.96634209 0.90474657 0.36474259 1 1.256055 0 0.71861 0.769399 0 2.480624 0 +Zn Zn4 1 0.26418944 0.40484169 0.86468108 1 1.254699 0 0.717874 0.768466 0 2.480955 0 +Zn Zn5 1 0.46634145 0.36473987 0.90475104 1 1.2559 0 0.718572 0.769395 0 2.480769 0 +Zn Zn6 1 0.23580691 0.13532297 0.59515940 1 1.254691 0 0.717847 0.76842 0 2.481069 0 +Zn Zn7 1 0.03365557 0.09525335 0.63526187 1 1.256036 0 0.718604 0.769395 0 2.480689 0 +H H8 1 0.82645924 0.16922139 0.66872047 1 0.562922 0 0.312259 0.27444 0 1.011381 0 +H H9 1 0.33558321 0.16881989 0.66926655 1 0.575349 0 0.312475 0.275088 0 1.010097 0 +H H10 1 0.67354444 0.33127598 0.83077703 1 0.563101 0 0.31225 0.274422 0 1.011404 0 +H H11 1 0.16441686 0.33073210 0.83118165 1 0.575452 0 0.312483 0.275187 0 1.009952 0 +H H12 1 0.17354442 0.83077424 0.33127865 1 0.562922 0 0.312293 0.274494 0 1.011357 0 +H H13 1 0.66441479 0.83118187 0.33072860 1 0.57548 0 0.312474 0.275158 0 1.009912 0 +H H14 1 0.32645834 0.66872149 0.16922147 1 0.562887 0 0.312246 0.274429 0 1.011409 0 +H H15 1 0.83558107 0.66926721 0.16882067 1 0.575424 0 0.312501 0.275154 0 1.010009 0 +H H16 1 0.81118789 0.38931070 0.27806264 1 0.07613 0 0.104639 0.111733 0 1.000588 0 +H H17 1 0.52151922 0.77812942 0.88917671 1 0.088431 0 0.10345 0.1092 0 1.002005 0 +H H18 1 0.68880669 0.72194360 0.61069370 1 0.076178 0 0.104609 0.111741 0 1.000533 0 +H H19 1 0.97846714 0.11082042 0.22187234 1 0.088268 0 0.103477 0.109237 0 1.00197 0 +H H20 1 0.18880814 0.61068983 0.72194237 1 0.076066 0 0.104608 0.111681 0 1.000635 0 +H H21 1 0.47847086 0.22188214 0.11082812 1 0.08658 0 0.103455 0.109213 0 1.00191 0 +H H22 1 0.31118772 0.27806306 0.38930885 1 0.076096 0 0.104613 0.111709 0 1.000604 0 +H H23 1 0.02152149 0.88918010 0.77813040 1 0.088381 0 0.103517 0.109263 0 1.001996 0 +H H24 1 0.83195010 0.28496191 0.39174004 1 0.055772 0 0.100947 0.104158 0 0.994836 0 +H H25 1 0.49123741 0.89187464 0.78494086 1 0.064297 0 0.100841 0.104915 0 0.994279 0 +H H26 1 0.66804367 0.60826495 0.71504335 1 0.055492 0 0.100925 0.104125 0 0.994745 0 +H H27 1 0.00876151 0.21506089 0.10813240 1 0.064117 0 0.10082 0.104844 0 0.994363 0 +H H28 1 0.16804408 0.71504107 0.60826406 1 0.055322 0 0.100888 0.104097 0 0.994703 0 +H H29 1 0.50876036 0.10814060 0.21506901 1 0.064294 0 0.100845 0.104914 0 0.994332 0 +H H30 1 0.33195097 0.39173987 0.28496065 1 0.055567 0 0.100938 0.10415 0 0.994826 0 +H H31 1 0.99123757 0.78494454 0.89187552 1 0.064326 0 0.100864 0.104927 0 0.994243 0 +H H32 1 0.90277344 0.43436145 0.47962217 1 0.05296 0 0.100693 0.102568 0 0.997628 0 +H H33 1 0.18326676 0.97957494 0.93455573 1 0.036335 0 0.101756 0.1045 0 0.998738 0 +H H34 1 0.59724190 0.52037183 0.56563369 1 0.053272 0 0.100716 0.102533 0 0.997672 0 +H H35 1 0.31672680 0.06544808 0.02043021 1 0.036348 0 0.101799 0.104591 0 0.998661 0 +H H36 1 0.09723495 0.56563541 0.52037299 1 0.052866 0 0.1007 0.102526 0 0.997641 0 +H H37 1 0.81672757 0.02042621 0.06544387 1 0.036142 0 0.10177 0.104576 0 0.998691 0 +H H38 1 0.40277369 0.47962258 0.43436061 1 0.052979 0 0.100735 0.102637 0 0.997573 0 +H H39 1 0.68326918 0.93455245 0.97957100 1 0.036248 0 0.101751 0.104504 0 0.998796 0 +H H40 1 0.88063264 0.53871235 0.36616794 1 0.098703 0 0.107111 0.111433 0 0.999858 0 +H H41 1 0.21473061 0.86607468 0.03874749 1 0.095265 0 0.106779 0.11087 0 0.99873 0 +H H42 1 0.61938270 0.63382630 0.46128537 1 0.09836 0 0.10718 0.111468 0 0.99976 0 +H H43 1 0.28526867 0.96125541 0.13393073 1 0.095318 0 0.106736 0.110759 0 0.99859 0 +H H44 1 0.11938129 0.46128267 0.63382474 1 0.098639 0 0.107135 0.111422 0 0.99978 0 +H H45 1 0.78526990 0.13392892 0.96125102 1 0.095276 0 0.106786 0.110885 0 0.998671 0 +H H46 1 0.38062499 0.36616933 0.53871366 1 0.098832 0 0.107181 0.111527 0 0.999732 0 +H H47 1 0.71473317 0.03874696 0.86607295 1 0.09529 0 0.106781 0.110857 0 0.998739 0 +H H48 1 0.65812207 0.31405150 0.65791533 1 0.07058 0 0.097506 0.144615 0 1.002812 0 +H H49 1 0.36990118 0.15800739 0.81402318 1 0.035715 0 0.097244 0.14427 0 1.003489 0 +H H50 1 0.84188233 0.34208476 0.68594460 1 0.070342 0 0.097484 0.144571 0 1.002864 0 +H H51 1 0.13009328 0.18597441 0.84199708 1 0.035806 0 0.097265 0.144295 0 1.00344 0 +H H52 1 0.34187780 0.68594658 0.34208808 1 0.070394 0 0.097513 0.144646 0 1.002792 0 +H H53 1 0.63009642 0.84199804 0.18597395 1 0.035842 0 0.097273 0.144321 0 1.003481 0 +H H54 1 0.15812259 0.65791516 0.31405129 1 0.070567 0 0.097485 0.144574 0 1.0028 0 +H H55 1 0.86990575 0.81402121 0.15800676 1 0.035756 0 0.097257 0.144283 0 1.003437 0 +H H56 1 0.68183346 0.25840565 0.57883641 1 0.064884 0 0.09461 0.138611 0 1.019099 0 +H H57 1 0.48087706 0.07896980 0.75840658 1 0.080492 0 0.094732 0.138486 0 1.018418 0 +H H58 1 0.81817126 0.42116220 0.74158976 1 0.064836 0 0.09461 0.13857 0 1.019126 0 +H H59 1 0.01912332 0.24159084 0.92103402 1 0.080479 0 0.094738 0.138508 0 1.018407 0 +H H60 1 0.31816867 0.74159182 0.42116346 1 0.064943 0 0.094593 0.138567 0 1.019113 0 +H H61 1 0.51912130 0.92103258 0.24158717 1 0.080476 0 0.094703 0.138479 0 1.018458 0 +H H62 1 0.18182745 0.57883955 0.25840835 1 0.064784 0 0.094596 0.138552 0 1.019142 0 +H H63 1 0.98087847 0.75840601 0.07896941 1 0.080423 0 0.094773 0.138585 0 1.018471 0 +H H64 1 0.68181224 0.35822416 0.55638528 1 0.053554 0 0.098207 0.140707 0 1.001133 0 +H H65 1 0.40359934 0.05652169 0.85823661 1 0.065766 0 0.098479 0.140921 0 1.000993 0 +H H66 1 0.81819059 0.44361421 0.64177375 1 0.05365 0 0.098214 0.140721 0 1.001105 0 +H H67 1 0.09639477 0.14176474 0.94348153 1 0.06567 0 0.09847 0.140883 0 1.001003 0 +H H68 1 0.31819007 0.64177576 0.44361554 1 0.053865 0 0.09823 0.140742 0 1.00111 0 +H H69 1 0.59639610 0.94348130 0.14176151 1 0.065591 0 0.098479 0.140932 0 1.000896 0 +H H70 1 0.18181042 0.55638693 0.35822406 1 0.053573 0 0.098198 0.140677 0 1.001139 0 +H H71 1 0.90360412 0.85823395 0.05652107 1 0.065809 0 0.0985 0.140944 0 1.001019 0 +H H72 1 0.11998400 0.17559882 0.44983987 1 0.059027 0 0.09775 0.142969 0 0.996564 0 +H H73 1 0.25454980 0.94981211 0.67554448 1 0.058272 0 0.097887 0.143325 0 0.996052 0 +H H74 1 0.38001578 0.55016106 0.82439680 1 0.059094 0 0.097784 0.143056 0 0.996513 0 +H H75 1 0.24545216 0.32444806 0.05018926 1 0.058481 0 0.097932 0.143383 0 0.996049 0 +H H76 1 0.88001786 0.82439497 0.55015885 1 0.059119 0 0.097763 0.14299 0 0.996549 0 +H H77 1 0.74544232 0.05019087 0.32445615 1 0.058287 0 0.09787 0.143284 0 0.996063 0 +H H78 1 0.61998260 0.44984131 0.17559804 1 0.059239 0 0.097775 0.143012 0 0.996548 0 +H H79 1 0.75455211 0.67554634 0.94981154 1 0.058375 0 0.097898 0.143329 0 0.996058 0 +H H80 1 0.09277655 0.25573714 0.50619412 1 0.053239 0 0.098386 0.14942 0 1.002408 0 +H H81 1 0.14534823 0.00616070 0.75567494 1 0.091631 0 0.098823 0.1502 0 1.00166 0 +H H82 1 0.40723103 0.49380340 0.74425694 1 0.053294 0 0.09836 0.149379 0 1.002382 0 +H H83 1 0.35465478 0.24431864 0.99384119 1 0.091583 0 0.098813 0.150213 0 1.001609 0 +H H84 1 0.90722607 0.74425788 0.49380452 1 0.053226 0 0.09837 0.14942 0 1.002392 0 +H H85 1 0.85464944 0.99384474 0.24432705 1 0.091662 0 0.098788 0.150146 0 1.001708 0 +H H86 1 0.59277252 0.50619652 0.25573682 1 0.053319 0 0.09838 0.149405 0 1.002389 0 +H H87 1 0.64535016 0.75567576 0.00615878 1 0.091684 0 0.09877 0.150135 0 1.001729 0 +H H88 1 0.06809868 0.27964044 0.41677713 1 0.037435 0 0.097405 0.14036 0 0.995898 0 +H H89 1 0.23560511 0.91686136 0.77959515 1 0.070783 0 0.09724 0.141397 0 0.995267 0 +H H90 1 0.43190813 0.58322028 0.72035361 1 0.037395 0 0.097418 0.140346 0 0.995895 0 +H H91 1 0.26439399 0.22039857 0.08314003 1 0.070313 0 0.097245 0.141436 0 0.995201 0 +H H92 1 0.93190222 0.72035396 0.58322131 1 0.037379 0 0.097427 0.140351 0 0.995822 0 +H H93 1 0.76438905 0.08314162 0.22040734 1 0.070745 0 0.09728 0.141462 0 0.995225 0 +H H94 1 0.56809542 0.41677964 0.27964015 1 0.037423 0 0.097411 0.140383 0 0.995913 0 +H H95 1 0.73560871 0.77959767 0.91685881 1 0.070317 0 0.097261 0.141423 0 0.995206 0 +H H96 1 0.91340504 0.45346337 0.06619822 1 0.075811 0 0.094577 0.139539 0 1.024249 0 +H H97 1 0.56665484 0.56622972 0.95343217 1 0.084185 0 0.094963 0.140025 0 1.02406 0 +H H98 1 0.58659021 0.93380906 0.54653525 1 0.075938 0 0.094576 0.139577 0 1.02428 0 +H H99 1 0.93334564 0.04656949 0.43377010 1 0.084167 0 0.094953 0.140013 0 1.024082 0 +H H100 1 0.08659488 0.54654022 0.93380599 1 0.075932 0 0.094589 0.139532 0 1.024331 0 +H H101 1 0.43334474 0.43376897 0.04657122 1 0.08395 0 0.094966 0.140034 0 1.024063 0 +H H102 1 0.41340684 0.06619209 0.45346807 1 0.075881 0 0.094575 0.139589 0 1.024296 0 +H H103 1 0.06665161 0.95342981 0.56623142 1 0.084077 0 0.094947 0.140017 0 1.024056 0 +H H104 1 0.96286752 0.48421709 0.96099486 1 0.051143 0 0.0951 0.136915 0 0.994432 0 +H H105 1 0.59161077 0.46100606 0.98415529 1 0.015721 0 0.095872 0.137517 0 0.996095 0 +H H106 1 0.53712855 0.03901191 0.51578197 1 0.051338 0 0.095082 0.136898 0 0.994413 0 +H H107 1 0.90838821 0.01584622 0.53899065 1 0.015863 0 0.095908 0.137553 0 0.996092 0 +H H108 1 0.03712808 0.51578712 0.03900888 1 0.051591 0 0.095063 0.13681 0 0.994443 0 +H H109 1 0.40838573 0.53899201 0.01584740 1 0.01588 0 0.095907 0.137544 0 0.99606 0 +H H110 1 0.46286814 0.96098862 0.48422221 1 0.051304 0 0.095074 0.13691 0 0.994408 0 +H H111 1 0.09161176 0.98415431 0.46100776 1 0.015814 0 0.0959 0.137559 0 0.996118 0 +H H112 1 0.96363898 0.38480801 0.98762885 1 0.018289 0 0.093944 0.13718 0 1.009734 0 +H H113 1 0.66364856 0.48765324 0.88477440 1 0.017049 0 0.093401 0.136598 0 1.010841 0 +H H114 1 0.53635277 0.01237770 0.61519311 1 0.018237 0 0.093965 0.137202 0 1.009697 0 +H H115 1 0.83635715 0.11522516 0.51234376 1 0.017184 0 0.093413 0.136639 0 1.010794 0 +H H116 1 0.03635899 0.61519681 0.01237371 1 0.018201 0 0.093973 0.137173 0 1.009752 0 +H H117 1 0.33635399 0.51234484 0.11522895 1 0.017093 0 0.093387 0.136574 0 1.010828 0 +H H118 1 0.46364126 0.98762282 0.38481221 1 0.018378 0 0.093963 0.137217 0 1.009754 0 +H H119 1 0.16364438 0.88477354 0.48765498 1 0.017176 0 0.093411 0.136613 0 1.010803 0 +H H120 1 0.76321898 0.32678726 0.94402492 1 0.076167 0 0.101179 0.107307 0 1.010367 0 +H H121 1 0.96543664 0.44412833 0.82696182 1 0.079671 0 0.101322 0.10731 0 1.009374 0 +H H122 1 0.73678146 0.05597793 0.67320258 1 0.077906 0 0.101204 0.107364 0 1.010208 0 +H H123 1 0.53455096 0.17304788 0.55587552 1 0.0794 0 0.101325 0.10732 0 1.009315 0 +H H124 1 0.23678412 0.67320407 0.05597877 1 0.077906 0 0.101189 0.107359 0 1.010179 0 +H H125 1 0.03455612 0.55587219 0.17304894 1 0.079224 0 0.101353 0.107356 0 1.009293 0 +H H126 1 0.26321499 0.94402567 0.32679277 1 0.078213 0 0.101172 0.10727 0 1.010322 0 +H H127 1 0.46544161 0.82695694 0.44412392 1 0.079631 0 0.101337 0.107346 0 1.009365 0 +H H128 1 0.86876915 0.22169363 0.83901315 1 0.11585 0 0.107041 0.117781 0 1.008459 0 +H H129 1 0.07004028 0.33924186 0.72175474 1 0.111787 0 0.106692 0.117097 0 1.008341 0 +H H130 1 0.63123924 0.16098445 0.77830268 1 0.115879 0 0.107034 0.117831 0 1.008418 0 +H H131 1 0.42995531 0.27825209 0.66076469 1 0.111846 0 0.106692 0.117094 0 1.008308 0 +H H132 1 0.13123617 0.77830690 0.16098351 1 0.115843 0 0.107026 0.117801 0 1.008469 0 +H H133 1 0.92995278 0.66076357 0.27825305 1 0.11179 0 0.106662 0.117071 0 1.008348 0 +H H134 1 0.36876124 0.83901914 0.22169366 1 0.115741 0 0.107018 0.117793 0 1.008518 0 +H H135 1 0.57003974 0.72175457 0.33923541 1 0.111707 0 0.106663 0.117045 0 1.008395 0 +C C136 1 0.82982915 0.53316829 0.24834263 1 1.563886 0 0.213876 0.580108 0 4.194508 0 +C C137 1 0.38872894 0.74826818 0.03313512 1 1.558158 0 0.210921 0.577713 0 4.203636 0 +C C138 1 0.67017126 0.75165932 0.46683184 1 1.563617 0 0.213886 0.580092 0 4.194487 0 +C C139 1 0.11127230 0.96686496 0.25173401 1 1.558168 0 0.210887 0.577642 0 4.203793 0 +C C140 1 0.17017057 0.46683286 0.75165900 1 1.563601 0 0.213894 0.58013 0 4.194415 0 +C C141 1 0.61127161 0.25173541 0.96686555 1 1.558164 0 0.210865 0.577581 0 4.203856 0 +C C142 1 0.32982884 0.24834244 0.53316948 1 1.563878 0 0.213919 0.58023 0 4.194555 0 +C C143 1 0.88872697 0.03313434 0.74826881 1 1.558139 0 0.210915 0.577663 0 4.203717 0 +C C144 1 0.84507059 0.46994841 0.31524749 1 -0.05214 0 -0.023031 -0.046207 0 3.987227 0 +C C145 1 0.36984773 0.81516406 0.96989100 1 -0.038428 0 -0.022774 -0.047791 0 3.986649 0 +C C146 1 0.65493261 0.68475336 0.53005228 1 -0.051817 0 -0.023017 -0.046252 0 3.987279 0 +C 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0.90210180 0.25651515 1 -1.180561 0 -0.307359 -0.53629 0 2.194965 0 +O O316 1 0.15956146 0.40209750 0.75654685 1 -1.170926 0 -0.310255 -0.537997 0 2.19269 0 +O O317 1 0.68171555 0.25651617 0.90210262 1 -1.180544 0 -0.307301 -0.536226 0 2.195054 0 +O O318 1 0.34043930 0.24345904 0.59789830 1 -1.1712 0 -0.310277 -0.538013 0 2.192962 0 +O O319 1 0.81828712 0.09789689 0.74348255 1 -1.180423 0 -0.307334 -0.536281 0 2.19498 0 +O O320 1 0.10552388 0.22528916 0.64618738 1 -1.190065 0 -0.323435 -0.543349 0 2.354747 0 +O O321 1 0.02327619 0.14609029 0.72517976 1 -1.181936 0 -0.323735 -0.544842 0 2.355124 0 +O O322 1 0.39447407 0.35381099 0.77471822 1 -1.190423 0 -0.323471 -0.543367 0 2.354761 0 +O O323 1 0.47672919 0.27482022 0.85391335 1 -1.181213 0 -0.323774 -0.544885 0 2.355094 0 +O O324 1 0.89447129 0.77471995 0.35380934 1 -1.190503 0 -0.323426 -0.543315 0 2.354794 0 +O O325 1 0.97673026 0.85391208 0.27481705 1 -1.181521 0 -0.323757 -0.544844 0 2.355264 0 +O O326 1 0.60551921 0.64618831 0.22528772 1 -1.190364 0 -0.323463 -0.543358 0 2.35456 0 +O O327 1 0.52327186 0.72518093 0.14608771 1 -1.181227 0 -0.323748 -0.544889 0 2.355269 0 diff --git a/qmof_database/relaxed_structures/qmof-e3255df.cif b/qmof_database/relaxed_structures/qmof-e3255df.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef599311d6d16ca4e995236ea73be20f7859c0ca --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e3255df.cif @@ -0,0 +1,253 @@ +# generated using pymatgen +data_Zn4H5C24S4NO15F2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 19.62589190 +_cell_length_b 19.68700978 +_cell_length_c 33.33807195 +_cell_angle_alpha 79.17442331 +_cell_angle_beta 79.35905284 +_cell_angle_gamma 64.05188650 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H5C24S4NO15F2 +_chemical_formula_sum 'Zn16 H20 C96 S16 N4 O60 F8' +_cell_volume 11299.51651202 +_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 0.05655858 0.40127678 0.47799176 1 1.31588 0 0.67103 0.966121 0 2.357399 0 +Zn Zn1 1 0.98327559 0.48370337 0.56027485 1 1.317767 0 0.676026 0.966267 0 2.36781 0 +Zn Zn2 1 0.06083783 0.55967742 0.48209957 1 1.322808 0 0.68 0.974815 0 2.352008 0 +Zn Zn3 1 0.89939516 0.55506239 0.47981493 1 1.323526 0 0.679856 0.975306 0 2.350138 0 +Zn Zn4 1 0.69504300 0.34941639 0.27106332 1 1.318326 0 0.672251 0.966159 0 2.365841 0 +Zn Zn5 1 0.69100798 0.18881186 0.26703100 1 1.316861 0 0.672297 0.96578 0 2.362267 0 +Zn Zn6 1 0.76807823 0.26786585 0.18981512 1 1.324479 0 0.680408 0.976419 0 2.346586 0 +Zn Zn7 1 0.84887997 0.19406057 0.27285651 1 1.319094 0 0.674179 0.964953 0 2.368235 0 +Zn Zn8 1 0.26598285 0.76775768 0.68956246 1 1.312749 0 0.672148 0.960035 0 2.379969 0 +Zn Zn9 1 0.34792489 0.69559774 0.77200592 1 1.320021 0 0.674898 0.968798 0 2.364593 0 +Zn Zn10 1 0.19281616 0.84971248 0.77092939 1 1.324872 0 0.678649 0.976171 0 2.349189 0 +Zn Zn11 1 0.18999935 0.68877828 0.76660315 1 1.316906 0 0.67448 0.968147 0 2.3637 0 +Zn Zn12 1 0.56073320 0.06032480 0.98307542 1 1.315644 0 0.673446 0.966033 0 2.368996 0 +Zn Zn13 1 0.40064208 0.05556008 0.97842799 1 1.316167 0 0.672888 0.961633 0 2.374716 0 +Zn Zn14 1 0.55508438 0.90201915 0.97804363 1 1.321198 0 0.673261 0.968242 0 2.368139 0 +Zn Zn15 1 0.48311008 0.98393652 0.06036243 1 1.315567 0 0.673118 0.966188 0 2.36806 0 +H H16 1 0.95283497 0.24832786 0.35253651 1 0.110057 0 0.115716 0.122901 0 0.982889 0 +H H17 1 0.74759660 0.45566115 0.34988801 1 0.155321 0 0.124359 0.143135 0 0.970691 0 +H H18 1 0.99956504 0.29772905 0.40103592 1 0.127899 0 0.116865 0.124746 0 0.982078 0 +H H19 1 0.09938019 0.59554070 0.69938649 1 0.142909 0 0.116446 0.123779 0 0.982293 0 +H H20 1 0.20007400 0.70309676 0.59697279 1 0.145466 0 0.123436 0.144043 0 0.970203 0 +H H21 1 0.05188585 0.54838911 0.65014587 1 0.139495 0 0.11846 0.126578 0 0.978771 0 +H H22 1 0.46521161 0.23791344 0.34148318 1 0.111357 0 0.12233 0.148247 0 0.967109 0 +H H23 1 0.47865540 0.70443126 0.60183337 1 0.121583 0 0.124142 0.150467 0 0.965565 0 +H H24 1 0.20209932 0.97973900 0.60066157 1 0.121803 0 0.122835 0.148922 0 0.965634 0 +H H25 1 0.94909767 0.96948555 0.34982541 1 0.121548 0 0.123717 0.150004 0 0.965456 0 +H H26 1 0.54881271 0.05183552 0.15266592 1 0.132649 0 0.11551 0.122825 0 0.984506 0 +H H27 1 0.65494498 0.15117699 0.04885354 1 0.165012 0 0.124112 0.143075 0 0.970877 0 +H H28 1 0.59771260 0.10099477 0.20015767 1 0.116882 0 0.117208 0.124793 0 0.981877 0 +H H29 1 0.54563366 0.77163450 0.14846780 1 0.112963 0 0.123675 0.149701 0 0.966123 0 +H H30 1 0.16186843 0.13965983 0.04047052 1 0.141653 0 0.124088 0.150152 0 0.96499 0 +H H31 1 0.50132109 0.79748479 0.89808552 1 0.131209 0 0.116237 0.123208 0 0.982642 0 +H H32 1 0.29414146 0.00292720 0.89977392 1 0.149515 0 0.123793 0.142731 0 0.972228 0 +H H33 1 0.45145790 0.75125296 0.84961922 1 0.089576 0 0.118452 0.126764 0 0.979156 0 +H H34 1 0.30027158 0.27949587 0.90218727 1 0.135141 0 0.123779 0.149939 0 0.964904 0 +H H35 1 0.78799603 0.00974024 0.90960782 1 0.135515 0 0.124138 0.150454 0 0.963735 0 +C C36 1 0.06270918 0.31694703 0.56124745 1 1.550219 0 0.2163 0.631825 0 4.216094 0 +C C37 1 0.06995535 0.56882668 0.56842700 1 1.579463 0 0.231686 0.610181 0 4.172014 0 +C C38 1 0.18448929 0.43846520 0.43781092 1 1.581312 0 0.217281 0.630047 0 4.217453 0 +C C39 1 0.93721130 0.68257151 0.43908877 1 1.592226 0 0.218648 0.631358 0 4.209959 0 +C C40 1 0.93069149 0.42987235 0.43193543 1 1.596965 0 0.231354 0.611865 0 4.169975 0 +C C41 1 0.81610572 0.56079809 0.56282731 1 1.587085 0 0.21663 0.629498 0 4.21978 0 +C C42 1 0.56644750 0.31045503 0.31051654 1 1.573156 0 0.218193 0.611337 0 4.215611 0 +C C43 1 0.68050138 0.18184925 0.18122413 1 1.597913 0 0.231897 0.609903 0 4.170033 0 +C C44 1 0.69159789 0.43471954 0.18840044 1 1.605257 0 0.216806 0.630093 0 4.218916 0 +C C45 1 0.93440295 0.18573462 0.18970322 1 1.573499 0 0.217938 0.63089 0 4.214305 0 +C C46 1 0.81892269 0.32006015 0.31965009 1 1.579644 0 0.231938 0.602929 0 4.170168 0 +C C47 1 0.81190131 0.06558716 0.31271457 1 1.568202 0 0.217668 0.609843 0 4.217868 0 +C C48 1 0.43295786 0.69102561 0.68875774 1 1.550842 0 0.219123 0.61167 0 4.218825 0 +C C49 1 0.31874074 0.82014930 0.81850643 1 1.604773 0 0.231497 0.610207 0 4.170854 0 +C C50 1 0.18611470 0.93412134 0.68752721 1 1.566678 0 0.21913 0.610308 0 4.219624 0 +C C51 1 0.06707913 0.80969069 0.81202255 1 1.594479 0 0.217984 0.632822 0 4.211378 0 +C C52 1 0.18095416 0.68070072 0.68004130 1 1.559681 0 0.232292 0.604727 0 4.167764 0 +C C53 1 0.31224937 0.56523798 0.81056237 1 1.580019 0 0.216513 0.631043 0 4.214647 0 +C C54 1 0.43803079 0.18397069 0.93863769 1 1.545022 0 0.219194 0.611289 0 4.216334 0 +C C55 1 0.42982715 0.93137099 0.93053934 1 1.587675 0 0.232401 0.603962 0 4.166336 0 +C C56 1 0.68403826 0.93951823 0.93836651 1 1.556389 0 0.218936 0.611718 0 4.216898 0 +C C57 1 0.56041312 0.81720679 0.06155383 1 1.561902 0 0.218516 0.610262 0 4.217451 0 +C C58 1 0.57004657 0.06968037 0.06932334 1 1.560373 0 0.231954 0.605171 0 4.166645 0 +C C59 1 0.31541837 0.06246157 0.06131784 1 1.555367 0 0.218971 0.610719 0 4.220425 0 +C C60 1 0.90122904 0.40396605 0.40212135 1 0.005983 0 -0.001591 -0.070903 0 3.924117 0 +C C61 1 0.84763413 0.34898104 0.34835657 1 -0.047175 0 -0.004315 -0.007459 0 3.954511 0 +C C62 1 0.83041014 0.44778278 0.38716091 1 0.173352 0 0.091111 0.071705 0 3.917436 0 +C C63 1 0.91882432 0.30431422 0.36258107 1 0.03222 0 -0.072441 -0.087157 0 3.951231 0 +C C64 1 0.80297575 0.42108732 0.36089186 1 0.013164 0 -0.068869 -0.142402 0 3.922767 0 +C C65 1 0.94479497 0.33172244 0.38925844 1 -0.004247 0 -0.070224 -0.074141 0 3.955778 0 +C C66 1 0.09771880 0.60006991 0.59641850 1 0.011495 0 -0.001413 -0.07155 0 3.923689 0 +C C67 1 0.15229928 0.65214678 0.65113985 1 -0.015178 0 -0.004708 -0.009418 0 3.9592 0 +C C68 1 0.13933382 0.64415268 0.58205708 1 0.175312 0 0.090779 0.070324 0 3.91972 0 +C C69 1 0.11041737 0.60869346 0.66629643 1 -0.037807 0 -0.071354 -0.086743 0 3.950749 0 +C C70 1 0.16726902 0.66956396 0.60871373 1 0.047618 0 -0.069344 -0.143786 0 3.925289 0 +C C71 1 0.08391744 0.58286391 0.63909098 1 -0.037905 0 -0.068046 -0.069737 0 3.946718 0 +C C72 1 0.30474039 0.45298895 0.39945631 1 0.538133 0 0.105144 0.256709 0 4.075792 0 +C C73 1 0.44767113 0.29513248 0.34886993 1 0.091142 0 -0.086516 -0.130441 0 3.960192 0 +C C74 1 0.25925667 0.41361619 0.41316936 1 -0.056782 0 -0.036209 -0.244941 0 3.977835 0 +C C75 1 0.49184889 0.33566501 0.33561914 1 -0.19507 0 -0.023169 -0.121494 0 3.982147 0 +C C76 1 0.37956257 0.33813248 0.37238748 1 -0.184252 0 -0.019442 0.008251 0 4.084392 0 +C C77 1 0.37359611 0.41071919 0.37626343 1 -0.103165 0 -0.03091 -0.136922 0 4.103116 0 +C C78 1 0.72478784 0.57621745 0.63017962 1 0.534227 0 0.102462 0.252589 0 4.080415 0 +C C79 1 0.52337806 0.67519913 0.62194706 1 -0.016124 0 -0.084763 -0.12783 0 3.957372 0 +C C80 1 0.74162997 0.58589923 0.58775515 1 -0.054279 0 -0.035375 -0.246524 0 3.980387 0 +C C81 1 0.50815141 0.66525140 0.66432378 1 -0.146178 0 -0.023492 -0.120521 0 3.981639 0 +C C82 1 0.60267519 0.64281419 0.60967105 1 -0.108701 0 -0.018763 0.005475 0 4.084429 0 +C C83 1 0.64584980 0.60850515 0.64322551 1 -0.139812 0 -0.031613 -0.135742 0 4.105459 0 +C C84 1 0.07701884 0.22537746 0.62852533 1 0.557338 0 0.102466 0.253284 0 4.081026 0 +C C85 1 0.17280548 0.02441754 0.62059629 1 0.120242 0 -0.086452 -0.131185 0 3.958769 0 +C C86 1 0.08690028 0.24241011 0.58610424 1 -0.068681 0 -0.036895 -0.246204 0 3.982036 0 +C C87 1 0.16170629 0.00920060 0.66294066 1 -0.226281 0 -0.022261 -0.119875 0 3.98009 0 +C C88 1 0.14134710 0.10355579 0.60819881 1 -0.155732 0 -0.018669 0.009368 0 4.086055 0 +C C89 1 0.10743706 0.14653601 0.64165293 1 -0.149496 0 -0.030772 -0.137669 0 4.106893 0 +C C90 1 0.84429904 0.79966860 0.39722565 1 0.575418 0 0.104305 0.25447 0 4.079052 0 +C C91 1 0.90465965 0.94911375 0.35386235 1 0.036692 0 -0.084889 -0.128432 0 3.954781 0 +C C92 1 0.91224714 0.75727148 0.41435280 1 -0.152422 0 -0.0354 -0.246448 0 3.975401 0 +C C93 1 0.83628917 0.99048586 0.33731861 1 -0.182805 0 -0.024148 -0.120904 0 3.978845 0 +C C94 1 0.90721582 0.87949720 0.37578135 1 -0.121531 0 -0.018617 0.005108 0 4.08556 0 +C C95 1 0.84046296 0.86955358 0.37518761 1 -0.107542 0 -0.031338 -0.134695 0 4.105322 0 +C C96 1 0.65448746 0.15200378 0.15162577 1 0.010926 0 -0.002026 -0.070576 0 3.921786 0 +C C97 1 0.59906041 0.09836582 0.09801898 1 -0.008034 0 -0.004506 -0.008511 0 3.955423 0 +C C98 1 0.67033583 0.16511568 0.10878469 1 0.187723 0 0.091768 0.070692 0 3.91777 0 +C C99 1 0.58295662 0.08391849 0.14066013 1 -0.022806 0 -0.072532 -0.088319 0 3.953987 0 +C C100 1 0.64270253 0.13966075 0.08198967 1 0.012715 0 -0.068326 -0.141188 0 3.920233 0 +C C101 1 0.61019869 0.11087694 0.16693660 1 -0.054874 0 -0.069004 -0.070969 0 3.950884 0 +C C102 1 0.67522601 0.52598931 0.12095391 1 0.547505 0 0.104567 0.2556 0 4.07691 0 +C C103 1 0.57526278 0.72695051 0.12855804 1 0.005509 0 -0.085496 -0.129449 0 3.955929 0 +C C104 1 0.66580818 0.50914404 0.16341976 1 -0.104482 0 -0.035672 -0.245748 0 3.977448 0 +C C105 1 0.58564391 0.74212526 0.08617838 1 -0.108066 0 -0.023264 -0.120454 0 3.97967 0 +C C106 1 0.60790458 0.64785329 0.14106845 1 -0.130138 0 -0.018125 0.009142 0 4.08287 0 +C C107 1 0.64251499 0.60476310 0.10770072 1 -0.109988 0 -0.031037 -0.135822 0 4.103698 0 +C C108 1 0.08123240 0.12378947 0.17759357 1 0.519374 0 0.102127 0.252263 0 4.081268 0 +C C109 1 0.16963056 0.12388464 0.07289856 1 0.047181 0 -0.084501 -0.127164 0 3.95291 0 +C C110 1 0.00895550 0.16095542 0.16478252 1 -0.07373 0 -0.035678 -0.246617 0 3.977686 0 +C C111 1 0.24094940 0.08677014 0.08655682 1 -0.189969 0 -0.023474 -0.120397 0 3.979402 0 +C C112 1 0.11142659 0.13721303 0.10631663 1 -0.165501 0 -0.017881 0.005554 0 4.08181 0 +C C113 1 0.14027904 0.10978635 0.14470743 1 -0.171702 0 -0.031961 -0.135262 0 4.108169 0 +C C114 1 0.34506787 0.84953979 0.84817481 1 0.102592 0 -0.001006 -0.06995 0 3.921361 0 +C C115 1 0.40077680 0.90279396 0.90181576 1 -0.057554 0 -0.004915 -0.009466 0 3.95625 0 +C C116 1 0.30144450 0.92024831 0.86290971 1 0.132827 0 0.090443 0.070917 0 3.915954 0 +C C117 1 0.44522592 0.83167320 0.88787949 1 0.016326 0 -0.070137 -0.083746 0 3.946902 0 +C C118 1 0.32855486 0.94757285 0.88902172 1 0.019829 0 -0.06853 -0.142461 0 3.923241 0 +C C119 1 0.41754010 0.80593019 0.86121585 1 -0.014791 0 -0.068771 -0.072342 0 3.946842 0 +C C120 1 0.40557031 0.44819893 0.85215333 1 0.4865 0 0.103326 0.25357 0 4.079264 0 +C C121 1 0.34480839 0.29985110 0.89753230 1 0.108062 0 -0.084483 -0.128502 0 3.954356 0 +C C122 1 0.33718242 0.49074890 0.83551307 1 -0.072687 0 -0.03625 -0.24545 0 3.978125 0 +C C123 1 0.41357737 0.25870341 0.91367834 1 -0.191249 0 -0.022954 -0.120554 0 3.980492 0 +C C124 1 0.34218104 0.36912895 0.87509767 1 -0.144219 0 -0.018438 0.009137 0 4.079586 0 +C C125 1 0.40938730 0.37878365 0.87479908 1 -0.10024 0 -0.031346 -0.136714 0 4.106074 0 +C C126 1 0.94551119 0.79656265 0.84933956 1 0.568632 0 0.102843 0.253661 0 4.080171 0 +C C127 1 0.80450421 0.95321751 0.90147280 1 0.0394 0 -0.083957 -0.127115 0 3.951837 0 +C C128 1 0.99249409 0.83457736 0.83688649 1 -0.136063 0 -0.035988 -0.247492 0 3.977566 0 +C C129 1 0.75887743 0.91397738 0.91350675 1 -0.157985 0 -0.023454 -0.120663 0 3.979252 0 +C C130 1 0.87270914 0.90996737 0.87805513 1 -0.144424 0 -0.01776 0.007378 0 4.080739 0 +C C131 1 0.87704932 0.83864233 0.87284252 1 -0.111807 0 -0.031197 -0.13667 0 4.108512 0 +S S132 1 0.30135925 0.32309862 0.39751610 1 0.270527 0 0.084737 0.138016 0 2.741035 0 +S S133 1 0.45150581 0.42590592 0.35148421 1 0.292806 0 0.099657 0.166436 0 2.739211 0 +S S134 1 0.65951529 0.63534937 0.56317846 1 0.283983 0 0.097474 0.157309 0 2.735887 0 +S S135 1 0.58942599 0.61650916 0.68964489 1 0.30051 0 0.094591 0.158767 0 2.740304 0 +S S136 1 0.13440779 0.16046326 0.56165822 1 0.27455 0 0.085172 0.139162 0 2.742089 0 +S S137 1 0.11352584 0.09014985 0.68810922 1 0.3122 0 0.103791 0.172751 0 2.736988 0 +S S138 1 0.97267518 0.80360035 0.40346225 1 0.29922 0 0.096719 0.157156 0 2.734522 0 +S S139 1 0.77474124 0.94542272 0.34801932 1 0.296818 0 0.0928 0.156462 0 2.742742 0 +S S140 1 0.61576947 0.59111770 0.18769706 1 0.278828 0 0.088654 0.143778 0 2.736633 0 +S S141 1 0.63477167 0.66102893 0.06114992 1 0.289126 0 0.098126 0.16331 0 2.738711 0 +S S142 1 0.01304218 0.17904152 0.11141008 1 0.353361 0 0.099864 0.160991 0 2.731111 0 +S S143 1 0.23826115 0.06775743 0.13984331 1 0.316154 0 0.093077 0.156981 0 2.742705 0 +S S144 1 0.27612520 0.44510893 0.84777506 1 0.28017 0 0.090246 0.145387 0 2.734656 0 +S S145 1 0.47548252 0.30330320 0.90194568 1 0.291785 0 0.098137 0.164087 0 2.739555 0 +S S146 1 0.95239840 0.92359561 0.85430975 1 0.295908 0 0.098704 0.15896 0 2.731203 0 +S S147 1 0.79793626 0.82463494 0.89660316 1 0.299338 0 0.095287 0.160174 0 2.740374 0 +N N148 1 0.78134895 0.52625647 0.39719040 1 0.408031 0 0.059681 0.521065 0 4.242534 0 +N N149 1 0.15405102 0.66884337 0.53775758 1 0.413439 0 0.059246 0.521392 0 4.239868 0 +N N150 1 0.71936178 0.20481406 0.08918883 1 0.437323 0 0.05871 0.520372 0 4.241328 0 +N N151 1 0.22272933 0.96937493 0.85283966 1 0.409376 0 0.059173 0.521868 0 4.240353 0 +O O152 1 0.00020041 0.49952176 0.49991923 1 -1.232488 0 -0.570896 -1.035095 0 2.522729 0 +O O153 1 0.07396718 0.31596010 0.52218017 1 -1.135394 0 -0.321871 -0.5499 0 2.320911 0 +O O154 1 0.02317718 0.54006810 0.58524113 1 -1.158093 0 -0.307056 -0.533661 0 2.32668 0 +O O155 1 0.15397748 0.50661535 0.44657246 1 -1.158619 0 -0.312143 -0.531388 0 2.328848 0 +O O156 1 0.03312114 0.37537400 0.58048334 1 -1.16633 0 -0.314625 -0.536334 0 2.326887 0 +O O157 1 0.15670745 0.38873886 0.44812249 1 -1.162973 0 -0.322191 -0.549184 0 2.319024 0 +O O158 1 0.09626052 0.57263256 0.53063372 1 -1.155854 0 -0.305224 -0.533747 0 2.364433 0 +O O159 1 0.00193664 0.65844930 0.45259196 1 -1.16757 0 -0.317648 -0.542895 0 2.326086 0 +O O160 1 0.88333197 0.48777213 0.44920665 1 -1.170235 0 -0.305556 -0.535136 0 2.368655 0 +O O161 1 0.89308464 0.64871758 0.44481478 1 -1.146081 0 -0.311907 -0.532914 0 2.326661 0 +O O162 1 0.00044077 0.39066801 0.43778769 1 -1.166866 0 -0.308377 -0.536854 0 2.322346 0 +O O163 1 0.87488048 0.52092763 0.58157736 1 -1.158414 0 -0.314281 -0.535648 0 2.324952 0 +O O164 1 0.81472920 0.58161930 0.52408202 1 -1.149012 0 -0.317172 -0.541745 0 2.324484 0 +O O165 1 0.75053511 0.24989646 0.25024786 1 -1.234354 0 -0.570106 -1.032514 0 2.521432 0 +O O166 1 0.59811425 0.35686922 0.30328589 1 -1.156568 0 -0.318524 -0.545566 0 2.335883 0 +O O167 1 0.67103248 0.15741233 0.21911535 1 -1.163972 0 -0.308156 -0.535904 0 2.32412 0 +O O168 1 0.73081476 0.37641220 0.16953962 1 -1.159345 0 -0.312201 -0.532783 0 2.327967 0 +O O169 1 0.59265586 0.24498791 0.29823265 1 -1.170645 0 -0.316857 -0.540428 0 2.312022 0 +O O170 1 0.67214142 0.43553794 0.22727700 1 -1.178016 0 -0.320987 -0.548345 0 2.321939 0 +O O171 1 0.70858983 0.22963675 0.16607886 1 -1.158889 0 -0.304693 -0.533439 0 2.368515 0 +O O172 1 0.87633451 0.21801105 0.16954932 1 -1.161976 0 -0.316294 -0.540493 0 2.323707 0 +O O173 1 0.86192210 0.25365569 0.30972583 1 -1.175419 0 -0.309883 -0.540384 0 2.338103 0 +O O174 1 0.93403492 0.17333278 0.22868677 1 -1.146866 0 -0.315905 -0.53886 0 2.327193 0 +O O175 1 0.75408884 0.36436469 0.30764929 1 -1.16743 0 -0.310204 -0.537625 0 2.333824 0 +O O176 1 0.74523494 0.09325380 0.30113072 1 -1.174404 0 -0.319488 -0.548331 0 2.338114 0 +O O177 1 0.85888641 0.09650371 0.30512133 1 -1.153699 0 -0.315559 -0.537271 0 2.310011 0 +O O178 1 0.24920172 0.75040468 0.74984290 1 -1.224826 0 -0.5706 -1.032768 0 2.524901 0 +O O179 1 0.37481537 0.72367950 0.66890860 1 -1.179248 0 -0.31579 -0.536834 0 2.316306 0 +O O180 1 0.35917620 0.75117947 0.81199536 1 -1.172012 0 -0.306902 -0.534362 0 2.325113 0 +O O181 1 0.16705043 0.93404804 0.72636301 1 -1.159887 0 -0.316784 -0.542297 0 2.337471 0 +O O182 1 0.43290522 0.67822102 0.72789540 1 -1.141911 0 -0.320463 -0.549785 0 2.336005 0 +O O183 1 0.22386677 0.87617010 0.66807116 1 -1.165966 0 -0.315804 -0.538055 0 2.31388 0 +O O184 1 0.25922938 0.86666896 0.80201379 1 -1.16897 0 -0.305052 -0.534613 0 2.368753 0 +O O185 1 0.09880988 0.85609901 0.80571044 1 -1.149803 0 -0.317507 -0.542754 0 2.322748 0 +O O186 1 0.16596524 0.66271973 0.71833151 1 -1.159999 0 -0.30926 -0.539653 0 2.334627 0 +O O187 1 0.09330006 0.74502645 0.79895640 1 -1.163065 0 -0.315648 -0.539482 0 2.327761 0 +O O188 1 0.21769075 0.72069769 0.66377555 1 -1.16284 0 -0.311427 -0.540411 0 2.337649 0 +O O189 1 0.35887761 0.59644423 0.80218083 1 -1.146245 0 -0.314642 -0.536828 0 2.326859 0 +O O190 1 0.24521539 0.59200286 0.79951208 1 -1.168323 0 -0.320238 -0.547343 0 2.321055 0 +O O191 1 0.49987267 0.00046013 0.00001418 1 -1.22724 0 -0.570328 -1.030041 0 2.525403 0 +O O192 1 0.50452001 0.15685646 0.95035131 1 -1.173597 0 -0.31951 -0.547533 0 2.335725 0 +O O193 1 0.38598875 0.99663744 0.94180292 1 -1.172053 0 -0.310755 -0.539803 0 2.335051 0 +O O194 1 0.65215982 0.89321000 0.94563989 1 -1.171867 0 -0.319663 -0.547756 0 2.335132 0 +O O195 1 0.39109866 0.15302169 0.94631035 1 -1.15968 0 -0.315621 -0.537415 0 2.315798 0 +O O196 1 0.65765144 0.00510126 0.95048011 1 -1.171459 0 -0.315271 -0.538175 0 2.314689 0 +O O197 1 0.49582344 0.88788685 0.94126264 1 -1.173755 0 -0.309508 -0.538914 0 2.334933 0 +O O198 1 0.57558589 0.81726056 0.02249735 1 -1.168623 0 -0.319204 -0.54682 0 2.336624 0 +O O199 1 0.53126988 0.03180763 0.08579277 1 -1.144892 0 -0.310195 -0.541289 0 2.336842 0 +O O200 1 0.52599017 0.87523747 0.08118967 1 -1.164914 0 -0.315754 -0.537797 0 2.313249 0 +O O201 1 0.58673436 0.08552546 0.03094923 1 -1.170535 0 -0.309688 -0.53917 0 2.333628 0 +O O202 1 0.31495850 0.07722031 0.02236096 1 -1.142009 0 -0.315626 -0.537352 0 2.31574 0 +O O203 1 0.37413371 0.02843715 0.08090980 1 -1.170156 0 -0.320409 -0.548839 0 2.336723 0 +O O204 1 0.80156448 0.57661420 0.37959146 1 -0.422318 0 -0.129158 -0.317765 0 1.865354 0 +O O205 1 0.72213827 0.53533971 0.42058587 1 -0.420531 0 -0.131701 -0.321366 0 1.848539 0 +O O206 1 0.09966177 0.72015242 0.52129430 1 -0.426649 0 -0.132469 -0.32351 0 1.867392 0 +O O207 1 0.22050478 0.63905001 0.52155894 1 -0.429711 0 -0.130514 -0.318875 0 1.846833 0 +O O208 1 0.78878301 0.16832636 0.09023517 1 -0.435577 0 -0.131193 -0.321774 0 1.867042 0 +O O209 1 0.68703301 0.26958771 0.07145664 1 -0.430225 0 -0.129402 -0.317299 0 1.846663 0 +O O210 1 0.17215552 0.94958392 0.87072775 1 -0.427931 0 -0.131653 -0.32232 0 1.865409 0 +O O211 1 0.21363413 0.02824480 0.82914893 1 -0.424408 0 -0.131493 -0.321101 0 1.849221 0 +F F212 1 0.28661143 0.52378327 0.40710658 1 -0.613182 0 -0.082092 -0.09843 0 1.351573 0 +F F213 1 0.77714878 0.54043171 0.65676007 1 -0.621279 0 -0.087828 -0.104983 0 1.347199 0 +F F214 1 0.04184426 0.27747259 0.65502184 1 -0.619728 0 -0.085822 -0.10312 0 1.349782 0 +F F215 1 0.78717694 0.77798948 0.40099053 1 -0.615237 0 -0.082794 -0.098798 0 1.353522 0 +F F216 1 0.71127602 0.47388529 0.09456232 1 -0.615686 0 -0.082327 -0.098587 0 1.351644 0 +F F217 1 0.09518529 0.10258199 0.21706089 1 -0.61816 0 -0.088764 -0.106415 0 1.348488 0 +F F218 1 0.46311024 0.46957261 0.84768831 1 -0.613738 0 -0.086671 -0.103522 0 1.348501 0 +F F219 1 0.96220271 0.72681052 0.84038917 1 -0.619229 0 -0.088265 -0.105698 0 1.348308 0 diff --git a/qmof_database/relaxed_structures/qmof-ee1a4a9.cif b/qmof_database/relaxed_structures/qmof-ee1a4a9.cif new file mode 100644 index 0000000000000000000000000000000000000000..b451acc6238ee5e3832b1ab2eafa9070df4f6c81 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ee1a4a9.cif @@ -0,0 +1,92 @@ +# generated using pymatgen +data_K2Zn2H16C11N2(ClO2)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.31375057 +_cell_length_b 7.31376775 +_cell_length_c 10.31592679 +_cell_angle_alpha 100.42481653 +_cell_angle_beta 100.42469836 +_cell_angle_gamma 92.80130225 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural K2Zn2H16C11N2(ClO2)4 +_chemical_formula_sum 'K2 Zn2 H16 C11 N2 Cl4 O8' +_cell_volume 531.83998045 +_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 +K K0 1 0.13566246 0.86433634 0.50000050 1 0 0.927327 0 0.404488 0 0 0.883284 0 0.57835 0 0 0.893787 0 0.560606 0 0 0.628521 0.875364 0 0.591168 0 +K K1 1 0.57463570 0.42536355 0.50000017 1 0 0.921406 0 0.47404 0 0 0.869576 0 0.672237 0 0 0.881484 0 0.65212 0 0 0.683961 0.860461 0 0.686903 0 +Zn Zn2 1 0.07726233 0.42519972 0.71236585 1 0 1.014985 0 1.928004 0 0 0.85367 0 2.419424 0 0 0.901132 0 2.358573 0 0 0.577736 0.820089 0 2.461454 0 +Zn Zn3 1 0.57480013 0.92273682 0.28763402 1 0 1.014984 0 1.928008 0 0 0.853662 0 2.419431 0 0 0.901118 0 2.358576 0 0 0.577724 0.820076 0 2.461467 0 +H H4 1 0.47810367 0.95814191 0.92316154 1 0 0.129666 0 0.912752 0 0 0.141451 0 0.972137 0 0 0.143938 0 0.970825 0 0 0.118734 0.139525 0 0.973526 0 +H H5 1 0.04185641 0.52189463 0.07683814 1 0 0.129645 0 0.912768 0 0 0.141432 0 0.972142 0 0 0.143926 0 0.970835 0 0 0.118727 0.139503 0 0.973535 0 +H H6 1 0.58853852 0.75744083 0.95989056 1 0 0.131845 0 0.913249 0 0 0.141446 0 0.975379 0 0 0.14413 0 0.973921 0 0 0.120455 0.139459 0 0.976624 0 +H H7 1 0.24255896 0.41145970 0.04010903 1 0 0.131845 0 0.913243 0 0 0.141441 0 0.975369 0 0 0.144131 0 0.973917 0 0 0.120453 0.139452 0 0.976616 0 +H H8 1 0.72680371 0.13925373 0.75340729 1 0 0.11642 0 0.983825 0 0 0.128643 0 1.046325 0 0 0.131059 0 1.045561 0 0 0.108468 0.12686 0 1.047039 0 +H H9 1 0.86074293 0.27319902 0.24659279 1 0 0.116431 0 0.983773 0 0 0.128641 0 1.04628 0 0 0.131056 0 1.045519 0 0 0.108469 0.12686 0 1.046996 0 +H H10 1 0.49418556 0.04236716 0.71480725 1 0 0.115921 0 0.967648 0 0 0.125097 0 1.034522 0 0 0.128145 0 1.032652 0 0 0.111447 0.122826 0 1.036065 0 +H H11 1 0.95763308 0.50581464 0.28519405 1 0 0.115918 0 0.967656 0 0 0.125094 0 1.03452 0 0 0.128141 0 1.03265 0 0 0.111451 0.122821 0 1.036067 0 +H H12 1 0.97679710 0.92866870 0.83966702 1 0 0.09047 0 0.944673 0 0 0.101565 0 1.010583 0 0 0.103216 0 1.010097 0 0 0.106107 0.100239 0 1.011176 0 +H H13 1 0.07133271 0.02320391 0.16033295 1 0 0.090497 0 0.944689 0 0 0.101564 0 1.010605 0 0 0.103215 0 1.010119 0 0 0.106111 0.100242 0 1.011196 0 +H H14 1 0.89546763 0.81302105 0.95847114 1 0 0.088568 0 0.93585 0 0 0.099907 0 1.000964 0 0 0.101332 0 1.000453 0 0 0.104048 0.098374 0 1.002229 0 +H H15 1 0.18698082 0.10453480 0.04152905 1 0 0.088583 0 0.935841 0 0 0.099882 0 1.000978 0 0 0.101307 0 1.000466 0 0 0.104053 0.098353 0 1.002242 0 +H H16 1 0.77030129 0.11982312 0.05485175 1 0 0.081945 0 0.980485 0 0 0.096369 0 1.045807 0 0 0.097394 0 1.046262 0 0 0.0833 0.095479 0 1.045721 0 +H H17 1 0.88017644 0.22969813 0.94514725 1 0 0.081959 0 0.980513 0 0 0.096373 0 1.045845 0 0 0.097398 0 1.046299 0 0 0.083301 0.095483 0 1.045763 0 +H H18 1 0.70891759 0.75071462 0.74901938 1 0 0.25864 0 0.902524 0 0 0.239486 0 0.972173 0 0 0.247673 0 0.965386 0 0 0.300823 0.233544 0 0.977172 0 +H H19 1 0.24928481 0.29108528 0.25098066 1 0 0.258678 0 0.902489 0 0 0.239548 0 0.972086 0 0 0.247737 0 0.965295 0 0 0.300849 0.233598 0 0.977107 0 +C C20 1 0.53212948 0.82912179 0.87857788 1 0 -0.164409 0 3.497131 0 0 -0.218749 0 3.738328 0 0 -0.220591 0 3.744044 0 0 -0.05881 -0.217622 0 3.734728 0 +C C21 1 0.17087722 0.46786974 0.12142185 1 0 -0.164376 0 3.497105 0 0 -0.218705 0 3.738302 0 0 -0.220588 0 3.744069 0 0 -0.058792 -0.217572 0 3.734696 0 +C C22 1 0.37742746 0.70225228 0.77818217 1 0 0.682877 0 3.892678 0 0 0.634917 0 4.195358 0 0 0.668556 0 4.187941 0 0 0.205256 0.612028 0 4.199718 0 +C C23 1 0.29774672 0.62257315 0.22181679 1 0 0.682913 0 3.892577 0 0 0.634952 0 4.195239 0 0 0.668602 0 4.187825 0 0 0.205283 0.612069 0 4.199589 0 +C C24 1 0.63838452 0.00782922 0.71599174 1 0 -0.180985 0 3.518107 0 0 -0.23476 0 3.750868 0 0 -0.237367 0 3.756728 0 0 -0.068966 -0.232846 0 3.747003 0 +C C25 1 0.99216948 0.36161689 0.28400936 1 0 -0.180929 0 3.517949 0 0 -0.234727 0 3.750782 0 0 -0.237323 0 3.756624 0 0 -0.068934 -0.232814 0 3.746924 0 +C C26 1 0.66810245 0.92611375 0.57541527 1 0 0.694593 0 3.887262 0 0 0.646689 0 4.193397 0 0 0.681331 0 4.183214 0 0 0.211626 0.623083 0 4.199545 0 +C C27 1 0.07388499 0.33189968 0.42458574 1 0 0.694593 0 3.887293 0 0 0.64668 0 4.193433 0 0 0.681321 0 4.183252 0 0 0.211624 0.623074 0 4.199581 0 +C C28 1 0.87266466 0.92802521 0.90400365 1 0 -0.005111 0 3.530206 0 0 -0.060537 0 3.781573 0 0 -0.057912 0 3.792667 0 0 -0.065843 -0.062076 0 3.774234 0 +C C29 1 0.07197556 0.12733684 0.09599640 1 0 -0.005215 0 3.530336 0 0 -0.060537 0 3.781593 0 0 -0.057907 0 3.792679 0 0 -0.065857 -0.062082 0 3.77426 0 +C C30 1 0.88605402 0.11394733 0.00000030 1 0 -0.154586 0 3.666293 0 0 -0.194852 0 3.913787 0 0 -0.197326 0 3.927893 0 0 -0.176187 -0.192944 0 3.904 0 +N N31 1 0.68762801 0.87550025 0.80988841 1 0 -0.043881 0 3.370148 0 0 0.038437 0 3.572792 0 0 0.027034 0 3.591134 0 0 -0.345793 0.046279 0 3.560319 0 +N N32 1 0.12449878 0.31237386 0.19011254 1 0 -0.043943 0 3.370173 0 0 0.038321 0 3.572856 0 0 0.026927 0 3.591203 0 0 -0.345868 0.046162 0 3.560382 0 +Cl Cl33 1 0.80548153 0.46751993 0.79206434 1 0 -0.583964 0 0.99504 0 0 -0.525012 0 1.273542 0 0 -0.541153 0 1.247905 0 0 -0.28388 -0.513182 0 1.291641 0 +Cl Cl34 1 0.53247946 0.19451743 0.20793679 1 0 -0.583959 0 0.995029 0 0 -0.524997 0 1.273521 0 0 -0.541137 0 1.247883 0 0 -0.283874 -0.513165 0 1.291625 0 +Cl Cl35 1 0.19807520 0.16468842 0.76960655 1 0 -0.610836 0 0.933527 0 0 -0.551479 0 1.211747 0 0 -0.567427 0 1.185261 0 0 -0.306621 -0.539966 0 1.230835 0 +Cl Cl36 1 0.83531416 0.80192528 0.23039449 1 0 -0.610844 0 0.933525 0 0 -0.551475 0 1.211741 0 0 -0.567421 0 1.185253 0 0 -0.30662 -0.539958 0 1.230828 0 +O O37 1 0.24604607 0.63895804 0.82900794 1 0 -0.61726 0 2.032909 0 0 -0.546749 0 2.296167 0 0 -0.576062 0 2.282315 0 0 -0.318486 -0.526115 0 2.304889 0 +O O38 1 0.36104183 0.75395332 0.17099298 1 0 -0.617283 0 2.032955 0 0 -0.546755 0 2.296191 0 0 -0.576065 0 2.282333 0 0 -0.318479 -0.52612 0 2.304908 0 +O O39 1 0.38839490 0.66795507 0.65614269 1 0 -0.690142 0 1.977699 0 0 -0.642976 0 2.221502 0 0 -0.666367 0 2.212344 0 0 -0.425277 -0.626758 0 2.227494 0 +O O40 1 0.33204447 0.61160360 0.34385797 1 0 -0.690166 0 1.977575 0 0 -0.643002 0 2.221374 0 0 -0.666391 0 2.212212 0 0 -0.4253 -0.626785 0 2.227368 0 +O O41 1 0.58652220 0.01121965 0.48430750 1 0 -0.681123 0 2.063514 0 0 -0.610146 0 2.342054 0 0 -0.638844 0 2.324402 0 0 -0.351384 -0.58983 0 2.353617 0 +O O42 1 0.98877886 0.41347802 0.51569250 1 0 -0.681125 0 2.063571 0 0 -0.61014 0 2.342116 0 0 -0.63884 0 2.324466 0 0 -0.351385 -0.589821 0 2.353675 0 +O O43 1 0.76702288 0.79244658 0.55924665 1 0 -0.675278 0 1.964551 0 0 -0.636263 0 2.205152 0 0 -0.658175 0 2.194134 0 0 -0.391085 -0.620824 0 2.21233 0 +O O44 1 0.20755284 0.23297788 0.44075310 1 0 -0.675295 0 1.964548 0 0 -0.636265 0 2.205128 0 0 -0.658191 0 2.194135 0 0 -0.391084 -0.620821 0 2.212303 0 diff --git a/qmof_database/relaxed_structures/qmof-eeac529.cif b/qmof_database/relaxed_structures/qmof-eeac529.cif new file mode 100644 index 0000000000000000000000000000000000000000..82caae7c9526fd624b8a831b4ae512e416850293 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-eeac529.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_LiH2C2O3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.98393830 +_cell_length_b 9.26880315 +_cell_length_c 12.72709711 +_cell_angle_alpha 90.00962918 +_cell_angle_beta 89.99852959 +_cell_angle_gamma 89.99947233 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiH2C2O3 +_chemical_formula_sum 'Li8 H16 C16 O24' +_cell_volume 587.93006191 +_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_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 0.32570215 0.75148629 0.43103817 1 0 0.848471 0 0.415178 0 0 0.809292 0 0.520631 0 0 0.8188 0 0.503703 0 0 0.531827 0.802409 0 0.532843 0 +Li Li1 1 0.82569969 0.74852930 0.56897001 1 0 0.848483 0 0.415163 0 0 0.809317 0 0.52059 0 0 0.818823 0 0.503669 0 0 0.531882 0.802437 0 0.532802 0 +Li Li2 1 0.67431865 0.24851107 0.56896059 1 0 0.84848 0 0.415119 0 0 0.809263 0 0.520627 0 0 0.818771 0 0.503703 0 0 0.531848 0.802377 0 0.53284 0 +Li Li3 1 0.17430706 0.25147563 0.43102723 1 0 0.848462 0 0.415201 0 0 0.809299 0 0.52063 0 0 0.818804 0 0.503709 0 0 0.531883 0.802419 0 0.532844 0 +Li Li4 1 0.32582252 0.24883880 0.06882610 1 0 0.848541 0 0.415068 0 0 0.809073 0 0.521026 0 0 0.818601 0 0.504087 0 0 0.531706 0.80218 0 0.533243 0 +Li Li5 1 0.82581460 0.25116766 0.93118042 1 0 0.848558 0 0.415028 0 0 0.809097 0 0.520965 0 0 0.818627 0 0.504022 0 0 0.531695 0.802203 0 0.533181 0 +Li Li6 1 0.67417220 0.75116283 0.93117662 1 0 0.848528 0 0.415095 0 0 0.809082 0 0.521012 0 0 0.818609 0 0.504074 0 0 0.531721 0.802191 0 0.533228 0 +Li Li7 1 0.17416005 0.74883291 0.06882073 1 0 0.84854 0 0.41506 0 0 0.809076 0 0.520995 0 0 0.818606 0 0.504054 0 0 0.531696 0.802184 0 0.533212 0 +H H8 1 0.32029225 0.49370803 0.34430029 1 0 0.392083 0 0.900264 0 0 0.365868 0 0.975268 0 0 0.376779 0 0.962373 0 0 0.315052 0.358137 0 0.98435 0 +H H9 1 0.82030540 0.00628600 0.65569920 1 0 0.39221 0 0.899724 0 0 0.365975 0 0.974805 0 0 0.376896 0 0.961903 0 0 0.315063 0.358237 0 0.983907 0 +H H10 1 0.67972654 0.50629151 0.65569613 1 0 0.392019 0 0.900375 0 0 0.365804 0 0.975365 0 0 0.376717 0 0.962468 0 0 0.314987 0.358074 0 0.984443 0 +H H11 1 0.17968732 0.99371563 0.34430352 1 0 0.392233 0 0.899786 0 0 0.365982 0 0.974906 0 0 0.376902 0 0.962002 0 0 0.315069 0.358238 0 0.984019 0 +H H12 1 0.32039359 0.50668862 0.15557162 1 0 0.392635 0 0.898704 0 0 0.366168 0 0.974363 0 0 0.377112 0 0.961432 0 0 0.315017 0.3584 0 0.983524 0 +H H13 1 0.82037209 0.99330490 0.84442549 1 0 0.392684 0 0.898775 0 0 0.366203 0 0.974453 0 0 0.377144 0 0.961522 0 0 0.315008 0.358436 0 0.983613 0 +H H14 1 0.67961918 0.49331201 0.84442480 1 0 0.392554 0 0.898846 0 0 0.366082 0 0.974516 0 0 0.377027 0 0.961583 0 0 0.314966 0.35831 0 0.983684 0 +H H15 1 0.17960458 0.00669344 0.15558114 1 0 0.392683 0 0.898833 0 0 0.366245 0 0.974429 0 0 0.377186 0 0.961495 0 0 0.315067 0.358481 0 0.983578 0 +H H16 1 0.78507376 0.61798160 0.18626921 1 0 0.077453 0 0.922102 0 0 0.085628 0 0.981939 0 0 0.087361 0 0.981229 0 0 0.134124 0.084226 0 0.982825 0 +H H17 1 0.28509312 0.88203145 0.81373260 1 0 0.077463 0 0.921991 0 0 0.085561 0 0.981777 0 0 0.087292 0 0.981066 0 0 0.134109 0.084137 0 0.982697 0 +H H18 1 0.21491895 0.38202110 0.81373430 1 0 0.077363 0 0.922081 0 0 0.08555 0 0.981947 0 0 0.087282 0 0.981236 0 0 0.134131 0.08412 0 0.982867 0 +H H19 1 0.71489959 0.11796816 0.18625832 1 0 0.077556 0 0.921881 0 0 0.085656 0 0.981715 0 0 0.087408 0 0.980979 0 0 0.134121 0.084209 0 0.982659 0 +H H20 1 0.78513411 0.38244570 0.31362873 1 0 0.077335 0 0.921998 0 0 0.085652 0 0.982116 0 0 0.087442 0 0.981345 0 0 0.134077 0.084197 0 0.983052 0 +H H21 1 0.28514364 0.11756242 0.68638010 1 0 0.07741 0 0.921997 0 0 0.085599 0 0.982133 0 0 0.087411 0 0.981332 0 0 0.134039 0.084146 0 0.983066 0 +H H22 1 0.21488268 0.61754833 0.68637708 1 0 0.077312 0 0.922001 0 0 0.08564 0 0.982103 0 0 0.0874 0 0.981369 0 0 0.134061 0.084185 0 0.983039 0 +H H23 1 0.71487715 0.88244357 0.31361950 1 0 0.077388 0 0.922042 0 0 0.085541 0 0.98219 0 0 0.087353 0 0.98139 0 0 0.134016 0.084088 0 0.983123 0 +C C24 1 0.82075817 0.59041250 0.38086659 1 0 0.69698 0 3.83605 0 0 0.647889 0 4.142383 0 0 0.680509 0 4.132025 0 0 0.245185 0.625618 0 4.149108 0 +C C25 1 0.32075391 0.90959071 0.61913596 1 0 0.697216 0 3.835831 0 0 0.647978 0 4.142279 0 0 0.680607 0 4.131907 0 0 0.24523 0.625712 0 4.148999 0 +C C26 1 0.17925862 0.40958482 0.61913531 1 0 0.696719 0 3.836589 0 0 0.647776 0 4.142646 0 0 0.680407 0 4.132265 0 0 0.245188 0.62551 0 4.149364 0 +C C27 1 0.67923680 0.09040987 0.38086439 1 0 0.69709 0 3.835806 0 0 0.647938 0 4.142084 0 0 0.680564 0 4.13172 0 0 0.245218 0.625672 0 4.148804 0 +C C28 1 0.92908154 0.52852909 0.19152040 1 0 0.063844 0 3.612343 0 0 0.042455 0 3.857824 0 0 0.043602 0 3.864874 0 0 0.015675 0.041503 0 3.853437 0 +C C29 1 0.42910457 0.97149132 0.80847091 1 0 0.063981 0 3.613232 0 0 0.042966 0 3.857868 0 0 0.044115 0 3.864925 0 0 0.015765 0.042008 0 3.853521 0 +C C30 1 0.07092521 0.47147153 0.80847602 1 0 0.064452 0 3.612123 0 0 0.042882 0 3.857755 0 0 0.044038 0 3.864793 0 0 0.015713 0.041939 0 3.853374 0 +C C31 1 0.57087409 0.02850611 0.19152157 1 0 0.063473 0 3.612879 0 0 0.042312 0 3.857896 0 0 0.043459 0 3.86495 0 0 0.015598 0.041376 0 3.853532 0 +C C32 1 0.82083304 0.40999937 0.11904855 1 0 0.697017 0 3.836058 0 0 0.648133 0 4.141247 0 0 0.680778 0 4.130862 0 0 0.245536 0.625853 0 4.147976 0 +C C33 1 0.32081799 0.09000657 0.88095242 1 0 0.69662 0 3.836636 0 0 0.647738 0 4.141669 0 0 0.680382 0 4.131289 0 0 0.245324 0.625463 0 4.148384 0 +C C34 1 0.17917772 0.58999588 0.88094627 1 0 0.696376 0 3.836355 0 0 0.647633 0 4.141393 0 0 0.680277 0 4.131008 0 0 0.24533 0.625358 0 4.148109 0 +C C35 1 0.67915666 0.90999081 0.11904398 1 0 0.697395 0 3.83591 0 0 0.64834 0 4.141271 0 0 0.680953 0 4.130923 0 0 0.245646 0.626068 0 4.147989 0 +C C36 1 0.92914355 0.47195309 0.30836342 1 0 0.065564 0 3.610125 0 0 0.042586 0 3.857829 0 0 0.043695 0 3.864867 0 0 0.015995 0.0417 0 3.853407 0 +C C37 1 0.42911533 0.02806657 0.69164673 1 0 0.065236 0 3.610708 0 0 0.042543 0 3.857858 0 0 0.043643 0 3.864893 0 0 0.015912 0.041653 0 3.853429 0 +C C38 1 0.07086321 0.52804530 0.69163928 1 0 0.065522 0 3.610489 0 0 0.042589 0 3.858025 0 0 0.043713 0 3.865059 0 0 0.016035 0.041698 0 3.853609 0 +C C39 1 0.57088742 0.97193289 0.30835676 1 0 0.065389 0 3.610662 0 0 0.042834 0 3.857641 0 0 0.043929 0 3.86468 0 0 0.016054 0.041949 0 3.853197 0 +O O40 1 0.18242980 0.41569708 0.33652993 1 0 -0.610755 0 2.131569 0 0 -0.570475 0 2.363999 0 0 -0.584117 0 2.350615 0 0 -0.44452 -0.560668 0 2.373246 0 +O O41 1 0.68242205 0.08432363 0.66349018 1 0 -0.61083 0 2.131072 0 0 -0.570676 0 2.363462 0 0 -0.584318 0 2.350065 0 0 -0.444583 -0.560864 0 2.372708 0 +O O42 1 0.81759100 0.58430021 0.66347433 1 0 -0.610666 0 2.131853 0 0 -0.57042 0 2.364291 0 0 -0.584073 0 2.350922 0 0 -0.444463 -0.560612 0 2.373536 0 +O O43 1 0.31757669 0.91568118 0.33651728 1 0 -0.610894 0 2.131154 0 0 -0.570728 0 2.363417 0 0 -0.584399 0 2.350082 0 0 -0.444593 -0.560913 0 2.372667 0 +O O44 1 0.56817212 0.60925690 0.37833429 1 0 -0.708317 0 2.001329 0 0 -0.663181 0 2.245644 0 0 -0.685781 0 2.232136 0 0 -0.367767 -0.647492 0 2.254946 0 +O O45 1 0.06816512 0.89073389 0.62166503 1 0 -0.708401 0 2.001165 0 0 -0.663248 0 2.245573 0 0 -0.685856 0 2.232063 0 0 -0.367765 -0.647559 0 2.254875 0 +O O46 1 0.43184666 0.39075023 0.62165982 1 0 -0.708153 0 2.001469 0 0 -0.663046 0 2.245676 0 0 -0.685648 0 2.232166 0 0 -0.367676 -0.647362 0 2.254967 0 +O O47 1 0.93183762 0.10927215 0.37832986 1 0 -0.708431 0 2.001111 0 0 -0.663285 0 2.245424 0 0 -0.685889 0 2.231917 0 0 -0.367808 -0.647594 0 2.254725 0 +O O48 1 0.18243604 0.58474084 0.16340435 1 0 -0.610746 0 2.130662 0 0 -0.570732 0 2.362538 0 0 -0.584372 0 2.349071 0 0 -0.444674 -0.560929 0 2.371894 0 +O O49 1 0.68242332 0.91525678 0.83660618 1 0 -0.61083 0 2.130964 0 0 -0.570953 0 2.362688 0 0 -0.584593 0 2.349221 0 0 -0.444694 -0.561143 0 2.372043 0 +O O50 1 0.81758275 0.41525330 0.83659281 1 0 -0.61086 0 2.130594 0 0 -0.570822 0 2.362522 0 0 -0.584462 0 2.349056 0 0 -0.444669 -0.561014 0 2.371869 0 +O O51 1 0.31754732 0.08473948 0.16339415 1 0 -0.610653 0 2.1311 0 0 -0.57071 0 2.362847 0 0 -0.584354 0 2.349392 0 0 -0.444597 -0.5609 0 2.372189 0 +O O52 1 0.97915646 0.33512819 0.06314926 1 0 -0.760586 0 1.964185 0 0 -0.717277 0 2.211742 0 0 -0.736991 0 2.195213 0 0 -0.429853 -0.703526 0 2.223076 0 +O O53 1 0.47914979 0.16487814 0.93684382 1 0 -0.760429 0 1.964349 0 0 -0.717163 0 2.21189 0 0 -0.736877 0 2.195362 0 0 -0.42982 -0.703412 0 2.223218 0 +O O54 1 0.02083424 0.66486706 0.93684556 1 0 -0.76036 0 1.964105 0 0 -0.717071 0 2.21155 0 0 -0.736783 0 2.195022 0 0 -0.429782 -0.703321 0 2.222887 0 +O O55 1 0.52082284 0.83512366 0.06314476 1 0 -0.760847 0 1.963879 0 0 -0.717514 0 2.211518 0 0 -0.737218 0 2.194998 0 0 -0.430027 -0.703762 0 2.222857 0 +O O56 1 0.56813386 0.39118493 0.12155198 1 0 -0.70866 0 2.000009 0 0 -0.663608 0 2.244434 0 0 -0.686244 0 2.230909 0 0 -0.367663 -0.647878 0 2.253745 0 +O O57 1 0.06810759 0.10880091 0.87845517 1 0 -0.708504 0 2.000042 0 0 -0.663457 0 2.244366 0 0 -0.686101 0 2.23086 0 0 -0.36745 -0.647724 0 2.253663 0 +O O58 1 0.43188493 0.60880916 0.87844990 1 0 -0.708455 0 2.000082 0 0 -0.663419 0 2.244379 0 0 -0.686058 0 2.230864 0 0 -0.367554 -0.647687 0 2.253683 0 +O O59 1 0.93183296 0.89118777 0.12154748 1 0 -0.708634 0 2.000141 0 0 -0.663574 0 2.244642 0 0 -0.686198 0 2.231135 0 0 -0.367641 -0.64785 0 2.253947 0 +O O60 1 0.97918234 0.66514874 0.43679638 1 0 -0.760825 0 1.96415 0 0 -0.717465 0 2.211761 0 0 -0.73715 0 2.195249 0 0 -0.429732 -0.703738 0 2.223098 0 +O O61 1 0.47920166 0.83486987 0.56320700 1 0 -0.760891 0 1.964369 0 0 -0.717495 0 2.212046 0 0 -0.737199 0 2.195547 0 0 -0.429723 -0.703734 0 2.223306 0 +O O62 1 0.02083445 0.33485290 0.56320555 1 0 -0.760812 0 1.964506 0 0 -0.717496 0 2.21203 0 0 -0.737206 0 2.195545 0 0 -0.429803 -0.703739 0 2.223293 0 +O O63 1 0.52081111 0.16513823 0.43679576 1 0 -0.76078 0 1.964363 0 0 -0.717431 0 2.211998 0 0 -0.737135 0 2.195513 0 0 -0.429708 -0.703678 0 2.223264 0 diff --git a/qmof_database/relaxed_structures/qmof-fe81804.cif b/qmof_database/relaxed_structures/qmof-fe81804.cif new file mode 100644 index 0000000000000000000000000000000000000000..83b822dddc2c1c95de4bb9f5df91181af93c1090 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fe81804.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_CoH12(C2O)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.38883417 +_cell_length_b 8.97630837 +_cell_length_c 12.25140024 +_cell_angle_alpha 90.99890655 +_cell_angle_beta 89.99558012 +_cell_angle_gamma 89.99431120 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH12(C2O)6 +_chemical_formula_sum 'Co2 H24 C24 O12' +_cell_volume 592.53267144 +_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 +Co Co0 1 0.99999248 0.49999793 0.50000198 1 0.655664 1.078772 -2.8302 2.258359 -2.631 +Co Co1 1 0.50000186 0.99999936 0.50000109 1 0.655683 1.078937 -2.830225 2.257685 -2.631 +H H2 1 0.89031242 0.39727529 0.26751485 1 0.105046 0.115828 -1e-06 1.035552 0.0 +H H3 1 0.39024669 0.10271697 0.73247830 1 0.105101 0.115898 -1e-06 1.035166 0.0 +H H4 1 0.10969740 0.60272989 0.73249082 1 0.105079 0.11594 -1e-06 1.035446 0.0 +H H5 1 0.60976128 0.89728484 0.26752327 1 0.105081 0.115863 -1e-06 1.035165 0.0 +H H6 1 0.68540345 0.55085297 0.14402339 1 0.103118 0.10833 6e-06 1.000469 0.0 +H H7 1 0.18545162 0.94920125 0.85597679 1 0.10324 0.108448 6e-06 1.000386 0.0 +H H8 1 0.31459709 0.44915332 0.85598066 1 0.103159 0.108364 6e-06 1.000436 0.0 +H H9 1 0.81455077 0.05079045 0.14401489 1 0.103249 0.108465 6e-06 1.000264 0.0 +H H10 1 0.38014317 0.24609113 0.19618587 1 0.101357 0.121124 7e-05 1.023464 0.0 +H H11 1 0.88021119 0.25388878 0.80379634 1 0.101416 0.121149 7e-05 1.023091 0.0 +H H12 1 0.61983324 0.75389507 0.80381311 1 0.101385 0.121136 7e-05 1.023446 0.0 +H H13 1 0.11979491 0.74611082 0.19620765 1 0.101424 0.121138 7e-05 1.023275 0.0 +H H14 1 0.35600004 0.33065653 0.03429299 1 0.099169 0.098345 1.9e-05 1.036742 0.0 +H H15 1 0.85595607 0.16923899 0.96569890 1 0.099137 0.098287 1.9e-05 1.036828 0.0 +H H16 1 0.64400050 0.66934977 0.96571351 1 0.0992 0.098355 1.9e-05 1.036793 0.0 +H H17 1 0.14404817 0.83076168 0.03429857 1 0.099168 0.098364 1.9e-05 1.036803 0.0 +H H18 1 0.51824272 0.49191046 0.40909491 1 0.311238 0.388426 -0.000229 0.925732 -0.001 +H H19 1 0.01826672 0.00804120 0.59092139 1 0.311294 0.388615 -0.000228 0.925618 -0.001 +H H20 1 0.48174853 0.50808356 0.59090740 1 0.311244 0.388469 -0.000229 0.925754 -0.001 +H H21 1 0.98173567 0.99194946 0.40907926 1 0.311334 0.38863 -0.000228 0.925502 -0.001 +H H22 1 0.63183076 0.34199827 0.45782836 1 0.294243 0.378127 0.000294 0.973486 0.0 +H H23 1 0.13180205 0.15802053 0.54218347 1 0.294287 0.37819 0.000294 0.973373 0.0 +H H24 1 0.36817720 0.65799794 0.54216907 1 0.294269 0.378174 0.000294 0.973398 0.0 +H H25 1 0.86819848 0.84197234 0.45781557 1 0.294252 0.378083 0.000294 0.973516 0.0 +C C26 1 0.23855056 0.22370923 0.35968884 1 0.208488 0.629042 0.004672 4.153501 0.001 +C C27 1 0.73862196 0.27631448 0.64033471 1 0.208291 0.629012 0.004669 4.154312 0.001 +C C28 1 0.76144441 0.77629036 0.64031352 1 0.208305 0.628809 0.004672 4.154093 0.001 +C C29 1 0.26138414 0.72368617 0.35966031 1 0.208235 0.628972 0.004664 4.15451 0.001 +C C30 1 0.04131310 0.36897421 0.21161693 1 -0.07226 -0.052406 0.001809 3.951335 0.0 +C C31 1 0.54136034 0.13104407 0.78834960 1 -0.072337 -0.05254 0.001809 3.951415 0.0 +C C32 1 0.95867630 0.63101871 0.78838700 1 -0.072225 -0.052441 0.00181 3.951184 0.0 +C C33 1 0.45864392 0.86898002 0.21165133 1 -0.072412 -0.05248 0.001813 3.951153 0.0 +C C34 1 0.82344143 0.52825732 0.08061026 1 -0.083024 -0.123257 0.000258 3.960977 0.0 +C C35 1 0.32345481 0.97178700 0.91939886 1 -0.083244 -0.123452 0.000258 3.961673 0.0 +C C36 1 0.17657025 0.47176349 0.91939799 1 -0.083011 -0.123269 0.000259 3.960827 0.0 +C C37 1 0.67654573 0.02821141 0.08059532 1 -0.083303 -0.123489 0.00026 3.961563 0.0 +C C38 1 0.02348450 0.43178715 0.10329262 1 -0.009374 0.096067 0.000171 4.020799 0.0 +C C39 1 0.52349476 0.06820256 0.89668288 1 -0.009181 0.096126 0.000171 4.020256 0.0 +C C40 1 0.97651232 0.56820909 0.89670889 1 -0.009421 0.096058 0.00017 4.020827 0.0 +C C41 1 0.47650393 0.93180483 0.10331873 1 -0.00912 0.096024 0.000169 4.020056 0.0 +C C42 1 0.22742736 0.28265081 0.24858144 1 -0.107363 -0.251596 -0.001921 3.917195 -0.003 +C C43 1 0.72745275 0.21732948 0.75140322 1 -0.107359 -0.251523 -0.001921 3.918326 -0.003 +C C44 1 0.77256019 0.71734877 0.75142011 1 -0.107349 -0.251563 -0.001921 3.917233 -0.003 +C C45 1 0.27254593 0.78266560 0.24859257 1 -0.107329 -0.251515 -0.001924 3.918123 -0.003 +C C46 1 0.19957634 0.40478782 0.02009016 1 -0.085152 -0.120351 0.000338 3.961447 0.0 +C C47 1 0.69955886 0.09514270 0.97990306 1 -0.085165 -0.120263 0.000338 3.961683 0.0 +C C48 1 0.80042420 0.59522071 0.97991554 1 -0.085185 -0.120426 0.000339 3.961627 0.0 +C C49 1 0.30044539 0.90485233 0.02008620 1 -0.085176 -0.120326 0.00034 3.961569 0.0 +O O50 1 0.12516283 0.28369843 0.44191331 1 -0.313856 -0.592524 -0.022004 2.356868 -0.038 +O O51 1 0.62516469 0.21631282 0.55813395 1 -0.313867 -0.592632 -0.022002 2.356465 -0.038 +O O52 1 0.87483214 0.71629896 0.55809311 1 -0.313762 -0.592401 -0.022003 2.357017 -0.038 +O O53 1 0.37484698 0.78369225 0.44185703 1 -0.313857 -0.592692 -0.022004 2.356397 -0.038 +O O54 1 0.36872192 0.10499957 0.36938352 1 -0.318975 -0.58012 -0.039297 2.385705 -0.064 +O O55 1 0.86875180 0.39501659 0.63061762 1 -0.318822 -0.580086 -0.039307 2.38613 -0.064 +O O56 1 0.63127119 0.89499779 0.63061882 1 -0.318922 -0.580014 -0.039295 2.385791 -0.064 +O O57 1 0.13123575 0.60499189 0.36938155 1 -0.318809 -0.580022 -0.039304 2.386172 -0.064 +O O58 1 0.67099713 0.43405020 0.41485353 1 -0.56051 -0.754371 -0.029077 2.194595 -0.046 +O O59 1 0.17095503 0.06594110 0.58514923 1 -0.560615 -0.754696 -0.029075 2.194582 -0.046 +O O60 1 0.32900155 0.56594489 0.58514307 1 -0.560548 -0.754502 -0.029073 2.194535 -0.046 +O O61 1 0.82904551 0.93405065 0.41484898 1 -0.560622 -0.754609 -0.029073 2.194526 -0.046 diff --git a/qmof_database/relaxed_structures/qmof-feff9d6.cif b/qmof_database/relaxed_structures/qmof-feff9d6.cif new file mode 100644 index 0000000000000000000000000000000000000000..b3951a59bc192557628556e722e79552f6020274 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-feff9d6.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_AgH3C4NO3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.37965701 +_cell_length_b 10.84476676 +_cell_length_c 13.64828936 +_cell_angle_alpha 89.99974105 +_cell_angle_beta 102.53339728 +_cell_angle_gamma 90.00027974 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH3C4NO3 +_chemical_formula_sum 'Ag8 H24 C32 N8 O24' +_cell_volume 1066.25217236 +_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_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 0.19669710 0.47112386 0.49068362 1 0 0.539276 0 1.524907 0 0 0.427718 0 2.005688 0 0 0.464124 0 1.935979 0 0 0.398273 0.404678 0 2.051841 0 +Ag Ag1 1 0.30329782 0.97112183 0.50931525 1 0 0.539257 0 1.524889 0 0 0.427701 0 2.005634 0 0 0.464118 0 1.935921 0 0 0.398267 0.404657 0 2.051786 0 +Ag Ag2 1 0.80330509 0.52887342 0.50931709 1 0 0.539261 0 1.524825 0 0 0.42769 0 2.005651 0 0 0.464113 0 1.935915 0 0 0.39825 0.404638 0 2.051802 0 +Ag Ag3 1 0.69669327 0.02887084 0.49068416 1 0 0.539257 0 1.524826 0 0 0.427644 0 2.005672 0 0 0.464084 0 1.935915 0 0 0.398243 0.404594 0 2.051825 0 +Ag Ag4 1 0.51053628 0.20938773 0.58866872 1 0 0.533987 0 1.529926 0 0 0.41432 0 2.030834 0 0 0.446272 0 1.964428 0 0 0.41653 0.391721 0 2.076624 0 +Ag Ag5 1 0.98946176 0.70939057 0.41132892 1 0 0.533941 0 1.529964 0 0 0.41427 0 2.030885 0 0 0.446225 0 1.96448 0 0 0.416509 0.391678 0 2.076665 0 +Ag Ag6 1 0.48946036 0.79060863 0.41132988 1 0 0.534012 0 1.529976 0 0 0.414362 0 2.030889 0 0 0.446312 0 1.964483 0 0 0.416542 0.391767 0 2.07669 0 +Ag Ag7 1 0.01053627 0.29060856 0.58867057 1 0 0.533946 0 1.529908 0 0 0.41429 0 2.03082 0 0 0.446242 0 1.964414 0 0 0.416516 0.391695 0 2.076597 0 +H H8 1 0.75499516 0.89227819 0.80446204 1 0 0.101916 0 0.954097 0 0 0.10914 0 1.020797 0 0 0.112711 0 1.018256 0 0 0.105995 0.106353 0 1.023039 0 +H H9 1 0.74501093 0.39227377 0.19554394 1 0 0.101958 0 0.954135 0 0 0.109179 0 1.020818 0 0 0.112746 0 1.018286 0 0 0.106019 0.106391 0 1.023064 0 +H H10 1 0.24500426 0.10772370 0.19553395 1 0 0.101964 0 0.954115 0 0 0.109119 0 1.020878 0 0 0.112681 0 1.01836 0 0 0.105986 0.106337 0 1.023121 0 +H H11 1 0.25499266 0.60772721 0.80445913 1 0 0.101963 0 0.954122 0 0 0.109089 0 1.020921 0 0 0.112659 0 1.01838 0 0 0.105991 0.106306 0 1.023158 0 +H H12 1 0.87701547 0.56939033 0.99161391 1 0 0.113206 0 0.95528 0 0 0.118179 0 1.022916 0 0 0.122013 0 1.019713 0 0 0.109773 0.115417 0 1.025258 0 +H H13 1 0.62297759 0.06939670 0.00838804 1 0 0.113195 0 0.955288 0 0 0.118169 0 1.022927 0 0 0.122003 0 1.019725 0 0 0.109771 0.115403 0 1.02527 0 +H H14 1 0.12298812 0.43061525 0.00838696 1 0 0.113176 0 0.955303 0 0 0.118157 0 1.022935 0 0 0.121993 0 1.019732 0 0 0.109769 0.11541 0 1.025256 0 +H H15 1 0.37702045 0.93060796 0.99161291 1 0 0.113204 0 0.95526 0 0 0.118185 0 1.022899 0 0 0.122021 0 1.019696 0 0 0.109772 0.115428 0 1.025239 0 +H H16 1 0.91425771 0.79430079 0.96673640 1 0 0.100238 0 0.945811 0 0 0.106094 0 1.00989 0 0 0.108964 0 1.009004 0 0 0.101746 0.104141 0 1.010491 0 +H H17 1 0.58574502 0.29430505 0.03326954 1 0 0.10026 0 0.945719 0 0 0.106119 0 1.009806 0 0 0.108958 0 1.008952 0 0 0.101762 0.10416 0 1.010415 0 +H H18 1 0.08574171 0.20570480 0.03326179 1 0 0.100274 0 0.945777 0 0 0.106111 0 1.009883 0 0 0.108966 0 1.009014 0 0 0.10174 0.10416 0 1.010472 0 +H H19 1 0.41425579 0.70569869 0.96673174 1 0 0.10025 0 0.945777 0 0 0.106094 0 1.009869 0 0 0.108952 0 1.008995 0 0 0.101756 0.104139 0 1.010481 0 +H H20 1 0.52745110 0.03548599 0.72338395 1 0 0.343455 0 0.920925 0 0 0.328763 0 0.979571 0 0 0.335365 0 0.975951 0 0 0.282858 0.324037 0 0.982254 0 +H H21 1 0.97254591 0.53548493 0.27661564 1 0 0.343424 0 0.920943 0 0 0.32874 0 0.979577 0 0 0.33534 0 0.975964 0 0 0.28285 0.324015 0 0.982262 0 +H H22 1 0.47254276 0.96451130 0.27661505 1 0 0.343427 0 0.920942 0 0 0.328729 0 0.979614 0 0 0.335333 0 0.975989 0 0 0.282848 0.324006 0 0.982294 0 +H H23 1 0.02745490 0.46451236 0.72338490 1 0 0.34341 0 0.920932 0 0 0.328719 0 0.979591 0 0 0.33532 0 0.975973 0 0 0.282852 0.323988 0 0.982276 0 +H H24 1 0.71853049 0.11932572 0.75867162 1 0 0.334669 0 0.906942 0 0 0.323243 0 0.963463 0 0 0.328677 0 0.960431 0 0 0.286692 0.319415 0 0.965622 0 +H H25 1 0.78146564 0.61932515 0.24132831 1 0 0.334639 0 0.906951 0 0 0.323205 0 0.963488 0 0 0.328637 0 0.960458 0 0 0.286677 0.319376 0 0.965655 0 +H H26 1 0.28146477 0.88066972 0.24132681 1 0 0.334656 0 0.906932 0 0 0.323226 0 0.963453 0 0 0.328659 0 0.960419 0 0 0.286673 0.319404 0 0.96561 0 +H H27 1 0.21853378 0.38067122 0.75867281 1 0 0.334684 0 0.906898 0 0 0.323248 0 0.963426 0 0 0.328682 0 0.960391 0 0 0.286686 0.319418 0 0.965592 0 +H H28 1 0.52288806 0.16896124 0.78642458 1 0 0.333304 0 0.913399 0 0 0.315723 0 0.978885 0 0 0.321655 0 0.975293 0 0 0.281833 0.311676 0 0.981289 0 +H H29 1 0.97711113 0.66896148 0.21357407 1 0 0.333285 0 0.913431 0 0 0.315708 0 0.978904 0 0 0.321642 0 0.975309 0 0 0.281849 0.311659 0 0.981317 0 +H H30 1 0.47710858 0.83103512 0.21357475 1 0 0.333293 0 0.913416 0 0 0.315719 0 0.978886 0 0 0.321648 0 0.975299 0 0 0.281839 0.311677 0 0.981286 0 +H H31 1 0.02288690 0.33103673 0.78642542 1 0 0.333261 0 0.91342 0 0 0.315678 0 0.978913 0 0 0.32161 0 0.97532 0 0 0.28181 0.311628 0 0.981321 0 +C C32 1 0.74089918 0.79395514 0.81680148 1 0 -0.040239 0 3.682322 0 0 -0.073409 0 3.942286 0 0 -0.071882 0 3.960336 0 0 -0.072237 -0.074572 0 3.930361 0 +C C33 1 0.75909383 0.29395359 0.18320405 1 0 -0.04023 0 3.682373 0 0 -0.073312 0 3.942349 0 0 -0.071785 0 3.960391 0 0 -0.072221 -0.074476 0 3.930424 0 +C C34 1 0.25910440 0.20604584 0.18319572 1 0 -0.040203 0 3.682491 0 0 -0.073316 0 3.942439 0 0 -0.071789 0 3.960481 0 0 -0.072195 -0.074481 0 3.930524 0 +C C35 1 0.24090559 0.70604830 0.81679706 1 0 -0.0402 0 3.682407 0 0 -0.073285 0 3.942341 0 0 -0.071757 0 3.960387 0 0 -0.072184 -0.074451 0 3.930419 0 +C C36 1 0.81189890 0.61347159 0.92115854 1 0 -0.096058 0 3.719372 0 0 -0.125245 0 3.984513 0 0 -0.124092 0 4.001718 0 0 -0.082091 -0.125916 0 3.972868 0 +C C37 1 0.68809858 0.11347317 0.07884377 1 0 -0.096015 0 3.719472 0 0 -0.125206 0 3.984601 0 0 -0.124051 0 4.001795 0 0 -0.082094 -0.125869 0 3.972948 0 +C C38 1 0.18810884 0.38653215 0.07884062 1 0 -0.09605 0 3.719195 0 0 -0.125256 0 3.984348 0 0 -0.124103 0 4.001548 0 0 -0.0821 -0.125934 0 3.972679 0 +C C39 1 0.31189668 0.88652872 0.92115686 1 0 -0.095997 0 3.719493 0 0 -0.125213 0 3.984651 0 0 -0.124063 0 4.001853 0 0 -0.082072 -0.125891 0 3.973008 0 +C C40 1 0.70366535 0.54478136 0.84355864 1 0 0.053971 0 3.713342 0 0 0.035515 0 3.969175 0 0 0.032688 0 3.990818 0 0 0.075978 0.037298 0 3.954399 0 +C C41 1 0.79632060 0.04478194 0.15643670 1 0 0.054028 0 3.713376 0 0 0.035621 0 3.969149 0 0 0.032793 0 3.990793 0 0 0.076014 0.037401 0 3.954383 0 +C C42 1 0.29634100 0.45522054 0.15644182 1 0 0.053797 0 3.713263 0 0 0.035386 0 3.969121 0 0 0.032555 0 3.990769 0 0 0.075906 0.03717 0 3.954345 0 +C C43 1 0.20367326 0.95521904 0.84356156 1 0 0.054026 0 3.713479 0 0 0.035604 0 3.969311 0 0 0.032779 0 3.990953 0 0 0.07604 0.037386 0 3.954536 0 +C C44 1 0.61766203 0.59559400 0.75075723 1 0 -0.063384 0 3.657395 0 0 -0.059608 0 3.899579 0 0 -0.059445 0 3.914209 0 0 0.00754 -0.05973 0 3.889544 0 +C C45 1 0.88232979 0.09558973 0.24924521 1 0 -0.063482 0 3.657117 0 0 -0.059703 0 3.899467 0 0 -0.059538 0 3.914095 0 0 0.007519 -0.059834 0 3.889449 0 +C C46 1 0.38234571 0.40440697 0.24924266 1 0 -0.063232 0 3.657291 0 0 -0.059486 0 3.899448 0 0 -0.059324 0 3.914079 0 0 0.007634 -0.059608 0 3.889417 0 +C C47 1 0.11766408 0.90440940 0.75075673 1 0 -0.063306 0 3.657147 0 0 -0.059605 0 3.899401 0 0 -0.059439 0 3.91403 0 0 0.007572 -0.059731 0 3.889368 0 +C C48 1 0.82999899 0.73953800 0.90699454 1 0 -0.046668 0 3.743341 0 0 -0.063616 0 4.00974 0 0 -0.066903 0 4.031191 0 0 -0.084454 -0.061364 0 3.995055 0 +C C49 1 0.66999370 0.23953944 0.09300968 1 0 -0.046731 0 3.7432 0 0 -0.063705 0 4.009632 0 0 -0.066962 0 4.031085 0 0 -0.084486 -0.061451 0 3.994937 0 +C C50 1 0.17000321 0.26046666 0.09300470 1 0 -0.046733 0 3.743352 0 0 -0.063659 0 4.009745 0 0 -0.066932 0 4.031194 0 0 -0.084444 -0.061401 0 3.995056 0 +C C51 1 0.33000434 0.76046338 0.90699200 1 0 -0.046708 0 3.743254 0 0 -0.063641 0 4.009645 0 0 -0.066915 0 4.031093 0 0 -0.084487 -0.061393 0 3.994966 0 +C C52 1 0.51718864 0.51544667 0.66543414 1 0 0.655122 0 3.940474 0 0 0.592536 0 4.246133 0 0 0.629025 0 4.238678 0 0 0.196745 0.567987 0 4.249845 0 +C C53 1 0.98280965 0.01544409 0.33456568 1 0 0.655147 0 3.940569 0 0 0.592525 0 4.246324 0 0 0.629015 0 4.238872 0 0 0.196718 0.567979 0 4.250036 0 +C C54 1 0.48281633 0.48455339 0.33456616 1 0 0.655102 0 3.940774 0 0 0.592578 0 4.246376 0 0 0.62907 0 4.238919 0 0 0.196725 0.568029 0 4.25009 0 +C C55 1 0.01718561 0.98455596 0.66543495 1 0 0.655118 0 3.940532 0 0 0.592587 0 4.246156 0 0 0.62907 0 4.238713 0 0 0.196761 0.568041 0 4.249863 0 +C C56 1 0.63776388 0.72303250 0.73862527 1 0 -0.037329 0 3.676878 0 0 -0.01979 0 3.910582 0 0 -0.025201 0 3.928011 0 0 0.003246 -0.01636 0 3.898799 0 +C C57 1 0.86222593 0.22302901 0.26137575 1 0 -0.037338 0 3.676649 0 0 -0.019984 0 3.910627 0 0 -0.025398 0 3.928062 0 0 0.003172 -0.016554 0 3.898852 0 +C C58 1 0.36224109 0.27696755 0.26137283 1 0 -0.037462 0 3.676768 0 0 -0.019874 0 3.910498 0 0 -0.025285 0 3.927925 0 0 0.003193 -0.016446 0 3.89873 0 +C C59 1 0.13777072 0.77697196 0.73862504 1 0 -0.037528 0 3.676896 0 0 -0.019942 0 3.910573 0 0 -0.025353 0 3.928002 0 0 0.003087 -0.016511 0 3.89879 0 +C C60 1 0.55235480 0.78366464 0.64061573 1 0 0.671836 0 3.860614 0 0 0.611822 0 4.146387 0 0 0.648938 0 4.140838 0 0 0.217431 0.586837 0 4.149214 0 +C C61 1 0.94764509 0.28365904 0.35938771 1 0 0.671921 0 3.860427 0 0 0.611989 0 4.146145 0 0 0.649105 0 4.140604 0 0 0.217559 0.587002 0 4.148982 0 +C C62 1 0.44764878 0.21633264 0.35938294 1 0 0.671995 0 3.860333 0 0 0.611879 0 4.14625 0 0 0.648997 0 4.140703 0 0 0.217446 0.586895 0 4.149084 0 +C C63 1 0.05235156 0.71633824 0.64061528 1 0 0.67178 0 3.860634 0 0 0.611775 0 4.146385 0 0 0.648891 0 4.140844 0 0 0.217446 0.586786 0 4.149214 0 +N N64 1 0.67852199 0.41408873 0.86149326 1 0 0.473768 0 3.939181 0 0 0.519452 0 4.213895 0 0 0.539991 0 4.223128 0 0 0.057509 0.505466 0 4.207751 0 +N N65 1 0.82148282 0.91409164 0.13850443 1 0 0.473576 0 3.939095 0 0 0.519283 0 4.213796 0 0 0.539817 0 4.223037 0 0 0.057474 0.505296 0 4.207656 0 +N N66 1 0.32148298 0.58591408 0.13851070 1 0 0.474043 0 3.938836 0 0 0.519672 0 4.213577 0 0 0.540209 0 4.222814 0 0 0.057524 0.505687 0 4.207434 0 +N N67 1 0.17851659 0.08591025 0.86149376 1 0 0.473603 0 3.939177 0 0 0.519316 0 4.213871 0 0 0.539853 0 4.223107 0 0 0.05749 0.505331 0 4.20773 0 +N N68 1 0.57773599 0.12405595 0.73373673 1 0 -0.854798 0 3.016935 0 0 -0.797125 0 3.252088 0 0 -0.822663 0 3.241171 0 0 -0.792929 -0.779464 0 3.25912 0 +N N69 1 0.92226016 0.62405478 0.26626245 1 0 -0.85473 0 3.017023 0 0 -0.797057 0 3.25219 0 0 -0.822599 0 3.241281 0 0 -0.792917 -0.77939 0 3.259219 0 +N N70 1 0.42225787 0.87594041 0.26626227 1 0 -0.854768 0 3.016938 0 0 -0.797099 0 3.252099 0 0 -0.822636 0 3.241186 0 0 -0.792904 -0.779438 0 3.259131 0 +N N71 1 0.07774065 0.37594250 0.73373883 1 0 -0.854704 0 3.016825 0 0 -0.797016 0 3.251955 0 0 -0.822554 0 3.241044 0 0 -0.792873 -0.779358 0 3.259 0 +O O72 1 0.34497944 0.53916850 0.63543394 1 0 -0.590162 0 2.125535 0 0 -0.508876 0 2.393697 0 0 -0.54401 0 2.386255 0 0 -0.317034 -0.483804 0 2.397294 0 +O O73 1 0.15501847 0.03916834 0.36456463 1 0 -0.590145 0 2.125512 0 0 -0.508885 0 2.393734 0 0 -0.544018 0 2.386296 0 0 -0.317042 -0.48381 0 2.397328 0 +O O74 1 0.65502553 0.46083432 0.36456269 1 0 -0.590057 0 2.125657 0 0 -0.508851 0 2.393863 0 0 -0.543987 0 2.386421 0 0 -0.317021 -0.483778 0 2.397458 0 +O O75 1 0.84497541 0.96083263 0.63543804 1 0 -0.590177 0 2.125447 0 0 -0.508967 0 2.393665 0 0 -0.544099 0 2.386225 0 0 -0.317089 -0.483894 0 2.397257 0 +O O76 1 0.81573335 0.35345683 0.90457142 1 0 -0.347552 0 1.776773 0 0 -0.329596 0 1.976478 0 0 -0.341041 0 1.97388 0 0 -0.118146 -0.322195 0 1.978519 0 +O O77 1 0.68425999 0.85345676 0.09541782 1 0 -0.347576 0 1.776364 0 0 -0.329637 0 1.976076 0 0 -0.341084 0 1.973482 0 0 -0.118229 -0.322231 0 1.978117 0 +O O78 1 0.18427579 0.64654598 0.09543376 1 0 -0.347677 0 1.776708 0 0 -0.329709 0 1.976423 0 0 -0.341156 0 1.973829 0 0 -0.118195 -0.322312 0 1.978476 0 +O O79 1 0.31573803 0.14654514 0.90457580 1 0 -0.347583 0 1.77653 0 0 -0.329644 0 1.976235 0 0 -0.341089 0 1.973636 0 0 -0.118218 -0.322251 0 1.978285 0 +O O80 1 0.61140376 0.43436265 0.63281412 1 0 -0.63009 0 2.035021 0 0 -0.565264 0 2.318278 0 0 -0.594759 0 2.303279 0 0 -0.33438 -0.544857 0 2.327509 0 +O O81 1 0.88859563 0.93435895 0.36718799 1 0 -0.630087 0 2.035162 0 0 -0.565179 0 2.318352 0 0 -0.594676 0 2.303358 0 0 -0.334318 -0.544771 0 2.327585 0 +O O82 1 0.38859566 0.56563372 0.36718846 1 0 -0.630166 0 2.03508 0 0 -0.565357 0 2.318317 0 0 -0.594853 0 2.303317 0 0 -0.334377 -0.544952 0 2.327554 0 +O O83 1 0.11140241 0.06563926 0.63281297 1 0 -0.630068 0 2.035133 0 0 -0.565225 0 2.318337 0 0 -0.594716 0 2.303342 0 0 -0.334343 -0.544821 0 2.327568 0 +O O84 1 0.51963221 0.36959612 0.83410679 1 0 -0.362595 0 1.794613 0 0 -0.341095 0 1.994788 0 0 -0.353107 0 1.990947 0 0 -0.122112 -0.33381 0 1.99813 0 +O O85 1 0.98036122 0.86960678 0.16588314 1 0 -0.362394 0 1.794865 0 0 -0.340927 0 1.995041 0 0 -0.352929 0 1.991202 0 0 -0.121989 -0.333633 0 1.998374 0 +O O86 1 0.48037693 0.63040670 0.16589693 1 0 -0.362616 0 1.79444 0 0 -0.341095 0 1.994619 0 0 -0.353093 0 1.99077 0 0 -0.122025 -0.333808 0 1.997957 0 +O O87 1 0.01963819 0.13039696 0.83411212 1 0 -0.362412 0 1.794742 0 0 -0.340948 0 1.994929 0 0 -0.352962 0 1.991098 0 0 -0.122038 -0.333663 0 1.998268 0 +O O88 1 0.57358046 0.72809063 0.56198585 1 0 -0.587036 0 2.184709 0 0 -0.503121 0 2.47009 0 0 -0.537043 0 2.457934 0 0 -0.312651 -0.480421 0 2.478428 0 +O O89 1 0.92642325 0.22808359 0.43801458 1 0 -0.586971 0 2.184701 0 0 -0.503073 0 2.470052 0 0 -0.536997 0 2.457897 0 0 -0.312692 -0.480373 0 2.478387 0 +O O90 1 0.42642589 0.27190850 0.43801241 1 0 -0.587088 0 2.184494 0 0 -0.503111 0 2.469887 0 0 -0.537037 0 2.457736 0 0 -0.312646 -0.480407 0 2.478222 0 +O O91 1 0.07357340 0.77191370 0.56198695 1 0 -0.586899 0 2.184722 0 0 -0.502998 0 2.47009 0 0 -0.536922 0 2.457938 0 0 -0.312627 -0.480303 0 2.47843 0 +O O92 1 0.46587593 0.88376714 0.64572700 1 0 -0.598871 0 2.165317 0 0 -0.515743 0 2.422206 0 0 -0.550287 0 2.415156 0 0 -0.306113 -0.492516 0 2.425864 0 +O O93 1 0.03413236 0.38376295 0.35427668 1 0 -0.598961 0 2.165125 0 0 -0.515894 0 2.422097 0 0 -0.550405 0 2.41497 0 0 -0.306194 -0.492671 0 2.425768 0 +O O94 1 0.53412349 0.11622830 0.35427119 1 0 -0.598923 0 2.165263 0 0 -0.515747 0 2.422195 0 0 -0.550284 0 2.415118 0 0 -0.306108 -0.492519 0 2.425856 0 +O O95 1 0.96586845 0.61623526 0.64572680 1 0 -0.598883 0 2.165288 0 0 -0.515774 0 2.422222 0 0 -0.550298 0 2.415125 0 0 -0.306132 -0.492546 0 2.42588 0 diff --git a/qmof_database/relaxed_structures/qmof-ff04ba3.cif b/qmof_database/relaxed_structures/qmof-ff04ba3.cif new file mode 100644 index 0000000000000000000000000000000000000000..bb0a0b8613000e1603a5f3e7a4e075a94c860775 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ff04ba3.cif @@ -0,0 +1,199 @@ +# generated using pymatgen +data_Zn2H29C41N9O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 20.63360979 +_cell_length_b 19.65772791 +_cell_length_c 21.07663091 +_cell_angle_alpha 107.01743165 +_cell_angle_beta 106.49463270 +_cell_angle_gamma 112.43304236 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H29C41N9O2 +_chemical_formula_sum 'Zn4 H58 C82 N18 O4' +_cell_volume 6756.84391184 +_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 0.61345572 0.58613875 0.50714813 1 1.172465 0 0.747707 0.671756 0 2.240594 0 +Zn Zn1 1 0.36939807 0.36752659 0.49206192 1 1.20905 0 0.756393 0.676097 0 2.270924 0 +Zn Zn2 1 0.49716091 0.57879503 0.59228033 1 1.174398 0 0.737056 0.617359 0 2.451116 0 +Zn Zn3 1 0.45687225 0.37664948 0.38021885 1 1.158463 0 0.789253 0.689609 0 2.313277 0 +H H4 1 0.77798287 0.73253250 0.65944194 1 0.083422 0 0.112868 0.102539 0 1.004279 0 +H H5 1 0.43716351 0.26028221 0.55285869 1 0.116365 0 0.124678 0.112494 0 0.991208 0 +H H6 1 0.62523229 0.55550330 0.69155108 1 0.131764 0 0.11939 0.114416 0 1.017469 0 +H H7 1 0.71155703 0.40792931 0.41086430 1 0.076393 0 0.11387 0.104779 0 0.986751 0 +H H8 1 0.41832714 0.34924285 0.66080555 1 0.102461 0 0.121991 0.110554 0 0.985575 0 +H H9 1 0.73054802 0.55739836 0.62033987 1 0.127251 0 0.115514 0.11359 0 1.011619 0 +H H10 1 0.58991411 0.32988136 0.45019125 1 0.126529 0 0.123336 0.117737 0 1.023676 0 +H H11 1 0.60848635 0.77185373 0.72320173 1 0.069068 0 0.114807 0.098996 0 1.008236 0 +H H12 1 0.61214830 0.63072856 0.37330062 1 0.056714 0 0.116787 0.102577 0 0.997965 0 +H H13 1 0.21597533 0.36980240 0.46630475 1 0.09443 0 0.114672 0.102093 0 1.012054 0 +H H14 1 0.43254068 0.68319616 0.53922949 1 0.093974 0 0.118913 0.112601 0 1.013278 0 +H H15 1 0.32785494 0.35951575 0.25270105 1 0.09407 0 0.119342 0.107454 0 1.009922 0 +H H16 1 0.17566478 0.25182143 0.34374230 1 0.083894 0 0.120882 0.107369 0 0.991011 0 +H H17 1 0.65481450 0.77615000 0.52926833 1 0.076122 0 0.124761 0.113501 0 0.979818 0 +H H18 1 0.47397749 0.36740877 0.22906722 1 0.072593 0 0.121395 0.111146 0 0.99093 0 +H H19 1 0.02906542 0.55075563 0.71523437 1 0.056864 0 0.097988 0.085547 0 0.994577 0 +H H20 1 0.06175918 0.42057368 0.68342405 1 0.042108 0 0.097284 0.083843 0 0.99717 0 +H H21 1 0.09687982 0.60352715 0.62606213 1 0.058517 0 0.096636 0.082732 0 0.996834 0 +H H22 1 0.94652850 0.49980053 0.50068978 1 0.068509 0 0.098845 0.086896 0 0.989527 0 +H H23 1 0.97990861 0.36943523 0.46912614 1 0.060842 0 0.095656 0.080959 0 0.996844 0 +H H24 1 0.91222552 0.31709068 0.55845051 1 0.064939 0 0.094474 0.080387 0 1.001697 0 +H H25 1 0.71099276 0.14226507 0.57475826 1 0.074139 0 0.107196 0.099457 0 0.981618 0 +H H26 1 0.70629027 0.10232409 0.69294853 1 0.098163 0 0.111739 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