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zefram package

Data

Attribute Type Comment Data Source
a float a unit cell length in Angstroms [1]
b float b unit cell length in Angstroms [1]
c float c unit cell legth in Angstroms [1]
alpha float alpha unit cell angle in degrees [1]
beta float c unit cell angle in degrees [1]
gamma float c unit cell angle in degrees [1]
code str three letter framework code [1]
name str name of the framework in english [1]
atoms int number of atoms in the unit cell [2]
portals int number of portals in the unit cell [2]
cages int number of cages in the unit cell [2]
channels int number of channels in the unit cell [2]
junctions int number of junctions in the unit cell [2]
connections int number of connections in the unit cell [2]
tpv_abs float total pore volume in cm^3/g [2]
tpv_rel float relative total pore volume in % [2]
lcd float largest cavity diameter in Angstrom [2]
pld float pore limiting diameter in Angstrom [2]
accessible_area float accessible area in Angstrom^2 [1]
accessible_area_m2pg float accessible area in m^2/g [1]
accessible_volume float accessible volume in Angstrom^3 [1]
accessible_volume_pct float accessible volume in % [1]
channel_dim int channel dimensionality [1]
cif str cif file contents [1]
framework_density float number of T-atoms per 1000 Angstrom^3 [1]
isinterrrupted bool interrrupted framework [1]
isdisordered bool disordered framework [1]
maxdsd_a float maximum diameter of a sphere that can diffuse along a [1]
maxdsd_b float maximum diameter of a sphere that can diffuse along b [1]
maxdsd_c float maximum diameter of a sphere that can diffuse along c [1]
maxdsi float maximum diameter of a sphere that can be included [1]
occupiable_area float occupiable area in Angstrom^2 [1]
occupiable_area_m2pg float occupiable area in m^2/g [1]
occupiable_volume float occupiable volume in Angstrom^3 [1]
occupiable_volume_pct float occupiable volume in % [1]
specific_accessible_area float accessible area per unit volume in m^2/cm^3 [1]
specific_occupiable_area float occupiable area per unit volume in m^2/cm^3 [1]
td10 float approximate topological density [1]
topological_density float topological density [1]
url_iza str link to the source [1] for this framework  
url_zeomics str link to the source [2] for this framework  
[1](1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30) IZA database of zeolite structures
[2](1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11) ZEOMICS database

Dependencies

Installation

After downloading and unpacking enter the zefram directory and install by

python setup.py install [--user]

Usage

The package exposes a simple API to access the database. framework method acceps either three letter framework codes such as AFI or MFI or a list of such strings returning a Framework object (or list of objects). The example below shows also the accessible attributes of the Framework object

>>> from zefram import framework
>>> afi = framework('AFI')
>>> sorted(list(afi.__dict__.keys()))
['_sa_instance_state',
'_spacegroup_id',
'a',
'accessible_area',
'accessible_area_m2pg',
'accessible_volume',
'accessible_volume_pct',
'alpha',
'atoms',
'b',
'beta',
'c',
'cages',
'channel_dim',
'channels',
'cif',
'code',
'connections',
'framework_density',
'gamma',
'id',
'isdisordered',
'isinterrupted',
'junctions',
'lcd',
'maxdsd_a',
'maxdsd_b',
'maxdsd_c',
'maxdsi',
'name',
'occupiable_area',
'occupiable_area_m2pg',
'occupiable_volume',
'occupiable_volume_pct',
'pld',
'portals',
'rdls',
'sbu',
'specific_accessible_area',
'specific_occupiable_area',
'td10',
'topological_density',
'tpw_abs',
'tpw_pct',
'url_iza',
'url_zeomics']

License

The MIT License (MIT)

Copyright (c) 2015 Lukasz Mentel

Permission is hereby granted, free of charge, to any person obtaining a copy
of this software and associated documentation files (the "Software"), to deal
in the Software without restriction, including without limitation the rights
to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
copies of the Software, and to permit persons to whom the Software is
furnished to do so, subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
SOFTWARE.