zefram 0.1.3

Database of zeolite framework characteristics

A convenent, pythnonic way of interacting with data from the [IZA Database of Zeolite Structures](http://www.iza-structure.org/databases/).

Dependencies

• SQLAlchemy

• numpy

Installation

Simplest way to install zefram is with pip:

pip install zefram

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']

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

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.