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zefram package

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

Dependencies

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

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.

Metadata

Release files for zefram 0.1.3

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