Database of zeolite framework characteristics
Project description
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 |
|
b |
float |
b unit cell length in Angstroms |
|
c |
float |
c unit cell legth in Angstroms |
|
alpha |
float |
alpha unit cell angle in degrees |
|
beta |
float |
c unit cell angle in degrees |
|
gamma |
float |
c unit cell angle in degrees |
|
code |
str |
three letter framework code |
|
name |
str |
name of the framework in english |
|
atoms |
int |
number of atoms in the unit cell |
|
portals |
int |
number of portals in the unit cell |
|
cages |
int |
number of cages in the unit cell |
|
channels |
int |
number of channels in the unit cell |
|
junctions |
int |
number of junctions in the unit cell |
|
connections |
int |
number of connections in the unit cell |
|
tpv_abs |
float |
total pore volume in cm^3/g |
|
tpv_rel |
float |
relative total pore volume in % |
|
lcd |
float |
largest cavity diameter in Angstrom |
|
pld |
float |
pore limiting diameter in Angstrom |
|
accessible_area |
float |
accessible area in Angstrom^2 |
|
accessible_area_m2pg |
float |
accessible area in m^2/g |
|
accessible_volume |
float |
accessible volume in Angstrom^3 |
|
accessible_volume_pct |
float |
accessible volume in % |
|
channel_dim |
int |
channel dimensionality |
|
cif |
str |
cif file contents |
|
framework_density |
float |
number of T-atoms per 1000 Angstrom^3 |
|
isinterrrupted |
bool |
interrrupted framework |
|
isdisordered |
bool |
disordered framework |
|
maxdsd_a |
float |
maximum diameter of a sphere that can diffuse along a |
|
maxdsd_b |
float |
maximum diameter of a sphere that can diffuse along b |
|
maxdsd_c |
float |
maximum diameter of a sphere that can diffuse along c |
|
maxdsi |
float |
maximum diameter of a sphere that can be included |
|
occupiable_area |
float |
occupiable area in Angstrom^2 |
|
occupiable_area_m2pg |
float |
occupiable area in m^2/g |
|
occupiable_volume |
float |
occupiable volume in Angstrom^3 |
|
occupiable_volume_pct |
float |
occupiable volume in % |
|
specific_accessible_area |
float |
accessible area per unit volume in m^2/cm^3 |
|
specific_occupiable_area |
float |
occupiable area per unit volume in m^2/cm^3 |
|
td10 |
float |
approximate topological density |
|
topological_density |
float |
topological density |
|
url_iza |
str |
link to the source [1] for this framework |
|
url_zeomics |
str |
link to the source [2] for this framework |
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