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Description:

mendeleev 0.17.0

Pythonic periodic table of elements

A package with a convenient python API for accessing various properties
of elements, ions and isotopes in the periodic table of elements.

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Table of Contents

Table of Contents
About the project

Interactive web app

Installation
Documentation
Data

Basic properties
Standardized colors schemes
Size related properties
Electronegativity scales
Descriptive properties
Physical properties
Computed properties
Isotope properties

Getting started

Lists of elements

Isotopes

Accesing data tables and the database
Command line interface utility

Contributing

Issues
Pull requests

Implementations in other languages
License
Citing
Funding

source: https://github.com/lmmentel/mendeleev

About the project
This package provides a convenient python API for accessing various
properties of elements, ions and isotopes in the periodic table of
elements.
Moreover it provides an easy to use interface to
pandas and convenient visualization
functionality through bokeh that
enables you to create customized periodic tables displaying various
properties.

Django Extensions is free and always will be. It is development and maintained by developers in an Open Source manner. Any support is welcome. You could help by writing documentation, pull-requests, report issues and/or translations.
iodic trends in the periodic tables. If you want to
look at some examples there are a few
tutorials
available as jupyter notebooks.
Interactive web app
If you would like to explore the data available in
mendeleev check out the interactive
web app at mendeleev.herokuapp.com
where you can create your own periodic tables and visualize the
relations between various properties of elements.

Installation
The preferred installation method is with
conda and you can install the package from
the conda-forge Anaconda channel
channel by
conda install -c lmmentel mendeleev=0.17.0

The package can also be installed using
pip
pip install mendeleev

or pipenv
pipenv install mendeleev

You can also install the most recent version from the repository:
pip install git+https://github.com/lmmentel/mendeleev.git

Documentation
Full documentation is hosted on Read the Docs.
There are also tutorials available as Jupyter
notebooks on binder where you can explore the examples interactively:

Quick start
Bulk data access
Electronic Configuration
Ions
Visualizations
Advanced visualizations

Data
A comprehensive list of the available data together with appropriate
references are available in the
documentation. Here the most
important entries are listed:
Basic properties

atomic number
atomic volume
atomic weight
block
cas
electrons
electronic configuration
group
name
neutrons
mass number
period
protons
series
symbol

Standardized colors schemes

cpk_color
jmol_color
molcas_gv_color

Size related properties

atomic radius (Slater, Rahm)
covalent radius (Bragg, Cordero, Pyykko)
ionic radius
metallic radius
van der Waals radius (Alvarez, Batsanov, Bondi, Dreiding, MM3, RT,
Truhlar, UFF)

Electronegativity scales

Allen
Allred & Rochow
Cottrell & Sutton
Ghosh
Gordy
Li & Xue
Nagle
Martynov & Batsanov
Mulliken
Pauling
Sanderson

Descriptive properties

discoverers
discovery location
discovery year
dipole year
description
name origin
sources
uses

Physical properties

boiling point
C<sub>6</sub>
critical temperature
critical pressure
density
dipole polarizability
electron affinity
evaporation heat
fusion heat
gas basicity
heat of formation
ionization energies
lattice constant
lattice structure
melting point
oxidation states
proton affinity
specific heat capacity
thermal conductivity
triple point temperature
triple point pressure

Computed properties

hardness
softness
electrophilicity

Other properties

abundance in the Earth's crust
abundance in the sea
geochemical class
Glawe number
Goldschmidt class
InChI
is monoisotopic
is radioactive
isotopes
Mendeleev number
NIST WebBook URL
nuclear screening constants (Slater & Clementi)

Isotope properties

abundance
abundance uncertainty
discovery year
g-factor
g-factor uncertainty
half life
half life uncertainty
radioactivity
mass
mass number
parity
quadrupole moment
quadrupole moment uncertainty
spin

Getting started
The simplest way of accessing the element data is by importing elements
directly from the [mendeleev]{.title-ref} package by their symbols. For
example consider iron (Fe):
>>> from mendeleev import Fe
>>> Fe.name
'Iron'
>>> Fe.atomic_number
26
>>> Fe.thermal_conductivity
80.4

Another, more flexible way is through the element method that returns
the Element object:
>>> from mendeleev import element

The element method accepts unique identifiers: atomic number, atomic
symbol or element's name in English. To retrieve the entries on Silicon
by symbol type
>>> si = element('Si')
>>> si.name
'Silicon'

Similarly to access the data by atomic number or element names type
>>> al = element(13)
>>> al.name
'Aluminium'
>>> o = element('Oxygen')
>>> o.atomic_number
8

Lists of elements
The element method also accepts list or tuple of identifiers and then
returns a list of Element objects
>>> c, h, o = element(['C', 'Hydrogen', 8])
>>> c.name, h.name, o.name
('Carbon', 'Hydrogen', 'Oxygen')

Isotopes
The isotopes attribute returns a list of Isotope objects with the
following attributes per isotope

atomic_number
mass
abundance
mass_number

>>> fe = element('Fe')
>>> for iso in fe.isotopes:
... print(iso)
26 55.93494 91.75% 56
26 56.93540 2.12% 57
26 57.93328 0.28% 58
26 53.93961 5.85% 54

The columns represent the attributes atomic_number, mass,
abundance and mass_number respectively.
Accessing data tables and the database
mendeleev offers also methods for
accessing whole tables of data, e.g. table with the data on all isotopes
and methods for interacting directly with the database engine, for more
details see the API
documentation
and this
tutorial.
Command line interface utility
For those who work in the terminal there is a simple command line
interface (CLI) for printing the information about a given element. The
script name is [element.py]{.title-ref} and it accepts either the symbol
or name of the element or it's atomic number as an argument and prints
the data about it. For example, to print the properties of silicon type
$ element.py Si
_ _ _ _ _
_(_)(_)(_)(_)_ (_)
(_) (_)_ _
(_)_ _ _ _ (_)(_)
(_)(_)(_)(_)_ (_)
_ (_) (_)
(_)_ _ _ _(_)_ (_) _
(_)(_)(_)(_) (_)(_)(_)

Description
===========

Metalloid element belonging to group 14 of the periodic table. It is
the second most abundant element in the Earth's crust, making up 25.7%
of it by weight. Chemically less reactive than carbon. First
identified by Lavoisier in 1787 and first isolated in 1823 by
Berzelius.

Sources
=======

Makes up major portion of clay, granite, quartz (SiO2), and sand.
Commercial production depends on a reaction between sand (SiO2) and
carbon at a temperature of around 2200 °C.

Uses
====

Used in glass as silicon dioxide (SiO2). Silicon carbide (SiC) is one
of the hardest substances known and used in polishing. Also the
crystalline form is used in semiconductors.

Properties
==========

Abundance crust 282000
Abundance sea 2.2
Annotation
Atomic number 14
Atomic radius 132
Atomic radius rahm 232
Atomic volume 12.1
Atomic weight 28.085
Atomic weight uncertainty NaN
Block p
Boiling point 2628
C6 305
C6 gb 308
Cas 7440-21-3
Covalent radius bragg 117
Covalent radius cordero 111
Covalent radius pyykko 116
Covalent radius pyykko double 107
Covalent radius pyykko triple 102
Covalent radius slater 110
Cpk color #daa520
Density 2.33
Dipole polarizability 37.31
Discoverers Jöns Berzelius
Discovery location Sweden
Discovery year 1824
Electron affinity 1.38952
Electronic configuration [Ne] 3s2 3p2
En allen 11.33
En ghosh 0.178503
En pauling 1.9
Evaporation heat 383
Fusion heat 50.6
Gas basicity 814.1
Geochemical class major
Goldschmidt class litophile
Group id 14
Heat of formation 450
Is monoisotopic None
Is radioactive False
Jmol color #f0c8a0
Lattice constant 5.43
Lattice structure DIA
Melting point 1683
Metallic radius 117
Metallic radius c12 138
Molcas gv color #f0c8a0
Name Silicon
Name origin Latin: silex, silicus, (flint).
Period 3
Proton affinity 837
Series id 5
Specific heat 0.703
Symbol Si
Thermal conductivity 149
Vdw radius 210
Vdw radius alvarez 219
Vdw radius batsanov 210
Vdw radius bondi 210
Vdw radius dreiding 427
Vdw radius mm3 229
Vdw radius rt NaN
Vdw radius truhlar NaN
Vdw radius uff 429.5

Contributing
mendeleev is free and always will be. It is developed and maintained by developers in an Open Source manner.
Any contributions are welcome. You could help by writing documentation, pull-requests, report issues or suggesting new features.
Issues
Feel free to submit issues regarding:

data updates and recommendations
enhancement requests and new useful features
code bugs
data or citation inconsistencies or errors

Pull requests

before stating to work on your pull request please submit an
issue first
fork the repo on github
clone the project to your own machine
commit changes to your own branch
push your work back up to your fork
submit a pull request
so that your changes can be reviewed

Implementations in other languages
Due to great work of other people there are alternative versions in different languages:

Name
Language
Source
Documentation
Releases

mendeleev

gitlab
docs.rs/mendeleev

Mendeleev.jl

github
eben60.github.io/Mendeleev.jl/

License
This package is released under the permissive MIT license, see LICENSE
Citing
If you use mendeleev in a scientific
publication, please consider citing the software as

L. M. Mentel, mendeleev - A Python resource for properties of
chemical elements, ions and isotopes. , 2014-- . Available at:
https://github.com/lmmentel/mendeleev.

Here's the reference in the
BibLaTeX format
@software{mendeleev2014,
author = {Mentel, Łukasz},
title = {{mendeleev} -- A Python resource for properties of chemical elements, ions and isotopes},
url = {https://github.com/lmmentel/mendeleev},
version = {0.17.0},
date = {2014--},
}

or the older BibTeX format
@misc{mendeleev2014,
auhor = {Mentel, Łukasz},
title = {mendeleev} -- A Python resource for properties of chemical elements, ions and isotopes, ver. 0.17.0},
howpublished = {\url{https://github.com/lmmentel/mendeleev}},
year = {2014--},
}

Funding
This project was supported by the RCN (The Research Council of Norway)
project number 239193.