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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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 | .. module:: ase.units
=====
Units
=====
Physical units are defined in the :trac:`ase/units.py` module. Electron volts
(``eV``) and angstroms (``Ang``) are defined as 1.0.
Other units are
``nm``, ``Bohr``, ``Hartree`` or ``Ha``, ``kJ``, ``kcal``, ``mol``,
``Rydberg`` or ``Ry``, ``second``, ``fs`` and ``kB``.
.. note::
All constants are taken from the 1986 CODATA_.
.. _CODATA: http://physics.nist.gov/cuu/Constants/archive1986.html
Examples:
>>> from ase.units import *
>>> 2 * Bohr
1.0583545150138329
>>> 25 * Rydberg
340.14244569396635
>>> 100 * kJ/mol
1.0364272141304978
>>> 300 * kB
0.025852157076770025
>>> 0.1 * fs
0.009822693531550318
>>> print '1 Hartree = '+str(Hartree*mol/kcal)+' kcal/mol'
=======================
The ``ase.data`` module
=======================
This module defines the following variables: ``atomic_masses``,
``atomic_names``, ``chemical_symbols``, ``covalent_radii``,
``cpk_colors`` and ``reference_states``. All of these are lists that
should be indexed with an atomic number:
>>> from ase.data import atomic_names, atomic_masses
>>> atomic_names[92]
'Uranium'
>>> atomic_masses[2]
4.0026000000000002
If you don't know the atomic number of some element, then you can look
it up in the ``atomic_numbers`` dictionary:
>>> from ase.data import atomic_numbers, covalent_radii
>>> atomic_numbers['Cu']
29
>>> covalent_radii[29]
1.1699999999999999
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