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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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 | .. module:: ase.structure
.. seealso::
* The :mod:`ase.lattice` module
* The :mod:`~ase.lattice.spacegroup` module
* The :mod:`~ase.lattice.surface` module
Molecules
=========
The G2-database of common molecules is available:
.. autofunction:: molecule
Example::
>>> from ase.structure import molecule
>>> atoms = molecule('H2O')
To see a list of available molecules in the default set, use::
>>> from ase.data.g2 import data
>>> data.viewkeys()
.. _bulk-crystal-section:
Common bulk crystals
====================
.. autofunction:: ase.lattice.bulk
examples:
>>> from ase.lattice import bulk
>>> a1 = bulk('Cu', 'fcc', a=3.6)
>>> a2 = bulk('Cu', 'fcc', a=3.6, orthorhombic=True)
>>> a3 = bulk('Cu', 'fcc', a=3.6, cubic=True)
>>> a1.cell
array([[ 0. , 1.8, 1.8],
[ 1.8, 0. , 1.8],
[ 1.8, 1.8, 0. ]])
>>> a2.cell
array([[ 2.54558441, 0. , 0. ],
[ 0. , 2.54558441, 0. ],
[ 0. , 0. , 3.6 ]])
>>> a3.cell
array([[ 3.6, 0. , 0. ],
[ 0. , 3.6, 0. ],
[ 0. , 0. , 3.6]])
|a1| |a2| |a3|
.. |a1| image:: a1.png
.. |a2| image:: a2.png
.. |a3| image:: a3.png
.. _nanotubes-section:
Nanotubes
=========
.. autofunction:: nanotube
examples:
>>> from ase.structure import nanotube
>>> cnt1 = nanotube(6, 0, length=4)
>>> cnt2 = nanotube(3, 3, length=6, bond=1.4, symbol='Si')
|cnt1| |cnt2|
.. |cnt1| image:: cnt1.png
.. |cnt2| image:: cnt2.png
.. _nanoribbons-section:
Graphene nanoribbons
====================
.. autofunction:: graphene_nanoribbon
examples:
>>> from ase.structure import graphene_nanoribbon
>>> gnr1 = graphene_nanoribbon(3, 4, type='armchair', saturated=True)
>>> gnr2 = graphene_nanoribbon(2, 6, type='zigzag', saturated=True,
>>> C_H=1.1, C_C=1.4, vacuum=6.0,
>>> magnetic=True, initial_mag=1.12)
|gnr1| |gnr2|
.. |gnr1| image:: gnr1.png
.. |gnr2| image:: gnr2.png
|