See also
The G2-database of common molecules is available:
Create formula base on data. If data is None assume G2 set. kwargs currently not used.
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()
Creating bulk systems.
Crystal structure and lattice constant(s) will be guessed if not provided.
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]])
examples:
>>> from ase.structure import nanotube
>>> cnt1 = nanotube(6, 0, length=4)
>>> cnt2 = nanotube(3, 3, length=6, bond=1.4, symbol='Si')
Create a graphene nanoribbon.
Creates a graphene nanoribbon in the x-z plane, with the nanoribbon running along the z axis.
Parameters:
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)