###############################
# This file is part of PyLaDa.
#
# Copyright (C) 2013 National Renewable Energy Lab
#
# PyLaDa is a high throughput computational platform for Physics. It aims to make it easier to submit
# large numbers of jobs on supercomputers. It provides a python interface to physical input, such as
# crystal structures, as well as to a number of DFT (VASP, CRYSTAL) and atomic potential programs. It
# is able to organise and launch computational jobs on PBS and SLURM.
#
# PyLaDa is free software: you can redistribute it and/or modify it under the terms of the GNU General
# Public License as published by the Free Software Foundation, either version 3 of the License, or (at
# your option) any later version.
#
# PyLaDa is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even
# the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General
# Public License for more details.
#
# You should have received a copy of the GNU General Public License along with PyLaDa. If not, see
# <http://www.gnu.org/licenses/>.
###############################
""" Defines binary lattices. """
__docformat__ = "restructuredtext en"
__all__ = ['rock_salt', 'zinc_blende', 'wurtzite']
[docs]def rock_salt():
""" rock_salt lattice """
from pylada.crystal import Structure
return Structure( 1, 0, 0,\
0, 1, 0,\
0, 0, 1,\
scale=1, name='Rock-Salt' )\
.add_atom(0, 0, 0, 'A')\
.add_atom(0.5, 0.5, 0.5, 'B')
[docs]def zinc_blende():
""" zinc_blende lattice """
from pylada.crystal import Structure
return Structure( 0, 0.5, 0.5,\
0.5, 0, 0.5,\
0.5, 0.5, 0,\
scale=1, name='Zinc-Blende' )\
.add_atom(0, 0, 0, 'A')\
.add_atom(0.25, 0.25, 0.25, 'B')
[docs]def wurtzite():
""" wurtzite lattice """
from pylada.crystal import Structure
return Structure( 0.5, 0.5, 0,\
-0.866025, 0.866025, 0,\
0, 0, 1,\
scale=1, name='Wurtzite' )\
.add_atom(0.5, 0.288675, 0, 'A')\
.add_atom(0.5, -0.288675, 0.5, 'A')\
.add_atom(0.5, 0.288675, 0.25, 'B')\
.add_atom(0.5, -0.288675, 0.75, 'B')