def h2_structure(aiida_profile, db_test_app):
a = 10
cell = ((a, 0., 0.), (0., a, 0.), (0., 0., a))
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols=["H"])
s.append_atom(position=(a / 2, a / 2, a / 2), symbols=["H"])
s.label = "h2"
return s
def get_x2_structure(x):
"""Return a O2 molecule in a box"""
a = 10
cell = ((a, 0., 0.), (0., a, 0.), (0., 0., a))
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols=[x])
s.append_atom(position=(1.4, 0., 0.), symbols=[x])
s.label = "O2"
return s
def get_sto_structure():
"""Return a STO structure"""
a = 3.905
cell = ((a, 0., 0.), (0., a, 0.), (0., 0., a))
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols=["Sr"])
s.append_atom(position=(a / 2, a / 2, a / 2), symbols=["Ti"])
s.append_atom(position=(a / 2, a / 2, 0.), symbols=["O"])
s.append_atom(position=(a / 2, 0., a / 2), symbols=["O"])
s.append_atom(position=(0., a / 2, a / 2), symbols=["O"])
s.label = "STO"
return s
def get_STO_structure():
"""Return a STO structure"""
from aiida.plugins import DataFactory
a = 3.905
cell = ((a, 0., 0.), (0., a, 0.), (0., 0., a))
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.), symbols=["Sr"])
s.append_atom(position=(a / 2, a / 2, a / 2), symbols=["Ti"])
s.append_atom(position=(a / 2, a / 2, 0.), symbols=["O"])
s.append_atom(position=(a / 2, 0., a / 2), symbols=["O"])
s.append_atom(position=(0., a / 2, a / 2), symbols=["O"])
s.label = "STO"
return s
def get_mixture_cell():
"""Return a STO structure"""
a = 3.905
cell = ((a, 0., 0.), (0., a, 0.), (0., 0., a))
s = StructureData(cell=cell)
s.append_atom(position=(0., 0., 0.),
symbols=["Sr", "Ti"],
weights=(0.5, 0.5),
name='SrTi')
s.append_atom(position=(a / 2, a / 2, a / 2), symbols=["Ti"])
s.append_atom(position=(a / 2, a / 2, 0.), symbols=["O"])
s.append_atom(position=(a / 2, 0., a / 2), symbols=["O"], name='O1')
s.append_atom(position=(0., a / 2, a / 2), symbols=["O"], name='O2')
s.label = "STO"
return s
