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