def __init__(
self,
symbol,
parameters=DEFAULT,
):
a = LATTICE_CONSTANTS = {'C': 3.567, 'Si':5.431, 'Ge': 5.658}[symbol]
atom1 = Atom(symbol, a*np.array([0,0,0]) )
atom2 = Atom(symbol, a*np.array([1,1,1])/(4.))
cell = np.array([[0,1,1],[1,0,1],[1,1,0]])*a/2.
atoms = Atoms([atom1, atom2], cell=cell, pbc=[True]*3)
self.__symbol = symbol
Crystal3D.__init__(self, atoms=atoms, parameters=parameters)
def __init__(
self,
material,
a=DEFAULT,
parameters=DEFAULT,
):
if a is DEFAULT:
a = {'W':3.16}[material]
atom = Atom(material, a*np.array([0,0,0]) )
cell = np.array([[-1,1,1],[1,-1,1],[1,1,-1]])*a/2.
atoms = Atoms([atom], cell=cell, pbc=[True]*3)
self.__a = a
Crystal3D.__init__(self, atoms=atoms)