def get_struct(s=9.3 / 2.0):
"""Get a structure for silicon"""
a123 = np.array([[1, 1, 0], [1, 0, 1], [0, 1, 1]
]) * s # silicon lattice vectors
atoms = [["Pb", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
def get_struct(s=2.7):
"""Get a structure for Fe"""
a123 = np.array([[1, 1, -1], [1, -1, 1], [-1, 1, 1]
]) * s # lattice vectors
atoms = [["Fe", [0., 0., 0.]]] # first atom
st = structure.create_structure(a123, atoms) # create structure
return st
def get_struct(s=4.5): """Get a structure for silicon""" a123 = np.array([[1,1,0],[1,0,1],[0,1,1]])*s # silicon lattice vectors atoms = [["Si",[0.,0.,0.]]] # first atom atoms += [["Si",[0.25,0.25,0.25]]] # second atom st = structure.create_structure(a123,atoms) # create structure return st
