def __init__(self, symbol): self.__symbol = symbol bond_length = {'O': 1.21}[symbol] atoms = Atoms(symbol*2, positions=[[0,-bond_length/2., 0], [0, bond_length/2., 0]], cell=(10, 10, 10+bond_length) ) atoms.set_initial_magnetic_moments([1,1]) Molecule.__init__(self, atoms)