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from ase.data import atomic_numbers, reference_states, chemical_symbols
def get_element_info(symbol, latticeconstant):
if isinstance(symbol, str):
atomic_number = atomic_numbers[symbol]
else:
atomic_number = symbol
symbol = chemical_symbols[atomic_number]
if latticeconstant is None:
if reference_states[atomic_number]['symmetry'] in ['fcc', 'bcc', 'sc']:
lattice_constant = reference_states[atomic_number]['a']
else:
raise NotImplementedError(
("Cannot guess lattice constant of a %s element." %
(reference_states[atomic_number]['symmetry'],)))
else:
if isinstance(latticeconstant, (int, float)):
lattice_constant = latticeconstant
else:
raise ValueError("Lattice constant must be of type int or float.")
return symbol, atomic_number, lattice_constant
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