pwtools.crys.Structure.get_order

Structure.get_order()

Dict which maps symbols_unique to numbers, starting at 1.

{'Al': 1, 'N':2, 'O': 3, 'Si': 4} for symbols=['Al']*5 + ['N']*5 + ['O']*10 + ['Si']*20. Can be used in mapping a atom “type” number to a symbol (e.g. in LAMMPS).