get_reduced_formula
Full name: ase2sprkkr.asr.structureinfo.get_reduced_formula
- ase2sprkkr.asr.structureinfo.get_reduced_formula(formula, stoichiometry=False)[source]
Get reduced formula from formula.
Returns the reduced formula corresponding to a chemical formula, in the same order as the original formula E.g. Cu2S4 -> CuS2
- Parameters:
formula (str)
stoichiometry (bool) – If True, return the stoichiometry ignoring the elements appearing in the formula, so for example “AB2” rather than “MoS2”
- Return type:
A string containing the reduced formula.