pymatgen.core.ion module¶

class Ion(composition, charge=0.0, properties=None)[source]¶

Bases: monty.json.MSONable

Basic ion object. It is just a Composition object with an additional variable to store charge. The net charge can either be represented as Mn++, or Mn+2, or Mn[2+]. Note the order of the sign and magnitude in each representation.

Flexible Ion construction, similar to Composition. For more information, please see pymatgen.core.Composition

alphabetical_formula¶: Returns a reduced formula string with appended charge

anonymized_formula¶: An anonymized formula. Appends charge to the end of anonymized composition

as_dict()[source]¶

Returns:	dict with composition, as well as charge

charge¶: Charge of the ion

composition¶: Return composition object

formula¶: Returns a formula string, with elements sorted by electronegativity, e.g., Li4 Fe4 P4 O16.

classmethod from_dict(d)[source]¶

Generates an ion object from a dict created by as_dict().

Parameters:	d – {symbol: amount} dict.

static from_formula(formula)[source]¶

reduced_formula¶: Returns a reduced formula string with appended charge.

to_reduced_dict¶: Returns – dict with element symbol and reduced amount e.g., {“Fe”: 2.0, “O”:3.0}.