Hello, I’m a new user of pymatgen and I’m having some trouble with the phase diagram module, where, after generating a phase diagram object (‘pd3’ below), and getting the chemical potentials for a particular entry as below:
pd3.get_all_chempots(PDEntry(composition = 'Al45Ca10Cu45',energy = -0.2623).composition)
the output is given to me with condensed formulas, as below where the formula is given as Ca2(AlCu)9:
'Ca2(AlCu)9-Ca3Al8Cu9-Al3Cu7': {Element Ca: -0.005022591843711059, Element Al: -0.00423339276267246, Element Cu: -0.0004791883934912957}, ...
This is problematic, as I’m trying to read the compositional vertices of the 2D simplex from this output, and so I was wondering if there is a way to have the get_all_chempots function output the non-condensed formula.
Thank you for any help you can provide!