How do phase diagram results be derived?

Materials Project
2

Hi @hyqwithwjt99800,

A slight modification to your approach should get you close to where you want to be to match the phase diagram app on MP.

from mp_api.client import MPRester
from pymatgen.analysis.phase_diagram import PhaseDiagram, PDPlotter
from pymatgen.entries.computed_entries import ComputedEntry
# new import
from pymatgen.entries.computed_entries import GibbsComputedStructureEntry


api_key = “api-key”
chemsys = [“Li”, “Fe”, “O”]
temperature = 1200

with MPRester(api_key) as mpr:
    entries = mpr.get_entries_in_chemsys(chemsys)

# new code - choose whether or not you want to shadow the entries
# returned by the api
entries = GibbsComputedStructureEntry.from_entries(
    entries, temp=temperature
)

pd = PhaseDiagram(entries)
plotter = PDPlotter(pd)
plotter.show()
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