From df60edf6e4042ca9042b1e7662b090f84e3b937b Mon Sep 17 00:00:00 2001 From: Matthew Horton Date: Fri, 18 Feb 2022 13:20:20 -0800 Subject: [PATCH] Use reference solids to construct the ion reference phase diagram --- src/mp_api/client.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/mp_api/client.py b/src/mp_api/client.py index 76994e6f..d74b93d2 100644 --- a/src/mp_api/client.py +++ b/src/mp_api/client.py @@ -490,7 +490,7 @@ def get_pourbaix_entries( ion_data = self.get_ion_reference_data_for_chemsys(chemsys) # build the PhaseDiagram for get_ion_entries - ion_ref_comps = [Ion.from_formula(d["formula"]).composition for d in ion_data] + ion_ref_comps = [Ion.from_formula(d["data"]["RefSolid"]).composition for d in ion_data] ion_ref_elts = list( itertools.chain.from_iterable(i.elements for i in ion_ref_comps) )