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import pickle
import os

path_i = os.path.join("df_dft_calcs.pickle")
with open(path_i, "rb") as fle:
    df = pickle.load(fle)

# +
len(df)

df_iro2 = df[df["stoich"] == "AB2"]
df_iro3 = df[df["stoich"] == "AB3"]
