Hi matminer users,
I try to find specific oxidation state of specific atom in any compound.
I have succeeded in creating a dataframe of oxidation states using CompositionToOxidComposition function,
but failed to filter only for a specific oxidation number of a specific atom.
I have made several attempts to do this:
Please give me a solution to this problem.
thank you.
I successed with the following code:
g_1 = [“Na”, “H”]
Sn_dict = {}
for cation in g_1:
criteria = {“elements”:{"$in":[cation],"$all":[“O”,“Sn”]},
“nelements”:3,
}
properties = [‘material_id’,‘pretty_formula’]
with MPRester(“API Code”) as mpr:
data = mpr.query(criteria=criteria, properties=properties)
df = pd.DataFrame(data)
df1 = StrToComposition().featurize_dataframe(df,‘pretty_formula’)
df2=CompositionToOxidComposition().featurize_dataframe(df1,‘composition’)
df2.to_csv(“conversion.csv”)
df3 = pd.read_csv(“conversion.csv”)
Sn_oxi = df3[df3[‘composition_oxid’].str.contains(‘Sn2+’)]
Sn_oxi_numb = Sn_oxi.shape[0]
Sn_dict1 = {cation: Sn_oxi_numb}
Sn_dict.update(Sn_dict1)
print(Sn_dict)
