Hi everyone. I’m new here. I’m currently trying to convert the structure column obtained from matminer to .xyz file, and I don’t know if there’s a function available. df["structure] looks like below. And I want to write a file containing texts as follows: number_of_atoms atom1 x1 y1 z1 atom2 x2 y2 z2 atom3 x3 y3 z3 . . . and so on Is there a way to do that? Your help wou…

Hallo, I have to report that when using the Grand Potential data frame the behavior is opposite of what it is on the webpage “pymatgen.analysis.interface_reactions module — pymatgen 2022.7.25 documentation”. The behavior of reaction energy in eV/atom is different from kJ/mol. I have attached the csv file for a reaction. electro_Li15AlW(IO3)3_Li4Sn1S4_grand.csv (1.7 KB) …