Electronegativity using pymatgen

Dear Users

I want to create a csv of all structures excluding the ionic crystals

I decide to use the simple algorithm based on electronegativity.

Is difference in the electronegativity of two bonding atoms is above 2.0 - the bond is ionic.

Can I obtain the electronegativity of the atoms using pymatgen?

Some complex structures have both covalent and ionic bonds. How do I classify these structures? Are they ionic structures?


Yes, you can:

from pymatgen.core.periodic_table import Element

your_element = Element("O")
your_element.X  # its electronegativity

This is documented here: pymatgen.core.periodic_table module — pymatgen 2022.9.21 documentation

Hope this helps!



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