Oxidation states of binary oxides from data analytics of the electronic structure

This repository contains dataset and related code used in Posysaev, S., Miroshnichenko, O., Alatalo, M., Le, D. &amp; Rahman, T. S. Oxidation states of binary oxides from data analytics of the electronic structure. <em>Comput. Mater. Sci.</em> 161, 403–414 (2019) https://doi.org/10.1016/j.commatsci.2019.01.046.

Full_for_SV_and_MV.csv: The dataset used in this paper. It was generated from AFLOW in May 2017.

quick_check.py: Explore trend between Bader charges and oxidation states for binaries with AFLOW database and Python.

<em>Requirements</em>: pandas, requests, re, matplotlib, mendeleev.<em>How to use</em>: a path to save data and desired anion and cation need to be specified in the code.

An updated version may be also available on GitHub.