Published February 12, 2019 | Version v0.5
Software Open

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

Creators

  • 1. Nano and Molecular Systems Research Unit, Faculty of Science, P. O. Box 3000, FIN-90041, University of Oulu, Finland
  • 2. Department of Physics, University of Central Florida, Orlando, FL 32816, USA.
  • 3. Department of Physics, University of Central Florida, Orlando, FL 32816, USA. Department of Applied Physics, Aalto University, Aalto, Finland.

Description

This repository contains dataset and related code used in Posysaev, S., Miroshnichenko, O., Alatalo, M., Le, D. & Rahman, T. S. Oxidation states of binary oxides from data analytics of the electronic structure. Comput. Mater. Sci. 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.

  • Requirements: pandas, requests, re, matplotlib, mendeleev.
  • How to use: 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.

Files

Posysaev/BADERvsOS-v0.5.zip

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Additional details

Related works

Is cited by
10.1016/j.commatsci.2019.01.046 (DOI)
Is supplement to
https://github.com/Posysaev/BADERvsOS/tree/v0.5 (URL)