Explore trend between Bader charges and oxidation states for binaries with AFLOW database and Python.
File 'Full_for_SV_and_MV.csv' includes final data set used in the article 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. You are welcome to read or download the article by April 23 2019 free of charge here https://authors.elsevier.com/c/1Yf~k3In-ul718.
quick_results.py can be used to analyze trends between OS and Bader charges.
aflowlib.py contains all needed functions, make sure it imported properly.
Needed libraries: pandas, requests, re, matplotlib, mendeleev, asyncio, nest_asyncio Note: asyncio library has been added. Asynchronous programming allows making multiple requests to AFLOWLIB server which allows receiving needed data much faster.
How to: In quick_results.py specify
- path to save data
- desired anion and cation. In the end, the graph will appear.
TODO:
- Analysis of mixed valence compounds
- And analysis of structures by calculating coordination numbers, cure from duplicates, make sure that each atom has anion-cation bond
- Calculation of oxidation states in mixed-valence compounds.
If you have any questions, please write to posysaev.sergey@gmail.com