DFT-computed datasets for cation ordering in double perovskites

This repository has datasets on cation ordering of double perovskites, computed using density functional theory. The README.md file gives descriptions of each of the datasets available via this repository.Github link: https://github.com/aghosh92/Cation-Ordering-ML This effort (machine learning) is based upon work supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences Data, Artificial Intelligence and Machine Learning at DOE Scientific User Facilities (A.G.). Part of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. A.G. acknowledges Dr. Sergei V. Kalinin (ORNL) and Dr. Maxim Ziatdinov (ORNL) for introduction to causal modeling. S.G. acknowledges DST-SERB Core Research Grant File No. CRG/2018/001728 for funding. G.P. and S.G. thank High Performance Computing Center, SRM IST KTR for providing the computational facility