Crystallographic Structure Datasets for Experimental Ionic Conductivity Prediction of Solid-State-Electrolyte

This dataset of structural files was employed for training the machine learning models developed to predict the ionic conductivity of solid-state electrolytes. A total of 156 CIFs were generated using the USPEX software via a genetic algorithm and subsequently included after structural relaxation. 321 CIFs were collected from the OBELiX dataset (Open solid Battery Electrolytes with Li: an eXperimental dataset), and 26 CIFs were obtained from the Materials Project (MP) and the Open Quantum Materials Database (OQMD). Dataset Files Classification USPEX_* : Generated by USPEX (N=156) MP_* : Collected from Materials Project (MP) and Open Quantum Materials Database (OQMD) (N=26) OBELiX_* : Downloaded from OBELiX dataset (N=321) all_cif_data.xlsx : All information of .cif files.