Data on the paper "Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate"

This repository contains the data corresponding to the paper "Entropic stabilization of a structurally tolerant phase: The ionic phase of lithium alanate". This paper can be found under the following link:

FUTURE LINK LOCATION

The file lialh4_machine_leaning_data_31000.extxyz contains the machine learning data set with reference calculations obtained with the VASP code and a SCAN functional. The 68000 structures obtained from the Minima Hopping on a NequiP potential is split into three files of about 23000 structures due to file size limitations.