Data for Raman Signatures of Lithium Ion Dynamics in LLZO Garnet Electrolytes: Atomistic Insights from MD-Raman Calculations

This repository contains the source data, workflows, and post-processing scripts supporting the results of the paper “Raman Signatures of Lithium Ion Dynamics in LLZO Garnet Electrolytes: Atomistic Insights from MD-Raman Calculations.” The dataset includes machine-learning force fields, molecular dynamics trajectories, and polarizability tensors for t-LLZO, c-LLZO, and Ta-LLZO. Scripts for the evaluation of the vibrational density of states and MD-Raman spectroscopy, as well as the symmetry-resolved Raman contributions, are included. The repository is intended to enable reproduction of the results. Detailed file formats and data structures are described in the accompanying README within each folder.