This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• Structures-IdealUnitCell.zip: The archive includes the .cif file of 21 materials calculated in the paper referenced below. Those atomic structures are achieved from experiments.
• Structures-ZPR:T.zip: The archive compiles the atomic configuration of the ideal structures and the two kinds of displaced structures accounting for zero-point renormalisation (ZPR) and ZPR+T. The atomic position of the ideal structures were fully relaxed at the PBE level by the code of CP2K, and the lattice constants were fixed by the experimental values. The displaced structures are generated by the special displacement method.
• Vibrations.zip: The archive includes the vibration calculations for each materials, produced the results of eigenmodes and eigenfrequencies. They are carried out from the code of CP2K.
• SpecialDisplacementMethod-SDM.zip: This archive provides the python script for generating the single distorted configuration at the finite temperature through the special displacement method (SDM). The script reads the .mol file obtained through vibration calculations based on CP2K code. In the script, the line marked by "!!!Change" needs to be modified according to your material systems.