This dataset contains all essential data for reproducing the main results in our manuscript.

1) code.zip
    - Fortran90 source files related to q2r and matdyn executables in Quantum ESPRESSO (QE) distribution (only those modifiled by
      us are provided), which have implemented our methods for calculating elastic constants and bending rigidities presented in 
      the manuscript. The treatment of long-range multipolar interactions up to octupole terms is also implemented and provided
      in rigid.f90 file. Those were developed based on developing branch of QE (accessed on 2024-08-29) and make sure you are 
      using the correct version if you want to use these codes. To compile, please copy these source files into the PHonon directory 
      of QE, i.e. 'q-e/PHonon/PH'.
    - multipole.py, a Python script for automatic extraction of multipole tensors from charge density response calculations. The 
      script implements a command-line interface that allows users specify input settings. The supported input parameters can be found
      via the command `python multipole.py -h`. An example of how to run this script can be found in the QE distribution at the directory 
      'q-e/test-suite/ph_multipole'.

2) data.zip
    In this zip, there are two types of folders: pseudopotentials and calculated results for each material stuided in the manuscript.

    - pseudopotentials
        All pseudopotentials used in this study. They come from Pseudo Dojo and SG15 ONCV Potentials.
    
    - [Material Name]
        Each of this folder contains the following two directories:
        - elastic
            The calculated elastic properties using different supercells and at different
            levels of long-range multipolar interactions.
        - phonons
            Fully optimized crystal structures, multipole and dielectric tensors, dynamical matrices
            from DFPT using different q-point grid, charge density and potential response to a phonon
            perturbation used for multipole and dielectric fittings, and phonon dispersions.