Introduction

This script facilitates the convertion of MD trajectories (produced by GPUMD) into one unitcell structure. One can see the Atomic distributions from MD as NSR National Science Review 11 nwae216 (2024).

Input Files

Prepare two input files (inp.dat and dump.xyz):

1. inp.dat: Some basic information about the size of supercell, number of atomic type, and so on.
2. dump.xyz: MD trajectories.

An example, inp.dat and dump.xyz of Cs3Bi2I6Cl3, is provided with all necessary files.