The dataset and procure of Ba3SbBr3

Castep code and procedure for data calculation:

Load the structure of the material manually. Then make a crystal structure using the following steps :New-3D atomistic document-build -build crystal-lattice parameter-space group-ok-add atoms.

Next, I head to the "Tasks" panel and select the "Geometry Optimization" module to ensure the structure is optimized and at its minimum energy configuration. I chose the GGA PBE functional and Ultrasoft pseudopotential for the optimization. Click on optimized structure-Modules -Castep-calculation-Geometry optimization-Select XC functionals-more-cell optimization-full -Electronic- select pseudopotential-more-cutoff energy-800eV-K point-roperties-uncheck all-run-output file.

Varying Cuttoff energy and K-point, we find a suitable geometry-optimized structure for property analysis.                   For properties run: Click on optimized structure-Modules -Properties-Band structure -Density of states-optical properties-run.   For visualization: Click on output file- Modules -Castep-Analysis-then select Band structure/DOS/optical -view

Mechanical properties calculation: Click on optimized structure-Module -Castep-calculation-then select Elastic constants-run. For visualization:Click on output file- Module -Castep-Analysis-then select Elastic constants-calculate.

Finally, I save the results and document all the parameter values used in my study for preparing the manuscript and future reference.