Data and Code of A3SbI3

We have used the Quantum Espresso software in Linux operating system for running all the code.1. By making a psedo file with the pseudopotential of Ba/Sr/Ca, Sb, and I. 2. Then we have coded the codes in appropriate manner. 3. Then we have run the scf file by using the command: pw.x<Ba3SbI3.scf.in/Sr3SbI3.scf.in/Ca3SbI3.scf.in>BaSbI3.scf.out/Sr3SbI3.scf.out/Ca3SbI3.scf.out4. Then we have run the nscf file by using the command: pw.x<Ba3SbI3.nscf.in/Sr3SbI3.nscf.in/Ca3SbI3.nscf.in>BaSbI3.nscf.out/Sr3SbI3.nscf.out/Ca3SbI3.nscf.out5. Then we have run the bands file by using the command: bands.x<Ba3SbI3.bands.in/Sr3SbI3.bnads.in/Ca3SbI3.bands.in>BaSbI3.bands.out/Sr3SbI3.bands.out/Ca3SbI3.bands.out and using plotband.x plot the bands fig in xmgrace.6. Then we have run the pdos file by using the command: projwfc.x<Ba3SbI3.pdos.in/Sr3SbI3.pdos.in/Ca3SbI3.pdos.in>BaSbI3.pdos.out/Sr3SbI3.pdos.out/Ca3SbI3.pdos.out7. Then we have run the eps file by using the command: epsilon.x<Ba3SbI3.eps.in/Sr3SbI3.eps.in/Ca3SbI3.eps.in>BaSbI3.eps.out/Sr3SbI3.eps.out/Ca3SbI3.eps.out After that we have get the values from SCAPS-1D software and plot the given the data on this file using Origin Pro 2018 software.