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.xBaSbI3.scf.out/Sr3SbI3.scf.out/Ca3SbI3.scf.out4. Then we have run the nscf file by using the command: pw.xBaSbI3.nscf.out/Sr3SbI3.nscf.out/Ca3SbI3.nscf.out5. Then we have run the bands file by using the command: bands.xBaSbI3.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.xBaSbI3.pdos.out/Sr3SbI3.pdos.out/Ca3SbI3.pdos.out7. Then we have run the eps file by using the command: epsilon.xBaSbI3.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.