Electronic and optical properties of computationally Predicted Na-K-Sb crystals

This is the dataset for the identically-named paper "Electronic and optical properties of computationally predicted Na-K-Sb crystals". This dataset contains output files from exciting for the two considered polymorphs: hexagonal Na2KSb (hNa2KSb.zip) and cubic NaK2Sb (cNaK2Sb.zip). Inside each zip file contains: INFO.OUT, INFOXS.OUT, GW_INFO.OUT, INFO_SCR.OUT Lattice-optimised input.xml files for both crystals BAND_Sxx_Ayyyy.OUT files for projected bandstructures PDOS_Sxx_Ayyyy.OUT files for projected density of states BAND.OUT, BANDLINES.OUT, BAND-QP.OUT, IDOS.OUT and TDOS/TDOS-QP.OUT for DOS EFERMI.OUT and EIGVAL.OUT EPSILON files from the dielectric tensor with/without the TDA and IQPA EXCITON files from the dielectric tensor with/without the TDA and IQPA KPATH files for considered excitons with the TDA