Simulation data and codes for "Theory and Discovery of Electrides"

Simulation data and codes for "Theory and Discovery of Electrides", including: - [DFT_inputs.tar.gz] VASP inputs for Ca2N, Cs(crown-ether)2, Hf2Au, Na(Tripip222), Sr3CrN3 and hP4-Na. - [Electride_descriptor.tar.gz] Codes to generate electride figure of merit using the electron localization function and charge densities obtained via DFT calculations. - [High_throughput_screening.tar.gz] VASP inputs for high-throughput screening of electrides and results obtained using the electride descriptor, including location of the identified ELF maxima for each material, their associated ELF value and charge numbers. - [PAW_PP_WFC_proj.tar.gz] Codes to calculate projected band structures using PAW pseudo partial waves with VASP. - [Atomic_WFC_fit.tar.gz] Codes to perform linear combination of atomic orbitals of a crystal structure using atomic wavefunctions from VASP's PAW dataset (PBE version 5.4).