Research data for article: Theoretical prediction of novel Li–Ag(II)–F quantum magnets using evolutionary algorithms

Key computational data and parameters of the computations are given in the supplementary information (ESI) to paper.ESI file is included to this repository and contains:* computational methodology;* convergence of the total energy as a function of the plane-wave cutoff energy;* energy convergence with respect to k-point sampling;* dependence of the magnetic exchange constant (J) on the Hubbard (U) parameter;* magnetic configurations for investigated systems with the superexchange consatnt calculations;* electronic band structure, pDOS (plots) and calculated direct and indirect band gap for all systems;* phonon dispersion curves;* gamma-point phonons;Additional data availible in this repository are:* Output data for key findings -(OUTCAR files + DOSCAR files for pDOS and FORCE-SET files for phonon dispersion);* Cif files for optimised structures;