Dataset for "Polaron-Driven Switching of Octupolar Order in Doped 5d$^2$ Double Perovskite"

The dataset contains input/output files for Ba2CaOsO6 (\delta = 0), Ba2Ca0.875Na0.125OsO6 (\delta = 0.125) with virtual crystal approximation (with and without spin-orbit coupling) and with chemical doping. More specifically, the folder contains: DFT+HI (density functional theory + dynamical mean field theory in Hubbard-I approximation) - Input filesConverged case.h5 files can be provided upon requestComputed with Wien2k v.13 + TRIQS v 3.0 IEI (Intersite Exchange Interaction) calculation - Input/Output filesComputed with MagInt. For MagInt usage please refer to https://maginteract.github.io/MagInt/index.html MF (Mean Field) calculation - Input/Output filesComputed with an in-house module of McPhaseFor McPhase usage please refer to https://mcphase.github.io/webpage/ DFT+U (constrained occupation matrix DFT+U calculation) - Input files