Dataset for "Interplay of superexchange and vibronic effects in the hidden order of Ba2⁢MgReO6 from first principles"

The dataset contains input/output files for the 1. DFT calculation of the Equation of State (EOS) in VASP 2. Elastic Couplings from phonons (phonopy+VASP+ElastiCouplings) at different pressures 3. Intersite Exchange Interaction (IEI) within the Force-Theorem in Hubbard-I method (Wien2k+TRIQS+MagInt) for different pressures 4. Calculation of Jahn-Teller couplings in DFT+HI (Wien2k+TRIQS) 5. Calculation of mean field solutions with vibronic couplings (McPhase)