This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calculation of densities from DFT, viscosity and velocity profiles from entropy scaling and for the recreation of all figures in the publication.

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - Project Number 327154368 - SFB 1313. We thank the German Research Foundation (DFG) for supporting this work by funding EXC 2075/1 - 390740016 under Gemany's Excellence Strategy. We acknowledge support by the Stuttgart Center for Simulation Science (SimTech). The authors acknowledge support by the state of Baden-Württemberg through bwHPC.