Simulation data for compact ion-pair aggregate electrolyte

- AIMD

The AIMD snapshot (in VASP format) for Fig. 5 and Supplementary Fig. 49

- cmd

The classical molecular dynamic (cMD) simulation input files (in Gromacs formation for) Fig. 4a-d, Supplementary Fig.33，Fig.34，Fig.36，Fig.41, Fig.45, Fig.46, Supplementary Table 4

Fig. 47

- pDOS

The snapshot of density functional theory (DFT) pDOS analysis for Supplementary Fig. 47, Supplementary Fig.48

The DFT calculations are carried out using VASP 5.4.4.

The cMD simulations are carried out using Gromacs 2020.3.