Simulation data for compact ion-pair aggregate electrolyte

- AIMDThe AIMD snapshot (in VASP format) for Fig. 5 and Supplementary Fig. 49<br>- cmdThe 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 4Fig. 47- pDOSThe snapshot of density functional theory (DFT) pDOS analysis for Supplementary Fig. 47, Supplementary Fig.48<br>The DFT calculations are carried out using VASP 5.4.4.The cMD simulations are carried out using Gromacs 2020.3.