Experimental and computational data from MoS-ion deposition on graphene

XYZ structures and trajectories for MoS-ions and molecules modeling, as well as the molecular dynamics at the level of Density Functional Theory.适用于钼硫离子（MoS-ions）与分子建模的XYZ结构及轨迹，以及基于密度泛函理论（Density Functional Theory）的分子动力学数据