Mechanistic Origins of Structural Failure in Deeply Lithiated LixMoS2

This dataset provides atomic structures and ab initio molecular dynamics (aiMD) trajectories used to study phase stability and lithiation-induced structural degradation in Li-intercalated MoS2. It includes basin-hopping–optimized LixMoS2 structures (0 ≤ x ≤ 2.0) for the 2H, 1T, and 1T′ phases, along with aiMD trajectories of deeply lithiated 1T′-LixMoS2.本数据集提供了用于研究插锂二硫化钼（Li-intercalated MoS₂）中相稳定性与锂化诱导结构退化的原子结构及从头算分子动力学（ab initio molecular dynamics, aiMD）轨迹。数据集包含针对2H、1T及1T'晶相的、经盆地跳跃算法优化的LiₓMoS₂结构（0 ≤ x ≤ 2.0），同时还收录了深度插锂的1T'-LiₓMoS₂的aiMD轨迹。