Mechanistic Origins of Structural Failure in Deeply Lithiated LixMoS2
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资源简介：
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.
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Zenodo创建时间：
2026-02-13
