Dataset associated with S. Chakraborty Defect-State-Driven Local Exchange Inversion in CrI3 via N‑Heterocyclic Carbene Chemisorption
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资源简介：
Density functional theory calculations: TXT files with input/output of QuantumESPRESSO (pw.x) and pseudopotentials.
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Zenodo创建时间：
2026-05-07
