Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
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This is the dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures". It contains: Slater Koster files Hierarchical Structured Data (HSD) format file for generating the Slater Koster files Spin constants STO coefficients and exponents
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Zenodo创建时间：
2025-01-31
