Dataset for "Flexible and efficient semi-empirical DFTB parameters for electronic structure prediction of 3D, 2D iodide perovskites and heterostructures"
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下载链接：
https://zenodo.org/record/14778740
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资源简介：
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
创建时间：
2025-01-31
