SIESTA input and output files for 24-Na-based perovskite compositions
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This dataset contains SIESTA input (.fdf) and output (.out) files used to compute the electronic band structures, density of states (DOS), projected density of states (PDOS), and optical properties of 24 sodium-based perovskite compositions in the solid state. All calculations were performed using identical computational parameters, enabling full reproducibility of the results.
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Zenodo创建时间：
2026-01-31
