Data for: "Octahedral Tilting in Halide Double Perovskites: Disentangling Lone-Pair Chemistry and Geometric Effects"
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资源简介：
This dataset contains relaxed DFT structures (SCAN+rVV10), a summary table of tilt energies/angles for 57 halide double perovskites, VASP INCAR files, the NEP potentials used for the finite-temperature simulations, and the ASE databases used to train the NEP potentials.
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Zenodo创建时间：
2026-03-10
