Name: Halide_Double_Perovskite_Octahedral_Tilting Extended ID: Halide_Double_Perovskite_Octahedral_Tilting__Baskurt-Fransson-Lindvik-Erhart-Wiktor__DS_zqofv7mcsq1v_0 Description: DFT reference structures used to train neuroevolution potentials (NEP) for a study disentangling lone-pair chemistry and geometric effects in the octahedral tilting of halide double perovskites. The dataset contains the training configurations (with energies, forces, and stresses) for three representative compounds: Cs2AgAlBr6, Cs2AgBiBr6, and Cs2InBiBr6. Reference calculations used VASP with the SCAN+rVV10 meta-GGA functional (BPARAM=15.7, CPARAM=0.0093), a 520 eV plane-wave cutoff, Gaussian smearing (SIGMA=0.1 eV), and Gamma-centered Brillouin-zone sampling (KSPACING=0.25). Configuration sets group the structures by compound. Authors: Mehmet Baskurt Erik Fransson Madeleine Lindvik Paul Erhart Julia Wiktor DOI: None Calculated Property Types: atomic_forces cauchy_stress energy Elements: Ag (6.88%) Al (1.65%) Bi (8.35%) Br (60.0%) Cs (20.0%) In (3.12%) Methods: DFT-SCAN+rVV10 Software: VASP Number of Configurations: 1,389 Number of Atoms: 89,760 Publication Link: https://doi.org/10.48550/arXiv.2605.19414 Data Source Link: https://doi.org/10.5281/zenodo.18841767 Other Links: https://arxiv.org/abs/2605.19414