Data and code for: Separating global symmetry and local octahedral distortion in Rashba spin textures of chiral two-dimensional hybrid perovskites

Processed data and post-processing code for the article Separating global symmetry and local octahedral distortion in Rashba spin textures of chiral two-dimensional hybrid perovskites (RSC Advances, DOI 10.1039/D6RA07234H). Contents. 85 files under Chiral-Perovskite-Rashba-v1.0.0/: nine relaxed structures (CONTCAR for S, R, Rac, 2BrMBA, 3ClMBA, 3FMBA, 3IMBA, 4BrMBA and MBA) plus six POSCAR models (symmetrised S and Rac, inversion-generated R*, screening-R, and the two frozen static-SOC inputs); the analysis, statistics and plotting scripts; descriptor and Rashba-parameter CSVs; the frozen merged band and spin inputs for S, R* and Rac on the wide grid and the Gamma-X line, with their k-point maps and validation JSONs; the ENCUT-600 and k-mesh sensitivity result sets; nine spin-texture arrays, five per-system spin-texture CSVs and the layer-projected spin CSV; and Figure 6 regenerated from this archive. Licensing. Source code is MIT-licensed (LICENSE); data and documentation are CC BY 4.0 (LICENSE-DATA). Integrity. sha256sum -c MANIFEST_SHA256.txt verifies 84 declared files by SHA-256 (the manifest itself is the 85th). Whole-file hashes depend on line endings; the shipped results file carries CRLF as produced on Windows. See README.md. Reproduction. python code/reproduce_final_m6_statistics.py (no arguments) recomputes the Figure 6 / SI statistics from the shipped CSVs. python code/final_c2_analysis.py --main-root processed_data/main --supplement-root processed_data/supplement --output-root <dir> writes a final_c2_results.json whose whole-file SHA-256 is identical to the one shipped here (7c97fca1bf821482764f79173c1f6b0cc25f45e6b7701c4baf28ecb9ae58ee2f, 27,472 B), verified on 17 October 2026 with Python 3.13.5, numpy 2.5.3 and scipy 1.18.0. Not included. POTCAR files, because the VASP licence does not permit redistribution. (The INCAR / KPOINTS input sets referred to here are supplied from version 1.1.0 onwards, in raw_vasp_*.tar.xz.) Version 1.1.0. This version adds the raw VASP input and output files upstream of the processed layer, as requested during proof correction: seven .tar.xz archives (10,705 files, 7.52 GiB) covering the structure-optimisation, self-consistent SOC, non-self-consistent band and spin-texture stages for the nine screening systems, together with the production low-k chain for S, R* and Rac, the ENCUT and k-mesh sensitivity series, and the symmetry-preserving polish runs. Contents, exclusions and the per-archive integrity checks are set out in README_raw_vasp.md in this record; SHA-256 checksums of every archive are in MANIFEST_SHA256_v1.1.0.txt and MD5 checksums in MANIFEST_MD5_v1.1.0.txt. Excluded: POTCAR files (VASP licence) and restart/scratch artefacts (WAVECAR, CHG, PCDAT), on which no reported result depends. The v1.0.0 archive is unchanged and remains downloadable from this record.