Data for "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x" doi-10-5281-zenodo-19483980-0 https://doi.org/10.5281/zenodo.19483980 Swedish National Data Service Svensk nationell datatjänst Landing page Data for "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x" doi-10-5281-zenodo-19483980-0 https://doi.org/10.5281/zenodo.19483980 Fransson, Erik Whalley, Lucy Erhart, Paul Swedish National Data Service Svensk nationell datatjänst Landing page This record contains data supporting the paper "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x. nep.txt – neuroevolution potential (NEP) model in a format that is compatible with, e.g., GPUMD or calorine train.xyz – reference dataset generated using density functional theory (DFT) calculations used for training the neuroevolution potential (NEP) model control.in – example input file for FHIaims used for generating the density functional theory (DFT) reference data PBE-*.db – database in SQLite format readable by ase containing dielectric function data generated by density functional theory (DFT) calculations carried out using VASP PBE-composition.db – data for snapshots from molecular dynamics (MD) simulations at 300 K based on the NEP model; the configurations span the entire composition range (x=0...1) PBE-Pnma-S0.33.db – data for snapshots from MD and Monte Carlo-MD hybrid simulations at 100, 200, and 300 K based on the NEP model; the configurations are restricted to 33% S Access to data through an external actor. Data are freely accessible. Åtkomst till data via extern aktör. Data är fritt tillgängliga. openAccess