2026-10-13 https://api.researchdata.se/oai-pmh

oai:researchdata.se:doi-10-5281-zenodo-19483980/0 2026-04-16 subject:ssif:103 subject:ssif:1 principal:slug:chalmers-university-of-technology

info:eu-repo/semantics/other http://purl.org/dc/dcmitype/Dataset https://doi.org/10.5281/zenodo.19483980 Data for "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x" https://orcid.org/0000-0001-5262-3339 https://orcid.org/0000-0002-4852-6445 https://orcid.org/0000-0002-2992-9871 https://orcid.org/0000-0002-2516-6061 Physical Sciences Fysik 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 info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/ Chalmers University of Technology Chalmers tekniska högskola 2026-04-09T00:00:00Z