Data for "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x"

This record contains data supporting the paper "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS_3xSe_3–3x.

• 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