Data for "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x"
type: Dataset
distribution: Landing page for the dataset
description: 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
modified: 2026-04-16T00:00:00Z
issued: 2026-04-09T00:00:00Z
publisher: Chalmers University of Technology
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Fransson, Erik
    type: Agent
    account: https://orcid.org/0000-0001-5262-3339
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Kayastha, Prakriti
    type: Agent
    account: https://orcid.org/0000-0002-4852-6445
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Whalley, Lucy
    type: Agent
    account: https://orcid.org/0000-0002-2992-9871
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Erhart, Paul
    type: Agent
    account: https://orcid.org/0000-0002-2516-6061
    type: PrivateIndividual(s)

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: Data for "Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZrS3xSe3–3x"
availability: stable

Chalmers University of Technology
type: Agent
name: Chalmers tekniska högskola @sv
type: Academia-ScientificOrganisation
source: 040wg7k59