Li6PS5X Argyrodites: AIMD Simulation Inputs and Outputs

Input and output files for Ab Initio Molecular Dynamics simulations of Li6PS5X (X=I, Cl) argyrodite materials, as described in the associated research article. The dataset includes VASP input files and outputs for full AIMD runs and for derived inherent structure trajectory calculations. It was created by Benjamin J. Morgan of the University of Bath.

Use Cases

• Training machine learning potentials based on AIMD trajectory data.
• Analyzing lithium diffusion pathways using the provided inherent structure trajectories.
• Benchmarking computational chemistry methods against the published VASP simulation outputs.
• Studying the effect of anion disorder on ionic conductivity in argyrodite materials.

Strengths

• Includes both raw simulation trajectories and derived 'inherent structure trajectories' for analysis.
• Provides the full set of VASP input files (INCAR, KPOINTS, POSCAR, POTCAR.spec) enabling reproducibility.

Limitations

• Row count and dataset size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred from the VASP file formats.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Bath

Collection Method

Generated from Ab Initio Molecular Dynamics (AIMD) simulations using VASP.