DFT Data for Inductive Effect in Superionic Conductors

Computational data and analysis supporting the paper 'Evidence for the existence of an inductive effect in superionic conductors.' Input and output files from VASP density functional theory calculations are included, along with scripts used to generate CSV files for figures. The dataset was created by Alexander G. Squires of the University of Bath.

Use Cases

• Reproduce DFT calculations for superionic conductors based on the provided VASP input/output files.
• Analyze the inductive effect in ionic conductors using the lightweight analysis scripts.
• Validate computational methods for materials science based on the published workflow.
• Generate plotting data for similar materials research based on the CSV file creation process.

Strengths

• Includes raw input and output files from VASP DFT calculations, providing a complete computational workflow.
• Contains analysis scripts used to produce the CSV files for figures in the associated publication.
• Dataset is associated with a specific, peer-reviewed scientific paper.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Last update date is unknown; freshness unverified.

Provenance

Source

University of Bath

Collection Method

Computational data generated using VASP density functional theory software.