Amorphous Niobium Oxide Structures Calculated from First Principles

Fifteen different amorphous niobium oxide structures are contained in this dataset. Nine structures have Nb2O5 stoichiometry, while six are defect structures with oxygen or niobium vacancies or interstitials. The dataset was created by Thomas F. Harrelson of Lawrence Berkeley National Laboratory using ab-initio molecular dynamics and geometry optimization.

Use Cases

• Training machine learning potentials for amorphous niobium oxide based on the provided atomic structures.
• Benchmarking density functional theory calculations against the provided reference structures.
• Studying the structural impact of point defects like oxygen vacancies in amorphous oxides.
• Analyzing the relationship between stoichiometry and atomic arrangement in amorphous materials.

Strengths

• Contains fifteen distinct atomic structures, providing a basis for comparative analysis.
• Includes six defect structures with specific, well-documented vacancy and interstitial types.
• Structures are provided in the standardized VASP POSCAR file format.

Limitations

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

Provenance

Source

Lawrence Berkeley National Laboratory

Collection Method

Generated via ab-initio molecular dynamics at 5000 K and subsequent geometry optimization.