Crystal structure data and density functional theory calculations for Yb2Si2O7. The repository contains crystallographic information files (CIFs) and results from Phonopy code runs. Author William Riffe from the University of Virginia contributed this data, last updated on 2026-05-31.
Use Cases
- Reproduce phonon dispersion curves based on the provided crystal structure and calculation data.
- Calculate phonon density of states using the density functional theory results.
- Derive phonon dielectric functions from the repository's computational outputs.
Strengths
- Includes crystallographic information files (CIFs) for precise atomic structure.
- Contains data from density functional theory calculations, a standard computational method.
- Provides data from the Phonopy code for phonon property analysis.
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
Provenance
- Source
- University of Virginia (Libra Data) Harvested Dataverse
- Collection Method
- Likely generated from computational simulations and crystal structure analysis.
- Freshness
- Last updated 2026-05-31 06:10:07; freshness should be verified.