structurescrystal

Structurescrystal is a term used in crystallography and materials informatics to describe a data representation that encodes the essential information about a crystalline material's structure. In practice, it is a modular concept intended to support storage, exchange, and analysis of crystal-structure data across tools and workflows.

A structurescrystal model typically includes the lattice description (lattice parameters or a unit-cell matrix), the space group, and the basis or asymmetric unit containing fractional atomic coordinates, element types, and site occupancies. Optional fields may cover thermal displacement parameters, magnetic moments, and provenance metadata.

CIF (Crystallographic Information File) is the de facto standard format for exchanging crystal-structure data, and many software packages implement a structurescrystal-like representation using CIF, JSON, XML, or custom schemas. Compatibility with established formats is common to enable interoperability.

Applications include structure prediction, X-ray and neutron diffraction analysis, materials databases, and computational simulations such as density functional theory and molecular dynamics. Operations supported by structurescrystal models include symmetry reduction, coordinate transformations, structure comparison, and data validation.

The term is not universally standardized; definitions vary by software and community. When using or implementing a structurescrystal model, it is important to document conventions for units, coordinate systems, labeling, and symmetry handling to ensure consistent interpretation.