E0199

Non-Organic Structural Data and Materials Design. Vicky Lynn Karen and John R. Rumble, Jr., National Institute of Standards and Technology

NIST's crystallographic databases and software products are used by academic and industrial communities in analysis, in the prediction of materials properties, and in the design of new chemicals and materials. Through the establishment of new international partnerships, NIST has extended its crystallographic data program to provide evaluated full structural crystallographic data for non-organic materials. The Data Center activities are directed toward maintaining and evaluating the existing collections of data, as well as developing products to disseminate these data in computerized formats to the benefits of researchers and developers worldwide. With today's rapid technological progress, use of a modern database management system is critical as it provides a flexible and expandable foundation for both standalone and online data products. Forthcoming products will include the delivery of data items in standard format, characterization of materials based on lattice and chemistry search modules, and 3-dimensional visualization of non-organic structures. Internet access to crystallographic data will open the way to further advances in materials design as scientists investigate, predict and modify crystal structures and solid-state properties, and create new modules for intelligent access of crystallographic data. The NIST Standard Reference Data Program currently offers over 50 evaluated scientific data collections as electronic databases. Selective cross-linking of the crystallographic data with other database systems is one important step in realizing the potential envisioned by today's materials designer.