NIST crystallographic databases for research and analysis

Abstract

The NIST Crystal and Electron Diffraction Data Center builds a comprehensive database with evaluated chemical, physical, and crystallographic information on all types of well-characterized substances. The data are evaluated and standardized by specially designed computer programs as well as by experts in the field. From its master database, the Data Center produces NIST Crystal Data and an Electron Diffraction Database with over 220 000 and 81 000 entries, respectively. These distribution databases are made available to the scientific community via CD-ROM, scientific instruments and online systems. In addition, the Data Center has developed theory and software that can be used for establishing all types of lattice relationships, for the determination of symmetry, for the identification of unknowns using lattice matching techniques, and for data evaluation.