W0253

Current Status of the Metals Database: CRYSTMET. Peter S. White, Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA, Corinne Bensimon, Eric J. Gabe and John R. Rodgers, Toth Information Systems Inc, 2045 Quincy Avenue, Ottawa, ON Canada and Yvon Le Page, National Research Council of Canada, Ottawa, ON, Canada

Originally developed by the National Research Council of Canada, the CRYSMET Database is now supported and is being actively developed by Toth Information Systems Inc. The database was originally available for online searching as part of the CISTI numerical databases. This paper will describe the contents of the database, its transfer to a relational database structure and software currently being developed for searching and analysis of results.

The CRYSTMET database consists of a number of records which contain bibliographic, structural and limited physical property information about each entry. About 50% of the current entries include atomic coordinates. This original data is arranged into two tables, one of which contains a single record for each entry and the other contains the atomic coordinate data. In the latter case there can be multiple records per entry, one for each atomic position. As these tables are indexed by entry ID code it is an extremely fast operation to retrieve the data once this is known.

The search program provides the user with a simple graphical interface to develop queries. The results of such queries are stored and logical operations can be performed on them without repeating the searches. A set of results can be "flipped" through with bibliographic and basic crystallographic information being presented not unlike a card index. A single entry can be examined in more detail, with analysis routines available to display graphic representations, computed powder patterns and derived geometric information etc. It will also be possible to examine the variation of properties for groups of entries.

Toth initially intends to distribute two databases, one containing structures and the other powder diffraction patterns, in the form of a CD-ROM, searchable with software for a PC running either Windows95 or NT. Future plans include Web searchable versions.