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User Evaluation of Crystal Data Products and Services: Questionnaire Analysis and Impact National Bureau of Standards Library, E-01 Admin. Bidg. OCT 6 1981 O*^ .tr^-f Co -ii^& /^^ |\IBS TECHNICAL NOTE 1112 ^ ^^'^fAU Of U.S. DEPARTMENT OF COMMERCE/ National Bureau of Standards 30 5753 D. 11121 980 NATIONAL BUREAU OF STANDARDS The National Bureau of Standards' was established by an act ot Congress on March 3, 1901. The Bureau's overall goal is to strengthen and advance the Nation's science and technology and facilitate their effective application for public benefit. To this end, the Bureau conducts research and provides: (1) a basis for the Nation's physical measurement system, (2) scientific and technological services for industry and government, (3) a technical basis for equity in trade, and (4) technical services to promote public safety. The Bureau's technical work is per- formed by the National Measurement Laboratory, the National Engineering Laboratory, and the Institute for Computer Sciences and Technology. THE NATIONAL MEASUREMENT LABORATORY provides the national system of physical and chemical and materials measurement; coordinates the system with measurement systems of other nations and furnishes essential services leading to accurate and uniform physical and chemical measurement throughout the Nation's scientific community, industry, and commerce; conducts materials research leading to improved methods of measurement, standards, and data on the properties of materials needed by industry, commerce, educational institutions, and Government; provides advisory and research services to other Government agencies; develops, produces, and distributes Standard Reference Materials; and provides calibration services. The Laboratory consists of the following centers: Absolute Physical Quantities^ — Radiation Research — Thermodynamics and Molecular Science — Analytical Chemistry — Materials Science. THE NATIONAL ENGINEERING LABORATORY provides technology and technical ser- vices to the public and private sectors to address national needs and to solve national problems; conducts research in engineering and applied science in support of these efforts; builds and maintains competence in the necessary disciplines required to carry out this research and technical service; develops engineering data and measurement capabilities; provides engineering measurement traceability services; develops test methods and proposes engineering standards and code changes; develops and proposes new engineering practices; and develops and improves mechanisms to transfer results of its research to the ultimate user. The Laboratory consists of the following centers: Applied Mathematics — Electronics and Electrical Engineering- — Mechanical Engineering and Process Technology' — Building Technology — Fire Research — Consumer Product Technology — Field Methods. THE INSTITUTE FOR COMPUTER SCIENCES AND TECHNOLOGY conducts research and provides scientific and technical services to aid Federal agencies in the selection, acquisition, application, and use of computer technology to improve effectiveness and economy in Government operations in accordance with Public Law 89-306 (40 U.S.C. 759), relevant Executive Orders, and other directives; carries out this mission by managing the Federal Information Processing Standards Program, developing Federal ADP standards guidelines, and managing Federal participation in ADP voluntary standardization activities; provides scientific and technological advisory services and assistance to Federal agencies; and provides the technical foundation for computer-related policies of the Federal Government. The Institute consists of the following centers: Programming Science and Technology — Computer Systems Engineering. 'Headquarters and Laboratories at Gaithersburg, MD, unless otherwise noted; mailing address Washington, DC 20234. ^Some divisions within the center are located at Boulder, CO 80303. ow avAaniABDs tlBBABT JUN 2 5 1980 I" lot a. User Evaluation of Crystal Data Products ^co. and Services: Questionnaire Analysis and Impact n^^/nt J. K. Stalick A. D. Mighell R. J. Boreni Center for Materials Science National Measurement Laboratory National Bureau of Standards Washington, DC 20234 .^< °'>. U.S. DEPARTMENT OF COMMERCE, Philip M. Klutznick, Secretary Luther H. Hodges, Jr., Deputy Secretary Jordan J. Baruch, Assistant Secretary for Productivity, Technology and Innovation ^.NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director Issued June 1980 National Bureau of Standards Technical Note 1112 Nat. Bur. Stand. (U.S.), Tech. Note 1112, 42 pages (June 1980) CODEN; NBTNAE U.S. GOVERNMENT PRINTING OFFICE WASHINGTON: 1980 For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20402 Price $2.25 (Add 25 percent additional for other than U.S. mailing) TABLE OF CONTENTS Abstract 1 1.0 Introduction 1 2.0 Analysis of Response 2 2.1 Description of Respondent 2 2.1.1 Type of Work and Employer 2 • 2.1.2 Type of Diffraction and Materials . 4 2.1.3 Name and Address of Employer and Respondent 5 2.2 Use of Crystal Data 8 2.2.1 Use of Crystal Data Determinative Tables 8 2.2.2 Duplication of Crystal Structures and Unit Cell Determinations . 9 2.2.3 Specific Applications of Crystal Data Determinative Tables .... 10 2.2.3.1 Materials Analysis and Qualitative Identification .... 11 2.2.3.2 Research Applications 11 2.2.3.3 Isostructural Materials and Assignment of Structure Type 12 2.2.4 Use of the Single-Crystal Method and the Powder Method of Identification 12 2.2.5 Use of Crystal Data Space-Group Tables 14 2.2.6 Suggestions for Improvement of Crystal Data Determinative Tables 15 2.2.7 Evaluation of Data Prior to Publication 16 2.2.8 Assistance to the Crystal Data Project 16 2.3 Supplementary Content of Crystal Data Entries 16 2.4 Literature Coverage 17 2.5 NBS Crystal Data Center Published Products ... 18 2.6 Crystal Data File Searches and Analyses 20 2.6.1 Computer-Based Methods of Dissemination 20 2.6.2 Research Using a Computer Data File 21 3.0 Summary of Results and Conclusions 21 Appendix A. Questionnaire on Crystal Data 24 Appendix B. Specific Areas of Application of Crystal Data Determinative Tables 31 Appendix C. Applications of Crystal Data Space-Group Tables and Nowacki's Systematic Tables 37 iii USER EVALUATION OF CRYSTAL DATA PRODUCTS AND SERVICES: QUESTIONNAIRE ANALYSIS AND IMPACT J. K. Stalick, A. D. Mighell, and R. J. Boreni Center for Materials Science National Measurement Laboratory National Bureau of Standards Washington, D. C. 20234 A survey was made of the needs of the users of Crystal Data Determinative Tables and related products and services of the NBS Crystal Data Center. The results indicate a high frequency of use of Crystal Data , with particular application to materials analysis and design. The survey suggests a need for the development of a rapid and inexpensive method of unit-cell determination as well as education of the scientific community in the use of the single-crystal method for identification of unknown materials. More complete coverage and consolidation of entries are also suggested. The necessity for computer-based methods of data base dissemination is indicated, with particular importance for research applications. Key Words: Computer dissemination; Crystal Data; identification; materials analysis; materials design; NBS Crystal Data Center; user evaluation. 1 .0 Introduction The NBS Crystal Data Center is responsible for the evaluation and compilation of crys- tallographic data on inorganic substances for which unit-cell data have been reported, and for the dissemination of data on both organic and inorganic substances to the scientific community. This activity is in accordance with the Standard Reference Data Act of 1968, which states in Section 1 that "The Congress hereby finds and declares that reliable stand- ardized scientific and technical reference data are of vital importance to the progress of the Nation's science and technology. It is therefore the policy of the Congress to make critically evaluated reference data readily available to scientists, engineers, and the general public." The Crystal Data Center is sponsored jointly by the Office of Standard Reference Data and by the Ceramics, Glass, and Solid State Science Division of the Center for Materials Science. The principal output of the Crystal Data Center has been the publication of Crystal Data Determinative Tables . In 1978 Volumes 3 and 4 of the 3rd Edition series were published jointly by the U. S. Department of Commerce, National Bureau of Standards, and the JCPDS-- International Centre for Diffraction Data. In the Determinative Tables the compounds are ordered by crystal system and by Crystal Data cell ratios. The ' rystal Data Space-Group Tables , published in 1977 in the Journal of Physical and Chemical Reference Data , contains a tabulation of compounds appearing in Volumes 1 and 2 of the Determinative Tables arranged by space group, and the Crystal lochemical Identification Tables (in preparation) will con- tain all compounds in the Crystal Data File ordered by reduced cell parameters. In the eleven years since the Standard Reference Data Act was passed, the demand and need for standard reference data as compiled and evaluated by experts at various data cen- ters has increased substantially. There are three main reasons for this: (1) Data explosion . Standardized and critically evaluated data subsets are essential because the entire set of physical and chemical data is so large that it is not subject to facile evaluation and dissemination. Chemical Abstracts has now reg- istered
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