Hostname: page-component-7479d7b7d-jwnkl Total loading time: 0 Render date: 2024-07-11T09:17:56.209Z Has data issue: false hasContentIssue false
  • English
  • Français

NBS*AIDS80: A Fortran Program to Evaluate Crystallographic Data

Published online by Cambridge University Press:  06 March 2019

C. R. Hubbard ,
J. K. Stalick  and
A. D. Mighell
C. R. Hubbard
Affiliation:
Center for Materials Science, National Bureau of Standards, Washington, D. C. 20234
J. K. Stalick
Affiliation:
Center for Materials Science, National Bureau of Standards, Washington, D. C. 20234
A. D. Mighell
Affiliation:
Center for Materials Science, National Bureau of Standards, Washington, D. C. 20234
Get access

Abstract

Techniques for the computer-assisted evaluation of crystallographic data have been developed to improve the data compilations of the NBS Crystal Data Center and the JCPDS—International Centre for Diffraction Data. The resulting computer program, NBS*ATDS80, can be used for the analysis of unit-cell and powder data by the general scientific community as well. NBS*AIDS80 is written in FORTRAN to permit implementation on a wide variety of computers, and input may be from cards or from a terminal. The research and analysis components that will be of use to the individual scientist include the following:

  • 1) Calculation of the Crystal Data cell, determinative ratios, and space group for the comparison and reporting of unit cell parameters in a standard setting and for the identification of unknowns.

  • 2) Determination of the reduced cell, reduced form number, and the unit cell with the highest metric symmetry.

  • 3) Calculation of the molecular weight from the formula using the most recent atomic weights, and comparison of the density calculated by the program with the measured density.

  • 4) Generation of d-spacings and indices for any input cell and crystal system.

  • 5) Comparison of input powder data with calculated d-spacings, indexing of lines based on known unit cell parameters, and calculation of figures of merit.

Type
Research Article
Information
Advances in X-Ray Analysis , Volume 24: Twenty-Ninth Annual Conference on Applications of X-ray Analysis, August 4-8, 1980 , 1980 , pp. 99 - 109
Copyright
Copyright © International Centre for Diffraction Data 1980

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. “Crystal Data Determinative Tables,” 3rd ed. US Department of Commerce, National Bureau of Standards and the JCPDS—International Centre for Diffraction Data, Swarthmore, PA, USA (1972, 1973, 1978); Vols. 1-4.Google Scholar
2. “Powder Diffraction File”, JCPDS—International Centre for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081.Google Scholar
3. De Camp, W. H., The Existence of Metrically Similar Unit Cells Based on the Same Lattice: A Precautionary Note, Acta Cryst. B32: 2257 (1976).Google Scholar
4. Santoro, A. and Mighell, A. D., Determination of Reduced Cells, Acta Cryst, A26: 124 (1970).Google Scholar
5. “International Tables for X-ray Crystallography.” Kynoch Press, Birmingham, Vol. 1, 3rd ed: 530 (1969).Google Scholar
6. Mighell, A. D. and Rodgers, J. R., Lattice Symmetry Determination, Acta Cryst. A36: 321 (1980).Google Scholar
7. Himes, V., Data in Figures 2 and 3 were taken from a dissertation to be submitted to the Graduate School, the Catholic University of America, Washington, D. C. 20064, in partial fulfillment of the requirements for the Ph.D. Degree in Chemistry.Google Scholar
8. CIS Project, Information Sciences Corp.,2135 Wisconsin Ave. N.W., Washington, D. C. 20007.Google Scholar
9. Evans, H. T., Jr., Appleman, D. E., and Handwerker, D. S., Report #PB 216188, U.S. Department of Commerce, Rational Technical Information Center, 5285 Port Royal Rd., Springfield, VA 22151.Google Scholar
10. de Wolff, P. M., A Simplified Criterion for the Reliability of a Powder Pattern Indexing, J. Appl. Cryst., 1: 108 (1968).Google Scholar
11. Smith, G. S. and Snyder, R. L., F(N): A Criterion for Rating Powder Diffraction Patterns and Evaluating the Reliability of Powder-Pattern Indexing, J. Appl. Cryst., 12: 60 (1979).Google Scholar
12. Morris, M. C., McMurdie, H. F., Evans, E. H., Paretzkin, B., deGroot, J. H., Hubbard, C. R., and Carmel, S. J., Standard X-ray Diffraction Powder Patterns, NBS Monograph Section 16 and Section 17, National Bureau of Standards, Washington, D. C. 20234.Google Scholar