LAZY PULVERIX, a computer program, for calculating X-ray and neutron diffraction powder patterns
1977/02/01 by K. Yvon, W. Jeitschko, Wolfgang Jeitschko +1 · 2,081 citations
Chemistry · Environmental Science · Materials Science · Mathematics · Physics and Astronomy · #Anomalous scattering #Chemical Synthesis and Characterization #Chemistry #Computational physics #Computer program #Computer science #Crystallography #Crystallography and Radiation Phenomena #Diffraction #Geometry #Mathematics #Neutron #Nuclear physics #Optics #Physics #Programming language #Scattering #Space (punctuation) #Symmetry (geometry) #Wavelength #X-ray Diffraction in Crystallography
paper · doi:10.1107/s0021889877012898
published in Journal of Applied Crystallography 10(1), 73-74 (Wiley)
openalex publication_date 1977/02/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/25
Abstract
A computer program has been written with the aim of calculating powder patterns without the use of crystallographic tables. This has been achieved by deriving all symmetry information such as general equivalent positions from the Hermann-Mauguin space-group symbols, by calculating automatically the multiplicities of special positions and by storing the necessary constants, such as scattering factor tables, anomalous dispersion correction terms and X-ray wavelengths in the program. Owing to the very restricted amount of input data this program is especially suited for users with a limited knowledge of crystallography.
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