General IBM360 computer program for determining the multiplicities of crystal forms, to be used in conjunction with the Rietveld powder profile refinement program.

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dc.contributor.authorTaylor, JCen_AU
dc.date.accessioned2007-11-22T04:12:49Zen_AU
dc.date.accessioned2010-04-30T04:31:51Zen_AU
dc.date.available2007-11-22T04:12:49Zen_AU
dc.date.available2010-04-30T04:31:51Zen_AU
dc.date.issued1978-01en_AU
dc.description.abstractIBM360 computer program has been written which generates multiplicity data for the crystal forms in any space group. The input data consist of the unit cell dimensions, lattice centring indicator, system type, equivalent positions of the space group, and the range of h, k, l and 20. The program calculates structure factors for all reflexions over the powder pattern, and sorts hem into forms using the IBM OS SORT/MERGE program. The form indices {hkl} are taken as those of the last member of the form generated, and the multiplicity m{hkl} as the number of reflexions encountered through the form. The {hkl}, m{hkl} data serve as input for the Rietveld powder profile refinement program for the refining of structural parameters with powder data. Previously, these had to be deduced from the International Tables for X-Ray Crystallography Volume 1, which is difficult to use with the higher symmetry systems, As the {hkl} and multiplicity generation is a major part of the effort needed to set up the Rietveld program, the present program reduces significantly the work involved in these refinements. The program gives [{hkl}, m{hkl}] cards in about 30-50 seconds of CPU time.en_AU
dc.identifier.citationTaylor. J. C. (1978). General IBM360 computer program for determining the multiplicities of crystal forms, to be used in conjunction with the Rietveld powder profile refinement program. (AAEC/E436). Lucas Heights, NSW: Australian Atomic Energy Commission.en_AU
dc.identifier.govdoc306en_AU
dc.identifier.isbn0642596395en_AU
dc.identifier.otherAAEC-E-436en_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/110en_AU
dc.language.isoen_auen_AU
dc.publisherAustralian Atomic Energy Commissionen_AU
dc.subjectComputer codesen_AU
dc.subjectCrystal latticesen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectCrystallographyen_AU
dc.subjectSpace groupsen_AU
dc.titleGeneral IBM360 computer program for determining the multiplicities of crystal forms, to be used in conjunction with the Rietveld powder profile refinement program.en_AU
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