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Zeitschrift für Kristallographie - Crystalline Materials

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Volume 212, Issue 8 (Aug 1997)


Crystal structure determination from powder diffraction data by the application of a genetic algorithm

K. Shankland / W. I. F. David / T. Csoka
Published Online: 2010-07-28 | DOI: https://doi.org/10.1524/zkri.1997.212.8.550


A genetic algorithm (GA) based method for solving crystal structures directly from powder diffraction data has been developed. The method is based around fitting the diffraction data generated from trial structures against the measured diffraction data and has the ability to handle flexible molecules and multiple fragments. It is computationally highly efficient and takes full advantage of the implicit parallelism of the GA. The method is illustrated with the solutions of three crystal structures of varying complexity.

About the article

Published Online: 2010-07-28

Published in Print: 1997-08-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.1997.212.8.550. Export Citation

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