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Crystals 2017, 7(10), 322; doi:10.3390/cryst7100322

FOX, Current State and Possibilities

1
Laboratory of Crystallography, DQMP, University of Geneva, 24 quai Ernest-Ansermet, CH-1211 Geneva, Switzerland
2
ESRF—The European Synchrotron Radiation Facility, F-38043 Grenoble, France
3
Université Grenoble-Alpes, CEA/INAC, F-38041 Grenoble, France
4
Department of Structural Analysis, Institute of Physics of the Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Praha, Czech Republic
5
Department of Solid State Chemistry, UCT Prague, Technicka 5, 166 28 Prague, Czech Republic
*
Author to whom correspondence should be addressed.
Academic Editors: Silvina Pagola and Shujun Zhang
Received: 15 August 2017 / Revised: 25 September 2017 / Accepted: 13 October 2017 / Published: 24 October 2017
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
View Full-Text   |   Download PDF [4717 KB, uploaded 26 October 2017]   |  

Abstract

FOX (Free Objects for Xtallography) is a computer program for solving crystal structures of all types of compounds using the powder data (but also the single crystal data) measured using X-ray, neutron and electron diffraction. It works in direct space using the reversed Monte Carlo algorithm of global optimization. Since its release fifteen years ago, it has developed into a powerful tool, simplifying the powder pattern analysis starting from the background determination, indexing and space group selection over the structure modelling using various pre-programmed structural fragments up to the validation of the proposed structural model. View Full-Text
Keywords: powder diffraction; crystal structure solution; global optimization; Reversed Monte Carlo; simulated annealing powder diffraction; crystal structure solution; global optimization; Reversed Monte Carlo; simulated annealing
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Černý, R.; Favre-Nicolin, V.; Rohlíček, J.; Hušák, M. FOX, Current State and Possibilities. Crystals 2017, 7, 322.

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