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Crystals 2017, 7(10), 322;

FOX, Current State and Possibilities

Laboratory of Crystallography, DQMP, University of Geneva, 24 quai Ernest-Ansermet, CH-1211 Geneva, Switzerland
ESRF—The European Synchrotron Radiation Facility, F-38043 Grenoble, France
Université Grenoble-Alpes, CEA/INAC, F-38041 Grenoble, France
Department of Structural Analysis, Institute of Physics of the Academy of Sciences of the Czech Republic, Na Slovance 2, 182 21 Praha, Czech Republic
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)
Full-Text   |   PDF [4717 KB, uploaded 26 October 2017]   |  


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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