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Review Article Václav Petříček*, Michal Dušek and Lukáš Palatinus Crystallographic Computing System JANA2006: General features Abstract: JANA2006 is a freely available program for structure determination of standard, modulated and magnetic samples based on X-ray or neutron single crys- tal/powder diffraction or on electron diffraction. The sys- tem has been developed for 30 years from specialized tool for refinement of modulated structures to a universal program covering standard as well as advanced crystal- lography. The aim of this article is to describe the

introduction to twinning, our article focuses on twin tools available in the Jana2006 program and it can be understood as a continuation of our paper [ 15 ] about the general features of Jana2006. With developing new procedures for structure analysis of regular, modulated, composite and magnetic structures the twinning option has been considerably improved but till now no review paper reporting this option has been published. This article fills the gap and presents all procedures in Jana2006, which can be used for the study of twinned structures. Data collection and

. For this reason their detailed description is given as supplementary materials. Based on tests on simulated as well as real structures we found that the refinement with x-harmonics gives usually better fit compared to Legendre polynomials or ortho-harmonics. This difference is more pronounced for large modulations while for moderately modulated structures the three function sets provide very similar results. The power of the new function sets lies in the fact that they can describe large modulations with less parameters. The latest version of the program Jana2006

crystal form C, In(PO3)3 and Y(PO3)3, by the Rietveld refinement. The structures were refined with the program JANA2006 in the superspace groups Xc(0b0)0, b ¼ 1=3, for commensurately modulated In(PO3)3, and Cc(0b0)0, b ¼ 0.36564(7), for incommensurately modulated Y(PO3)3. The positional modulations were described with the first-order harmonic functions. The Rietveld refinement was performed with soft restraints on bond lengths and valence angles in PO4 tetrahedra, as well as on angles in MO6 octahedra. No initial information about modulation parameters was used. A good

. The crystal structures were refined using the program JANA2006 that allows a simultaneous calculation for structurally different components. Combined results of various methods helped improve accuracy and resolve ambiguities that arise from the application of a single technique. The approach is widely applicable to the study of mineral intergrowths and bridges an existing gap in the routinely accessible data on the structural characteristics of rock constituents. Keywords: Feldspar, perthite, X-ray diffraction, Electron back-scatter diffraction, mineral inter

and Andrzej Grzechnik Z. Kristallogr.   2016 | Volume 231 | Issue 10 Václav Petříček, Michal Dušek and Jakub Plášil Crystallographic computing system Jana2006: solution and refinement of twinned structures DOI 10.1515/zkri-2016-1956 Z. Kristallogr. 2016; 231(10): 583–599 Synopsis: The article summarizes the basic ideas, tools and procedu- res implemented in the Jana2006 program to handle twins by sygnonic, metric and reticular merohedry or pseudomerohery. Several examples present applicability of Jana2006 for different structures including modu- lated ones

Tables 1 and 2 contain details of the measurement method and a list of the atoms including atomic coordinates and displacement parameters. Table 1: Data collection and handling. Sample, setting: Yellow powder, transmission geomety Wavelength, μ : Cu K α radiation (1.54056 Å), 450.05 cm −1 Diffractometer, scan mode: Huber Guinier G670, step scan (0.005°) 2θ range / data points: 8.0-100.3°, 18461 Background funtion: 26 Legendre polynoms Profile function: Pseudo-Voigt N(hkl), N(param.) : 334, 61 Programs: JANA2006 [6], Diamond [7] Table 2: Fractional atomic


friendly assistance of Rainer Pöttgen and Václav Petříček. Crystallographic Computing System JANA2006: General features (cf. Graphical Abstract Figure of Petříček, Dušek & Palatinus, pp. 345–352, this issue). Graphical Synopsis Review Article Václav Petříček, Michal Dušek and Lukáš Palatinus Crystallographic Computing System JANA2006: General features DOI 10.1515/zkri-2014-1737 Z. Kristallogr. 2014; 229(5): 345–352 Synopsis: JANA2006 is a crystallo- graphic software for calculation of standard, modulated and magnetic structures from X-ray, neutron or electron

, Eva (2006). Confronting the explosion protection problem. In: Ekonomski aspekti zastite radne i zivotne sredine: zbornik radova/XIV Naucni skup"Covek i radna sredina", Nis 2006, p. 125-133, ISBN 86-80261-69-6. N01-ES-85421 (2000). Wood Dust, RoC Background Document for Wood Dust, 2000, Public Health Service National Toxicology Program U.S., Contract Number N01-ES-85421, p. 9-22. OČKAJOVÁ, Alena, BELJO, Lučić, Ružica, ČAVLOVIĆ Ankica, TERENOVÁ, Jana (2006). Reduction of dustiness in sawing wood by universal circular saw. Drvna industrija 57 (3), p. 119-126, 2006

Computing Václav Petříček, Václav Eigner, Michal Dušek and Antonín Čejchan Discontinuous modulation functions and their application for analysis of modulated structures with the computing system JANA2006 DOI 10.1515/zkri-2015-1913 Z. Kristallogr. 2016; 231(5): 301–312 Synopsis: Techniques of refinement of discontinuously modulated structures in the program Jana2006 are demons- trated using three kinds of function sets: ortho-harmonics, Legendre poly- nomials and x-harmonics. Corrigendum Formulae Index