FOX, Current State and Possibilities

被引:7
|
作者
Cerny, Radovan [1 ]
Favre-Nicolin, Vincent [2 ,3 ]
Rohlicek, Jan [4 ]
Husak, Michal [5 ]
机构
[1] Univ Geneva, Crystallog Lab, DQMP, 24 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland
[2] ESRF, F-38043 Grenoble, France
[3] Univ Grenoble Alpes, CEA INAC, F-38041 Grenoble, France
[4] Acad Sci Czech Republ, Inst Phys, Dept Struct Anal, Na Slovance 2, Prague 18221, Czech Republic
[5] UCT Prague, Dept Solid State Chem, Tech 5, Prague 16628, Czech Republic
来源
CRYSTALS | 2017年 / 7卷 / 10期
关键词
powder diffraction; crystal structure solution; global optimization; Reversed Monte Carlo; simulated annealing; POWDER DIFFRACTION DATA; CRYSTAL-STRUCTURE DETERMINATION; DICHOTOMY METHOD; ALGORITHM;
D O I
10.3390/cryst7100322
中图分类号
O7 [晶体学];
学科分类号
0702 ; 070205 ; 0703 ; 080501 ;
摘要
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.
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页数:10
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