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.

引用

页数：10

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