SUPERFLIP -: a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions

被引：3915
作者：
Palatinus, Lukas [1 ]
Chapuis, Gervais [1 ]
机构：
[1] Ecole Polytech Fed Lausanne, Lab Cristallog, CH-1015 Lausanne, Switzerland
来源：
JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2007年 / 40卷
关键词：
D O I：
10.1107/S0021889807029238
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge-flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X-ray and neutron diffraction data. Structure solution from powder diffraction data is supported by combining the charge-flipping algorithm with a histogram-matching procedure. SUPERFLIP is written in Fortran90 and is distributed as a source code and as precompiled binaries. It has been successfully compiled and tested on a variety of operating systems.
引用
收藏
页码：786 / 790
页数：5
相关论文
共 19 条
[1]  
Anderson E, 1999, LAPACK USERS GUIDE
[2]  
[Anonymous], [No title captured]
[3]  
[Anonymous], 2000, CRYSTALLOGRAPHIC COM
[4]   Charge flipping combined with histogram matching to solve complex crystal structures from powder diffraction data [J].
Baerlocher, Christian ;
McCusker, Lynne B. ;
Palatinus, Lukas .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2007, 222 (02) :47-53
[5]   Structure of the polycrystalline zeolite catalyst IM-5 solved by enhanced charge flipping [J].
Baerlocher, Christian ;
Gramm, Fabian ;
Massueger, Lars ;
McCusker, Lynne B. ;
He, Zhanbing ;
Hovmoeller, Sven ;
Zou, Xiaodong .
SCIENCE, 2007, 315 (5815) :1113-1116
[6]   CRYSTALS version 12: software for guided crystal structure analysis [J].
Betteridge, PW ;
Carruthers, JR ;
Cooper, RI ;
Prout, K ;
Watkin, DJ .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2003, 36 :1487-1487
[7]   The design and implementation of FFTW3 [J].
Frigo, M ;
Johnson, SG .
PROCEEDINGS OF THE IEEE, 2005, 93 (02) :216-231
[8]   New stable decagonal quasicrystal in the system Al-Ir-Os [J].
Katrych, S. ;
Weber, Th. ;
Kobas, A. ;
Massueger, L. ;
Palatinus, L. ;
Chapuis, G. ;
Steurer, W. .
JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 428 (1-2) :164-172
[9]   Ab initio structure solution by charge flipping [J].
Oszlányi, G ;
Süto, A .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2004, 60 :134-141
[10]   Ab initio structure solution by charge flipping.: II.: Use of weak reflections [J].
Oszlányi, G ;
Süto, A .
ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2005, 61 :147-152
12