晶体结构的查询与获得 晶体结构查询网站

Where can Ifind the crystal structure/atomic positions of XYZ?

Thefollowing site contains a lot of crystal structures:http://cst-www.nrl.navy.mil/lattice.
”Since this seems to come up often, I’d like to point out that theAmerican Mineralogist Crystal
Structure Database (http://rruff.geo.arizona.edu/AMS/amcsd)is another excellent place
to find structures, though you will have to use it in conjunctionwith the Bilbao crystallography

server (http://www.cryst.ehu.es),and have some understanding of space groups and Wyckoff positions”.See also: http://cci.lbl.gov/cctbx/index.html.

来源：quantum-ESPPRESSOuser-guide 12.4

另外个人补充一些：

1、MaterialsStudio结构库里 提供一些常见晶体结构，可以直接导入使用；

2、FindIT软件里面可以查询ICSD晶体结构，可视化后导出CIF文件即可；

3、NanotubeModeler可以导出碳纳米管或其他纳米结构；

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