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【奖励】本帖被评价32次，作者yipinchun增加金币 30 个

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yipinchun

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[资源] 【分享】晶体建模完美晶体数据库

This site is an interface to a crystal structure database that includes every structure published in the American Mineralogist, The Canadian Mineralogist, European Journal of Mineralogy and Physics and Chemistry of Minerals, as well as selected datasets from other journals. The database is maintained under the care of the Mineralogical Society of America and the Mineralogical Association of Canada, and financed by the National Science Foundation.

http://rruff.geo.arizona.edu/AMS/amcsd.php

目前为止，我没有发现有比这个数据库更好的。另外这个数据库是免费的。

没有做搜索，但是自信没有重复。

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Silver

Standard elemental phase
Lattice: Face-Centered Cubic (fcc)
Pearson symbol: cF4
Strukturbericht: A1
Spacegroup: Fm-3m (Number 225; Schönflies: oh5)
Reference: CRC83

Lattice parameters:
a: 4.0857 Å
Number of atoms in the primitive cell: 1
Atoms: Ag
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Some people ask how to use the database.
Actually, it just provides necessary information about crystal structures.
For example as pasted above (copy from data of VNL), to create a silver crystal structure, we need to know the spacegroup, lattice constants, and the positions of atoms.
Normally, we can find the former two parameters easily from XRD database. However, it is hard to find the positions of atoms in an unit. The book of Pearson provides atom positions of most crystals.

Here the database I recommend also includes large amount of crystals and it is free for use.

The database of VNL just contains some crystals and is far from completed. For example, I can't not find the structures of ZnO crystals. So according to the database I suggest you can find information of ZnO, by which you just change the corresponding place of other crystal file to create the crystal what you want.

My input tool does not work. So write down with E. Sorry about it.

[ Last edited by yipinchun on 2008-12-28 at 16:20 ]

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