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ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
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A Bug in Crystallography Section #754

Closed ghutchis closed 8 years ago

ghutchis commented 8 years ago

Hi, I am trying to build Faujasite crystal structure (a type of zeolite) using Avogadro. The problem is that after I put the fractional coordinates from "International Zeolite Association" website in the software and hit the "fill unit cell" under the "Crystallography" toolbar, the structure shown is not as it is supposed to be.

Here is the link that I used for fractional coordinates: http://izasc-mirror.la.asu.edu/fmi/xsl/IZA-SC/mat_xrd.xsl?-db=crystal_data&-lay=web&-recid=62&-find=

And here is the proper (exact) structure of this zeolite: http://izasc-mirror.la.asu.edu/fmi/xsl/IZA-SC/ftc_fw.xsl?-db=Atlas_main&-lay=fw&STC=FAU&-find

I would really appreciate it if you would kindly find what the problem is.

Thank you,

Reported by: amir89

ghutchis commented 8 years ago

I don't think this will enter a space group, so the "Fill Unit Cell" won't work because it won't generate the symmetric analogues.

All of the IZA structures should be pre-entered under File -> Import -> Crystal and then browse to the "zeolite" folder.

Original comment by: @ghutchis