[ase-users] Extracting only the asymmetric unit from a cif file?

[Armin Römer]

Dear *,

my name is Armin Römer from the TUM and I am currently encountering a problem with ase, for which I can’t find a solution in documentations, threads and the source code.

My situation:
I have hundreds of cif- files and I am trying to set up a data set consisting of their structures. However, I need to geometry-optimize everything in vacuum first and for this I need to extract the asymmetric units in the cif-files. The ase-function ase.io.read, however, always builds up the entire unit cell and the function’s arguments don't exhibit any way of preventing this.

I didn’t find any helpful information in the documentation and in threads.

I took a look at the source code and tried to locate the point, where the unit cell is constructed. I then tried to copy the source code and modify it so that it leaves out the unit cell construction, but I didn’t succeed and got all the more confused.

I also tried to extract the asymmetric unit from the unit cell with the unique_sites() function of the Spacegroup class, but I also only get the entire unit cell.

Have you ever encountered a similar problem or do you have any idea that could help me overcome this problem?

Thank you in advance and kind regards

Armin Römer 
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