[ase-users] Reading monoclinic crystal structure from CIF

[Ask Hjorth Larsen]

Dear Louis,

Am Di., 19. Nov. 2019 um 15:31 Uhr schrieb Doctor, Louis-Philip via
ase-users <ase-users at listserv.fysik.dtu.dk>:
>
> Dear ASE developers,
>
>
> I have a question concerning the ase.io.read function. I try to read in a monoclinic crystal structure from a .cif file and it seems to at least read the data correctly. However, I get an error message saying:'UserWarning: crystal system 'monoclinic' is not interpreted for space group Spacegroup(14, setting=1). This may result in wrong setting!'
>
>
> Could you tell me, if this means that the ase.io.read function can not read monoclinic .cif files?

The built-in CIF reader does not know all the settings (equivalent
conventions for defining the lattice vectors).  I guess it doesn't for
monoclinic.  A fix would be welcome.

There's also the pycodcif reader which ASE supports if it's installed.
That one must support everything.  Something like
ase.io.read('myfile.cif', format='cif', reader='pycodcif').

Best regards
Ask

>
>
> Yours sincerely,
>
> Louis Doctor
>
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