[ase-users] ase.io.read of v3.20 and v3.21b show different behavious with the attached cif files

[Gaël Donval]

Hi,

> hi,all
> 

> I found that ase.io.read in v3.20 and v3.21b show different behavious with the attached cif files. Could anyone give me some instructions? thanks

Well spotted!

For the hexagonal structures, cif parsing has been recently changed because of another bug when symmetry operations are provided. I'll change the code today to fix that (and include that case as a new test).

I'm more surprised for the cubic structures. Could you provide cif files as generated by ase for one of your Li2SbZn with stable and beta ase?


Cheers,
Gaël

> 

> BRs
> 

> xiaotong
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