Doubts on cif files of ceria DOI 10.17188/1195334

[peterschindler]

Hello Jonathan,

Welcome!
There is a great post explaining the differences between the cif files that you can download from MP:

CIF file types - differences?

Hi @Park, The most important thing is that all the CIFs are either exactly or effectively equivalent, they are just different “settings” of the same crystal structure. So shouldn’t matter too much which you use. These are: Computed, the structure direct from our calculations, always in the “P1” setting (i.e. no symmetry is detected) Conventional standard, this is the same as “computed” except now the symmetry is detected and it’s put into a conventional setting – this will be more familiar…

Miller indices are defined with respect to the lattice vectors of the conventionally centered unit cell. So, for your purpose (to create surfaces) you should use the conventional standard cif.

Hope this helps!

-Peter