[ase-users] generate slab from cif file

Marco Di Gennaro m.di.gennaro.bari at gmail.com
Thu Apr 27 11:55:49 CEST 2017


Dear Ase users,

I am trying to build a supercell with ase starting form a cif file.
The primitive cif file contains 6 atoms, aligned in the z direction in an
hexagonal lattice. The cif file can be downloaded from materialsproject (
https://materialsproject.org/materials/mp-2815/).

I want to repeat this cell 3 times in the z direction (18 sites in total)
and then take only 9 atoms on one side and leave therefore 9 empty sites. I
am trying to use the "cut" function but I am not quite sure this is what I
want, since I need the empty layers to be there.

thanks,
marco

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Marco Di Gennaro,
Nccr MARVEL - University of Basel
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