# How to build the [111] slab model of NiSe2 with different terminations with ASE tool?

The following figure is the bulk structure of NiSe$$_2$$ downloaded from the materials project database.

Now I want to study the properties of its [111] plane. In detial, I cut the slab with atomic simulation environment (ASE) as follows:

The cutted slab is:

In particular, I find the Se5 atom is strange. In additon, the cutted slab is different from this paper:

Here different terminations are considered. Therefore, how can I use ASE cut these (111) slabs with different terminations?

• If you do manage to automate something, even for this specific material, please share as an answer since others may be able to build off your specific example later. My answer is unfortunately an answer of despair. Jan 1 at 4:52