LiNiO2

Let’s take LiNiO2 Σ13[001]/(230) tilt grain boundary as an example. The initial structure can be downloaded from this Materials Project link:

from aimsgb import GrainBoundary, Grain

s_input = Grain.from_file("POSCAR_LiNiO2")
gb = GrainBoundary([0, 0, 1], 13, [2, 3, 0], s_input)
structure = Grain.stack_grains(gb.grain_a, gb.grain_b, direction=gb.direction)
../_images/LiNiO2_fig1.png

s_input can also be created using from_mp_id method by giving an mp_id from Materials Project. The mp_id of LiNiO2 is mp-25411:

s_input = Grain.from_mp_id("mp-25411")