trial1.gin

opti conp defect
cell
4.212 4.212 4.212 90.0 90.0 90.0

frac
Mg core 0.0 0.0 0.0
Mg core 0.0 0.5 0.5
Mg1 core 0.5 0.0 0.5
Mg core 0.5 0.5 0.0
O core 0.5 0.5 0.5
O core 0.5 0.0 0.0
O core 0.0 0.5 0.0
O core 0.0 0.0 0.5

species
Mg core 2.0
O core -2.0
Li core 1.0

centre 0.5 0.0 0.5
size 6 12
impurity Li 0.5 0.0 0.5