defect regi bulk opti title Example of defect transition state calc : Magnesium vacancy migration end cell 4.212 4.212 4.212 90 90 90 frac O core 0.5 0.5 0.5 0.86902 O core 0.5 0.0 0.0 0.86902 O core 0.0 0.5 0.0 0.86902 O core 0.0 0.0 0.5 0.86902 Mg core 0.0 0.0 0.0 2.00000 Mg core 0.0 0.5 0.5 2.00000 Mg core 0.5 0.0 0.5 2.00000 Mg core 0.5 0.5 0.0 2.00000 O shel 0.5 0.5 0.5 -2.86902 O shel 0.5 0.0 0.0 -2.86902 O shel 0.0 0.5 0.0 -2.86902 O shel 0.0 0.0 0.5 -2.86902 vaca 0.0 0.0 0.0 vaca 0.5 0.5 0.0 centre 0.25 0.25 0.0 interstital Mg 0.2 0.3 0.0 size 4.0 10.0 buck Mg core O shel 1280.0 0.3 0.0 0.0 5.0 buck O shel O shel 1280.0 0.3 27.88 0.0 5.0 spri O 74.92