README.txt

*
****Ni_xyz.zip**** The atomic structures of stable defect configurations associated to nitrogen impurities in alumina obtained under the condition of total charge in the simulation cell equal to +3, +1, -1, and -3.

****Ci_xyz.zip**** The atomic structures of stable defect configurations associated to carbon impurities in alumina obtained under the condition of total charge in the simulation cell equal to +4, +2, 0, -2, and -4.

****Hi_xyz.zip**** The atomic structures of stable defect configurations associated to hydrogen impurities in alumina obtained under the condition of total charge in the simulation cell equal to +1, 0 and -1.