# # EXNOR library - potentials based around the Catlow oxygen-oxygen parameters # # Reference: # M.Exner, H.Donnerberg, C.R.A.Catlow, O.F.Schirmer # Phys.Rev. B 52 (6) 1995 3930-3940 # # short range cutoff originally 2.5*unit cell (3.9885 Angs) # species K core 1.00000 Ta core 9.59600 Ta shel -4.59600 O core 0.75823 O shel -2.75823 buckingham K core O shel 523.156 0.34356 0.00000 0.0 10.0 Ta shel O shel 1315.572 0.36905 0.00000 0.0 10.0 O shel O shel 22764.300 0.14900 27.62700 0.0 12.0 spring Ta 5916.770 O 30.211