# # extend by finding X Zhang, CRA Catlow, SC Parker, A Walls # Chem Solids 53 761 1992. # ILETT library - collection of potentials based # # DJ Ilett, MS Islam, J Chem Soc Faraday Trans 89(20) 3833-3839 1993 # # NB check core charges and cutoffs as they may not be # those which were published # Fitted for La2O3 # species La core 9.00000 La shel -6.00000 O1 core 0.50000 O1 shel -1.50000 O2 core 0.50000 O2 shel -2.50000 buckingham La shel La shel 85791.740 0.22030 6.8630 0.0 12.0 La shel O2 shel 5700.520 0.29885 38.9365 0.0 10.0 La shel O1 shel 5700.520 0.29885 38.9365 0.0 10.0 O2 shel O1 shel 576.940 0.33536 0.0000 0.0 12.0 O2 shel O2 shel 576.940 0.33536 0.0000 0.0 12.0 spring La 460.00 O1 27.00 O2 27.00