#
#  PAWEL -library of potentials for GULP
#
#  from S.M.Woodley, C.R.A.Catlow, P.Piszora, K.Stempin, E.Wolska
#  J. Sol. State Chem. 153, 310 (2000)
#  O-O taken from the Bush 1994 set
#
#  fitted to model Spinels
#
#  (1) tetrahedral site (2) octahedral site
#
#  Co-O from J.S.Braithwaite, C.R.A.Catlow, J.H.Harding, J.D.Gale
#  Phys. Chem. Chem. Phys. 2 3841 (2000)
#
species
Li1 core  1.000
Li2 core  1.000
Mn4 core  4.000
Fe1 core  1.971
Fe1 shel  1.029
Fe2 core  1.971
Fe2 shel  1.029
Mn3 core  1.971
Mn3 shel  1.029
Co3 core  1.971
Co3 shel  1.029
O   core  0.513
O   shel -2.513
buckingham
Li1 core O shel   426.480 0.3000  0.00 0.0 25.0
Li2 core O shel   479.837 0.3000  0.00 0.0 25.0
Mn4 core O shel  3087.826 0.2642  0.00 0.0 25.0
Fe1 shel O shel  1240.232 0.3069  0.00 0.0 25.0
Fe2 shel O shel  1342.754 0.3069  0.00 0.0 25.0
Mn3 shel O shel  1686.125 0.2962  0.00 0.0 25.0
Co3 shel O shel  1007.110 0.3069  0.00 0.0 25.0
O   shel O shel    22.410 0.6937 32.32 0.0 25.0
spring
Mn3   148.00
Fe1 10082.50
Fe2 10082.50
Co3 10082.50
O      20.53