#
#  LEWIS (part 1 of 3) - library of potentials for GULP
#
#  from G.V.Lewis and C.R.A.Catlow 1985
#  reference J.Phys.C Solid State Phys. 18 1149-1161 1985
#
#  Note that there are four sets of potentials.
#  The fitting procedure used differs for each set.
#  All potential parameters are empirical.
#  Set 1 combines two sets given by authors.
#  Sets 2 and 3 DO NOT have a common oxide core-shell potential!
#

# first set

species
Ca2 core  2.000
Sc2 core  2.000
Ti2 core  2.000
V2  core  2.000
Cr2 core  2.000
Mn2 core  2.000
Fe2 core  2.000
Co2 core  2.000
Ni2 core  2.000
Zn2 core  2.000
Zr4 core  4.000
Cd2 core  2.000
Hf4 core  4.000
Ce4 core  4.000
Eu2 core  2.000
Tb4 core  4.000
Th4 core  4.000
U4  core  4.000
Sc3 core  3.000
Mn3 core  3.000
Y3  core  3.000
La3 core  3.000
Nd3 core  3.000
Eu3 core  3.000
Gd3 core  3.000
Ho3 core  3.000
Yb3 core  3.000
Lu3 core  3.000
Pu3 core  3.000
O   core -2.000

buckingham
Ca2 core O  core  1227.7  0.3372   0.0     0.0 6.0
Sc2 core O  core   838.6  0.3372   0.0     0.0 6.0
Ti2 core O  core   633.3  0.3372   0.0     0.0 6.0
V2  core O  core   557.8  0.3372   0.0     0.0 6.0
Cr2 core O  core   619.8  0.3372   0.0     0.0 6.0
Mn2 core O  core   832.7  0.3372   0.0     0.0 6.0
Fe2 core O  core   725.7  0.3372   0.0     0.0 6.0
Co2 core O  core   684.9  0.3372   0.0     0.0 6.0
Ni2 core O  core   641.2  0.3372   0.0     0.0 6.0
Zn2 core O  core   700.3  0.3372   0.0     0.0 6.0
Zr4 core O  core  1453.8  0.3500   0.0     0.0 6.0
Cd2 core O  core   868.3  0.3500   0.0     0.0 6.0
Hf4 core O  core  1454.6  0.3500   0.0     0.0 6.0
Ce4 core O  core  1017.4  0.3949   0.0     0.0 6.0
Eu2 core O  core   665.2  0.3949   0.0     0.0 6.0
Tb4 core O  core   905.3  0.3949   0.0     0.0 6.0
Th4 core O  core  1144.6  0.3949   0.0     0.0 6.0
U4  core O  core  1055.0  0.3949   0.0     0.0 6.0
Sc3 core O  core  1299.4  0.3312   0.0     0.0 6.0
Mn3 core O  core  1257.9  0.3214   0.0     0.0 6.0
Y3  core O  core  1345.1  0.3491   0.0     0.0 6.0
La3 core O  core  1439.7  0.3651   0.0     0.0 6.0
Nd3 core O  core  1379.9  0.3601   0.0     0.0 6.0
Eu3 core O  core  1358.0  0.3556   0.0     0.0 6.0
Gd3 core O  core  1336.8  0.3551   0.0     0.0 6.0
Ho3 core O  core  1350.2  0.3487   0.0     0.0 6.0
Yb3 core O  core  1309.6  0.3462   0.0     0.0 6.0
Lu3 core O  core  1347.1  0.3430   0.0     0.0 6.0
Pu3 core O  core  1376.2  0.3593   0.0     0.0 6.0
O   core O  core 22764.3  0.1490    C      0.0 6.0
# O - O from Catlow 1977 Proc R Soc A 353 533
# And C for O is 20.37 for nn and 112.2 for nnn
# For each material C should be scaled by polarisabilities
#

# for other sets see Lewis 1985 b and c