#
#  LEWIS (part 3 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!
#

# third set

species
Mg2  core  0.415
Mg2  shel  1.585
O17  core  1.000
O17  shel -3.000
Ca2  core -1.135
Ca2  shel  3.135
O18  core  1.000
O18  shel -3.000
Sr2  core -1.251
Sr2  shel  3.251
O19  core  1.000
O19  shel -3.000
Ba2  core -7.203
Ba2  shel  9.203
O20  core  1.000
O20  shel -3.000
Mn2  core -1.420
Mn2  shel  3.420
O21  core  1.000
O21  shel -3.000
Fe2  core -0.997
Fe2  shel  2.997
O22  core  1.000
O22  shel -3.000
Co2  core -1.503
Co2  shel  3.503
O23  core  1.000
O23  shel -3.000
Ni2  core -1.344
Ni2  shel  3.344
O24  core  1.000
O24  shel -3.000
Al3  core  1.542
Al3  shel  1.458
O25  core  1.000
O25  shel -3.000
U4   core -1.350
U4   shel  5.350
O26  core  1.000
O26  shel -3.000

buckingham
Mg2  shel O17 shel  1428.5  0.2945   0.0     0.0 6.0
Ca2  shel O18 shel  1090.4  0.3437   0.0     0.0 6.0
Sr2  shel O19 shel   959.1  0.3721   0.0     0.0 6.0
Ba2  shel O20 shel   905.7  0.3976   0.0     0.0 6.0
Mn2  shel O21 shel  1007.4  0.3262   0.0     0.0 6.0
Fe2  shel O22 shel  1207.6  0.3084   0.0     0.0 6.0
Co2  shel O23 shel  1491.7  0.2951   0.0     0.0 6.0
Ni2  shel O24 shel  1582.5  0.2882   0.0     0.0 6.0
Al3  shel O25 shel  1474.4  0.3006   0.0     0.0 6.0
U4   shel O26 shel  1014.3  0.3976   0.0     0.0 6.0
O    shel O   shel 22764.3  0.1490    C      0.0 6.0
# O - O from Catlow 1977 Proc R Soc A 353 533
# And C for O26 is 20.37 for nn and 112.2 for nnn
# For each material C should be scaled by polarisabilities
#
spring
Mg2   361.60
O17    54.76
Ca2   110.20
O18    47.96
Sr2    71.70
O19    44.70
Ba2   459.20
O20    41.78
Mn2    95.00
O21    51.92
Fe2    62.90
O22    53.53
Co2   110.50
O23    54.09
Ni2    93.70
O24    55.36
Al3   1732.0
O25    60.79
U4    109.70
O26    49.50

# for other sets see Lewis 1985 a and b