#
#  BARAM -library of potentials for GULP
#
#  from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) 
#
#  Atomistic simulation of hydroxide ions in inorganic solids
#  Partial charge on O within OH- group
#
#  NB I guessed cutoffs and angles for threebody terms
#
species
Si  core  4.00000
Mg  core  2.00000
Al  core  3.00000
H   core  0.40000
O1  core  0.89502
O1  shel -2.29502
O2  core  0.86902
O2  shel -2.86902
buckingham
Si  core O2 shel  1283.907  0.32052  10.66158 0.0 12.0
Si  core O1 shel   983.556  0.32052  10.66158 0.0 12.0
O2  shel O2 shel 22764.0    0.149    27.88    0.0 12.0
O2  shel O1 shel 22764.0    0.149    13.94    0.0 12.0
O1  shel O1 shel 22764.0    0.149     6.97    0.0 12.0
H   core O2 shel   311.97   0.25      0.0     0.0 12.0
Mg  core O2 shel  1428.5    0.29453   0.0     0.0 12.0
Mg  core O1 shel   941.5    0.29453   0.0     0.0 12.0
Al  core O2 shel  1460.3    0.29912   0.0     0.0 12.0
Al  core O1 shel  1142.6775 0.29912   0.0     0.0 12.0
morse
H   core O1 shel  7.0525  3.1749  0.9485
three
Si core O  shel O  shel 2.097  109.47 2.0 2.0 2.4
Al core O  shel O  shel 2.097  109.47 2.0 2.0 2.4
spring
O1   74.92
O2   74.92