#
#  CATLOW library - collection of potentials based
#  around the Catlow oxygen-oxygen potential
#
#  O2    general O2- species
#  O1    oxygen in hydroxyl group, OH-
#  H1    hydrogn in hydroxyl group, OH-
#
#  References:
#  (0) M.J.Sanders, M.J.Leslie and C.R.A.Catlow J.Chem.Soc.Chem.Com 1271 1984
#  (1) R.A.Jackson and C.R.A.Catlow Mole. Sim. 1 207-224 1988.
#  (2) K.P.Schroder, J.Sauer, M.Leslie, C.R.A.Catlow and
#      J.M.Thomas, Chem. Phys. Lett., 188 (1992) 320.
#  (3) J.D.Gale and N.J.Henson, JCS Faraday Trans., 90
#      (1994) 3175.
#  (4) J.D.Gale, unpublished results - non-zeolite potentials
#      are relax fitted to structure and any available properties
#      for the relevant binary oxide
#  (5) A.Jentys and C.R.A.Catlow Catalysis Lett. 22 251-257 1993.
#      for Ti(IV)-O(II)
#  (6) D.W.Lewis,C.R.A.Catlow,G.Sankar and S.W.Carr 1995
#      J.Phys.Chem 99 2377-2383 1995  for Fe(III)-O(II) and OH
#  (7) C.J.J.den Ouden,R.A.Jackson,C.R.A.Catlow and M.F.M.Post 
#      J.Phys.Chem. 94 5286-5290 1990   for Ni(II)-O(II)
#
#  NB no potential parameters have been derived for X-O_OH 
#     and X-H_OH where X=K,Sr,Ti etc.
#
species
K     core  1.00000
Na    core  1.00000
Mg    core  2.00000
Sr    core  2.00000
Ni    core -1.34400
Ni    shel  3.34400
Al    core  3.00000
Fe    core  3.00000
Si    core  4.00000
Ti    core  4.00000
P     core  5.00000
O2    core  0.86902
O2    shel -2.86902
O1    core -1.42600
H1    core  0.42600

buckingham
Na core    O2    shel  1226.840 0.30650  0.00000 0.0 10.0
Na core    Na    core  7895.400 0.17090  0.00000 0.0 10.0
K  core    O2    shel  1000.300 0.36198 10.56900 0.0 10.0
Mg core    O2    shel   946.627 0.31813  0.00000 0.0 10.0
Sr core    O2    shel  1952.390 0.33685 19.22000 0.0 10.0
Ni shel    O2    shel  1582.500 0.28820  0.00000 0.0 10.0
Al core    O2    shel  1460.300 0.29912  0.00000 0.0 10.0
Al core    O1    core  1142.678 0.29912  0.00000 0.0 10.0
Fe core    O2    shel  1102.400 0.32990  0.00000 0.0 10.0
Fe core    O1    core   862.080 0.32990  0.00000 0.0 10.0
Si core    O2    shel  1283.907 0.32052 10.66158 0.0 10.0
Si core    O1    core   983.557 0.32052 10.66158 0.0 10.0
Ti core    O2    shel   760.470 0.38790  0.00000 0.0 10.0
P  core    O2    shel   877.340 0.35940  0.00000 0.0 10.0
O2 shel    O2    shel 22764.000 0.14900 27.87900 0.0 12.0
O2 shel    O1    core 22764.000 0.14900 27.87900 0.0 12.0
O1 core    O1    core 22764.000 0.14900 27.87900 0.0 12.0

morse
O1 core    H1    core 7.0525 2.1986 0.9485 1.0 1.4

spring
O2  74.92

three
Si core O2 shel O2 shel 2.09724 109.47 1.8 1.8 3.2
Si core O1 core O2 shel 2.09724 109.47 1.8 1.8 3.2
Al core O2 shel O2 shel 2.09724 109.47 1.8 1.8 3.2
Al core O1 core O2 shel 2.09724 109.47 1.8 1.8 3.2