#
#  BATTLE -library of potentials for GULP
#
#  from P.D. Battle, T.S.Bush and C.R.A.Catlow
#  J. Am. Chem. Soc., 117, 23, 6292-6296 (1995)
#
#  (1) corner-sharing (2) face-sharing
#
species
Ru4 core  4.000
Ru1 core  4.617
Ru1 shel  0.343
Ru2 core  4.617
Ru2 shel  0.343
Sb1 core  2.105
Sb1 shel  2.895
Sb2 core  2.105
Sb2 shel  2.895
Lu  core -0.277
Lu  shel  3.227
Er  core -0.990
Er  shel  3.990
Ni  core  2.000
O   core  0.513
O   shel -2.513
buckingham
Ru4 core O shel 13733.400 0.2259  0.49  0.0 12.0
Ru1 shel O shel 17048.850 0.2219  0.00  0.0 12.0
Ru2 shel O shel 10041.770 0.2217  0.00  0.0 12.0
Sb1 shel O shel 18752.220 0.2219  0.00  0.0 12.0
Sb2 shel O shel 10904.710 0.2273  0.00  0.0 12.0
Lu  shel O shel  1007.600 0.3526  0.00  0.0 12.0
Er  shel O shel   767.147 0.3791  0.00  0.0 12.0
Ni  core O shel  2057.230 0.2670  2.198 0.0 12.0
O   shel O shel    25.410 0.6937 32.32  0.0 12.0
spring
Ru1 446.3
Ru2 446.3
Sb1 101.2
Sb2 101.2
Lu  308.91
Er  304.88
O    20.53