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lewis.lib
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lewis.lib
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#
# LEWIS library - collection of potentials based
# around the Catlow oxygen-oxygen potential
#
# Taken from Tables 1 and 2 of Lewis and Catlow.
# Potentials derived using method (a) Extrapolation
# for systems with limited data - fit rho as being
# common to all related oxides and only fit A for
# each system (b) fitting of both A and rho where
# structures are of low symmetry.
#
# Reference:
# (1) G.V. Lewis and C.R.A. Catlow, J. Phys. C: Solid
# State Phys., 18, 1149-1161 (1985)
#
species
# Table 1 species
Ca_2+ core 2.00000
Sc_2+ core 2.00000
Ti_2+ core 2.00000
V_2+ core 2.00000
Cr_2+ core 2.00000
Mn_2+ core 2.00000
Fe_2+ core 2.00000
Co_2+ core 2.00000
Ni_2+ core 2.00000
Zn_2+ core 2.00000
Zr_4+ core 4.00000
Cd_2+ core 2.00000
Hf_4+ core 4.00000
Ce_4+ core 4.00000
Eu_2+ core 2.00000
Tb_4+ core 4.00000
Th_4+ core 4.00000
U_4+ core 4.00000
# Table 2 species
Sc_3+ core 3.00000
Mn_3+ core 3.00000
Y_3+ core 3.00000
La_3+ core 3.00000
Nd_3+ core 3.00000
Eu_3+ core 3.00000
Gd_3+ core 3.00000
Ho_3+ core 3.00000
Yb_3+ core 3.00000
Lu_3+ core 3.00000
Pu_3+ core 3.00000
# Oxygen
O core 0.86902
O shel -2.86902
buckingham
# Table 1 potentials
Ca_2+ core O shel 1227.7 0.33720 0.00000 0.0 10.0
Sc_2+ core O shel 838.6 0.33720 0.00000 0.0 10.0
Ti_2+ core O shel 633.3 0.33720 0.00000 0.0 10.0
V_2+ core O shel 557.8 0.33720 0.00000 0.0 10.0
Cr_2+ core O shel 619.8 0.33720 0.00000 0.0 10.0
Mn_2+ core O shel 832.7 0.33720 0.00000 0.0 10.0
Fe_2+ core O shel 725.7 0.33720 0.00000 0.0 10.0
Co_2+ core O shel 684.9 0.33720 0.00000 0.0 10.0
Ni_2+ core O shel 641.2 0.33720 0.00000 0.0 10.0
Zn_2+ core O shel 700.3 0.33720 0.00000 0.0 10.0
Zr_4+ core O shel 1453.8 0.35000 0.00000 0.0 10.0
Cd_2+ core O shel 868.3 0.35000 0.00000 0.0 10.0
Hf_4+ core O shel 1454.6 0.35000 0.00000 0.0 10.0
Ce_4+ core O shel 1017.4 0.39490 0.00000 0.0 10.0
Eu_2+ core O shel 665.2 0.39490 0.00000 0.0 10.0
Tb_4+ core O shel 905.3 0.39490 0.00000 0.0 10.0
Th_4+ core O shel 1144.6 0.39490 0.00000 0.0 10.0
U_4+ core O shel 1055.0 0.39490 0.00000 0.0 10.0
# Table 1 potentials
Sc_3+ core O shel 1299.4 0.33120 0.00000 0.0 10.0
Mn_3+ core O shel 1257.9 0.32140 0.00000 0.0 10.0
Y_3+ core O shel 1345.1 0.34910 0.00000 0.0 10.0
La_3+ core O shel 1439.7 0.36510 0.00000 0.0 10.0
Nd_3+ core O shel 1379.9 0.36010 0.00000 0.0 10.0
Eu_3+ core O shel 1358.0 0.35560 0.00000 0.0 10.0
Gd_3+ core O shel 1336.8 0.35510 0.00000 0.0 10.0
Ho_3+ core O shel 1350.2 0.34870 0.00000 0.0 10.0
Yb_3+ core O shel 1309.6 0.34620 0.00000 0.0 10.0
Lu_3+ core O shel 1347.1 0.34300 0.00000 0.0 10.0
Pu_3+ core O shel 1376.2 0.35930 0.00000 0.0 10.0
# Oxygen-oxygen potential
O shel O shel 22764.0 0.14900 27.87900 0.0 12.0
spring
O 74.92