#
#  SAUER -library of potentials
#
#  from M.Sierka and J.Sauer Faraday Discuss., 106 (1997)
#  and  J.Sauer, K-P. Schroder and V. Termath Collect. Czech. Chem.
#  Commun., 63, 1394 (1998)
#
#  slica and zeolite catalyts
#
#  NB Cutoffs for threebody terms came from supplementary info from
#  Jan Kucera and Petr Nachtigall, PCCP, 5 3311 (2003)
#
species
P   core  5.000
Si  core  4.000
Al  core  3.000
H1  core  1.000
H2  core  1.000
O1  core  1.22858
O1  shel -3.22858
O2  core  0.81753
O2  shel -2.81753
O3  core  0.92200
O3  shel -2.92200
buckingham
Si  core O1 shel 1612.45920 0.29988 0.0 0.0 10.0
Si  core O2 shel  997.88097 0.33212 0.0 0.0 10.0
Si  core O3 shel 1612.45920 0.29988 0.0 0.0 10.0
Al  core O1 shel 1395.77463 0.30449 0.0 0.0 10.0
Al  core O2 shel 1644.88177 0.29139 0.0 0.0 10.0
Al  core O3 shel 1109.92381 0.31540 0.0 0.0 10.0
P   core O1 shel 1273.42017 0.32272 0.0 0.0 10.0
P   core O2 shel 1273.42017 0.32272 0.0 0.0 10.0
P   core O3 shel 1273.42017 0.32272 0.0 0.0 10.0
H1  core O1 shel  772.06814 0.18524 0.0 0.0 10.0
H1  core O2 shel   80.67811 0.38773 0.0 0.0 10.0
H1  core O3 shel   80.67811 0.38773 0.0 0.0 10.0
H2  core O1 shel 7614.58003 0.19913 0.0 0.0 10.0
H2  core O2 shel  368.64803 0.22511 0.0 0.0 10.0
H2  core O3 shel 7614.58003 0.19913 0.0 0.0 10.0
H3  core O1 shel   80.67811 0.38773 0.0 0.0 10.0
H3  core O2 shel   80.67811 0.38773 0.0 0.0 10.0
H3  core O3 shel  589.25412 0.19666 0.0 0.0 10.0
three
Si core O1 shel O1 shel 0.144703 109.47 2.5 2.5 4.0
Si core O1 shel O2 shel 0.384711 109.47 2.5 2.5 4.0
Al core O1 shel O1 shel 0.893930 109.47 2.5 2.5 4.0
Al core O1 shel O2 shel 0.686678 109.47 2.5 2.5 4.0
Al core O1 shel O3 shel 0.129982 109.47 2.5 2.5 4.0
Al core O2 shel O3 shel 0.129982 109.47 2.5 2.5 4.0
Al core O3 shel O3 shel 0.129982 109.47 2.5 2.5 4.0
P  core O1 shel O1 shel 0.652436 109.47 2.5 2.5 4.0
spring
O1  122.47853
O2   70.15123
O3   81.64857