/usr/share/gdis/models/caso4.gin is in gdis-data 0.90-5build1.
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# CaSO4 data
cell
6.992 6.240 6.999 90.0 90.0 90.0
fractional
4
Ca 0.0000 -0.3478 0.2500
S 0.0000 -0.1556 0.7500
O 0.1700 -0.0157 0.7500
O 0.000 -0.2972 0.5814
space
C M C M
observables
elastic
1 1 11.30
elastic
2 2 9.38
elastic
3 3 18.6
elastic
4 4 0.92
elastic
5 5 3.28
elastic
6 6 2.66
elastic
1 2 1.52
elastic
1 3 1.64
elastic
2 3 3.18
end
species
Ca 2.00
S 1.36
O -0.84
end
observables
weight
12
1 2 3 4 5 6 7 8 9 10 11 12
100 100 100 10 10 10 10 10 10
100000 100000 100000
end
buck inter
Ca core O core 1651.35 0.2931 0.0 10.0 0 0 0
morse molmec
S core O core 5.000 1.200 1.505 0 0 0
buck inter
O core O core 103585.02 0.2000 25.980 0.0 15.0 0 0 0
three-body molmec
S core O core O core 15.0 109.47 0 0
accu
7.0
print 1
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