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single relax conp comp molmec dist

cutd 10.0

#CaSO4.2H2O 

switch rfo gnorm 0.1

name CaSO4_DH
cell
5.670   15.201   6.533   90  118.6  90
frac 
Ca     0.50000  0.0796700  0.25000             
S      0.00000  0.0770500  0.75000             
O1     0.96320  0.1319000  0.55047            
O1     0.75822  0.0222600  0.66709         
H      0.25112  0.1615800  0.50372            
H      0.40458  0.2427500  0.49217          
O2     0.37960  0.1821200  0.45881        
space
I 1 2/c 1
observables
elastic
1 1 7.86
elastic
2 2 6.27
elastic
3 3 7.26
elastic
4 4 0.91
elastic
5 5 2.64
elastic
6 6 1.04
elastic
1 2 4.10
elastic 
1 3 2.68
elastic 
1 5 -0.70
elastic
2 3 2.42
elastic
2 5 0.31
elastic
3 5 -1.74
end

species
Ca  2.00
S   1.36
O1 -0.84
O2 -0.82
H   0.41
end

element
cova Ca 0.1
end

# fitting

observables
weights 27
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 31 32 33
100 100 100 100 100 100 100 100 100 100
100 100 100 100 100 100 100 100 100 100 100
100000 100000 100000 100000 100000 100000
end

# common

buck inter
Ca core  O1 core     1651.39    0.2931    0.00   15.0    1 1 0
buck inter
O1 core  O1 core   103585.02    0.2000   25.98   15.0    0 0 0
morse bond
S core   O1 core        5.00    1.2000    1.505          0 0 0
three bond
S core  O1 core  O1 core   15.0    109.47   0 0 

# water

buckingham inter
O1  O2    64972.27    0.2146   29.76   15.0    1 0 0
buckingham inter
O2  O2    58213.81    0.2099   30.42   15.0    1 0 0
buckingham inter
Ca  O2     1374.31    0.2997    0.00   15.0    1 1 0

buckingham inter
H   O1     1009.93    0.1995    4.84   15.0    0 0 0

harmonic bond
H core   O2 core         62.6567     0.96   0.0   0 0
three bond
O2 core  H core  H core   5.0416   104.50         0 0

print 1