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/usr/share/gdis/models/multi12.gin is in gdis-data 0.90-5.

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opti conp molmec comp nosym bond phon

title
Natrite - ICSD Collection Code 16024 
Sodium sulfate - ICSD Collection Code 81505 
Glauberite - ICSD Collection Code 26773 
Nahcolite - ICSD Collection Code 18183
Thermonatrite - ICSD Collection Code  6293 
end

switch rfo gnorm 0.1

name sodium carbonate
cell
8.90  5.24  6.04    90  101.2  90
frac
Na core   0.000     0.018     0.000     0.0     0.5
Na core   0.000     0.022     0.500     0.0     0.5
Na core   0.172     0.544     0.749     0.0     0.5
C  core   0.163     0.488     0.251     0.0     0.5
O1 core   0.123     0.255     0.314     0.0     0.5
O1 core   0.291     0.491     0.173     0.0     0.5
O1 core   0.079     0.676     0.255     0.0     0.5
space
12

name sodium sulfate
cell
5.63041  9.04343  7.03771  90 90 90
frac
Na    0.0            0.1830         0.250                
Na    0.0            0.5            0.0                  
S     0.0            0.8483         0.250                
O1    0.2823         0.4385         0.250                
O1    0.0            0.2432         0.5684               
space
63

name calcium disodium bisulfate
cell
10.158  8.333  8.551  90  112.33  90
frac
Ca    0.0000      0.0640     0.2500
S     0.3153      0.2858     0.3126
Na    0.3621      0.0550     0.0597
O1    0.1618      0.2743     0.2735
O1    0.3371      0.3379     0.1579
O1    0.3843      0.1305     0.3644
O1    0.3741      0.4122     0.4411
space
15

name sodium bicarbonate
cell
3.51  9.71  8.05    90  111.85  90
frac
Na  core   0.4285   0.0044  -0.2855
C   core   0.2123   0.2384  -0.0767
O1  core   0.1893   0.3666  -0.0714
O1  core  -0.0104   0.1619  -0.2046
O1  core   0.4959   0.1705   0.0592
H1  core   0.669    0.252    0.143 
space
14

name sodium carbonate mono-hydrate
cell
6.474  10.724  5.259    90.0  90.0  90.0
frac
Na   0.0         0.1938      0.1398
Na   0.0651      0.0020     -0.3786
C   -0.2151      0.2556      0.6025
O1  -0.2010      0.1381      0.5457
O1  -0.2027      0.3369      0.4267
O1  -0.2398      0.2876     -0.1639
O2   0.0325     -0.0296      0.0683
H2   0.11       -0.06        0.1500
H2  -0.1        -0.08        0.1200
space
P 21 a b

# cell parameters
observables
weights 22
1 2 3 4 5 6 76 77 78 79 80 81 121 122 123 124 125 126 202 203 204 206
100000 100000 100000 10000 10000 10000
100000 100000 100000 10000 10000 10000
100000 100000 100000 10000 10000 10000
200000 100000 100000 10000 
end

species
Ca core  2.000
Na core  1.000
C  core  0.712
S  core  1.616
O1 core -0.904
H1 core  1.000
O2 core -0.820
H2 core  0.410
end

element
cova Ca 0.1
cova Na 0.1
cova O  0.60
cova H  0.01
end

buck inter
Na    O     1640.25    0.2655    0.0   12.0    0 0 0
buck inter
Ca    O     1746.07    0.2968    0.0   12.0    0 0 0
buck inter
H     O      847.60    0.09655   0.0   12.0    0 0 0

# minimum cutoffs used to prevent excessive repulsion due
# to interaction between close partially occupied sites

buck intra
O     O     2607.04    0.25426   0.00   1.0  2.5    0 0 0
buck inter
O     O   103895.56    0.2000   25.98   1.0 15.0    0 0 0

morse bond
C     O     5.70    2.82726   1.20172    0 0 0
morse bond
S     O     5.01    1.03826   1.23661    0 0 0

three bond
S  O  O    15.0     109.47    0 0 

torsion      
O  C  O  O     0.1800  -2  0.0     1.50 1.50 2.00 2.00    0

# water

#harmonic bond
#H2   O2            62.6567     0.96         0 0
#three bond
#O2   H2   H2 core   5.0416   104.50         0 0

harmonic 
H2   O2            62.6567     0.96 1  0.0  1.2       0 0
three 
O2   H2   H2 core   5.0416   104.50    1.2  1.2  2.1  0 0
# simulate molmec exclusion
coul
H2   H2   2.1   0


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