/usr/share/gdis/models/multi12.gin is in gdis-data 0.90-5build1.
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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
print 1
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