/usr/share/gdis/models/trona.gin is in gdis-data 0.90-5build1.
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title
ICSD Collection Code 35191
end
switch rfo gnorm 0.1
name trona
cell
20.36 3.48 10.29 90.0 106.48 90.0
frac
Na 0.0 0.74786 0.25
Na 0.15059 0.16359 0.42612
C 0.09303 0.26524 0.10317
O1 0.15103 0.39845 0.10200
O1 0.05433 0.12980 0.98823
O1 0.07258 0.25364 0.20797
H1 0.0 0.0 0.0
O2 0.21207 0.66563 0.35376
H2 0.19149 0.59393 0.25966
H2 0.25913 0.73060 0.36351
space
C 1 2/C 1
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 C 1.0
cova O 0.6
cova H 0.1
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
print 1
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