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opti conp molmec comp nosym 

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


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