/usr/share/gdis/models/natrite.gin is in gdis-data 0.90-5build1.
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title
Natrite - ICSD Collection Code 16024
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
species
Na core 1.000
C core 0.712
O core -0.904
end
element
cova Na 0.1
end
buck inter
Na O 1738.41 0.265 0.00 12.0 0 0 0
# minimum cutoffs used to prevent excessive repulsion due
# to interaction between close partially occupied sites
buck
O1 O1 5622.23 0.245497 0.00 1.0 2.5 0 0 0
buck inter
O1 O1 77769.03 0.2000 25.98 1.0 15.0 0 0 0
morse bond
C O1 5.70 2.74061 1.20172 0 0 0
three bond intra
C O1 O1 1.127 120.00 0 0
torsion intra
O1 C O1 O1 0.1800 -2 0.0 1.50 1.50 2.00 2.00 0
print 1
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