/usr/share/gdis/models/natrite_full8.gin is in gdis-data 0.90-5build1.
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title
generated by GDIS
end
switch rfo gnorm 0.1
name natrite
cell
8.900000 5.240000 6.040000 90.0 101.2 90.0
fractional
Na 0.0000 0.0180 0.0000 0.0 0.5
Na 0.0000 0.0220 0.5000 0.0 0.5
Na 0.1720 0.5440 0.7490 0.0 0.5
C 0.1630 0.4880 0.2510 0.0 0.5
O1 0.1230 0.2550 0.3140 0.0 0.5
O1 0.2910 0.4910 0.1730 0.0 0.5
O1 0.0790 0.6760 0.2550 0.0 0.5
Na 0.0000 0.9820 0.0000 0.0 0.5
Na 0.5000 0.5180 0.0000 0.0 0.5
Na 0.5000 0.4820 0.0000 0.0 0.5
Na 0.0000 0.9780 0.5000 0.0 0.5
Na 0.5000 0.5220 0.5000 0.0 0.5
Na 0.5000 0.4780 0.5000 0.0 0.5
Na 0.8280 0.5440 0.2510 0.0 0.5
Na 0.8280 0.4560 0.2510 0.0 0.5
Na 0.1720 0.4560 0.7490 0.0 0.5
Na 0.6720 0.0440 0.7490 0.0 0.5
Na 0.3280 0.0440 0.2510 0.0 0.5
Na 0.3280 0.9560 0.2510 0.0 0.5
Na 0.6720 0.9560 0.7490 0.0 0.5
C 0.8370 0.4880 0.7490 0.0 0.5
C 0.8370 0.5120 0.7490 0.0 0.5
C 0.1630 0.5120 0.2510 0.0 0.5
C 0.6630 0.9880 0.2510 0.0 0.5
C 0.3370 0.9880 0.7490 0.0 0.5
C 0.3370 0.0120 0.7490 0.0 0.5
C 0.6630 0.0120 0.2510 0.0 0.5
O1 0.8770 0.2550 0.6860 0.0 0.5
O1 0.8770 0.7450 0.6860 0.0 0.5
O1 0.1230 0.7450 0.3140 0.0 0.5
O1 0.6230 0.7550 0.3140 0.0 0.5
O1 0.3770 0.7550 0.6860 0.0 0.5
O1 0.3770 0.2450 0.6860 0.0 0.5
O1 0.6230 0.2450 0.3140 0.0 0.5
O1 0.7090 0.4910 0.8270 0.0 0.5
O1 0.7090 0.5090 0.8270 0.0 0.5
O1 0.2910 0.5090 0.1730 0.0 0.5
O1 0.7910 0.9910 0.1730 0.0 0.5
O1 0.2090 0.9910 0.8270 0.0 0.5
O1 0.2090 0.0090 0.8270 0.0 0.5
O1 0.7910 0.0090 0.1730 0.0 0.5
O1 0.9210 0.6760 0.7450 0.0 0.5
O1 0.9210 0.3240 0.7450 0.0 0.5
O1 0.0790 0.3240 0.2550 0.0 0.5
O1 0.5790 0.1760 0.2550 0.0 0.5
O1 0.4210 0.1760 0.7450 0.0 0.5
O1 0.4210 0.8240 0.7450 0.0 0.5
O1 0.5790 0.8240 0.2550 0.0 0.5
space
P 1
species
Na core 1.000
C core 0.712
O1 core -0.904
end
element
cova Na 0.1
end
buck inter
Na O1 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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