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opti conp molmec comp 

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