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fit relax opti conp molmec bond torsion comp fix

cell 
5.0000    5.0000   5.0000   90.00000   90.00000   90.00000
frac
 Na    0.0    0.0    0.0
 Na    1.0    1.0    0.0
 Na    1.0    0.0    1.0
 Na    0.0    1.0    1.0
 O    1.0    1.0    1.0
 O    0.0    0.0    1.0
 O    0.0    1.0    0.0
 O    1.0    0.0    0.0
space
P 1