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opti conp molmec bond torsion comp 
cell 
3.400    5.156   9.055   90.000   95.600   90.000
frac 
 Li   -0.05670   -0.01344    0.29179
  O    0.13313    0.23698    0.13379
  O    0.23847    0.22028   -0.10649
  C    0.10582    0.13418    0.00738
space
P 1 21/n 1

species
Li 1
O -0.81548
C 0.63096

#observables
#weights 2
#4 20
#25  25
#end

#variables
#charge 2
#C O
#end

print 
1
element
cova Li 0.1
end


lennard 9 6 x13 
C    C    1070.4224   24.8673   15 0 0 
lennard 9 6 x13 
C    O     855.6238   22.4938   15 0 0 
lennard 9 6 x13 
O    O     702.3115   20.2177   15 0 0 

lennard 9 6 
C   Li     107.5272    5.6610   15 1 1 
lennard 9 6 
O   Li      82.4289    4.4508   15 0 0 
lennard 9 6 
Li  Li       4.1141    0.6930   15 0 0


morse molmec
C    O    159.9105   0.2008   1.23  0 0 0
morse molmec
C    C    268.8586   0.2384   1.54  0 0 0

three-body molmec
C     O     O     14.7920   123.000000  0 0
three-body molmec
C     C     O      4.9180   120.000000  0 0

torsion molmec
O     C     C     O     0.05091   +2   180  0
torsion molmec
C     C     O     O     0.18864   +2   180  1.80  1.60  2.40  3.00  0





 
#harmonic molmec
#C    O    46.8331 1.25 0 0
#harmonic molmec kcal
#C    C   532.8     1.50  0 0
#three-body molmec
#C    O    O    12.5756 123.0 0 0 
#three-body molmec kcal
#C    O    C   136.0    120.0  0  0 
#torsion molmec kcal
#O    C    C   O    0.45 +2 180 0
#torsion intra kcal
#C    C   O    O    5.0 +2 180 1.8 1.6 2.4 3.0 0