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single conp molmec

switch_min rfo  gnorm     0.100000

name caox
cell
6.290000 14.583000 10.116000  89.999999 109.460000 89.999999
fractional
Ca   core  0.96760  0.12430  0.05460 2.00000000 1.00000 0.00000
Ca   core  0.99680  0.12360  0.43570 2.00000000 1.00000 0.00000
C    core  0.98320  0.32010  0.24520 0.60000000 1.00000 0.00000
C    core  0.00090  0.42700  0.24920 0.60000000 1.00000 0.00000
C    core  0.51890  0.12660  0.18120 0.60000000 1.00000 0.00000
C    core  0.45050  0.11730  0.31310 0.60000000 1.00000 0.00000
O1   core  0.97560  0.28260  0.13220 -0.8000000 1.00000 0.00000
O1   core  0.00660  0.46590  0.13950 -0.8000000 1.00000 0.00000
O1   core  0.97990  0.28190  0.35500 -0.8000000 1.00000 0.00000
O1   core  0.00730  0.46580  0.36140 -0.8000000 1.00000 0.00000
O1   core  0.36140  0.14180  0.06900 -0.8000000 1.00000 0.00000
O1   core  0.72450  0.12270  0.19740 -0.8000000 1.00000 0.00000
O1   core  0.24380  0.12290  0.29570 -0.8000000 1.00000 0.00000
O1   core  0.60730  0.10680  0.42640 -0.8000000 1.00000 0.00000
O2   core  0.39320  0.34590  0.10220 -0.7642613 1.00000 0.00000
O2   core  0.59130  0.38290  0.39080 -0.7642613 1.00000 0.00000
H    core  0.48960  0.37095  0.04605 0.38213015 1.00000 0.00000
H    core  0.43072  0.28051  0.09538 0.38213015 1.00000 0.00000
H    core  0.47646  0.37740  0.44116 0.38213015 1.00000 0.00000
H    core  0.49268  0.37766  0.29118 0.38213015 1.00000 0.00000

space
P 1 21/c 1

elements
covalent 11  0.1000
covalent 19  0.1000
covalent 20  0.1000
end

species
Ca     core    2.000000
Na     core    1.000000
K      core    1.000000
O1     core   -0.800000
O2     core   -0.764261
C      core    0.600000
H      core    0.382130
end

buck inter
C     core C     core  993.63011     0.240472 10.055      0.000 15.000 1 1 0
buck inter
C     core O1    core  604.56823     0.278199 13.562      0.000 15.000 1 1 0
buck inter
C     core O2    core  1130.7548     0.246409 18.637      0.000 15.000 1 1 0
buck inter
O1    core O1    core  5161.9633     0.222373 19.968      0.000 15.000 1 1 0
buck inter
O1    core O2    core  482.14605     0.370000  23.000      0.000 15.000 1 1 0
buck inter
O2    core O2    core  10520.550     0.261400 50.286      0.000 15.000 1 1 0
buck inter
O1    core Ca    core  1976.9077     0.283009 .00000E+00  0.000 15.000 1 1 0
buck inter
O2    core Ca    core  2652.6303     0.275265 .00000E+00  0.000 15.000 1 1 0
buck inter
O1    core Na    core  2501.7615     0.248800 .00000E+00  0.000 15.000 0 0 0
buck inter
C     core Na    core  730.60340     0.306000 .00000E+00  0.000 15.000 0 0 0
buck inter
O1    core K     core   1959.291     0.286601 14.000    0.000 15.000 0 0 0
buck inter
O2    core K     core  12287.957     0.244061 25.000    0.000 15.000 0 0 0
buck inter
C     core K     core   6300.000     0.257758  0.000    0.000 15.000 0 0 0
harmonic molmec
H    O2    23.71711     0.96  0 0
three molmec
O2   H   H  2.45050   104.5   0 0
harmonic bond
C   O1        52.721    1.27800    0 0
harmonic bond
C   C         29.289    1.56400    0 0
three bond
C   O1  O1     6.895   127.20    0 0
three bond
C   C   O1    12.042   116.80    0 0
torsion bond
O1  C   C   O1    0.020142   -2 0  0
torsion intra
C   C   O1  O1    0.296115   -2 0  1.80 1.60 2.40 3.00 0

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