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# Keywords:
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single conp comp full dist  
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# Options:
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name model_0                                                                    
cell
   5.739000   4.962000   7.971000  90.000000  90.000000  90.000000
fractional 
Ca    core 0.2403000 0.2500000 0.4151000 2.00000000 1.00000 0.00000             
C     core 0.0850000 0.2500000 0.7627000 0.99805000 1.00000 0.00000             
O     core 0.0952000 0.2500000 0.9231000 -0.9993500 1.00000 0.00000             
O     core 0.0870000 0.4729000 0.6801000 -0.9993500 1.00000 0.00000             
space
P N M A         
totalenergy          -169.6609925777 eV
buck     
O     core Ca    core  8839.30000     0.238130  0.000000      0.00 10.00
buck     
C     core O     core  3088.40000     0.126350  0.000000      0.00 10.00
buck     
O     core O     core  36010.8000     0.197560  0.000000      0.00 10.00
three      
C     core O     core O     core 9.3179      120.00000 &
  1.800  0.000  3.000  1.800  0.000  0.000
torsion      
O     cor C     cor O     cor O     cor 1.1392      -2 0.0000     &
 1.50 1.50 2.50 0.00
print    1
dump arag_full                                                   
