opti conp prop dist compare 
title 
alumina test file 
end 
cell 
4.7602   4.7602  12.9933  90.000000  90.000000 120.0 
frac 
Al core 0.000000   0.000000   0.352160  
Al shel 0.000000   0.000000   0.352160  
O  core 0.306240   0.000000   0.250000  
O  shel 0.306240   0.000000   0.250000  
space 
167 
species 
Al core  0.043 
Al shel  2.957 
O  core  0.513 
O  shel -2.513 
buckingham 
Al shel O shel 2409.505 0.2649  0.00 0.0 10.0 
O  shel O shel 25.410 0.6937 32.32 0.0 12.0 
spring
Al 403.98 
O 20.53 
output cif example1.cif