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# 
# Keywords:
# 
opti conp mole prop phon noden comp
# 
# Options:
# 
title
CaCO3 potentials from Fisler, Gale and Cygan to be published
end
name aragonite                     
cell
   5.741000   4.961000   7.967000  90.000000  90.000000  90.000000
fractional    6
Ca    core 0.24050000 0.25000000 0.41510000   2.000000 1.0000 0.00000  
C     core 0.08520000 0.25000000 0.76210000   1.342000 1.0000 0.00000  
O     core 0.09560000 0.25000000 0.92220000   1.019000 1.0000 0.00000  
O     core 0.08730000 0.47350000 0.68070000   1.019000 1.0000 0.00000  
O     shel 0.09272322 0.25000000 0.91911013  -2.133000 1.0000 0.00000  
O     shel 0.08669328 0.46848258 0.68154250  -2.133000 1.0000 0.00000  
space
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name calcite                       
cell
   4.991000   4.991000  17.062000  90.000000  90.000000 120.000000
fractional    4
Ca    core 0.00000000 0.00000000 0.00000000   2.000000 1.0000 0.00000  
C     core 0.00000000 0.00000000 0.25000000   1.343539 1.0000 0.00000  
O     core 0.25730000 0.00000000 0.25000000   1.018487 1.0000 0.00000  
O     shel 0.25716771 0.00000000 0.25000000  -2.133000 1.0000 0.00000  
space
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