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single conp mole

title
CaCO3 modified  fgc pote.                                                       
end

name calcite
cell
4.980182 4.980182 17.071573  89.999999 89.999999 119.999999
fractional
Ca   core   0.000000   0.000000   0.000000 2.00000000 1.00000 0.00000
C    core   0.000000   0.000000   0.250000 1.34353899 1.00000 0.00000
O    core   0.252654   0.000000   0.250000 1.01848700 1.00000 0.00000
O    shel   0.253238   0.000000   0.250000 -2.1330000 1.00000 0.00000

space
R -3 c

elements
covalent 25  0.0000
covalent 26  0.0000
covalent 27  0.0000
covalent 28  0.0000
covalent 30  0.0000
covalent 48  0.0000
end

species
Cd     core    2.000000
Mn     core    2.000000
Mg     core    2.000000
Zn     core    2.000000
Ni     core    2.000000
Co     core    2.000000
Fe     core    2.000000
Ca     core    2.000000
C      core    1.343539
O      core    1.018487
O      shel   -2.133000
end

buck intra     
O     core O     core  4030.30000     0.245497 0.0000000      0.00  2.50

buck     
Ca    core O     shel  2154.06000     0.289118 0.0000000      0.00 10.00

buck inter     
O     shel O     shel  64727.5050     0.198914  21.84357      0.00 15.00

buck     
Cd    core O     shel  4329.81000     0.256300 0.0000000      0.00 10.00

buck     
Mg    core O     shel  1039.58460     0.289329 0.0000000      0.00 10.00

buck     
Co    core O     shel  1095.59850     0.286300 0.0000000      0.00 10.00

buck     
Fe    core O     shel  2152.98610     0.265068 0.0000000      0.00 10.00

buck     
Mn    core O     shel  2000.93570     0.272681 0.0000000      0.00 10.00

buck     
Ni    core O     shel  1634.46190     0.266612 0.0000000      0.00 10.00

buck     
Zn    core O     shel  1029.39000     0.289100 0.0000000      0.00 10.00

morse intra bond
C     core O     core 5.0000000     2.5228      1.19820  0.0000

spring
O      52.739130     10000.000    

three bond intra
C     core O     core O     core 1.7765     120.00    

outofplane bond intra
C     cor O     cor O     cor O     cor 8.8279