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opti conp comp mole bond phon

switch rfo gnorm 1.0

title
gibbsite fit 
end

name gibbsite
cell
   8.684000   5.078000   9.736000  90.000000  94.540000  90.000000
fractional 
Al   core  0.167900   0.529500   0.997700
Al   core  0.334400   0.023600   0.997600
O1   core  0.177900   0.218300   0.888500
O1   core  0.669200   0.655800   0.897700
O1   core  0.498400   0.131500   0.895600
O1   core  0.979500   0.629300   0.893200
O1   core  0.297100   0.717800   0.894800
O1   core  0.819400   0.149100   0.898500
O1   shel  0.177900   0.218300   0.888500
O1   shel  0.669200   0.655800   0.897700
O1   shel  0.498400   0.131500   0.895600
O1   shel  0.979500   0.629300   0.893200
O1   shel  0.297100   0.717800   0.894800
O1   shel  0.819400   0.149100   0.898500
H1    core  0.077262   0.136549   0.874464
H1    core  0.574642   0.552033   0.897494
H1    core  0.494353   0.110970   0.795476
H1    core  0.951158   0.814745   0.886939
H1    core  0.295768   0.716748   0.794078
H1    core  0.805904   0.161311   0.797539
space
P 1 21/N 1

element
covalent Al 0.1
end

species   4
Al    core    3.000
O1    core    0.948
O1    shel   -2.366
H1    core    0.418

# mine
buck inter
Al core   O1 shel       1342.86    0.2944   0.0        0.0 15.0    0 0 0
buck inter
Al core   H1 core        560.44    0.2906   0.0        0.0 15.0    0 0 0
buck inter
O1 shel   O1 shel       9999.97    0.1490   17.0       0.0 15.0    0 0 0
buck inter
O1 shel   H1 core        235.00    0.2500    0.0       0.0 15.0    0 0 0
morse bond
O1 core   H1 core          5.4246  2.2682    0.95                  0 0 0

spring
O1       60.1   0


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