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relax opti conp comp mole bond fix 
switch rfo gnorm 0.5
title
CAOH - ICSD collection code 202220
NaOH - ICSD collection code 61045
MgOH - ICSD collection code 81139
KOH - ISCD collection code 65163
end

name calcium hydroxide
cell
    3.592 3.592 4.906 90.0 90.0 120.0
frac 4
Ca core    0.000000  0.000000  0.0000
O  core    0.333333  0.666667  0.2340
O  shel    0.333333  0.666667  0.2340
H  core    0.333333  0.666667  0.4256
space
164

name sodium hydroxide
cell
    3.401 11.378 3.398 90.0 90.0 90.0
frac 4
Na  core  0.0  0.3381  0.25
O   core  0.0  0.1338  0.25
O   shel  0.0  0.1338  0.25
H   core  0.0  0.0520  0.25
space
63

name magnesium hydroxide
cell
    3.130 3.130 4.710 90.0 90.0 120.0
frac 4
Mg  core   0.000000  0.000000  0.000000
O   core   0.333333  0.666667  0.220100
O   shel   0.333333  0.666667  0.220100
H   core   0.333333  0.666667  0.420900
space
164

name potassium hydroxide
cell
    5.892 3.943 7.715 90.0 110.3 90.0
frac 4
K  core   0.766  0.255  0.063
O  core   0.443  0.264  0.210
O  shel   0.443  0.264  0.210
H  core   0.303  0.150  0.238
space
P 1 21/N 1

cutd 4.0

element
covalent Ca 0.1
covalent Na 0.1
covalent Mg 0.1
covalent K  0.1
end

species 7
Ca core  2.0
Na core  1.0
Mg core  2.0
K  core  1.0
O shel  -2.366
O core   0.948
H core   0.418

# fitted parameters 

buck inter
Na core  O shel    939.77   0.2978   0.0    0.0  8.0   0 0 0
buck inter
Na core  H core    244.06   0.2843   0.0    0.0  8.0   0 0 0
#buck inter
#Na core Na core    287.26   0.3066   0.0    0.0  8.0   0 0 0

buck inter
Mg core  O shel     967.90   0.3017  0.0    0.0  8.0   0 0 0
buck inter
Mg core  H core     480.42   0.3048  0.0    0.0  8.0   0 0 0
#buck inter
#Mg core Mg core     704.74   0.3000  0.0    0.0  8.0   0 0 0

buck inter
Ca core  O shel    1356.84   0.3208   0.0    0.0  8.0   0 0 0
buck inter
Ca core  H core     323.44   0.3016   0.0    0.0  8.0   0 0 0
#buck inter
#Ca core Ca core     600.00   0.3000   0.0    0.0  8.0   0 0 0

buck inter
K core  O shel   3209.90   0.2810   0.0    0.0  8.0   0 0 0
buck inter
K core  H core    404.67   0.2041   0.0    0.0  8.0   0 0 0
buck inter
K core  K core    738.33   0.3867   0.0    0.0  8.0   0 0 0

# fixed parameters (from gibbsite,bayerite and diaspore fit)

buck inter
O shel    O shel       9999.97    0.1490   17.0       0.0 15.0    0 0 0
buck inter
O shel    H core        235.00    0.2500    0.0       0.0 15.0    0 0 0
morse bond
O core    H core          5.4246  2.2682    0.95                  0 0 0

spring
O       60.1   0

print 1