/usr/share/gdis/models/canamgk.gin is in gdis-data 0.90-5.
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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
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