/usr/share/gdis/models/calcite.gin is in gdis-data 0.90-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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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
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