/usr/share/gdis/models/caso4.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.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 | opti conp prop mole comp
# CaSO4 data
cell
6.992 6.240 6.999 90.0 90.0 90.0
fractional
4
Ca 0.0000 -0.3478 0.2500
S 0.0000 -0.1556 0.7500
O 0.1700 -0.0157 0.7500
O 0.000 -0.2972 0.5814
space
C M C M
observables
elastic
1 1 11.30
elastic
2 2 9.38
elastic
3 3 18.6
elastic
4 4 0.92
elastic
5 5 3.28
elastic
6 6 2.66
elastic
1 2 1.52
elastic
1 3 1.64
elastic
2 3 3.18
end
species
Ca 2.00
S 1.36
O -0.84
end
observables
weight
12
1 2 3 4 5 6 7 8 9 10 11 12
100 100 100 10 10 10 10 10 10
100000 100000 100000
end
buck inter
Ca core O core 1651.35 0.2931 0.0 10.0 0 0 0
morse molmec
S core O core 5.000 1.200 1.505 0 0 0
buck inter
O core O core 103585.02 0.2000 25.980 0.0 15.0 0 0 0
three-body molmec
S core O core O core 15.0 109.47 0 0
accu
7.0
print 1
|