/usr/share/gdis/models/baso4.gin is in gdis-data 0.90-5.
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 | #
# Keywords:
#
opti comp prop phon noden conp molmec full rfo
#
# Options:
#
cell
8.950666 5.452931 7.153354 90.000000 90.000000 90.000000
fractional 5
Ba core 0.1868584 0.2500000 0.1588846 2.00000000 1.00000 0.00000
S core 0.4441985 0.7500000 0.1908629 1.36000000 1.00000 0.00000
O core 0.5956493 0.7500000 0.1157128 -0.8400000 1.00000 0.00000
O core 0.3282314 0.7500000 0.0463450 -0.8400000 1.00000 0.00000
O core 0.4242455 0.9660919 0.3099129 -0.8400000 1.00000 0.00000
space
P N M A
observables
elastic
1 1 9.5000
elastic
2 2 8.3600
elastic
3 3 11.0600
elastic
4 4 1.8100
elastic
5 5 2.9000
elastic
6 6 2.7700
elastic
1 2 5.1300
elastic
1 3 3.3600
elastic
2 3 3.2800
frequency
1 0.0000
end
species 3
Ba core 2.000000
S core 1.360000
O core -0.840000
buck
O core Ba core 4204.7937 0.290700 .00000E+00 0.000 10.000
buck inter
O core O core 103585.02 0.200000 25.980 0.000 15.000
morse intra bond
O core S core 5.0000000 1.2000 1.52029 0.0000
three bond intra
S core O core O core 7.1524 109.47
dump
|