/usr/share/gdis/models/urea.gin is in gdis-data 0.90-5.
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title
example of a molecular crystal - urea
end
cell
5.56500 5.56500 4.68400 90.00000 90.00000 90.00000
fractional
C 0.0000 0.5000 0.3260 0.3800
O 0.0000 0.5000 0.5953 -0.3800
N 0.1459 0.6459 0.1766 -0.8300
H 0.2575 0.7575 0.2827 0.4150
H 0.1441 0.6441 -0.0380 0.4150
space
113
morse bond
C core O core 6.288000 2.060000 1.23000
morse bond
C core N core 4.206000 2.000000 1.32000
morse bond
H core N core 3.816000 2.280000 1.02600
lennard 12 6 inter
C core O core 39031.570000 35.266000 18.0
lennard 12 6 inter
C core N core 112494.667000 55.387000 18.0
lennard 12 6 inter
O core O core 11833.864000 21.633000 18.0
lennard 12 6 inter
N core O core 34106.919000 33.977000 18.0
lennard 12 6 inter
N core N core 98301.108000 53.362000 18.0
lennard 12 6 inter
C core C core 128737.614000 57.488000 18.0
three bond
C core N core O core 5.897000 121.000000
three bond
N core H core C core 3.252000 120.000000
three bond
N core H core H core 2.862000 120.000000
three bond
C core N core N core 8.846000 118.000000
torsion bond
O cor C cor N cor H cor 0.260200 -2
torsion bond
N cor C cor N cor H cor 0.002170 -2
torsion
O cor C cor N cor N cor 0.434000 -2 1.60 1.60 3.00 0.00
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