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lammps/examples/USER/eff/CH4/data.ch4
5a5b74f63150efficient_neuronet

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data.ch4
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Created by AJB
15 atoms
3 atom types
-500.0 500.0 xlo xhi
-500.0 500.0 ylo yhi
-500.0 500.0 zlo zhi
Masses
1 12.01070 # C nuclei mass
2 1.000794 # H nuclei mass
3 1.000000 # electron mass
Atoms
#id|type|q|spin|eradius|x|y|z|
1 1 6.0 0 0.0 0.0 0.0 0.0
2 2 1.0 0 0.0 1.0 1.0 1.0
3 2 1.0 0 0.0 -1.0 -1.0 1.0
4 2 1.0 0 0.0 1.0 -1.0 -1.0
5 2 1.0 0 0.0 -1.0 1.0 -1.0
6 3 0.0 -1 0.5 0.0 0.0 0.0
7 3 0.0 -1 1.0 1.0 1.0 1.0
8 3 0.0 -1 1.0 -1.0 -1.0 1.0
9 3 0.0 -1 1.0 1.0 -1.0 -1.0
10 3 0.0 -1 1.0 -1.0 1.0 -1.0
11 3 0.0 1 0.5 0.0 0.0 0.0
12 3 0.0 1 1.0 1.0 1.0 1.0
13 3 0.0 1 1.0 -1.0 -1.0 1.0
14 3 0.0 1 1.0 1.0 -1.0 -1.0
15 3 0.0 1 1.0 -1.0 1.0 -1.0
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