lammps/examples/USER/reaction/tiny_polystyrene/2styrene_unreacted.data_template

2styrene_unreacted

32 atoms           
32 bonds           
48 angles           
64 dihedrals           
16 impropers           

Types

1 1
2 2
3 1
4 3
5 1
6 2
7 1
8 2
9 1
10 2
11 1
12 2
13 2
14 4
15 2
16 2
17 1
18 2
19 1
20 3
21 1
22 2
23 1
24 2
25 1
26 2
27 1
28 2
29 2
30 4
31 2
32 2

Charges

1 -0.129000
2 0.123700
3 0.026600
4 -0.018200
5 -0.129000
6 0.123700
7 -0.173400
8 0.140300
9 -0.113400
10 0.128800
11 -0.173400
12 0.140300
13 0.051600
14 -0.069600
15 0.035400
16 0.035400
17 -0.129000
18 0.123700
19 0.026600
20 -0.018200
21 -0.129000
22 0.123700
23 -0.173400
24 0.140300
25 -0.113400
26 0.128800
27 -0.173400
28 0.140300
29 0.051600
30 -0.069600
31 0.035400
32 0.035400

Coords

1 13.465815 0.682534 -1.658941
2 14.397816 1.221534 -1.658941
3 12.235815 1.392534 -1.658941
4 12.235815 2.892534 -1.658941
5 11.005816 0.682534 -1.658941
6 10.073815 1.221534 -1.658941
7 11.005816 -0.737466 -1.658941
8 10.073815 -1.276465 -1.658941
9 12.235815 -1.447465 -1.658941
10 12.235815 -2.524465 -1.658941
11 13.465815 -0.737466 -1.658941
12 14.397816 -1.276465 -1.658941
13 13.101815 3.297535 -1.301941
14 10.957815 3.441535 -2.220941
15 11.007814 4.183536 -2.319941
16 10.314816 2.618534 -2.514940
17 18.663515 0.855482 -1.372128
18 19.595514 1.394482 -1.372128
19 17.433512 1.565481 -1.372128
20 17.433512 3.065482 -1.372128
21 16.203512 0.855482 -1.372128
22 15.271511 1.394482 -1.372128
23 16.203512 -0.564518 -1.372128
24 15.271511 -1.103518 -1.372128
25 17.433512 -1.274518 -1.372128
26 17.433512 -2.351518 -1.372128
27 18.663515 -0.564518 -1.372128
28 19.595514 -1.103518 -1.372128
29 18.299513 3.470482 -1.015128
30 16.155512 3.614482 -1.934128
31 16.205513 4.356482 -2.033128
32 15.512512 2.791482 -2.228127

Bonds

1 1 1 2
2 2 1 3
3 2 1 11
4 3 3 4
5 2 3 5
6 4 13 4
7 5 4 14
8 1 5 6
9 2 5 7
10 1 7 8
11 2 7 9
12 1 9 10
13 2 9 11
14 1 11 12
15 6 15 14
16 6 16 14
17 1 17 18
18 2 17 19
19 2 17 27
20 3 19 20
21 2 19 21
22 4 29 20
23 5 20 30
24 1 21 22
25 2 21 23
26 1 23 24
27 2 23 25
28 1 25 26
29 2 25 27
30 1 27 28
31 6 31 30
32 6 32 30

Angles

1 1 3 1 2
2 1 11 1 2
3 2 3 1 11
4 3 1 3 4
5 2 1 3 5
6 3 5 3 4
7 4 3 4 13
8 5 3 4 14
9 6 13 4 14
10 1 3 5 6
11 2 3 5 7
12 1 7 5 6
13 1 5 7 8
14 2 5 7 9
15 1 9 7 8
16 1 7 9 10
17 2 7 9 11
18 1 11 9 10
19 2 1 11 9
20 1 1 11 12
21 1 9 11 12
22 7 15 14 4
23 7 16 14 4
24 8 15 14 16
25 1 19 17 18
26 1 27 17 18
27 2 19 17 27
28 3 17 19 20
29 2 17 19 21
30 3 21 19 20
31 4 19 20 29
32 5 19 20 30
33 6 29 20 30
34 1 19 21 22
35 2 19 21 23
36 1 23 21 22
37 1 21 23 24
38 2 21 23 25
39 1 25 23 24
40 1 23 25 26
41 2 23 25 27
42 1 27 25 26
43 2 17 27 25
44 1 17 27 28
45 1 25 27 28
46 7 31 30 20
47 7 32 30 20
48 8 31 30 32

Dihedrals

1 1 2 1 3 4
2 2 5 3 1 2
3 3 11 1 3 4
4 4 11 1 3 5
5 2 9 11 1 2
6 5 2 1 11 12
7 4 3 1 11 9
8 2 3 1 11 12
9 6 1 3 4 13
10 7 1 3 4 14
11 6 5 3 4 13
12 7 5 3 4 14
13 2 1 3 5 6
14 4 1 3 5 7
15 1 6 5 3 4
16 3 7 5 3 4
17 8 3 4 14 15
18 8 3 4 14 16
19 9 13 4 14 15
20 9 13 4 14 16
21 2 3 5 7 8
22 4 3 5 7 9
23 5 6 5 7 8
24 2 9 7 5 6
25 2 5 7 9 10
26 4 5 7 9 11
27 5 8 7 9 10
28 2 11 9 7 8
29 4 7 9 11 1
30 2 7 9 11 12
31 2 1 11 9 10
32 5 10 9 11 12
33 1 18 17 19 20
34 2 21 19 17 18
35 3 27 17 19 20
36 4 27 17 19 21
37 2 25 27 17 18
38 5 18 17 27 28
39 4 19 17 27 25
40 2 19 17 27 28
41 6 17 19 20 29
42 7 17 19 20 30
43 6 21 19 20 29
44 7 21 19 20 30
45 2 17 19 21 22
46 4 17 19 21 23
47 1 22 21 19 20
48 3 23 21 19 20
49 8 19 20 30 31
50 8 19 20 30 32
51 9 29 20 30 31
52 9 29 20 30 32
53 2 19 21 23 24
54 4 19 21 23 25
55 5 22 21 23 24
56 2 25 23 21 22
57 2 21 23 25 26
58 4 21 23 25 27
59 5 24 23 25 26
60 2 27 25 23 24
61 4 23 25 27 17
62 2 23 25 27 28
63 2 17 27 25 26
64 5 26 25 27 28

Impropers

1 1 3 1 11 2
2 2 1 3 5 4
3 3 3 4 13 14
4 1 3 5 7 6
5 1 5 7 9 8
6 1 7 9 11 10
7 1 1 11 9 12
8 4 15 14 16 4
9 1 19 17 27 18
10 2 17 19 21 20
11 3 19 20 29 30
12 1 19 21 23 22
13 1 21 23 25 24
14 1 23 25 27 26
15 1 17 27 25 28
16 4 31 30 32 20