115 lines
4.3 KiB
Plaintext
115 lines
4.3 KiB
Plaintext
LAMMPS data file for SiO2 zeolite with one methane moleclue
|
|
|
|
77 atoms
|
|
4 atom types
|
|
4 bonds
|
|
1 bond types
|
|
6 angles
|
|
1 angle types
|
|
-5.9266 5.9926 xlo xhi
|
|
-5.9266 5.9926 ylo yhi
|
|
-5.9266 5.9926 zlo zhi
|
|
|
|
Masses
|
|
|
|
1 28.0855
|
|
2 15.99491
|
|
3 12.0
|
|
4 1.008
|
|
|
|
Atoms
|
|
|
|
1 0 1 1.910418 0.00000 4.38651 2.18123
|
|
2 0 1 1.910418 0.00000 -4.38651 2.18123
|
|
3 0 1 1.910418 0.00000 4.38651 -2.18123
|
|
4 0 1 1.910418 0.00000 -4.38651 -2.18123
|
|
5 0 1 1.910418 2.18123 0.00000 4.38651
|
|
6 0 1 1.910418 2.18123 0.00000 -4.38651
|
|
7 0 1 1.910418 -2.18123 0.00000 4.38651
|
|
8 0 1 1.910418 -2.18123 0.00000 -4.38651
|
|
9 0 1 1.910418 4.38651 2.18123 0.00000
|
|
10 0 1 1.910418 -4.38651 2.18123 0.00000
|
|
11 0 1 1.910418 4.38651 -2.18123 0.00000
|
|
12 0 1 1.910418 -4.38651 -2.18123 0.00000
|
|
13 0 1 1.910418 4.38651 0.00000 -2.18123
|
|
14 0 1 1.910418 -4.38651 0.00000 -2.18123
|
|
15 0 1 1.910418 4.38651 0.00000 2.18123
|
|
16 0 1 1.910418 -4.38651 0.00000 2.18123
|
|
17 0 1 1.910418 0.00000 2.18123 -4.38651
|
|
18 0 1 1.910418 0.00000 2.18123 4.38651
|
|
19 0 1 1.910418 0.00000 -2.18123 -4.38651
|
|
20 0 1 1.910418 0.00000 -2.18123 4.38651
|
|
21 0 1 1.910418 2.18123 4.38651 0.00000
|
|
22 0 1 1.910418 2.18123 -4.38651 0.00000
|
|
23 0 1 1.910418 -2.18123 4.38651 0.00000
|
|
24 0 1 1.910418 -2.18123 -4.38651 0.00000
|
|
25 0 2 -0.955209 0.00000 -5.92660 2.64860
|
|
26 0 2 -0.955209 0.00000 -5.92660 -2.64860
|
|
27 0 2 -0.955209 2.64860 0.00000 -5.92660
|
|
28 0 2 -0.955209 -2.64860 0.00000 -5.92660
|
|
29 0 2 -0.955209 -5.92660 2.64860 0.00000
|
|
30 0 2 -0.955209 -5.92660 -2.64860 0.00000
|
|
31 0 2 -0.955209 -5.92660 0.00000 -2.64860
|
|
32 0 2 -0.955209 -5.92660 0.00000 2.64860
|
|
33 0 2 -0.955209 0.00000 2.64860 -5.92660
|
|
34 0 2 -0.955209 0.00000 -2.64860 -5.92660
|
|
35 0 2 -0.955209 2.64860 -5.92660 0.00000
|
|
36 0 2 -0.955209 -2.64860 -5.92660 0.00000
|
|
37 0 2 -0.955209 0.00000 3.45272 3.45272
|
|
38 0 2 -0.955209 0.00000 -3.45272 3.45272
|
|
39 0 2 -0.955209 0.00000 3.45272 -3.45272
|
|
40 0 2 -0.955209 0.00000 -3.45272 -3.45272
|
|
41 0 2 -0.955209 3.45272 0.00000 3.45272
|
|
42 0 2 -0.955209 3.45272 0.00000 -3.45272
|
|
43 0 2 -0.955209 -3.45272 0.00000 3.45272
|
|
44 0 2 -0.955209 -3.45272 0.00000 -3.45272
|
|
45 0 2 -0.955209 3.45272 3.45272 0.00000
|
|
46 0 2 -0.955209 -3.45272 3.45272 0.00000
|
|
47 0 2 -0.955209 3.45272 -3.45272 0.00000
|
|
48 0 2 -0.955209 -3.45272 -3.45272 0.00000
|
|
49 0 2 -0.955209 1.28702 1.28702 4.12598
|
|
50 0 2 -0.955209 -1.28702 -1.28702 4.12598
|
|
51 0 2 -0.955209 -1.28702 1.28702 -4.12598
|
|
52 0 2 -0.955209 1.28702 -1.28702 -4.12598
|
|
53 0 2 -0.955209 4.12598 1.28702 1.28702
|
|
54 0 2 -0.955209 4.12598 -1.28702 -1.28702
|
|
55 0 2 -0.955209 -4.12598 -1.28702 1.28702
|
|
56 0 2 -0.955209 -4.12598 1.28702 -1.28702
|
|
57 0 2 -0.955209 1.28702 4.12598 1.28702
|
|
58 0 2 -0.955209 -1.28702 4.12598 -1.28702
|
|
59 0 2 -0.955209 1.28702 -4.12598 -1.28702
|
|
60 0 2 -0.955209 -1.28702 -4.12598 1.28702
|
|
61 0 2 -0.955209 1.28702 1.28702 -4.12598
|
|
62 0 2 -0.955209 -1.28702 -1.28702 -4.12598
|
|
63 0 2 -0.955209 1.28702 -1.28702 4.12598
|
|
64 0 2 -0.955209 -1.28702 1.28702 4.12598
|
|
65 0 2 -0.955209 1.28702 4.12598 -1.28702
|
|
66 0 2 -0.955209 -1.28702 4.12598 1.28702
|
|
67 0 2 -0.955209 -1.28702 -4.12598 -1.28702
|
|
68 0 2 -0.955209 1.28702 -4.12598 1.28702
|
|
69 0 2 -0.955209 4.12598 1.28702 -1.28702
|
|
70 0 2 -0.955209 4.12598 -1.28702 1.28702
|
|
71 0 2 -0.955209 -4.12598 1.28702 1.28702
|
|
72 0 2 -0.955209 -4.12598 -1.28702 -1.28702
|
|
73 1 3 -0.66 0.00000 0.00000 0.00000
|
|
74 1 4 0.165 0.00000 -0.89000 -0.62930
|
|
75 1 4 0.165 0.00000 0.89000 -0.62930
|
|
76 1 4 0.165 -0.89000 0.00000 0.62930
|
|
77 1 4 0.165 0.89000 0.00000 0.62930
|
|
|
|
Bonds
|
|
|
|
1 1 73 74
|
|
2 1 73 75
|
|
3 1 73 76
|
|
4 1 73 77
|
|
|
|
Angles
|
|
|
|
1 1 74 73 75
|
|
2 1 74 73 76
|
|
3 1 74 73 77
|
|
4 1 75 73 76
|
|
5 1 75 73 77
|
|
6 1 76 73 77
|