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dodecane.txt
125 lines (118 loc) · 1.54 KB
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dodecane.txt
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38 atoms
Coords
1 6.463187 -0.089441 4.377929
2 6.036084 -0.095174 3.367084
3 6.447057 0.771369 2.83209
4 6.405948 -0.996076 2.859589
5 4.525111 -0.05955 3.409065
6 4.142044 -0.925753 3.984544
7 4.182751 0.838177 3.961449
8 3.928994 -0.064199 2.010498
9 4.311779 0.802213 1.434243
10 4.271303 -0.962146 1.457568
11 2.410037 -0.0289 2.054783
12 2.027961 -0.895982 2.630572
13 2.068119 0.868714 2.608642
14 1.815954 -0.032916 0.655592
15 2.198117 0.833907 0.079448
16 2.157658 -0.930723 0.101942
17 0.29687 0.002339 0.699897
18 -0.085203 -0.864646 1.275845
19 -0.045099 0.900063 1.25354
20 -0.297089 -0.002021 -0.699354
21 0.085176 0.864609 -1.275721
22 0.044561 -0.900023 -1.252725
23 -1.816172 0.03336 -0.655153
24 -2.198373 -0.833594 -0.079261
25 -2.158113 0.931099 -0.101513
26 -2.410063 0.02911 -2.054425
27 -2.028142 0.896081 -2.630509
28 -2.067957 -0.868561 -2.608047
29 -3.929045 0.063758 -2.010446
30 -4.311563 -0.804066 -1.436173
31 -4.272102 0.960418 -1.455849
32 -4.52474 0.061366 -3.409201
33 -4.142945 0.929399 -3.98279
34 -4.180837 -0.834583 -3.963482
35 -6.035786 0.094097 -3.367676
36 -6.445404 -0.777032 -2.839168
37 -6.407733 0.990684 -2.854064
38 -6.462349 0.094624 -4.378773
Types
1 2
2 1
3 2
4 2
5 1
6 2
7 2
8 1
9 2
10 2
11 1
12 2
13 2
14 1
15 2
16 2
17 1
18 2
19 2
20 1
21 2
22 2
23 1
24 2
25 2
26 1
27 2
28 2
29 1
30 2
31 2
32 1
33 2
34 2
35 1
36 2
37 2
38 2
Charges
1 0
2 0
3 0
4 0
5 0
6 0
7 0
8 0
9 0
10 0
11 0
12 0
13 0
14 0
15 0
16 0
17 0
18 0
19 0
20 0
21 0
22 0
23 0
24 0
25 0
26 0
27 0
28 0
29 0
30 0
31 0
32 0
33 0
34 0
35 0
36 0
37 0
38 0