-
Notifications
You must be signed in to change notification settings - Fork 3
/
Copy pathSI_PAH_baseline_geo.xyz
160 lines (160 loc) · 7.81 KB
/
SI_PAH_baseline_geo.xyz
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
018
PAH01
C 0.00000000 1.24083972 1.40154497
C -0.00000000 2.42377256 0.70896779
C -0.00000000 2.42376606 -0.70896851
C 0.00000000 1.24085686 -1.40155253
C 0.00000000 -1.24084706 -1.40154740
C -0.00000000 -2.42377030 -0.70897410
C -0.00000000 -2.42376018 0.70898029
C 0.00000000 -1.24086830 1.40155691
C 0.00000000 0.00001698 0.70596477
C 0.00000000 -0.00000584 -0.70597155
H 0.00000000 1.22982730 2.48995154
H -0.00000000 3.37752870 1.23354740
H -0.00000000 3.37752942 -1.23354705
H 0.00000000 1.22982606 -2.48994116
H 0.00000000 -1.22982688 -2.48995338
H -0.00000000 -3.37752848 -1.23355460
H -0.00000000 -3.37752863 1.23355103
H 0.00000000 -1.22982924 2.48994399
024
PAH02
C -3.64460939 0.71453756 -0.00000086
C -2.47065018 1.40526850 -0.00000013
C -1.21437281 0.71186817 -0.00000189
C 0.00000026 1.40269490 0.00000456
C 1.21437232 0.71187097 -0.00000079
C 1.21437230 -0.71187095 -0.00000554
C 2.47065054 -1.40527150 0.00000397
C 3.64460915 -0.71453744 -0.00000519
C 3.64460908 0.71453755 -0.00000002
C 2.47065061 1.40527134 0.00000198
C 0.00000024 -1.40269484 0.00000570
C -1.21437281 -0.71186828 -0.00000379
C -2.47065028 -1.40526823 0.00000242
C -3.64460929 -0.71453775 -0.00000188
H -4.60277914 1.23034794 0.00000045
H -2.45507487 2.49367126 -0.00000159
H -0.00000048 2.49190154 0.00000234
H 2.45507513 -2.49367228 0.00000083
H 4.60277981 -1.23034627 -0.00000001
H 4.60277981 1.23034626 -0.00000091
H 2.45507516 2.49367235 0.00000137
H -0.00000050 -2.49190156 0.00000229
H -2.45507490 -2.49367136 0.00000062
H -4.60277914 -1.23034792 -0.00000028
030
PAH05
C -4.86694508 -0.71746286 -0.00000194
C -3.69744132 -1.40751958 0.00000127
C -2.43280131 -0.71669406 -0.00000230
C -1.23169534 -1.40427006 0.00000044
C 0.00000128 -0.71270524 -0.00000103
C 1.23169288 -1.40426718 0.00000733
C 2.43280255 -0.71669526 -0.00000523
C 3.69744179 -1.40751415 0.00000642
C 4.86694366 -0.71746517 -0.00000992
C 4.86694276 0.71746578 0.00000504
C 3.69744301 1.40751090 0.00000096
C 2.43280286 0.71669520 0.00000073
C 1.23169317 1.40426658 0.00000340
C 0.00000113 0.71270696 -0.00000667
C -1.23169581 1.40426628 0.00000545
C -2.43280011 0.71669922 -0.00000765
C -3.69744401 1.40751186 0.00000091
C -4.86694161 0.71747052 -0.00000265
H -5.82748597 -1.22882265 0.00000348
H -3.68089845 -2.49598128 0.00000970
H -1.22364057 -2.49347374 0.00000556
H 1.22364028 -2.49347489 0.00000085
H 3.68089665 -2.49598269 -0.00000184
H 3.68089714 2.49598248 -0.00000098
H 1.22364112 2.49347438 -0.00000241
H -1.22363986 2.49347535 0.00000492
H -3.68089812 2.49598485 0.00000463
H -5.82748559 1.22882387 -0.00000013
H 5.82748571 -1.22882459 -0.00000840
H 5.82748591 1.22882320 0.00000235
036
PAH10
C 6.08997166 0.71913200 0.00000001
C 4.92308981 1.40908750 0.00000001
C 3.65355186 0.72004462 0.00000001
C 2.46019922 1.40579713 0.00000001
C 1.21704084 0.71515707 0.00000001
C -0.00000027 1.40413466 0.00000001
C -1.21704052 0.71515740 0.00000001
C -2.46019968 1.40579666 0.00000001
C -3.65355140 0.72004535 0.00000001
C -3.65355192 -0.72004490 0.00000001
C -4.92309155 -1.40908623 0.00000001
C -6.08996977 -0.71913289 0.00000001
C -6.08997025 0.71913272 0.00000001
C -4.92309115 1.40908634 0.00000001
C -2.46019891 -1.40579707 0.00000001
C -1.21704091 -0.71515732 0.00000001
C 0.00000011 -1.40413466 0.00000001
C 1.21704048 -0.71515715 0.00000001
C 2.46020016 -1.40579658 0.00000001
C 3.65355064 -0.72004505 0.00000001
C 4.92309135 -1.40908673 0.00000001
C 6.08997037 -0.71913263 0.00000001
H 7.05190455 1.22791125 0.00000000
H 4.90612237 2.49761012 0.00000001
H 2.44839106 2.49498437 0.00000001
H -0.00000001 2.49340634 0.00000000
H -2.44839106 2.49498444 0.00000001
H -4.90612233 -2.49761031 0.00000001
H -7.05190474 -1.22791132 0.00000000
H -7.05190473 1.22791131 0.00000000
H -4.90612234 2.49761030 0.00000001
H -2.44839108 -2.49498437 0.00000001
H -0.00000001 -2.49340633 0.00000000
H 2.44839104 -2.49498446 0.00000001
H 4.90612234 -2.49761021 0.00000001
H 7.05190466 -1.22791123 0.00000000
042
PAH25
C 7.31339195 0.72013634 0.00000001
C 6.14812913 1.41014224 0.00000001
C 4.87555889 0.72230192 0.00000001
C 3.68711976 1.40722336 0.00000001
C 2.43622020 0.71773421 0.00000001
C 1.22923403 1.40469846 0.00000001
C 0.00000460 0.71551488 0.00000001
C -1.22924149 1.40469873 0.00000001
C -2.43621629 0.71773546 0.00000001
C -3.68712064 1.40722287 0.00000001
C -4.87555580 0.72230179 0.00000001
C -6.14814444 1.41013426 0.00000001
C -7.31337694 0.72014292 0.00000001
C -7.31339716 -0.72013274 0.00000001
C -6.14812288 -1.41014480 0.00000001
C -4.87556295 -0.72230110 0.00000001
C -3.68711696 -1.40722448 0.00000001
C -2.43622127 -0.71773416 0.00000001
C -1.22923367 -1.40469861 0.00000001
C -0.00000464 -0.71551490 0.00000001
C 1.22924095 -1.40469890 0.00000001
C 2.43621721 -0.71773558 0.00000001
C 3.68711916 -1.40722319 0.00000001
C 4.87555782 -0.72230155 0.00000001
C 6.14814333 -1.41013414 0.00000001
C 7.31337778 -0.72014365 0.00000001
H 8.27616522 1.22729112 0.00000000
H 6.13107116 2.49869864 0.00000001
H 3.67295004 2.49638375 0.00000001
H 1.22411687 2.49395975 0.00000001
H -1.22411653 2.49395941 0.00000001
H -3.67294985 2.49638347 0.00000001
H -6.13107082 2.49870004 0.00000001
H -8.27616636 1.22729159 0.00000000
H -8.27616489 -1.22729112 0.00000000
H -6.13107127 -2.49869824 0.00000001
H -3.67295015 -2.49638351 0.00000001
H -1.22411686 -2.49395967 0.00000001
H 1.22411655 -2.49395942 0.00000001
H 3.67294986 -2.49638354 0.00000001
H 6.13107085 -2.49870015 0.00000001
H 8.27616637 -1.22729161 0.00000000