iterations/neb0_image02_iter59.sci output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
#MD System 2.0
@Title neb0_image02
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
WyckoffPosition int -1
@end
@data
6 {} {0.205369309054 0.528998372458 0.309324863481} C1 1 1
14 {} {0.259279176389 0.491450204349 0.268227304441} Si1 2 1
14 {} {0.158386902451 0.537063293875 0.229060313676} Si2 3 1
8 {} {0.271612332034 0.522843192596 0.169362618957} O1 4 1
8 {} {0.299372085654 0.512112232268 0.338469717947} O2 5 1
6 {} {0.256926864301 0.398236557052 0.261997502541} C2 6 1
6 {} {0.126708930261 0.457506839498 0.211506945295} C3 7 1
8 {} {0.182361928896 0.562760559593 0.134130607731} O3 8 1
8 {} {0.123213039023 0.598062592656 0.257666118385} O4 9 1
14 {} {0.350739287247 0.541133206202 0.344661991233} Si3 10 1
7 {} {0.385541169026 0.478591414914 0.386364765043} N1 11 1
14 {} {0.439649449113 0.475816621672 0.344071403156} Si4 12 1
14 {} {0.365320274749 0.423992960135 0.468671308903} Si5 13 1
7 {} {0.335742035836 0.461097302216 0.554261774112} N2 14 1
7 {} {0.461793391269 0.555358968666 0.349126211141} N3 15 1
1 {} {0.193729276998 0.50091166042 0.368234444429} H1 16 1
1 {} {0.213262731148 0.57992618323 0.333115819811} H2 17 1
1 {} {0.246477025102 0.544529081073 0.139105696038} H3 18 1
1 {} {0.251521228699 0.37483071614 0.327495595151} H4 19 1
1 {} {0.288608068187 0.379053392489 0.235231647969} H5 20 1
1 {} {0.230182019443 0.381659880729 0.216828681606} H6 21 1
1 {} {0.100413545049 0.464101684226 0.16111076834} H7 22 1
1 {} {0.110864551801 0.439855388696 0.273405040298} H8 23 1
1 {} {0.148970127995 0.417515246896 0.187948964161} H9 24 1
1 {} {0.163743441837 0.586365890708 0.0918137449778} H10 25 1
1 {} {0.0947712441606 0.585300898784 0.282973821702} H11 26 1
1 {} {0.367332350058 0.561645103805 0.255416725495} H12 27 1
1 {} {0.349371811691 0.599876774999 0.405975537399} H13 28 1
1 {} {0.463623015012 0.42327463316 0.396132245434} H14 29 1
1 {} {0.441463951368 0.457973732569 0.247440065826} H15 30 1
1 {} {0.334130808004 0.374712594862 0.428035594285} H16 31 1
1 {} {0.404936852215 0.389660427097 0.507990043583} H17 32 1
1 {} {0.304035045813 0.477075533751 0.542005868893} H18 33 1
1 {} {0.351098034149 0.492462160569 0.597850798069} H19 34 1
1 {} {0.48516901101 0.570174445732 0.304426398674} H20 35 1
1 {} {0.466586014818 0.578447585702 0.408945600953} H21 36 1
6 {} {0.655397209265 0.637635714325 0.502552062264} C4 37 1
14 {} {0.615736076825 0.573601984356 0.456176457978} Si6 38 1
14 {} {0.652486071463 0.724286702983 0.457488302902} Si7 39 1
8 {} {0.611829858338 0.582093865734 0.346835847203} O5 40 1
8 {} {0.636057712609 0.498981898833 0.479394402943} O6 41 1
6 {} {0.558969274747 0.579252160085 0.506564537552} C5 42 1
6 {} {0.604919646418 0.774754619216 0.502648835212} C6 43 1
8 {} {0.648180302369 0.713177806062 0.347244282766} O7 44 1
8 {} {0.700015066996 0.766365465229 0.472018442286} O8 45 1
14 {} {0.646337333206 0.420900249635 0.451652021143} Si8 46 1
7 {} {0.601003274194 0.368494170895 0.468774604936} N4 47 1
14 {} {0.580973519857 0.319877487791 0.380047343107} Si9 48 1
14 {} {0.576307869847 0.364412353037 0.575746667007} Si10 49 1
7 {} {0.611174091445 0.384202797995 0.660982955086} N5 50 1
7 {} {0.615160201915 0.256084972057 0.341724056806} N6 51 1
1 {} {0.651533871833 0.639021408236 0.575676487638} H22 52 1
1 {} {0.689593739505 0.619680995892 0.489346230256} H23 53 1
1 {} {0.624947910094 0.623425308094 0.323781599493} H24 54 1
1 {} {0.558682899921 0.570508941169 0.578997560463} H25 55 1
1 {} {0.537497372123 0.54126504533 0.475250161077} H26 56 1
1 {} {0.543993394888 0.628627764268 0.493840776913} H27 57 1
1 {} {0.60424601602 0.825166037639 0.473073688519} H28 58 1
1 {} {0.607120176236 0.780536850216 0.575586932206} H29 59 1
1 {} {0.572759259257 0.750685574087 0.487888376014} H30 60 1
1 {} {0.656576862461 0.750114122079 0.309017405332} H31 61 1
1 {} {0.70046699849 0.800790224071 0.51790229816} H32 62 1
1 {} {0.65757011256 0.415857649804 0.355003638872} H33 63 1
1 {} {0.685400840195 0.400669122732 0.506444510824} H34 64 1
1 {} {0.53921097472 0.288533084648 0.413919471728} H35 65 1
1 {} {0.573121064249 0.36293009837 0.301209850036} H36 66 1
1 {} {0.53835089986 0.412836653941 0.582780250997} H37 67 1
1 {} {0.559527487382 0.294675973152 0.587500213617} H38 68 1
1 {} {0.617167823366 0.433230543697 0.67789837614} H39 69 1
1 {} {0.638608432728 0.354880488706 0.676759339505} H40 70 1
1 {} {0.639940086651 0.267254628352 0.297685599916} H41 71 1
1 {} {0.624507875541 0.218112815371 0.382008195798} H42 72 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {30 20 15 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{30 0 0} {0 20 0} {0 0 15}} {{0.0333333333333 0 0} {0 0.05 0} {0 0 0.0666666666667}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
@data
56 41 0 0
50 47 0 0
2 0 0 0
58 42 0 0
44 38 0 0
70 50 0 0
69 49 0 0
34 14 0 0
48 46 0 0
52 36 0 0
6 2 0 0
49 48 0 0
62 45 0 0
21 6 0 0
7 2 0 0
22 6 0 0
8 2 0 0
27 9 0 0
33 13 0 0
37 36 0 0
23 6 0 0
59 42 0 0
12 10 0 0
54 41 0 0
51 36 0 0
61 44 0 0
16 0 0 0
19 5 0 0
20 5 0 0
13 12 0 0
1 0 0 0
43 38 0 0
10 9 0 0
68 49 0 0
53 39 0 0
3 1 0 0
47 46 0 0
60 43 0 0
4 1 0 0
18 5 0 0
5 1 0 0
67 48 0 0
26 9 0 0
32 13 0 0
46 45 0 0
17 3 0 0
11 10 0 0
9 4 0 0
15 0 0 0
25 8 0 0
31 12 0 0
42 38 0 0
64 47 0 0
24 7 0 0
29 11 0 0
40 37 0 0
39 37 0 0
41 37 0 0
66 48 0 0
57 42 0 0
38 36 0 0
65 47 0 0
30 12 0 0
28 11 0 0
71 50 0 0
45 40 0 0
35 14 0 0
55 41 0 0
14 11 0 0
63 45 0 0
@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
0 56 41 {0 0 0} 0
1 47 50 {0 0 0} 0
2 0 2 {0 0 0} 0
3 58 42 {0 0 0} 0
4 38 44 {0 0 0} 0
5 50 70 {0 0 0} 0
6 49 69 {0 0 0} 0
7 14 34 {0 0 0} 0
8 46 48 {0 0 0} 0
9 36 52 {0 0 0} 0
10 2 6 {0 0 0} 0
11 48 49 {0 0 0} 0
12 45 62 {0 0 0} 0
13 21 6 {0 0 0} 0
14 7 2 {0 0 0} 0
15 22 6 {0 0 0} 0
16 8 2 {0 0 0} 0
17 9 27 {0 0 0} 0
18 13 33 {0 0 0} 0
19 36 37 {0 0 0} 0
20 23 6 {0 0 0} 0
21 59 42 {0 0 0} 0
22 10 12 {0 0 0} 0
23 41 54 {0 0 0} 0
24 51 36 {0 0 0} 0
25 44 61 {0 0 0} 0
26 0 16 {0 0 0} 0
27 5 19 {0 0 0} 0
28 5 20 {0 0 0} 0
29 12 13 {0 0 0} 0
30 0 1 {0 0 0} 0
31 38 43 {0 0 0} 0
32 10 9 {0 0 0} 0
33 49 68 {0 0 0} 0
34 39 53 {0 0 0} 0
35 3 1 {0 0 0} 0
36 46 47 {0 0 0} 0
37 43 60 {0 0 0} 0
38 4 1 {0 0 0} 0
39 18 5 {0 0 0} 0
40 1 5 {0 0 0} 0
41 48 67 {0 0 0} 0
42 9 26 {0 0 0} 0
43 13 32 {0 0 0} 0
44 45 46 {0 0 0} 0
45 3 17 {0 0 0} 0
46 10 11 {0 0 0} 0
47 4 9 {0 0 0} 0
48 15 0 {0 0 0} 0
49 8 25 {0 0 0} 0
50 12 31 {0 0 0} 0
51 38 42 {0 0 0} 0
52 64 47 {0 0 0} 0
53 7 24 {0 0 0} 0
54 11 29 {0 0 0} 0
55 40 37 {0 0 0} 0
56 39 37 {0 0 0} 0
57 37 41 {0 0 0} 0
58 66 48 {0 0 0} 0
59 42 57 {0 0 0} 0
60 38 36 {0 0 0} 0
61 65 47 {0 0 0} 0
62 30 12 {0 0 0} 0
63 28 11 {0 0 0} 0
64 50 71 {0 0 0} 0
65 45 40 {0 0 0} 0
66 14 35 {0 0 0} 0
67 55 41 {0 0 0} 0
68 11 14 {0 0 0} 0
69 63 45 {0 0 0} 0
@end
@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end