iterations/neb0_image02_iter60.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 {} {0.205441626945 0.529032773221 0.309238665891} C1 1 1
14 {} {0.259316075954 0.491365806441 0.268220041713} Si1 2 1
14 {} {0.158401146961 0.537045803523 0.22910339736} Si2 3 1
8 {} {0.271629237865 0.522481134691 0.169174146822} O1 4 1
8 {} {0.299439676771 0.51215801591 0.338407848059} O2 5 1
6 {} {0.256904263092 0.398162336917 0.262180178712} C2 6 1
6 {} {0.12668491235 0.457514831264 0.211590075306} C3 7 1
8 {} {0.182274369836 0.56274495736 0.13408119951} O3 8 1
8 {} {0.123249453262 0.59800414798 0.258010517759} O4 9 1
14 {} {0.350784185655 0.541188243435 0.344776546354} Si3 10 1
7 {} {0.385603191705 0.478677374289 0.386473885355} N1 11 1
14 {} {0.439647365403 0.47572139714 0.343925749031} Si4 12 1
14 {} {0.365406007087 0.42401989576 0.468726977333} Si5 13 1
7 {} {0.335749332314 0.461020468735 0.554291821358} N2 14 1
7 {} {0.461832956316 0.555229097075 0.348798574056} N3 15 1
1 {} {0.193784933895 0.501083974229 0.368245695468} H1 16 1
1 {} {0.213314411863 0.579981114485 0.332952582261} H2 17 1
1 {} {0.246544560361 0.54441918565 0.139070159379} H3 18 1
1 {} {0.251444007801 0.374714382766 0.327644803134} H4 19 1
1 {} {0.288580233437 0.378959758606 0.235403780684} H5 20 1
1 {} {0.230164326951 0.381678166814 0.21692344986} H6 21 1
1 {} {0.100428292085 0.464173015599 0.161133477667} H7 22 1
1 {} {0.11078035209 0.439873727085 0.273428491348} H8 23 1
1 {} {0.148912403767 0.417484079432 0.188046381984} H9 24 1
1 {} {0.163615698568 0.586416135562 0.0918849831684} H10 25 1
1 {} {0.0947901787602 0.58516916358 0.283187701836} H11 26 1
1 {} {0.36742348011 0.561783636005 0.255625822536} H12 27 1
1 {} {0.349365867695 0.599880816742 0.406141757295} H13 28 1
1 {} {0.46362549476 0.423117518528 0.395903736654} H14 29 1
1 {} {0.44139540084 0.457759121787 0.247340686667} H15 30 1
1 {} {0.334257361456 0.374687642216 0.427985305625} H16 31 1
1 {} {0.405040851124 0.389705811012 0.508035259117} H17 32 1
1 {} {0.3040349477 0.476861970502 0.541828747814} H18 33 1
1 {} {0.350991104844 0.492540693512 0.597849034752} H19 34 1
1 {} {0.485308582812 0.569986945559 0.304277763777} H20 35 1
1 {} {0.466423667505 0.578457693307 0.408580468679} H21 36 1
6 {} {0.655454071311 0.637749092956 0.502512665144} C4 37 1
14 {} {0.61576145829 0.573659405149 0.456430558992} Si6 38 1
14 {} {0.65246099593 0.72442002818 0.457429327785} Si7 39 1
8 {} {0.611555955179 0.582180973581 0.34712716584} O5 40 1
8 {} {0.636177937163 0.499058713168 0.479439611086} O6 41 1
6 {} {0.559033154892 0.579217475801 0.507012160021} C5 42 1
6 {} {0.604868508085 0.774855206362 0.502611181647} C6 43 1
8 {} {0.648116653678 0.713200901617 0.34717940992} O7 44 1
8 {} {0.699944893973 0.766613234727 0.471751564908} O8 45 1
14 {} {0.64637666281 0.420939441967 0.451645212472} Si8 46 1
7 {} {0.601063278165 0.368554877283 0.468879995121} N4 47 1
14 {} {0.58094284005 0.319933057943 0.379847088059} Si9 48 1
14 {} {0.576365784238 0.364267611577 0.575509812658} Si10 49 1
7 {} {0.611161374311 0.384216696886 0.660723896059} N5 50 1
7 {} {0.61501489826 0.256040440499 0.341357087258} N6 51 1
1 {} {0.651648818413 0.639114306996 0.575653612463} H22 52 1
1 {} {0.689669033632 0.619918473023 0.489145537881} H23 53 1
1 {} {0.624807802325 0.623345049279 0.323852287553} H24 54 1
1 {} {0.558719979764 0.57069782669 0.579485090584} H25 55 1
1 {} {0.537659940505 0.541041679511 0.475840599568} H26 56 1
1 {} {0.543976588255 0.628476158276 0.493964157202} H27 57 1
1 {} {0.604211043725 0.82526742097 0.473034914573} H28 58 1
1 {} {0.607111510621 0.780681278004 0.575536859695} H29 59 1
1 {} {0.572685832094 0.750798325973 0.48795184972} H30 60 1
1 {} {0.656597433913 0.750078721038 0.308898403781} H31 61 1
1 {} {0.700420067379 0.800887160641 0.517800424878} H32 62 1
1 {} {0.657610639467 0.415912802629 0.355096000576} H33 63 1
1 {} {0.685465139018 0.400731300274 0.50650186047} H34 64 1
1 {} {0.539175392739 0.288751418102 0.413948094737} H35 65 1
1 {} {0.573162837779 0.363116290753 0.301123339263} H36 66 1
1 {} {0.538302289403 0.412488509887 0.582844202171} H37 67 1
1 {} {0.559687062845 0.294494472506 0.587455392184} H38 68 1
1 {} {0.617083674568 0.433463473145 0.677963303653} H39 69 1
1 {} {0.638732214564 0.354866675837 0.676908408208} H40 70 1
1 {} {0.639772301746 0.267160822107 0.29741369534} H41 71 1
1 {} {0.624289925973 0.21800275075 0.38144389207} 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