./iterations/neb0_image06_iter9.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.358517806553 0.535708099083 0.423020038132} C1 1 1
14 {} {0.339447904472 0.502712076204 0.53402733315} Si1 2 1
14 {} {0.413507379029 0.578401278142 0.418630986944} Si2 3 1
8 {} {0.342746758729 0.562923166436 0.60927353223} O1 4 1
8 {} {0.286505231852 0.480625604953 0.526100296229} O2 5 1
6 {} {0.371109930525 0.426734761748 0.569425092691} C2 6 1
6 {} {0.46224935697 0.521518145221 0.412241752643} C3 7 1
8 {} {0.415362986654 0.622220918962 0.513964588379} O3 8 1
8 {} {0.413978151797 0.628947902256 0.330796480426} O4 9 1
14 {} {0.234246924656 0.486285329751 0.556664007155} Si3 10 1
7 {} {0.214584950808 0.407598433831 0.588139123496} N1 11 1
14 {} {0.178556723035 0.403277348886 0.680010905363} Si4 12 1
14 {} {0.230173253292 0.337591108255 0.524173039319} Si5 13 1
7 {} {0.231397327367 0.349899183449 0.410538749107} N2 14 1
7 {} {0.131025556536 0.451575101884 0.672822766641} N3 15 1
1 {} {0.358064673599 0.495281008307 0.372946565997} H1 16 1
1 {} {0.333585290247 0.572833810931 0.400975335328} H2 17 1
1 {} {0.366511926285 0.595119700231 0.596220238128} H3 18 1
1 {} {0.367784224208 0.385726943661 0.520932908459} H4 19 1
1 {} {0.358443384544 0.408663226331 0.633926424235} H5 20 1
1 {} {0.406831067941 0.437706023895 0.577713420813} H6 21 1
1 {} {0.494492434474 0.547922736365 0.411869028037} H7 22 1
1 {} {0.461129053629 0.490187745389 0.351832967996} H8 23 1
1 {} {0.463177913236 0.487480143764 0.469595874069} H9 24 1
1 {} {0.440594806353 0.651566753653 0.524127085751} H10 25 1
1 {} {0.442413173183 0.637574257966 0.302303335628} H11 26 1
1 {} {0.228453428565 0.531968821344 0.634674452274} H12 27 1
1 {} {0.208719471088 0.512881620617 0.478975056594} H13 28 1
1 {} {0.165671155509 0.331567159915 0.68812792866} H14 29 1
1 {} {0.201593235317 0.427617486196 0.761878777333} H15 30 1
1 {} {0.276096657734 0.315913877579 0.549077480802} H16 31 1
1 {} {0.197048708227 0.284191865337 0.544476599413} H17 32 1
1 {} {0.257822565399 0.373960973537 0.382642007098} H18 33 1
1 {} {0.202925593286 0.360637916534 0.376584445404} H19 34 1
1 {} {0.130847938854 0.499175515562 0.69656513021} H20 35 1
1 {} {0.108368120756 0.445643041655 0.623036615665} H21 36 1
6 {} {0.583445871609 0.346974067715 0.308914258706} C4 37 1
14 {} {0.578782622362 0.380279569714 0.426051047888} Si6 38 1
14 {} {0.567501137986 0.257907513425 0.290935845719} Si7 39 1
8 {} {0.607458852876 0.331383475302 0.493953934753} O5 40 1
8 {} {0.601250454371 0.455508041994 0.430831912618} O6 41 1
6 {} {0.52001731948 0.388061154691 0.462899750671} C5 42 1
6 {} {0.506602066797 0.247262769797 0.267336578808} C6 43 1
8 {} {0.582709617343 0.219216513924 0.385229761657} O7 44 1
8 {} {0.597211102635 0.220940413118 0.211060233425} O8 45 1
14 {} {0.645066812875 0.500354039994 0.459585188999} Si8 46 1
7 {} {0.629488440811 0.581410238442 0.486567860944} N4 47 1
14 {} {0.636020689054 0.609129785954 0.596940784638} Si9 48 1
14 {} {0.605641381771 0.635149819792 0.40764286307} Si10 49 1
7 {} {0.616646098478 0.615995252313 0.297913287349} N5 50 1
7 {} {0.688918240456 0.628928350541 0.633249622791} N6 51 1
1 {} {0.564029756827 0.378733706854 0.262910822283} H22 52 1
1 {} {0.618779783811 0.352107508006 0.289303463904} H23 53 1
1 {} {0.605762516304 0.284309348343 0.476423173808} H24 54 1
1 {} {0.501230661379 0.420448327502 0.418044057811} H25 55 1
1 {} {0.518272073147 0.410499324582 0.529660545065} H26 56 1
1 {} {0.502718402263 0.339833477926 0.465027531479} H27 57 1
1 {} {0.497273997352 0.194157783532 0.26271610993} H28 58 1
1 {} {0.497346191772 0.271416691983 0.203974815209} H29 59 1
1 {} {0.486190710331 0.270146266544 0.320112782523} H30 60 1
1 {} {0.585471617825 0.17089005554 0.383000874033} H31 61 1
1 {} {0.584008872193 0.216864421873 0.152375889533} H32 62 1
1 {} {0.667070221882 0.471604657945 0.54025292249} H33 63 1
1 {} {0.676757280381 0.499999188284 0.382920058198} H34 64 1
1 {} {0.608498447374 0.671222524683 0.60363308832} H35 65 1
1 {} {0.619653783458 0.556134528303 0.658728399538} H36 66 1
1 {} {0.555857405875 0.634274851766 0.415216181294} H37 67 1
1 {} {0.622596181404 0.703984474049 0.42567920761} H38 68 1
1 {} {0.600346896608 0.577272174275 0.267844875813} H39 69 1
1 {} {0.648406310255 0.619400492543 0.273614710076} H40 70 1
1 {} {0.710110093208 0.591801404317 0.651081042804} H41 71 1
1 {} {0.705704996997 0.667885013809 0.606142455984} 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