iterations/neb0_image02_iter10.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 {} {0.205063277147 0.528743713089 0.309829594211} C1 1 1
14 {} {0.258999396156 0.491773509288 0.268111334022} Si1 2 1
14 {} {0.158366028028 0.537210969709 0.228853715899} Si2 3 1
8 {} {0.271610533143 0.524828464373 0.170270895822} O1 4 1
8 {} {0.299036370846 0.511972179978 0.338959371435} O2 5 1
6 {} {0.257053108468 0.39859855538 0.26101160815} C2 6 1
6 {} {0.12684427877 0.457467502503 0.211097421972} C3 7 1
8 {} {0.182868393792 0.562964285685 0.134565486454} O3 8 1
8 {} {0.12305409421 0.598374493253 0.255795842434} O4 9 1
14 {} {0.350528538625 0.54097686532 0.344112575823} Si3 10 1
7 {} {0.385255054414 0.478045628735 0.385694339529} N1 11 1
14 {} {0.43963143011 0.476412306563 0.344778977831} Si4 12 1
14 {} {0.364893068425 0.42386419837 0.468536733576} Si5 13 1
7 {} {0.335708666706 0.461580534159 0.553917074044} N2 14 1
7 {} {0.461614418412 0.556090940876 0.350993790629} N3 15 1
1 {} {0.193489450088 0.50009883144 0.368283845574} H1 16 1
1 {} {0.212949805626 0.579551133231 0.333984569721} H2 17 1
1 {} {0.24610763544 0.544947358786 0.139455454264} H3 18 1
1 {} {0.251905506807 0.375551057772 0.326805476772} H4 19 1
1 {} {0.288768351083 0.379506549206 0.234269589738} H5 20 1
1 {} {0.230289994939 0.381453111624 0.21633252263} H6 21 1
1 {} {0.10033620348 0.463695886182 0.161029445111} H7 22 1
1 {} {0.111311109621 0.439742789293 0.273299690244} H8 23 1
1 {} {0.149272469537 0.417679373508 0.18747838059} H9 24 1
1 {} {0.164392286879 0.586127846254 0.0913732449754} H10 25 1
1 {} {0.0946704272334 0.5859819245 0.28185991689} H11 26 1
1 {} {0.366866241246 0.560903405648 0.254269853658} H12 27 1
1 {} {0.349353684496 0.59974397969 0.405101606311} H13 28 1
1 {} {0.463665013852 0.424058068657 0.397406811893} H14 29 1
1 {} {0.441775284836 0.459123513528 0.248097029088} H15 30 1
1 {} {0.333389476396 0.374676739516 0.428253252059} H16 31 1
1 {} {0.404328529197 0.389550505821 0.507801276599} H17 32 1
1 {} {0.304109024203 0.478101357915 0.542975563597} H18 33 1
1 {} {0.351696302448 0.492020230416 0.597884712804} H19 34 1
1 {} {0.484510017542 0.57112304347 0.305098962654} H20 35 1
1 {} {0.467451920348 0.578357845776 0.410817503421} H21 36 1
6 {} {0.65509336032 0.637062036412 0.502803288224} C4 37 1
14 {} {0.615604609931 0.573254747882 0.454951458439} Si6 38 1
14 {} {0.652749751322 0.723752321358 0.458034796197} Si7 39 1
8 {} {0.613288618613 0.581578220065 0.345310035788} O5 40 1
8 {} {0.635356545313 0.498527558292 0.47922740706} O6 41 1
6 {} {0.558532883817 0.579414677752 0.504118095778} C5 42 1
6 {} {0.605166441616 0.774237496506 0.502740853309} C6 43 1
8 {} {0.648418376981 0.71299251656 0.347486965843} O7 44 1
8 {} {0.700331443954 0.765156753269 0.473613783072} O8 45 1
14 {} {0.645890302068 0.420653719268 0.451272399141} Si8 46 1
7 {} {0.600634052151 0.368522457191 0.469679653878} N4 47 1
14 {} {0.581124448641 0.319140258156 0.380855339076} Si9 48 1
14 {} {0.575827874051 0.365091101002 0.575352903623} Si10 49 1
7 {} {0.611197270219 0.383932007272 0.662876705113} N5 50 1
7 {} {0.616028402774 0.256573435149 0.343568529713} N6 51 1
1 {} {0.650984154276 0.638650837847 0.575894313912} H22 52 1
1 {} {0.689175052823 0.618368586746 0.490378270739} H23 53 1
1 {} {0.625633544383 0.623902708445 0.323448345559} H24 54 1
1 {} {0.558653222861 0.569489564636 0.576231014313} H25 55 1
1 {} {0.536519904157 0.542449031472 0.472272106676} H26 56 1
1 {} {0.544085104771 0.629354659222 0.493166248474} H27 57 1
1 {} {0.604403107418 0.824649531858 0.473293479049} H28 58 1
1 {} {0.607210019013 0.779746565842 0.575685128595} H29 59 1
1 {} {0.573099124247 0.7500679066 0.487516503992} H30 60 1
1 {} {0.656476040595 0.750393647869 0.309539170945} H31 61 1
1 {} {0.700705822273 0.800157296067 0.518242622328} H32 62 1
1 {} {0.657465012902 0.415595332678 0.354562722008} H33 63 1
1 {} {0.685121090253 0.400280446599 0.506158047993} H34 64 1
1 {} {0.539280265833 0.287306650267 0.413775907308} H35 65 1
1 {} {0.572870508003 0.362127272051 0.301340232171} H36 66 1
1 {} {0.538728696393 0.414519058817 0.582227669406} H37 67 1
1 {} {0.558744526427 0.295685948686 0.587700066651} H38 68 1
1 {} {0.617702215659 0.432563139997 0.677847822368} H39 69 1
1 {} {0.638180353894 0.354793335099 0.676050263992} H40 70 1
1 {} {0.640646059757 0.267622696352 0.299374016021} H41 71 1
1 {} {0.625584255153 0.218790716355 0.384804488479} 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