iterations/neb0_image09_iter42.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_image09
@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 {} {0.237765682217 0.523060495679 0.364057913595} C1 1 1
14 {} {0.288860871236 0.484966465221 0.322006221272} Si1 2 1
14 {} {0.19291239491 0.531014374714 0.284542143025} Si2 3 1
8 {} {0.304677078199 0.511722552702 0.222240459368} O1 4 1
8 {} {0.318661778551 0.519698675411 0.406544466441} O2 5 1
6 {} {0.292275966689 0.391663861891 0.319218798662} C2 6 1
6 {} {0.162026322392 0.451001686715 0.266932647925} C3 7 1
8 {} {0.218083296146 0.562187644588 0.193879406438} O3 8 1
8 {} {0.157436544684 0.589167266888 0.315673115515} O4 9 1
14 {} {0.372345817738 0.532280445396 0.390533187767} Si3 10 1
7 {} {0.387717851305 0.442719450319 0.418894775219} N1 11 1
14 {} {0.400808112173 0.413928511921 0.252262168948} Si4 12 1
14 {} {0.389631144541 0.408634689594 0.53281151952} Si5 13 1
7 {} {0.367974249751 0.450925639356 0.618790445986} N2 14 1
7 {} {0.290247064902 0.605008918087 0.0692088276221} N3 15 1
1 {} {0.228694335595 0.493842979283 0.42356913575} H1 16 1
1 {} {0.249206043977 0.572894497324 0.388119785429} H2 17 1
1 {} {0.280955780369 0.538913496627 0.193016914425} H3 18 1
1 {} {0.286783011238 0.367748421121 0.383937313019} H4 19 1
1 {} {0.32386060891 0.37175595762 0.293146751707} H5 20 1
1 {} {0.265675132325 0.375427682529 0.274375102549} H6 21 1
1 {} {0.135438857398 0.458124241579 0.217272936965} H7 22 1
1 {} {0.146316050496 0.434855934182 0.329976796711} H8 23 1
1 {} {0.183773657877 0.410007063388 0.244447801673} H9 24 1
1 {} {0.197845157284 0.581476041214 0.148431299933} H10 25 1
1 {} {0.128971787698 0.575131814751 0.342532800736} H11 26 1
1 {} {0.38302651725 0.548879298687 0.299811288497} H12 27 1
1 {} {0.387891422372 0.590857713838 0.460825164659} H13 28 1
1 {} {0.490005281696 0.499865861354 0.380037117037} H14 29 1
1 {} {0.450272189579 0.335680392373 0.210814657812} H15 30 1
1 {} {0.359966304578 0.347211625626 0.502363440281} H16 31 1
1 {} {0.438222378627 0.381537963796 0.562661442399} H17 32 1
1 {} {0.337320405898 0.473017155218 0.605325998104} H18 33 1
1 {} {0.384232602717 0.486988281034 0.65802218307} H19 34 1
1 {} {0.407906782306 0.550568843762 0.262402737396} H20 35 1
1 {} {0.17018732826 0.633314827101 0.105527339313} H21 36 1
6 {} {0.688774909648 0.661915489428 0.447812883333} C4 37 1
14 {} {0.662037979424 0.60605109924 0.46336742919} Si6 38 1
14 {} {0.632633551096 0.739905874874 0.394531457352} Si7 39 1
8 {} {0.5564834536 0.603011339398 0.388790795369} O5 40 1
8 {} {0.631465391559 0.506665049993 0.418438616707} O6 41 1
6 {} {0.650243973216 0.615238952827 0.680493849881} C5 42 1
6 {} {0.572680859341 0.775675420285 0.444720126499} C6 43 1
8 {} {0.617495669778 0.720135989688 0.288684475924} O7 44 1
8 {} {0.671994500735 0.801459383604 0.4011678127} O8 45 1
14 {} {0.616845878286 0.421396324506 0.397247511051} Si8 46 1
7 {} {0.56644906966 0.375868032194 0.413336622613} N4 47 1
14 {} {0.548122376878 0.324065337515 0.327844753921} Si9 48 1
14 {} {0.54681437086 0.366959219714 0.531610488208} Si10 49 1
7 {} {0.583545152688 0.386779882562 0.603354973503} N5 50 1
7 {} {0.580489617855 0.261391647201 0.283081324861} N6 51 1
1 {} {0.641360116285 0.649594034052 0.504607545586} H22 52 1
1 {} {0.728217355715 0.673252851774 0.458855070693} H23 53 1
1 {} {0.570848460694 0.617821832205 0.283513784053} H24 54 1
1 {} {0.636694331339 0.668063325648 0.777911409163} H25 55 1
1 {} {0.762017861877 0.452052201461 0.717911751107} H26 56 1
1 {} {0.566409841043 0.560670514106 0.535809220054} H27 57 1
1 {} {0.570565439653 0.827936862124 0.414288320053} H28 58 1
1 {} {0.573104503881 0.785494016546 0.517845659352} H29 59 1
1 {} {0.538619104199 0.755845219633 0.429509186783} H30 60 1
1 {} {0.620015623117 0.757300455265 0.242429675236} H31 61 1
1 {} {0.667971321061 0.821552861222 0.467721831103} H32 62 1
1 {} {0.622764247076 0.417336908628 0.292643271253} H33 63 1
1 {} {0.655386787522 0.398736117632 0.451896372945} H34 64 1
1 {} {0.504907138075 0.291845292295 0.357772523038} H35 65 1
1 {} {0.53766101541 0.369194023931 0.248560718332} H36 66 1
1 {} {0.513563558589 0.420549178859 0.568805920619} H37 67 1
1 {} {0.524193518807 0.298024454227 0.532638930912} H38 68 1
1 {} {0.583179850553 0.434670130238 0.625732130025} H39 69 1
1 {} {0.612357585359 0.359531913353 0.630774435093} H40 70 1
1 {} {0.60466901623 0.27325556246 0.239915852106} H41 71 1
1 {} {0.589118621509 0.221976018623 0.321967010209} 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