iterations/neb0_image03_iter75.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_image03
@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 {} {0.207540319305 0.528267951045 0.314330625826} C1 1 1
14 {} {0.261433988339 0.491468354309 0.272427431815} Si1 2 1
14 {} {0.160798142651 0.536885169873 0.233037835755} Si2 3 1
8 {} {0.274534904119 0.52590546871 0.175364152145} O1 4 1
8 {} {0.300692084429 0.510880043774 0.343182854941} O2 5 1
6 {} {0.259661158302 0.39813490785 0.264637241271} C2 6 1
6 {} {0.129307081223 0.456989904834 0.215190190149} C3 7 1
8 {} {0.185356005758 0.562472736973 0.138843049728} O3 8 1
8 {} {0.125352921328 0.597809256216 0.259015516637} O4 9 1
14 {} {0.353018471579 0.540874090811 0.348216483522} Si3 10 1
7 {} {0.387645830035 0.47718816043 0.389683898831} N1 11 1
14 {} {0.442519494774 0.476339774174 0.349322606317} Si4 12 1
14 {} {0.367214660383 0.422623248324 0.473355315816} Si5 13 1
7 {} {0.338579562549 0.461624964709 0.557619280349} N2 14 1
7 {} {0.465451417312 0.555822520652 0.357764461287} N3 15 1
1 {} {0.195901485245 0.499347710671 0.372452492617} H1 16 1
1 {} {0.215345315874 0.579243126791 0.338393431244} H2 17 1
1 {} {0.248416635352 0.544545499188 0.143476909994} H3 18 1
1 {} {0.254667435736 0.375674119959 0.330707594577} H4 19 1
1 {} {0.291438002049 0.379252351768 0.238094923866} H5 20 1
1 {} {0.232989007136 0.380968597929 0.220386679762} H6 21 1
1 {} {0.10272098404 0.462941464712 0.165126114114} H7 22 1
1 {} {0.113927562078 0.438990413139 0.27751823818} H8 23 1
1 {} {0.152059244036 0.417442411629 0.191572167379} H9 24 1
1 {} {0.167018914356 0.585588992757 0.095185438886} H10 25 1
1 {} {0.0969274029415 0.585964073682 0.285828452062} H11 26 1
1 {} {0.369273646778 0.560183710009 0.257113184525} H12 27 1
1 {} {0.351959439943 0.599271245594 0.408788677492} H13 28 1
1 {} {0.466504628676 0.422892586753 0.403088094688} H14 29 1
1 {} {0.444499207371 0.459641096028 0.252333218673} H15 30 1
1 {} {0.335929945395 0.374468019891 0.432425126273} H16 31 1
1 {} {0.406629938008 0.389539403855 0.511728859603} H17 32 1
1 {} {0.306425811591 0.477826620937 0.547190795659} H18 33 1
1 {} {0.354591565751 0.491296754855 0.602111703485} H19 34 1
1 {} {0.487264895479 0.571527919454 0.308906361107} H20 35 1
1 {} {0.471661978133 0.577897351773 0.417596035321} H21 36 1
6 {} {0.652142630133 0.637445141645 0.498924623031} C4 37 1
14 {} {0.61254632666 0.573359668763 0.44998434231} Si6 38 1
14 {} {0.650005724896 0.723975619682 0.454055110691} Si7 39 1
8 {} {0.611723886054 0.581689046079 0.34020443919} O5 40 1
8 {} {0.632232507715 0.498187259014 0.474868539646} O6 41 1
6 {} {0.555320695865 0.579677552236 0.498338245102} C5 42 1
6 {} {0.602696964255 0.774487998779 0.498948365316} C6 43 1
8 {} {0.645225306571 0.713896087409 0.343361519691} O7 44 1
8 {} {0.697666532156 0.764738974281 0.46912814201} O8 45 1
14 {} {0.643178761509 0.420805712125 0.447304403746} Si8 46 1
7 {} {0.597865244839 0.368614254475 0.464712091928} N4 47 1
14 {} {0.578780223073 0.31952553548 0.377722585052} Si9 48 1
14 {} {0.57367545187 0.365899773208 0.572794490835} Si10 49 1
7 {} {0.610982430195 0.386018924818 0.662840448924} N5 50 1
7 {} {0.612859723374 0.257986886801 0.341297982213} N6 51 1
1 {} {0.648473403865 0.639121075678 0.572110940178} H22 52 1
1 {} {0.685895684284 0.617980798412 0.486492907879} H23 53 1
1 {} {0.623305514322 0.62463262876 0.31960455012} H24 54 1
1 {} {0.555590889505 0.569067568553 0.569956170614} H25 55 1
1 {} {0.532399132675 0.543897838852 0.46649962469} H26 56 1
1 {} {0.541179830188 0.630584012726 0.488434307136} H27 57 1
1 {} {0.601978600169 0.824871510729 0.469121894775} H28 58 1
1 {} {0.604636176249 0.779978602578 0.571953272822} H29 59 1
1 {} {0.570723300811 0.750255614553 0.4832086781} H30 60 1
1 {} {0.653836706841 0.750688986101 0.305987698982} H31 61 1
1 {} {0.698200660917 0.800505120219 0.514359412926} H32 62 1
1 {} {0.655156130417 0.415977997818 0.350070688907} H33 63 1
1 {} {0.682514318671 0.400380725989 0.501541588697} H34 64 1
1 {} {0.536779851752 0.287160777231 0.409090708691} H35 65 1
1 {} {0.570344701075 0.362473619951 0.296324289965} H36 66 1
1 {} {0.536760391335 0.415203833953 0.576626682216} H37 67 1
1 {} {0.556222761536 0.296740717893 0.582781055123} H38 68 1
1 {} {0.615231348627 0.428094183447 0.672265317268} H39 69 1
1 {} {0.633442086906 0.358267930646 0.670320562567} H40 70 1
1 {} {0.639277649334 0.268216159204 0.29444335661} H41 71 1
1 {} {0.623567150499 0.219104870197 0.382113641853} 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