iterations/neb0_image06_iter65.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_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 {} {0.217936863431 0.526210130918 0.330131015063} C1 1 1
14 {} {0.271131655529 0.488724265248 0.288456983345} Si1 2 1
14 {} {0.171310683977 0.534892693969 0.250017038777} Si2 3 1
8 {} {0.284064794182 0.5186263524 0.189033781904} O1 4 1
8 {} {0.308612782597 0.513312633055 0.362081610761} O2 5 1
6 {} {0.270444036077 0.395580209779 0.283676401599} C2 6 1
6 {} {0.140098190791 0.454978312345 0.231808282971} C3 7 1
8 {} {0.195861144762 0.562469834561 0.156644407946} O3 8 1
8 {} {0.135588906509 0.594789383619 0.27922256862} O4 9 1
14 {} {0.360386562678 0.53797932743 0.363708010047} Si3 10 1
7 {} {0.393088674275 0.471289155212 0.400132523102} N1 11 1
14 {} {0.443746374893 0.47001045128 0.344753553927} Si4 12 1
14 {} {0.376565069408 0.419876423108 0.489237287571} Si5 13 1
7 {} {0.348646691351 0.459024817721 0.574997671768} N2 14 1
7 {} {0.451304163792 0.554954924313 0.326439311876} N3 15 1
1 {} {0.206871425211 0.498009539496 0.389267294553} H1 16 1
1 {} {0.226614950799 0.576872485495 0.35367826113} H2 17 1
1 {} {0.259529985547 0.542126952395 0.159602696511} H3 18 1
1 {} {0.265081765708 0.372370590426 0.349266242442} H4 19 1
1 {} {0.302089520574 0.376339754032 0.256875836366} H5 20 1
1 {} {0.24373961418 0.378648888223 0.238602916906} H6 21 1
1 {} {0.113528179615 0.461525563089 0.181952655829} H7 22 1
1 {} {0.12448807617 0.438061139951 0.294378278497} H8 23 1
1 {} {0.162041633565 0.414455742943 0.208609992144} H9 24 1
1 {} {0.177094848513 0.584462674153 0.112884609945} H10 25 1
1 {} {0.107514849625 0.580875208486 0.305183827994} H11 26 1
1 {} {0.376123560163 0.558474392899 0.273858149175} H12 27 1
1 {} {0.36340253469 0.596108943851 0.426694026692} H13 28 1
1 {} {0.477503780544 0.438588727438 0.403914097613} H14 29 1
1 {} {0.446701570763 0.433661450372 0.256888841622} H15 30 1
1 {} {0.345237158526 0.368631937766 0.454701604152} H16 31 1
1 {} {0.416949710849 0.388027644004 0.528313500805} H17 32 1
1 {} {0.31695070681 0.475456141958 0.5649878579} H18 33 1
1 {} {0.364259150049 0.489664715074 0.619215322102} H19 34 1
1 {} {0.484392411743 0.567819014208 0.313803117943} H20 35 1
1 {} {0.438150312764 0.58677279567 0.371305150864} H21 36 1
6 {} {0.652748967641 0.642871421542 0.482073178113} C4 37 1
14 {} {0.611874151861 0.577449699334 0.444715148285} Si6 38 1
14 {} {0.642659564068 0.728261358973 0.435315387208} Si7 39 1
8 {} {0.594496112271 0.587333154396 0.339934577141} O5 40 1
8 {} {0.630588117004 0.501079905916 0.458358099366} O6 41 1
6 {} {0.561419481513 0.581605544608 0.516546454171} C5 42 1
6 {} {0.59281079394 0.775472764575 0.479912600983} C6 43 1
8 {} {0.637794712343 0.715544376281 0.325447099012} O7 44 1
8 {} {0.687846651695 0.775498156273 0.448921886792} O8 45 1
14 {} {0.634657080523 0.422221962739 0.430900045234} Si8 46 1
7 {} {0.587565391549 0.372236243808 0.447658434811} N4 47 1
14 {} {0.567867526327 0.322474525871 0.360587527488} Si9 48 1
14 {} {0.563130148616 0.367323457107 0.555700620251} Si10 49 1
7 {} {0.598784247617 0.386010766041 0.642361914546} N5 50 1
7 {} {0.602223527401 0.259295520183 0.321449172005} N6 51 1
1 {} {0.645902483412 0.644256752596 0.554380996804} H22 52 1
1 {} {0.688481549015 0.631669666421 0.474720865375} H23 53 1
1 {} {0.608422157032 0.623902124655 0.306756909847} H24 54 1
1 {} {0.567274471769 0.588468653786 0.587989135216} H25 55 1
1 {} {0.546666701469 0.530754933227 0.505779388518} H26 56 1
1 {} {0.537655769774 0.618390643781 0.491591891364} H27 57 1
1 {} {0.59153051378 0.826115958994 0.450761129715} H28 58 1
1 {} {0.594543836766 0.781999239984 0.552705228059} H29 59 1
1 {} {0.560359803837 0.752157912561 0.465348174198} H30 60 1
1 {} {0.643258003757 0.752859347033 0.285561535069} H31 61 1
1 {} {0.687773277512 0.806567383306 0.498402570134} H32 62 1
1 {} {0.644259974187 0.416499300137 0.332892406007} H33 63 1
1 {} {0.673174635089 0.399145355846 0.484558114781} H34 64 1
1 {} {0.526067549957 0.289756840496 0.392853675712} H35 65 1
1 {} {0.559552210892 0.36508752655 0.280116736914} H36 66 1
1 {} {0.525765361403 0.415967189736 0.5646352065} H37 67 1
1 {} {0.545795762413 0.297438174036 0.566293109453} H38 68 1
1 {} {0.604126492483 0.434304139748 0.657742860295} H39 69 1
1 {} {0.62566674894 0.357814403992 0.655672711105} H40 70 1
1 {} {0.626622986008 0.269916734058 0.27623862058} H41 71 1
1 {} {0.611258841531 0.219878705973 0.360599526667} 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