iterations/neb0_image09_iter15.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 {} {0.22372931198 0.525300376562 0.340037815172} C1 1 1
14 {} {0.27770979941 0.488351266685 0.298291129699} Si1 2 1
14 {} {0.177056130297 0.53377134849 0.259046006507} Si2 3 1
8 {} {0.290262915949 0.521376354612 0.20041493865} O1 4 1
8 {} {0.317607296525 0.508721257587 0.369253332786} O2 5 1
6 {} {0.27572159728 0.395131410978 0.291212657243} C2 6 1
6 {} {0.14550432634 0.4540546577 0.241298397861} C3 7 1
8 {} {0.201556299683 0.559721756329 0.164829299589} O3 8 1
8 {} {0.141693826795 0.594850814384 0.285992987145} O4 9 1
14 {} {0.3691454553 0.537527903104 0.374082147127} Si3 10 1
7 {} {0.403208448503 0.474241414011 0.416685655694} N1 11 1
14 {} {0.455788302614 0.470446516819 0.371564298208} Si4 12 1
14 {} {0.383356584907 0.420282600793 0.499029183929} Si5 13 1
7 {} {0.354385879675 0.458241733452 0.584082354271} N2 14 1
7 {} {0.471147548798 0.555048231995 0.367540879745} N3 15 1
1 {} {0.212141965289 0.496670915755 0.398519273444} H1 16 1
1 {} {0.231594655204 0.576119307943 0.364224719696} H2 17 1
1 {} {0.264742714967 0.541504332834 0.169679789076} H3 18 1
1 {} {0.270565611513 0.372134797695 0.357047129011} H4 19 1
1 {} {0.307438241199 0.376078727724 0.264467527937} H5 20 1
1 {} {0.248943688201 0.378015245947 0.246534149292} H6 21 1
1 {} {0.11898862963 0.460255383605 0.19124769977} H7 22 1
1 {} {0.129979284735 0.436317244849 0.303506203245} H8 23 1
1 {} {0.167919389343 0.414253262036 0.2177006709} H9 24 1
1 {} {0.183046166494 0.582719467291 0.121564056719} H10 25 1
1 {} {0.113317555084 0.582522955742 0.312090690602} H11 26 1
1 {} {0.385393119656 0.557439403289 0.284415811908} H12 27 1
1 {} {0.368035921397 0.596264322921 0.435320308966} H13 28 1
1 {} {0.482151821336 0.421833473406 0.426742532078} H14 29 1
1 {} {0.460450940383 0.454359281565 0.276689052273} H15 30 1
1 {} {0.352007356784 0.371161153668 0.458598733377} H16 31 1
1 {} {0.422998290924 0.386115593041 0.537959556958} H17 32 1
1 {} {0.322759966319 0.47463613872 0.573211047279} H18 33 1
1 {} {0.370352715074 0.488565020056 0.628154637725} H19 34 1
1 {} {0.500388242113 0.566734964601 0.335378004242} H20 35 1
1 {} {0.476062010418 0.576027939682 0.428930524588} H21 36 1
6 {} {0.637356845075 0.6409636245 0.4724463562} C4 37 1
14 {} {0.599417517491 0.577631321826 0.425972824285} Si6 38 1
14 {} {0.634188135567 0.727167019943 0.427757140981} Si7 39 1
8 {} {0.594043421039 0.585086968857 0.316192522073} O5 40 1
8 {} {0.616700990018 0.501858792644 0.448736418178} O6 41 1
6 {} {0.54609515983 0.586212461569 0.482873906623} C5 42 1
6 {} {0.586521321175 0.777617591141 0.472468291236} C6 43 1
8 {} {0.62981919701 0.716323705801 0.317212938122} O7 44 1
8 {} {0.681674159942 0.768631899467 0.443401313215} O8 45 1
14 {} {0.627277822287 0.423950711444 0.42108563037} Si8 46 1
7 {} {0.581981551052 0.371908311608 0.439394540337} N4 47 1
14 {} {0.562473124501 0.322491946581 0.350740321542} Si9 48 1
14 {} {0.55726629761 0.368495773554 0.54567506924} Si10 49 1
7 {} {0.592633132963 0.387295453568 0.632481020708} N5 50 1
7 {} {0.597412349483 0.259952456548 0.313353041605} N6 51 1
1 {} {0.632274654097 0.641954304996 0.545285147171} H22 52 1
1 {} {0.67105816696 0.622053470143 0.46016637842} H23 53 1
1 {} {0.606785460326 0.627115143684 0.293482944252} H24 54 1
1 {} {0.5416584895 0.573729654631 0.553068223621} H25 55 1
1 {} {0.530003553386 0.54307397228 0.452067431802} H26 56 1
1 {} {0.527198633328 0.631455727377 0.464625773773} H27 57 1
1 {} {0.585753667514 0.828073654957 0.443065675066} H28 58 1
1 {} {0.588557950131 0.783152697284 0.545419650982} H29 59 1
1 {} {0.554431616465 0.753506156523 0.457311850694} H30 60 1
1 {} {0.637803312747 0.753802213443 0.279325415565} H31 61 1
1 {} {0.682046500204 0.803622610316 0.488049059215} H32 62 1
1 {} {0.638800439778 0.419030109146 0.324313880373} H33 63 1
1 {} {0.666460036083 0.403743823937 0.475920917853} H34 64 1
1 {} {0.520639004169 0.290656313209 0.383567185949} H35 65 1
1 {} {0.554212166299 0.365552971901 0.271238620552} H36 66 1
1 {} {0.520332897039 0.417934128858 0.552867505153} H37 67 1
1 {} {0.540045247277 0.299109919283 0.557506107115} H38 68 1
1 {} {0.59904458148 0.435932363327 0.647710553798} H39 69 1
1 {} {0.619617190239 0.358179146361 0.645967037437} H40 70 1
1 {} {0.622014736215 0.271051496546 0.269137090791} H41 71 1
1 {} {0.606926510912 0.222188477323 0.3545771301} 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