./iterations/neb0_image03_iter14.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.207672507902 0.528235489861 0.31402566864} C1 1 1
14 {} {0.26160152041 0.491256146637 0.272242806037} Si1 2 1
14 {} {0.16098820507 0.536723600212 0.233015265067} Si2 3 1
8 {} {0.27418934319 0.524339856907 0.174424752617} O1 4 1
8 {} {0.301611370862 0.511515095886 0.34313623525} O2 5 1
6 {} {0.259635406066 0.398081670042 0.265191884277} C2 6 1
6 {} {0.129438941396 0.457017044632 0.21528180243} C3 7 1
8 {} {0.185504597772 0.562542466669 0.138751271883} O3 8 1
8 {} {0.125656758305 0.597873897702 0.259978144113} O4 9 1
14 {} {0.353090955709 0.540469565748 0.348324042598} Si3 10 1
7 {} {0.38781949775 0.477546618477 0.389914970753} N1 11 1
14 {} {0.442189592336 0.475929842149 0.348920326209} Si4 12 1
14 {} {0.367435272041 0.423344743264 0.472682664248} Si5 13 1
7 {} {0.338302982452 0.461136679526 0.558104477506} N2 14 1
7 {} {0.464088286711 0.555658636682 0.355008811921} N3 15 1
1 {} {0.19607161245 0.49962263741 0.372501952329} H1 16 1
1 {} {0.215523822086 0.579065863394 0.338190203714} H2 17 1
1 {} {0.248676848687 0.54447171332 0.143650029294} H3 18 1
1 {} {0.254485964674 0.375085624922 0.331021659897} H4 19 1
1 {} {0.291354510352 0.379043334167 0.238434357166} H5 20 1
1 {} {0.232867928916 0.380967159853 0.220500314353} H6 21 1
1 {} {0.10292479286 0.463213520658 0.16522644314} H7 22 1
1 {} {0.113902273559 0.439270478255 0.277470282155} H8 23 1
1 {} {0.151849666458 0.417212699147 0.191668953349} H9 24 1
1 {} {0.166993760473 0.58564726693 0.0955703604879} H10 25 1
1 {} {0.0972640659648 0.585515397662 0.286023503687} H11 26 1
1 {} {0.369458087814 0.560429756239 0.258442575637} H12 27 1
1 {} {0.351936202933 0.599295892541 0.409329729035} H13 28 1
1 {} {0.466261526447 0.423610187525 0.401607533418} H14 29 1
1 {} {0.444353738327 0.4586307167 0.252234591344} H15 30 1
1 {} {0.335956832333 0.374181807749 0.43242387197} H16 31 1
1 {} {0.406900963553 0.38908538111 0.511979996812} H17 32 1
1 {} {0.306687564555 0.477633896101 0.54716507914} H18 33 1
1 {} {0.354300833269 0.491547424283 0.602096740373} H19 34 1
1 {} {0.487079191152 0.570629311715 0.309282278905} H20 35 1
1 {} {0.469930329687 0.577874625608 0.414884392198} H21 36 1
6 {} {0.652522072911 0.637586974677 0.498653167982} C4 37 1
14 {} {0.613060690299 0.573767769124 0.450751825891} Si6 38 1
14 {} {0.650173065488 0.724233726444 0.453799317425} Si7 39 1
8 {} {0.610682662623 0.582046481486 0.341065566732} O5 40 1
8 {} {0.632767944981 0.499031264502 0.475030971479} O6 41 1
6 {} {0.556018356333 0.579906764106 0.500002931518} C5 42 1
6 {} {0.602586461074 0.774689347737 0.498523764496} C6 43 1
8 {} {0.645915211734 0.713463984289 0.343304026306} O7 44 1
8 {} {0.697774947112 0.765599314051 0.469469494205} O8 45 1
14 {} {0.643324332725 0.421139879884 0.447135697157} Si8 46 1
7 {} {0.598014062693 0.368955432006 0.46534321816} N4 47 1
14 {} {0.578452180743 0.319681969675 0.376723061858} Si9 48 1
14 {} {0.57329396629 0.365617052054 0.571598414237} Si10 49 1
7 {} {0.608542645101 0.384391472385 0.658679414437} N5 50 1
7 {} {0.613456753815 0.257038280845 0.339412250606} N6 51 1
1 {} {0.648389242189 0.639125880815 0.571733265417} H22 52 1
1 {} {0.686585237452 0.618825532736 0.486194742648} H23 53 1
1 {} {0.623050693431 0.624384757648 0.319257520132} H24 54 1
1 {} {0.556111239824 0.569973215616 0.572114127348} H25 55 1
1 {} {0.534053234414 0.542889034885 0.468160639616} H26 56 1
1 {} {0.54153020567 0.62982965314 0.488999607091} H27 57 1
1 {} {0.601816840418 0.825114978936 0.469116713258} H28 58 1
1 {} {0.604627372272 0.780215155965 0.571469583191} H29 59 1
1 {} {0.570511476117 0.750536268688 0.483326232843} H30 60 1
1 {} {0.653887361887 0.750878913249 0.305339491499} H31 61 1
1 {} {0.698119637632 0.800643215221 0.514077723892} H32 62 1
1 {} {0.654875543363 0.416078209355 0.350385052827} H33 63 1
1 {} {0.682528169464 0.400759757357 0.501939009191} H34 64 1
1 {} {0.536669989331 0.287742538556 0.409596516447} H35 65 1
1 {} {0.57027389966 0.362591491007 0.297152527972} H36 66 1
1 {} {0.53613579616 0.415011213343 0.577994814576} H37 67 1
1 {} {0.55614263224 0.296182358522 0.583472350464} H38 68 1
1 {} {0.615119523801 0.433008475531 0.673636206069} H39 69 1
1 {} {0.635578689142 0.35528771591 0.67182707759} H40 70 1
1 {} {0.638074683009 0.268102287461 0.2951738996} H41 71 1
1 {} {0.623005284393 0.219266517195 0.380639922912} 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