iterations/neb0_image03_iter19.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 {} {0.207699079544 0.528240541161 0.314020244881} C1 1 1
14 {} {0.261607879604 0.491239328092 0.272265430611} Si1 2 1
14 {} {0.161011587158 0.536698134724 0.23302086443} Si2 3 1
8 {} {0.274153718859 0.524187743685 0.174376755408} O1 4 1
8 {} {0.301661462243 0.511512121142 0.34308964755} O2 5 1
6 {} {0.259637883029 0.398072296906 0.265249355376} C2 6 1
6 {} {0.129445005507 0.457014777781 0.215289783927} C3 7 1
8 {} {0.185538152387 0.56254704408 0.138750746152} O3 8 1
8 {} {0.125700144665 0.597834443558 0.260083485008} O4 9 1
14 {} {0.353093971785 0.540453802094 0.348363924224} Si3 10 1
7 {} {0.387809362359 0.477550889866 0.389993991544} N1 11 1
14 {} {0.442161347344 0.475838745044 0.34885511499} Si4 12 1
14 {} {0.367452226533 0.423328450225 0.472722400874} Si5 13 1
7 {} {0.338302940929 0.461111390306 0.558139714262} N2 14 1
7 {} {0.463951623425 0.555663853431 0.354739531768} N3 15 1
1 {} {0.196084394778 0.499618436368 0.372496064228} H1 16 1
1 {} {0.215561738112 0.579081323701 0.33815226254} H2 17 1
1 {} {0.248697948947 0.544483034882 0.143610514179} H3 18 1
1 {} {0.254482315197 0.375029747687 0.331036785354} H4 19 1
1 {} {0.29134743322 0.379007131741 0.238502742983} H5 20 1
1 {} {0.23286562822 0.380978917017 0.220538211198} H6 21 1
1 {} {0.102934707622 0.463248733017 0.165228140728} H7 22 1
1 {} {0.113900302668 0.439300159704 0.277483716601} H8 23 1
1 {} {0.151846215761 0.417199597589 0.191692063861} H9 24 1
1 {} {0.166994779795 0.585653457634 0.0956202576552} H10 25 1
1 {} {0.0972939029777 0.585482261628 0.286057901885} H11 26 1
1 {} {0.369483413193 0.560462187901 0.258546366824} H12 27 1
1 {} {0.351950646704 0.599324638068 0.409406115113} H13 28 1
1 {} {0.46626291177 0.423638802868 0.40153770821} H14 29 1
1 {} {0.444343797964 0.458527871227 0.25211778504} H15 30 1
1 {} {0.335987105508 0.374191615441 0.43242198756} H16 31 1
1 {} {0.406920327237 0.389067376918 0.511961011181} H17 32 1
1 {} {0.306689773739 0.477620444278 0.5471640192} H18 33 1
1 {} {0.354278518551 0.491556020436 0.602081826346} H19 34 1
1 {} {0.487093508793 0.570570614774 0.309259272908} H20 35 1
1 {} {0.469755405992 0.577891366113 0.414643523028} H21 36 1
6 {} {0.652540555838 0.637645452122 0.498618599779} C4 37 1
14 {} {0.613104500798 0.573784827692 0.450771107555} Si6 38 1
14 {} {0.650155542467 0.724234000418 0.4537404997} Si7 39 1
8 {} {0.610580366687 0.582096708997 0.34110246559} O5 40 1
8 {} {0.632822666574 0.499089571026 0.475006651049} O6 41 1
6 {} {0.55611919889 0.579945577693 0.500227705305} C5 42 1
6 {} {0.602578523027 0.774708291283 0.498506091704} C6 43 1
8 {} {0.64600987383 0.713447244366 0.343261064849} O7 44 1
8 {} {0.697775860754 0.765637257214 0.469434776247} O8 45 1
14 {} {0.643361521946 0.421184341576 0.447234409539} Si8 46 1
7 {} {0.597994328525 0.368881260763 0.465055922448} N4 47 1
14 {} {0.578427137728 0.319822071616 0.376799554029} Si9 48 1
14 {} {0.573341980417 0.365629114207 0.571950977666} Si10 49 1
7 {} {0.608451516444 0.384369922226 0.658480979385} N5 50 1
7 {} {0.613425283284 0.256983551793 0.339320961381} N6 51 1
1 {} {0.648391422021 0.639126824997 0.571698298707} H22 52 1
1 {} {0.686607629785 0.618900587544 0.486158123614} H23 53 1
1 {} {0.623023170888 0.62436808346 0.319217427204} H24 54 1
1 {} {0.556132113007 0.570055154312 0.572394698171} H25 55 1
1 {} {0.534268084316 0.542783517456 0.468359847662} H26 56 1
1 {} {0.541555040937 0.629791817529 0.489065966882} H27 57 1
1 {} {0.601798603801 0.825124329863 0.46908074546} H28 58 1
1 {} {0.604609348727 0.780243327371 0.571455767506} H29 59 1
1 {} {0.570507368495 0.750574152608 0.483328572366} H30 60 1
1 {} {0.653884748573 0.750885971171 0.305275829135} H31 61 1
1 {} {0.698103506812 0.800690785931 0.514077455908} H32 62 1
1 {} {0.654845727599 0.416097918012 0.350386885399} H33 63 1
1 {} {0.682516218166 0.400792243005 0.501933959859} H34 64 1
1 {} {0.536647419717 0.28778465664 0.409581631984} H35 65 1
1 {} {0.570253545342 0.362584732403 0.297195155853} H36 66 1
1 {} {0.536071810385 0.414998574891 0.578051775712} H37 67 1
1 {} {0.556144344292 0.296118450917 0.583462175127} H38 68 1
1 {} {0.615093073477 0.432990785699 0.673580815055} H39 69 1
1 {} {0.63556653305 0.35533289598 0.671839590041} H40 70 1
1 {} {0.638024153343 0.268126644935 0.295083217316} H41 71 1
1 {} {0.622943982339 0.219244971505 0.380549140863} 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