iterations/neb0_image02_iter74.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_image02
@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 {} {0.205236515649 0.528771154099 0.309939178513} C1 1 1
14 {} {0.258980431804 0.49152508698 0.268020023913} Si1 2 1
14 {} {0.158432511717 0.537223228102 0.229087292145} Si2 3 1
8 {} {0.271720387991 0.524421521494 0.170008335037} O1 4 1
8 {} {0.298893999885 0.511883797876 0.338807442311} O2 5 1
6 {} {0.257030249178 0.398311465646 0.261276538308} C2 6 1
6 {} {0.126812099147 0.457503266367 0.2111911262} C3 7 1
8 {} {0.182738177681 0.563103481942 0.1344692995} O3 8 1
8 {} {0.123059476181 0.598239622274 0.256289848835} O4 9 1
14 {} {0.350574526422 0.541195886206 0.344299246414} Si3 10 1
7 {} {0.385395418926 0.477912003379 0.385892370985} N1 11 1
14 {} {0.439714997877 0.476290208278 0.344399955743} Si4 12 1
14 {} {0.364997182401 0.423642421836 0.469117150973} Si5 13 1
7 {} {0.335787433021 0.461579980043 0.553864690058} N2 14 1
7 {} {0.461780965635 0.556084205122 0.350341143052} N3 15 1
1 {} {0.193587398235 0.500226631828 0.368410119079} H1 16 1
1 {} {0.213056177428 0.579761110121 0.333614267747} H2 17 1
1 {} {0.246150118521 0.544709869176 0.139321496706} H3 18 1
1 {} {0.251812395643 0.375489110305 0.327093921786} H4 19 1
1 {} {0.28873973985 0.379295548847 0.234587327564} H5 20 1
1 {} {0.230287685459 0.38148420236 0.216531328871} H6 21 1
1 {} {0.100304335859 0.463770604682 0.161015065871} H7 22 1
1 {} {0.111206245459 0.439798995628 0.273389592774} H8 23 1
1 {} {0.149216980016 0.417587537093 0.187645478967} H9 24 1
1 {} {0.16426643876 0.586134009994 0.0915834486224} H10 25 1
1 {} {0.0947327431196 0.585809370478 0.282154892777} H11 26 1
1 {} {0.367091939484 0.561209186391 0.254158802063} H12 27 1
1 {} {0.349332380465 0.599850875391 0.405561920686} H13 28 1
1 {} {0.463719721226 0.423735970978 0.397254151099} H14 29 1
1 {} {0.441603490522 0.45874065101 0.247700364895} H15 30 1
1 {} {0.33359645249 0.374629203005 0.428209097957} H16 31 1
1 {} {0.404399842949 0.389771106029 0.507778006583} H17 32 1
1 {} {0.303998505963 0.47776369822 0.54274029611} H18 33 1
1 {} {0.35158118994 0.491980296012 0.59770342124} H19 34 1
1 {} {0.484770102622 0.57070281325 0.304643732359} H20 35 1
1 {} {0.467232448727 0.578513878056 0.410743873683} H21 36 1
6 {} {0.655250002683 0.637630079705 0.502827976031} C4 37 1
14 {} {0.615638724124 0.573266118217 0.455313584798} Si6 38 1
14 {} {0.652613419971 0.723978160657 0.457886757887} Si7 39 1
8 {} {0.612905110119 0.581636008522 0.345473118383} O5 40 1
8 {} {0.63545444995 0.498589565902 0.479302221378} O6 41 1
6 {} {0.558601253282 0.579285126733 0.504834835462} C5 42 1
6 {} {0.605128064515 0.774369498256 0.502656166496} C6 43 1
8 {} {0.648329998607 0.713092767255 0.347245919979} O7 44 1
8 {} {0.700130259402 0.765224578618 0.473042508723} O8 45 1
14 {} {0.645898207374 0.420829602425 0.451808829242} Si8 46 1
7 {} {0.600579698482 0.368243064012 0.468802323044} N4 47 1
14 {} {0.581391042214 0.319354613455 0.381521708285} Si9 48 1
14 {} {0.575769186601 0.365077062106 0.575619010889} Si10 49 1
7 {} {0.612002236935 0.384659610193 0.663831984968} N5 50 1
7 {} {0.615459710864 0.256708767363 0.343535014722} N6 51 1
1 {} {0.651244830984 0.638866890886 0.57590544653} H22 52 1
1 {} {0.689213520403 0.61859624085 0.490111494527} H23 53 1
1 {} {0.625380091563 0.623900746195 0.323617076644} H24 54 1
1 {} {0.558830035295 0.569759207598 0.577008328619} H25 55 1
1 {} {0.53664715557 0.542072150525 0.473303485679} H26 56 1
1 {} {0.544013805498 0.629186183094 0.49338685668} H27 57 1
1 {} {0.604308444329 0.824731678674 0.473188689602} H28 58 1
1 {} {0.607205975533 0.7799306274 0.575537083} H29 59 1
1 {} {0.573069392559 0.750288190342 0.487575568773} H30 60 1
1 {} {0.656479925544 0.750295285708 0.309434679581} H31 61 1
1 {} {0.70065083213 0.800508686134 0.518299340896} H32 62 1
1 {} {0.657637952749 0.415686988841 0.354115723137} H33 63 1
1 {} {0.685238967318 0.400286340507 0.506209810528} H34 64 1
1 {} {0.539135076981 0.287607371565 0.41364078603} H35 65 1
1 {} {0.57284028165 0.362629516512 0.30086433871} H36 66 1
1 {} {0.538731651111 0.41391343763 0.582029551317} H37 67 1
1 {} {0.559082371535 0.295339917174 0.587499220321} H38 68 1
1 {} {0.617453112321 0.431235969683 0.677352520181} H39 69 1
1 {} {0.637674712073 0.355734705845 0.675745152351} H40 70 1
1 {} {0.640685783402 0.267742858464 0.298158892714} H41 71 1
1 {} {0.625161880352 0.218393321555 0.384277931129} 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