iterations/neb0_image02_iter47.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 {} {0.20522810861 0.529024025751 0.309560866856} C1 1 1
14 {} {0.259072148671 0.491569963702 0.268331861257} Si1 2 1
14 {} {0.158364187809 0.537168560004 0.228958437905} Si2 3 1
8 {} {0.271478355668 0.523520642453 0.169503219355} O1 4 1
8 {} {0.299173555282 0.51186975592 0.338531297237} O2 5 1
6 {} {0.256939365364 0.398376423024 0.261712502499} C2 6 1
6 {} {0.126727729336 0.457483730452 0.211309652443} C3 7 1
8 {} {0.182504613829 0.562511319045 0.134282584675} O3 8 1
8 {} {0.123186471043 0.598128868939 0.257035907672} O4 9 1
14 {} {0.350758377894 0.541302712734 0.344571635843} Si3 10 1
7 {} {0.385539536117 0.478448447911 0.386176030245} N1 11 1
14 {} {0.439615869327 0.475996919936 0.344034022681} Si4 12 1
14 {} {0.365257962981 0.424042425982 0.469029252216} Si5 13 1
7 {} {0.335527974809 0.461081792181 0.55413964644} N2 14 1
7 {} {0.461578419894 0.555647068866 0.35009250683} N3 15 1
1 {} {0.193577115752 0.50052645802 0.368029085458} H1 16 1
1 {} {0.213193208238 0.579894518066 0.33332695028} H2 17 1
1 {} {0.246416592214 0.544842337215 0.139053623256} H3 18 1
1 {} {0.251676362025 0.374906670165 0.327193191904} H4 19 1
1 {} {0.288665525321 0.379245884156 0.234979883378} H5 20 1
1 {} {0.230195710083 0.38179570778 0.216660306628} H6 21 1
1 {} {0.10036037189 0.464003821118 0.160989145303} H7 22 1
1 {} {0.110996689908 0.439837870227 0.273364092953} H8 23 1
1 {} {0.149074342802 0.417554602947 0.18772461922} H9 24 1
1 {} {0.163905783297 0.586358260273 0.0915642639679} H10 25 1
1 {} {0.0946579962452 0.585516863371 0.282658080541} H11 26 1
1 {} {0.367149475854 0.561408800715 0.255074751542} H12 27 1
1 {} {0.34942508145 0.599850017108 0.405538133451} H13 28 1
1 {} {0.463572271003 0.423474158705 0.396567608613} H14 29 1
1 {} {0.441632352701 0.458322773014 0.247588190509} H15 30 1
1 {} {0.333904582667 0.374806790561 0.428055820443} H16 31 1
1 {} {0.404746531319 0.389493681789 0.507718689097} H17 32 1
1 {} {0.304099531872 0.477473948655 0.542327082689} H18 33 1
1 {} {0.351282442429 0.492394030452 0.597841208239} H19 34 1
1 {} {0.484971491112 0.570554796579 0.304486229162} H20 35 1
1 {} {0.466819517235 0.578361461074 0.40942043364} H21 36 1
6 {} {0.655327635319 0.637482573352 0.502527462282} C4 37 1
14 {} {0.615707997454 0.573520103193 0.455740045078} Si6 38 1
14 {} {0.652585533705 0.724110504279 0.457805196055} Si7 39 1
8 {} {0.612267414148 0.58195589062 0.346206359823} O5 40 1
8 {} {0.635966374337 0.498835796261 0.479374116378} O6 41 1
6 {} {0.558877540368 0.579323089346 0.506005619883} C5 42 1
6 {} {0.605047229015 0.774598812121 0.502866776509} C6 43 1
8 {} {0.648328470741 0.712932717469 0.347307007946} O7 44 1
8 {} {0.700074069987 0.766106522436 0.472753224868} O8 45 1
14 {} {0.646012834098 0.420776900926 0.4515192547} Si8 46 1
7 {} {0.600955649302 0.368706504028 0.470083230005} N4 47 1
14 {} {0.581475631454 0.319023010086 0.380449563481} Si9 48 1
14 {} {0.575342976846 0.364333942231 0.573074126754} Si10 49 1
7 {} {0.612772236002 0.384528822103 0.663201132614} N5 50 1
7 {} {0.615166869253 0.256729686223 0.341842780699} N6 51 1
1 {} {0.651276518856 0.638740670387 0.575621705454} H22 52 1
1 {} {0.689478320356 0.61933892337 0.489720800021} H23 53 1
1 {} {0.625268866217 0.623569431367 0.323582045641} H24 54 1
1 {} {0.558447766042 0.570244868152 0.578264860966} H25 55 1
1 {} {0.537387771589 0.541703706905 0.47415022516} H26 56 1
1 {} {0.544046509093 0.628878748001 0.493698966137} H27 57 1
1 {} {0.604343552603 0.824930319282 0.473138969169} H28 58 1
1 {} {0.607095438812 0.780307461648 0.575806606826} H29 59 1
1 {} {0.572915296527 0.750515101241 0.487825590416} H30 60 1
1 {} {0.656582255373 0.750274252608 0.309155406198} H31 61 1
1 {} {0.700538894089 0.800337001737 0.517764116167} H32 62 1
1 {} {0.657488224834 0.415778472303 0.354652465996} H33 63 1
1 {} {0.685442447 0.400538699713 0.506720767328} H34 64 1
1 {} {0.539280821019 0.288233042182 0.413916667954} H35 65 1
1 {} {0.573004403358 0.36271504558 0.301143802159} H36 66 1
1 {} {0.538516231763 0.413418408399 0.58305873688} H37 67 1
1 {} {0.559283102153 0.294985771089 0.587849224844} H38 68 1
1 {} {0.6171279463 0.432268006174 0.677500848687} H39 69 1
1 {} {0.637754226931 0.355368738072 0.676272042919} H40 70 1
1 {} {0.640195254399 0.267421657327 0.298331799223} H41 71 1
1 {} {0.625019939371 0.217973567996 0.383445838997} 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