iterations/neb0_image08_iter33.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_image08
@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 {} {0.221877518347 0.525631934861 0.337016502769} C1 1 1
14 {} {0.27562094293 0.488538515336 0.295085237113} Si1 2 1
14 {} {0.175281375315 0.534140294938 0.256096398147} Si2 3 1
8 {} {0.288308062309 0.521207150259 0.19708257502} O1 4 1
8 {} {0.314980006511 0.509804627386 0.366700826225} O2 5 1
6 {} {0.273896650863 0.395354125949 0.288405698228} C2 6 1
6 {} {0.143719167735 0.454451599331 0.238306751457} C3 7 1
8 {} {0.19976548381 0.560441335768 0.16195175446} O3 8 1
8 {} {0.13985116939 0.594983935563 0.283422180474} O4 9 1
14 {} {0.366624837355 0.537888544322 0.370611294799} Si3 10 1
7 {} {0.400107609596 0.473072935265 0.4113011867} N1 11 1
14 {} {0.451985444197 0.47091307948 0.361512967608} Si4 12 1
14 {} {0.380991375037 0.42006753101 0.496702911055} Si5 13 1
7 {} {0.352280791631 0.458232059155 0.582157205845} N2 14 1
7 {} {0.463504159733 0.557229716058 0.354155450222} N3 15 1
1 {} {0.210317619882 0.497041626207 0.395543619774} H1 16 1
1 {} {0.229879622596 0.576450659337 0.361109621694} H2 17 1
1 {} {0.262948375429 0.541831228335 0.166537795961} H3 18 1
1 {} {0.268684216719 0.37228391698 0.354144016447} H4 19 1
1 {} {0.305585729317 0.376264813036 0.261633191831} H5 20 1
1 {} {0.247118425841 0.378409986967 0.243639091029} H6 21 1
1 {} {0.11718653832 0.460712893131 0.188307804512} H7 22 1
1 {} {0.128138833239 0.43681999816 0.300546938554} H8 23 1
1 {} {0.166018910117 0.414474942639 0.214778151081} H9 24 1
1 {} {0.18112941624 0.58310581489 0.118696062061} H10 25 1
1 {} {0.111502966016 0.582518516712 0.309308427496} H11 26 1
1 {} {0.382870146009 0.557546713313 0.280738702538} H12 27 1
1 {} {0.366383327902 0.596709961915 0.432590269546} H13 28 1
1 {} {0.480177149799 0.426413340776 0.420146295019} H14 29 1
1 {} {0.45679323358 0.447683128729 0.26819492595} H15 30 1
1 {} {0.349604923974 0.370219237356 0.456260779329} H16 31 1
1 {} {0.421205238328 0.386436233797 0.534971757511} H17 32 1
1 {} {0.320755930902 0.475215028974 0.57045884364} H18 33 1
1 {} {0.368330018081 0.489161137757 0.625550320369} H19 34 1
1 {} {0.495055995642 0.565463854981 0.324787478561} H20 35 1
1 {} {0.461648257628 0.579584540492 0.415447725426} H21 36 1
6 {} {0.64308001297 0.641947752908 0.475742049395} C4 37 1
14 {} {0.603743120938 0.578419499091 0.433484789569} Si6 38 1
14 {} {0.636822588695 0.727859508888 0.43020082057} Si7 39 1
8 {} {0.594824827157 0.585819881964 0.324451443671} O5 40 1
8 {} {0.620608330104 0.501400551233 0.451602993588} O6 41 1
6 {} {0.550507201692 0.58455262543 0.493957194296} C5 42 1
6 {} {0.588452760342 0.777085379582 0.475304694374} C6 43 1
8 {} {0.632013198826 0.715975002807 0.320055021543} O7 44 1
8 {} {0.684024592904 0.769847736438 0.445543407249} O8 45 1
14 {} {0.629467285337 0.423180065838 0.424373244007} Si8 46 1
7 {} {0.583732834818 0.371436461253 0.44224115489} N4 47 1
14 {} {0.564306823277 0.322086384308 0.35396987521} Si9 48 1
14 {} {0.559174548454 0.368046691698 0.549125846419} Si10 49 1
7 {} {0.594772110751 0.386743255947 0.635265904055} N5 50 1
7 {} {0.598984412576 0.259414279199 0.315903837163} N6 51 1
1 {} {0.635381794568 0.641824547032 0.547757400389} H22 52 1
1 {} {0.677507503315 0.62433767586 0.464504739476} H23 53 1
1 {} {0.607490388362 0.626045750287 0.297145681746} H24 54 1
1 {} {0.549880285593 0.579383198349 0.567323872762} H25 55 1
1 {} {0.536961141816 0.53773178576 0.464032553423} H26 56 1
1 {} {0.531142885583 0.628184212621 0.472611718734} H27 57 1
1 {} {0.587648009906 0.827560545855 0.445882105295} H28 58 1
1 {} {0.59044124428 0.782840862903 0.548203767067} H29 59 1
1 {} {0.556279980861 0.753186375485 0.460143682595} H30 60 1
1 {} {0.639541992029 0.753425798495 0.281728312901} H31 61 1
1 {} {0.68400913611 0.804110708317 0.491286950593} H32 62 1
1 {} {0.64064896345 0.418471145198 0.326946060859} H33 63 1
1 {} {0.668620857257 0.402984342834 0.479144776641} H34 64 1
1 {} {0.52241406218 0.290228834146 0.386737240641} H35 65 1
1 {} {0.555984415122 0.365333560713 0.274230685621} H36 66 1
1 {} {0.522385819793 0.41755828193 0.557453068947} H37 67 1
1 {} {0.541857302841 0.298494872028 0.560502038372} H38 68 1
1 {} {0.600762858344 0.435489537731 0.650824008101} H39 69 1
1 {} {0.621738874398 0.357740177156 0.649277690611} H40 70 1
1 {} {0.623698338147 0.270628813095 0.271976408914} H41 71 1
1 {} {0.608637884253 0.221621884369 0.356972322172} 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