iterations/neb0_image03_iter31.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 {} {0.207773492507 0.528222179928 0.314034169228} C1 1 1
14 {} {0.261614364277 0.491122832114 0.272156500708} Si1 2 1
14 {} {0.161074081341 0.536696348034 0.233079289744} Si2 3 1
8 {} {0.274166803025 0.523929078541 0.174164593601} O1 4 1
8 {} {0.301696266672 0.511534010419 0.343085885224} O2 5 1
6 {} {0.259632692333 0.39796644433 0.265385500962} C2 6 1
6 {} {0.129469515124 0.45703665564 0.215296108974} C3 7 1
8 {} {0.18554039798 0.562557260813 0.138787313543} O3 8 1
8 {} {0.125766021844 0.597813880524 0.26024230925} O4 9 1
14 {} {0.353097185569 0.540509063911 0.348460499636} Si3 10 1
7 {} {0.387832418283 0.477539127891 0.390049654147} N1 11 1
14 {} {0.442138062439 0.475842589048 0.348601798798} Si4 12 1
14 {} {0.367457346988 0.423270697456 0.472816223942} Si5 13 1
7 {} {0.338293898103 0.461083217799 0.55825933195} N2 14 1
7 {} {0.463770003037 0.555795897213 0.354273076075} N3 15 1
1 {} {0.196111166577 0.499655882054 0.372522442088} H1 16 1
1 {} {0.215603336885 0.579085918253 0.338096149425} H2 17 1
1 {} {0.24871146567 0.544459168035 0.143592392688} H3 18 1
1 {} {0.254450882995 0.374923129728 0.33117823023} H4 19 1
1 {} {0.291343412349 0.378957447467 0.238584760448} H5 20 1
1 {} {0.232853078373 0.381002960187 0.22058623659} H6 21 1
1 {} {0.102955293594 0.463297748123 0.165228554945} H7 22 1
1 {} {0.113894053261 0.439362217784 0.277482895237} H8 23 1
1 {} {0.15182302142 0.417153875182 0.19171582134} H9 24 1
1 {} {0.166999446258 0.585683697161 0.095669698729} H10 25 1
1 {} {0.0973487612818 0.585399078276 0.286116284367} H11 26 1
1 {} {0.369557488304 0.560552494028 0.258618414541} H12 27 1
1 {} {0.351960052457 0.599329151766 0.409551643749} H13 28 1
1 {} {0.466286619441 0.423606128598 0.401433698595} H14 29 1
1 {} {0.44427721991 0.458255999218 0.251927483342} H15 30 1
1 {} {0.336020472868 0.374166592202 0.432420886327} H16 31 1
1 {} {0.40695116275 0.38904349748 0.511948543025} H17 32 1
1 {} {0.306675718049 0.47755916718 0.547101232877} H18 33 1
1 {} {0.35425927188 0.491571698443 0.602071017757} H19 34 1
1 {} {0.487111443939 0.570360312365 0.308994824614} H20 35 1
1 {} {0.469358313007 0.577925997837 0.414357896129} H21 36 1
6 {} {0.652633887374 0.637751495284 0.498564540046} C4 37 1
14 {} {0.613192764579 0.573848963346 0.450988557491} Si6 38 1
14 {} {0.650209263748 0.724339710705 0.453700803079} Si7 39 1
8 {} {0.610403962632 0.582203017748 0.341271941536} O5 40 1
8 {} {0.632927422702 0.499174473479 0.474970061338} O6 41 1
6 {} {0.556232698117 0.579952963068 0.500599882478} C5 42 1
6 {} {0.602558285261 0.774744631053 0.498416257739} C6 43 1
8 {} {0.646133987617 0.713411973153 0.343174126245} O7 44 1
8 {} {0.69777010082 0.765736274044 0.469404384724} O8 45 1
14 {} {0.643351603941 0.421220745641 0.447286229431} Si8 46 1
7 {} {0.59797583556 0.368946507259 0.465164559204} N4 47 1
14 {} {0.578390803395 0.319832010911 0.37682680926} Si9 48 1
14 {} {0.573336167272 0.365644308697 0.571886430743} Si10 49 1
7 {} {0.608193355404 0.384318039676 0.658002109992} N5 50 1
7 {} {0.6133894677 0.25687009635 0.339190831218} N6 51 1
1 {} {0.648412626073 0.639156148747 0.571618308715} H22 52 1
1 {} {0.686717218572 0.619049685442 0.486095225261} H23 53 1
1 {} {0.622956100041 0.624316921675 0.319172733733} H24 54 1
1 {} {0.556269742896 0.570249025638 0.572811635061} H25 55 1
1 {} {0.534544098586 0.542556856172 0.468795180778} H26 56 1
1 {} {0.541604311304 0.629674535429 0.489216330428} H27 57 1
1 {} {0.601780912267 0.825173649613 0.469030016552} H28 58 1
1 {} {0.604612299452 0.780293430645 0.571366243081} H29 59 1
1 {} {0.570473673649 0.750598899513 0.483311902806} H30 60 1
1 {} {0.653888790807 0.750887775654 0.305197238617} H31 61 1
1 {} {0.698074620838 0.800786179624 0.514090167573} H32 62 1
1 {} {0.654812152318 0.416129095901 0.350405753274} H33 63 1
1 {} {0.682524357583 0.40082733957 0.501984704286} H34 64 1
1 {} {0.536610692004 0.287891088634 0.40962817522} H35 65 1
1 {} {0.570213128019 0.362676020347 0.297191533704} H36 66 1
1 {} {0.535991709706 0.414897534617 0.578203107902} H37 67 1
1 {} {0.556150627016 0.296017047705 0.583516028377} H38 68 1
1 {} {0.615051645805 0.433256503071 0.673642712303} H39 69 1
1 {} {0.635713212708 0.355186654469 0.671960117683} H40 70 1
1 {} {0.637890538545 0.268133023931 0.29500038924} H41 71 1
1 {} {0.62281157929 0.219278826575 0.380231714147} 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