iterations/neb0_image06_iter18.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_image06
@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 {} {0.21563311075 0.526786233569 0.326837787816} C1 1 1
14 {} {0.269567725129 0.489813000783 0.285133489402} Si1 2 1
14 {} {0.168944668762 0.535197552334 0.245868351414} Si2 3 1
8 {} {0.282107877031 0.522722903013 0.187198661852} O1 4 1
8 {} {0.309530542213 0.510196168539 0.35592175831} O2 5 1
6 {} {0.267616637004 0.396618831853 0.278116076798} C2 6 1
6 {} {0.137368634454 0.455519712763 0.228127626255} C3 7 1
8 {} {0.193459648801 0.561240836643 0.151692634691} O3 8 1
8 {} {0.13357645732 0.596227032225 0.272941959279} O4 9 1
14 {} {0.360997567114 0.539114285659 0.361094647452} Si3 10 1
7 {} {0.395337273136 0.47590069227 0.403071141825} N1 11 1
14 {} {0.449278705476 0.473755198028 0.360400070452} Si4 12 1
14 {} {0.375300935499 0.421800259618 0.485863214615} Si5 13 1
7 {} {0.346194014805 0.459658024936 0.571140916527} N2 14 1
7 {} {0.468822183684 0.554975764109 0.362994138929} N3 15 1
1 {} {0.204021829481 0.498173250415 0.385316148287} H1 16 1
1 {} {0.223495498386 0.577621998586 0.351001533178} H2 17 1
1 {} {0.256643526976 0.543007533756 0.156483500838} H3 18 1
1 {} {0.262442995048 0.373580889771 0.343902704184} H4 19 1
1 {} {0.29931951682 0.377531360625 0.251365332158} H5 20 1
1 {} {0.240828261349 0.379537053623 0.233434065785} H6 21 1
1 {} {0.11085547609 0.461777082533 0.178083026697} H7 22 1
1 {} {0.121842632143 0.437834297987 0.290358066693} H8 23 1
1 {} {0.159782550459 0.415721924511 0.20454356741} H9 24 1
1 {} {0.174918729901 0.584208405102 0.108454297456} H10 25 1
1 {} {0.105184460722 0.583964359734 0.298982445779} H11 26 1
1 {} {0.377381524012 0.558987996179 0.271366677524} H12 27 1
1 {} {0.359916845592 0.597821732778 0.422232010218} H13 28 1
1 {} {0.474193897156 0.42286956206 0.414028117508} H14 29 1
1 {} {0.452251610861 0.456367536144 0.264043880082} H15 30 1
1 {} {0.343941970992 0.372772408235 0.445347882172} H16 31 1
1 {} {0.414865293935 0.387658492056 0.524759090676} H17 32 1
1 {} {0.314589278199 0.476194924111 0.559996335262} H18 33 1
1 {} {0.36222461352 0.490132657571 0.61500544301} H19 34 1
1 {} {0.4944449648 0.568663381857 0.321751208934} H20 35 1
1 {} {0.474322441221 0.576752639662 0.423271694911} H21 36 1
6 {} {0.644987882435 0.639280988721 0.485709312792} C4 37 1
14 {} {0.606053739371 0.575559411396 0.438429363889} Si6 38 1
14 {} {0.642219657084 0.725704778764 0.440818568241} Si7 39 1
8 {} {0.602372169084 0.583670459275 0.328855663148} O5 40 1
8 {} {0.624947571342 0.500407150596 0.462077492167} O6 41 1
6 {} {0.550082958987 0.582302860132 0.490511689596} C5 42 1
6 {} {0.594633174795 0.776148594514 0.485606647918} C6 43 1
8 {} {0.638063383891 0.714824686023 0.330352792658} O7 44 1
8 {} {0.689770773039 0.76712001634 0.456591996534} O8 45 1
14 {} {0.635443739394 0.422510943116 0.434318023999} Si8 46 1
7 {} {0.590054410545 0.370307917343 0.452195331955} N4 47 1
14 {} {0.570543641539 0.32119981713 0.363906030056} Si9 48 1
14 {} {0.565375595711 0.367075851368 0.559079830101} Si10 49 1
7 {} {0.600705978406 0.385867614641 0.645431023883} N5 50 1
7 {} {0.6054701667 0.258363388698 0.326349396499} N6 51 1
1 {} {0.640448280272 0.640546800817 0.558678972003} H22 52 1
1 {} {0.678926926702 0.620487541885 0.473332186858} H23 53 1
1 {} {0.615007291383 0.625679432687 0.306510707885} H24 54 1
1 {} {0.549092116469 0.572059782848 0.562467830205} H25 55 1
1 {} {0.53007648659 0.543111612379 0.458791628597} H26 56 1
1 {} {0.534241941293 0.630902611275 0.476965217926} H27 57 1
1 {} {0.5938565542 0.826589210135 0.456211165426} H28 58 1
1 {} {0.596677864792 0.781685657149 0.558565649055} H29 59 1
1 {} {0.562545249525 0.752057354512 0.470476025743} H30 60 1
1 {} {0.645944605122 0.752315730439 0.292433375045} H31 61 1
1 {} {0.690162324225 0.802156259856 0.501233618163} H32 62 1
1 {} {0.646907850818 0.417589943015 0.33749406384} H33 63 1
1 {} {0.674592978021 0.402323286988 0.48908172084} H34 64 1
1 {} {0.528795575576 0.289266338953 0.396771151888} H35 65 1
1 {} {0.562355210034 0.364019827268 0.284496650563} H36 66 1
1 {} {0.52811818398 0.416586132158 0.565567981555} H37 67 1
1 {} {0.54817129048 0.297583926117 0.570690791733} H38 68 1
1 {} {0.607104488782 0.434248283064 0.660796365644} H39 69 1
1 {} {0.627540985167 0.356840917296 0.658979349418} H40 70 1
1 {} {0.630146753783 0.269598935026 0.282169256789} H41 71 1
1 {} {0.615036171956 0.220602914838 0.36773172773} 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