iterations/neb0_image05_iter4.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.356644667555 0.540629149157 0.422702030714} C1 1 1
14 {} {0.337565386847 0.50759892412 0.533747734394} Si1 2 1
14 {} {0.411839543811 0.582809427316 0.418479659001} Si2 3 1
8 {} {0.340844033097 0.567890566435 0.609010954753} O1 4 1
8 {} {0.284698753399 0.485647709479 0.525805658685} O2 5 1
6 {} {0.369240993561 0.431654315341 0.569149649402} C2 6 1
6 {} {0.460852133128 0.525330490583 0.412264690852} C3 7 1
8 {} {0.413481237866 0.627138680634 0.513601462603} O3 8 1
8 {} {0.41219059948 0.633639796808 0.330711195326} O4 9 1
14 {} {0.232314090973 0.491222634899 0.55643380598} Si3 10 1
7 {} {0.212703647771 0.412520838433 0.587857116002} N1 11 1
14 {} {0.176665908387 0.4081876392 0.679692731756} Si4 12 1
14 {} {0.228298940746 0.342525562551 0.523897727826} Si5 13 1
7 {} {0.229519307176 0.354888656835 0.41030396554} N2 14 1
7 {} {0.129152001043 0.456512127244 0.672533337567} N3 15 1
1 {} {0.356186265324 0.50018615196 0.372661916411} H1 16 1
1 {} {0.331703778998 0.577783801259 0.400698709501} H2 17 1
1 {} {0.364624997434 0.600027873101 0.595960091072} H3 18 1
1 {} {0.365910185668 0.390652066685 0.520649200763} H4 19 1
1 {} {0.356558254077 0.413593482291 0.633649437171} H5 20 1
1 {} {0.404945583976 0.442625981103 0.577437916103} H6 21 1
1 {} {0.492720632557 0.552790354452 0.411480001158} H7 22 1
1 {} {0.459493098429 0.49458211065 0.351260612684} H8 23 1
1 {} {0.46185344323 0.491132380896 0.469601056363} H9 24 1
1 {} {0.438728500363 0.656469991064 0.523888168838} H10 25 1
1 {} {0.440540040921 0.642445312528 0.301957169762} H11 26 1
1 {} {0.226562557196 0.536891823545 0.634432210596} H12 27 1
1 {} {0.20682538258 0.517793740953 0.478716502477} H13 28 1
1 {} {0.163772705167 0.336467082456 0.687840621431} H14 29 1
1 {} {0.199699831693 0.432511482666 0.761607109588} H15 30 1
1 {} {0.274228847203 0.320819167247 0.54882372203} H16 31 1
1 {} {0.195169036166 0.289093031459 0.544198970841} H17 32 1
1 {} {0.255952771815 0.378879904841 0.382366399286} H18 33 1
1 {} {0.201045410169 0.36554650467 0.376302560872} H19 34 1
1 {} {0.128961128208 0.504094023516 0.696300094701} H20 35 1
1 {} {0.106483085732 0.450563883825 0.622756311291} H21 36 1
6 {} {0.585329738953 0.342054059103 0.309184682262} C4 37 1
14 {} {0.580524003927 0.37552536946 0.426203296369} Si6 38 1
14 {} {0.569370221542 0.252954781618 0.291258525711} Si7 39 1
8 {} {0.609189691499 0.326538480533 0.494168628571} O5 40 1
8 {} {0.603208870839 0.450696955705 0.431157467085} O6 41 1
6 {} {0.521349273633 0.384181060671 0.462697892096} C5 42 1
6 {} {0.508477440261 0.242355618271 0.267624557858} C6 43 1
8 {} {0.58466076059 0.214325320346 0.385528273128} O7 44 1
8 {} {0.599098539448 0.215955771351 0.211382623744} O8 45 1
14 {} {0.646942663868 0.495455345255 0.459879320362} Si8 46 1
7 {} {0.631365193619 0.576562811954 0.486573468283} N4 47 1
14 {} {0.637902481111 0.604229230033 0.59742078284} Si9 48 1
14 {} {0.607524853284 0.630220047708 0.407915948874} Si10 49 1
7 {} {0.618575230283 0.611113429638 0.297744557924} N5 50 1
7 {} {0.690624604016 0.623904360064 0.633370054462} N6 51 1
1 {} {0.565909866505 0.37380432962 0.263218910605} H22 52 1
1 {} {0.620653768588 0.347180199687 0.289580533688} H23 53 1
1 {} {0.607625681434 0.279399419643 0.476694005309} H24 54 1
1 {} {0.502306909774 0.4170445304 0.418321213019} H25 55 1
1 {} {0.520082104745 0.405779416013 0.530299761033} H26 56 1
1 {} {0.504520808019 0.335364664118 0.465179457998} H27 57 1
1 {} {0.499140760574 0.189239065559 0.262972989493} H28 58 1
1 {} {0.499240693424 0.266519148513 0.204255717374} H29 59 1
1 {} {0.488053276753 0.265263429765 0.32035703234} H30 60 1
1 {} {0.587321677664 0.165972967004 0.383284872348} H31 61 1
1 {} {0.585884699576 0.211942240514 0.152645665462} H32 62 1
1 {} {0.668931685432 0.466682492019 0.540455937002} H33 63 1
1 {} {0.678652554463 0.495071519685 0.3831734273} H34 64 1
1 {} {0.610385687483 0.666368759568 0.603979242466} H35 65 1
1 {} {0.621535557951 0.551188770431 0.659188775524} H36 66 1
1 {} {0.557809761183 0.629319283203 0.415558888163} H37 67 1
1 {} {0.624474928589 0.698997048213 0.426057060908} H38 68 1
1 {} {0.60225929556 0.572414513001 0.268264622242} H39 69 1
1 {} {0.650242060552 0.614496351722 0.27398917012} H40 70 1
1 {} {0.712048465578 0.586813024707 0.651391589836} H41 71 1
1 {} {0.707631372226 0.663045837961 0.606326857878} 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