./iterations/neb0_image01_iter23.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_image01
@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 {} {0.349256987486 0.559834657656 0.421619164927} C1 1 1
14 {} {0.330159392134 0.526788286828 0.532667791512} Si1 2 1
14 {} {0.404466420181 0.602016471714 0.417361461181} Si2 3 1
8 {} {0.333494522535 0.587090035788 0.607919017598} O1 4 1
8 {} {0.277258427523 0.504969663532 0.524669181196} O2 5 1
6 {} {0.361859157497 0.450875071109 0.568101465392} C2 6 1
6 {} {0.45358563423 0.544428909459 0.411151637699} C3 7 1
8 {} {0.406157692359 0.646256342472 0.512577053758} O3 8 1
8 {} {0.404817593164 0.65321769692 0.329819149075} O4 9 1
14 {} {0.224884018918 0.510451661334 0.555314400839} Si3 10 1
7 {} {0.205321405331 0.431725653578 0.586791539283} N1 11 1
14 {} {0.169307279101 0.427497479928 0.678680700818} Si4 12 1
14 {} {0.220924220244 0.361759366872 0.522746616229} Si5 13 1
7 {} {0.222133234672 0.374374440101 0.409217985796} N2 14 1
7 {} {0.121806019587 0.475856365777 0.671570974796} N3 15 1
1 {} {0.348828898038 0.519405760537 0.371572083409} H1 16 1
1 {} {0.324279770257 0.596951410047 0.399634490245} H2 17 1
1 {} {0.357239335541 0.619244693459 0.594845471822} H3 18 1
1 {} {0.358543811827 0.409862034141 0.519626667539} H4 19 1
1 {} {0.349217413839 0.432814221231 0.632629835179} H5 20 1
1 {} {0.39756870425 0.461897968436 0.576357354312} H6 21 1
1 {} {0.485370244933 0.572048278175 0.410420445963} H7 22 1
1 {} {0.452220612715 0.513799789744 0.350230546214} H8 23 1
1 {} {0.454541506438 0.510250025575 0.468588059499} H9 24 1
1 {} {0.43128748615 0.675781107889 0.522778403003} H10 25 1
1 {} {0.433129839727 0.661662474805 0.300804721653} H11 26 1
1 {} {0.219201087398 0.556149306333 0.63331489168} H12 27 1
1 {} {0.199447026106 0.537087928175 0.477557936719} H13 28 1
1 {} {0.156446627575 0.355788210155 0.686855433295} H14 29 1
1 {} {0.192378201703 0.451856848084 0.760548234717} H15 30 1
1 {} {0.266862081823 0.340063503209 0.547644696367} H16 31 1
1 {} {0.187795985009 0.308341694267 0.543106133817} H17 32 1
1 {} {0.248605793092 0.398192529326 0.381199207846} H18 33 1
1 {} {0.19364254465 0.384892262798 0.375163727155} H19 34 1
1 {} {0.121624886441 0.523472073132 0.695203022171} H20 35 1
1 {} {0.099147480769 0.469846355539 0.621761847659} H21 36 1
6 {} {0.592705950251 0.322797657317 0.310231808585} C4 37 1
14 {} {0.587907451769 0.356336900128 0.42721394892} Si6 38 1
14 {} {0.57674382333 0.233706536651 0.292342910903} Si7 39 1
8 {} {0.616518764668 0.307282400239 0.495267671908} O5 40 1
8 {} {0.610573152005 0.431407315111 0.432219522658} O6 41 1
6 {} {0.5286493756 0.365113247009 0.463792634314} C5 42 1
6 {} {0.515844753252 0.223050882336 0.268771350004} C6 43 1
8 {} {0.592093210269 0.195088094058 0.386574693998} O7 44 1
8 {} {0.606449880056 0.19666828145 0.212500081471} O8 45 1
14 {} {0.654315443961 0.476194231592 0.460894208823} Si8 46 1
7 {} {0.6387996158 0.557269504891 0.487920203411} N4 47 1
14 {} {0.645271917906 0.584916489767 0.598387879556} Si9 48 1
14 {} {0.614812045129 0.61090450948 0.409011978322} Si10 49 1
7 {} {0.626067936571 0.591417511005 0.29941799944} N5 50 1
7 {} {0.698045679671 0.604728344911 0.63490974233} N6 51 1
1 {} {0.573284234037 0.354554823165 0.264279531875} H22 52 1
1 {} {0.628034907059 0.327902544496 0.290639549274} H23 53 1
1 {} {0.615009089503 0.260136562607 0.477712763421} H24 54 1
1 {} {0.509508286825 0.39811444596 0.419278212393} H25 55 1
1 {} {0.527415071424 0.386511177151 0.531346082664} H26 56 1
1 {} {0.511859220338 0.316203928133 0.466105314456} H27 57 1
1 {} {0.506565614702 0.16991871587 0.264130253758} H28 58 1
1 {} {0.506559127644 0.247190956404 0.205400447512} H29 59 1
1 {} {0.4954245553 0.24591427765 0.321546867171} H30 60 1
1 {} {0.594810184579 0.146744450993 0.384287252478} H31 61 1
1 {} {0.593280086978 0.19272140437 0.153708488971} H32 62 1
1 {} {0.676325494724 0.447450232574 0.5414986168} H33 63 1
1 {} {0.685996680059 0.475805433411 0.384162698268} H34 64 1
1 {} {0.617764957458 0.646934422649 0.604827737702} H35 65 1
1 {} {0.628911070583 0.531890432509 0.659846958112} H36 66 1
1 {} {0.565034497321 0.610196411763 0.416593467891} H37 67 1
1 {} {0.631885659076 0.679717894316 0.426819825249} H38 68 1
1 {} {0.609501448862 0.553332972948 0.269225973517} H39 69 1
1 {} {0.657520496779 0.595160818985 0.275119394365} H40 70 1
1 {} {0.719477679127 0.567454972863 0.652519492246} H41 71 1
1 {} {0.715053257434 0.643836931316 0.607529378123} 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