iterations/neb0_image02_iter30.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_image02
@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 {} {0.205125538151 0.528761990619 0.309805818838} C1 1 1
14 {} {0.259013506138 0.491684356498 0.268010614935} Si1 2 1
14 {} {0.158381662257 0.537200555793 0.228900680545} Si2 3 1
8 {} {0.271625946086 0.524668204931 0.170139369824} O1 4 1
8 {} {0.299047882652 0.511981722117 0.338955460006} O2 5 1
6 {} {0.257039007015 0.398506173618 0.26113141163} C2 6 1
6 {} {0.126834808357 0.457487150244 0.211133763775} C3 7 1
8 {} {0.182806060861 0.562918667246 0.134474217333} O3 8 1
8 {} {0.123054153326 0.598339507491 0.255970603599} O4 9 1
14 {} {0.350503084226 0.540955993357 0.344164112668} Si3 10 1
7 {} {0.385282217036 0.478070789795 0.385818910784} N1 11 1
14 {} {0.439665902152 0.476392042739 0.344714778397} Si4 12 1
14 {} {0.364915267225 0.423840872677 0.468611519566} Si5 13 1
7 {} {0.335706076615 0.461550320216 0.553997144593} N2 14 1
7 {} {0.461648708857 0.55611735467 0.350788453379} N3 15 1
1 {} {0.193485518856 0.500166272914 0.368288281604} H1 16 1
1 {} {0.212963675371 0.579618445287 0.333912052296} H2 17 1
1 {} {0.246133763937 0.544934982537 0.139406276526} H3 18 1
1 {} {0.251863487485 0.375454919422 0.326935314798} H4 19 1
1 {} {0.288761496797 0.379506182697 0.234347580152} H5 20 1
1 {} {0.230264558464 0.38152185274 0.216347739435} H6 21 1
1 {} {0.100340699277 0.463721319066 0.161032895942} H7 22 1
1 {} {0.111266305982 0.439751494504 0.273283906618} H8 23 1
1 {} {0.149231488423 0.417669644628 0.187517275486} H9 24 1
1 {} {0.164329223429 0.586155982526 0.0914035923541} H10 25 1
1 {} {0.0946703975045 0.58592308633 0.2819679147} H11 26 1
1 {} {0.366933506992 0.561003871657 0.254274426258} H12 27 1
1 {} {0.34936641255 0.599829885831 0.405243118773} H13 28 1
1 {} {0.463659806335 0.423928046235 0.39732077261} H14 29 1
1 {} {0.441750966883 0.458985832191 0.247923389312} H15 30 1
1 {} {0.333466999867 0.374695743236 0.428210245345} H16 31 1
1 {} {0.404388112085 0.38955878041 0.507781266814} H17 32 1
1 {} {0.304082270017 0.478001989145 0.542842783668} H18 33 1
1 {} {0.351650772428 0.492065701885 0.59788915727} H19 34 1
1 {} {0.484568007178 0.57100335356 0.304922212314} H20 35 1
1 {} {0.467337728731 0.578354852476 0.41077819516} H21 36 1
6 {} {0.65514645444 0.637198398888 0.502785172873} C4 37 1
14 {} {0.615647147457 0.573298830044 0.455083592875} Si6 38 1
14 {} {0.652713965176 0.723831135317 0.457969182694} Si7 39 1
8 {} {0.61313304555 0.581616942724 0.34542820181} O5 40 1
8 {} {0.635420032709 0.498590781248 0.479217313324} O6 41 1
6 {} {0.558576238121 0.579405901712 0.504349517423} C5 42 1
6 {} {0.605142957047 0.774271403146 0.5027438793} C6 43 1
8 {} {0.648408372289 0.712998094488 0.347470969462} O7 44 1
8 {} {0.700306388028 0.765241064579 0.473446559975} O8 45 1
14 {} {0.645980712277 0.420699824301 0.451362470158} Si8 46 1
7 {} {0.600646498143 0.368464158932 0.469455053715} N4 47 1
14 {} {0.58107883656 0.319288001322 0.380841814907} Si9 48 1
14 {} {0.575965064796 0.365088744471 0.575831790833} Si10 49 1
7 {} {0.611063589158 0.383913585517 0.662367221964} N5 50 1
7 {} {0.615988096666 0.256403209635 0.343363776107} N6 51 1
1 {} {0.651016510863 0.638652569715 0.575866390826} H22 52 1
1 {} {0.689226236077 0.618482445211 0.490269909156} H23 53 1
1 {} {0.625583594523 0.623855078144 0.323481096631} H24 54 1
1 {} {0.558629685838 0.569592670483 0.576528626573} H25 55 1
1 {} {0.536623928173 0.542322787837 0.472532542437} H26 56 1
1 {} {0.54408410012 0.629290460926 0.493245209738} H27 57 1
1 {} {0.604404482939 0.824678000563 0.473296601859} H28 58 1
1 {} {0.607195824295 0.779833461349 0.575675725894} H29 59 1
1 {} {0.573072023198 0.750126687497 0.487568630018} H30 60 1
1 {} {0.656487834488 0.750356921337 0.309517149377} H31 61 1
1 {} {0.70067822863 0.800212671431 0.518221199371} H32 62 1
1 {} {0.65746073253 0.415618399095 0.3545793898} H33 63 1
1 {} {0.685161860451 0.400317930212 0.50621258882} H34 64 1
1 {} {0.53928517083 0.287430758251 0.413818303575} H35 65 1
1 {} {0.572899661602 0.362208455184 0.301329374081} H36 66 1
1 {} {0.538682012347 0.414364376125 0.582305881372} H37 67 1
1 {} {0.558808401222 0.295592891101 0.587677199128} H38 68 1
1 {} {0.617647668056 0.432670412177 0.67784833534} H39 69 1
1 {} {0.638256069196 0.354735416903 0.676133418078} H40 70 1
1 {} {0.640598690439 0.267595469032 0.299199000025} H41 71 1
1 {} {0.625492730286 0.218727053688 0.384539786121} 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