iterations/neb0_image05_iter18.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 {} {0.356629314787 0.54055099835 0.422729723652} C1 1 1
14 {} {0.337593065446 0.507484985515 0.533784934467} Si1 2 1
14 {} {0.411641964322 0.583199290333 0.418332899105} Si2 3 1
8 {} {0.340885009074 0.56774272654 0.609006380854} O1 4 1
8 {} {0.284681138091 0.485583073964 0.525796672801} O2 5 1
6 {} {0.369277039149 0.431530334495 0.569164779119} C2 6 1
6 {} {0.460659074775 0.525925041674 0.41203916894} C3 7 1
8 {} {0.413460221286 0.627127021544 0.513803659392} O3 8 1
8 {} {0.41204905174 0.633947636085 0.330388996028} O4 9 1
14 {} {0.232327696344 0.49110456531 0.556413649209} Si3 10 1
7 {} {0.212746829764 0.412390597873 0.587883582107} N1 11 1
14 {} {0.176714514602 0.408094866668 0.679744973717} Si4 12 1
14 {} {0.228345100964 0.342404672509 0.523888691799} Si5 13 1
7 {} {0.229534015415 0.354868665652 0.410306680124} N2 14 1
7 {} {0.129202687329 0.456421403842 0.672571628027} N3 15 1
1 {} {0.356259021741 0.500104980106 0.372696197549} H1 16 1
1 {} {0.331652687651 0.577608645022 0.400703889821} H2 17 1
1 {} {0.364676639682 0.599920799454 0.595944214707} H3 18 1
1 {} {0.365950654507 0.390511020595 0.520689632246} H4 19 1
1 {} {0.356612633641 0.413452976661 0.633674460699} H5 20 1
1 {} {0.404989524381 0.442494900936 0.577433082828} H6 21 1
1 {} {0.492634045855 0.55297644687 0.411564536179} H7 22 1
1 {} {0.45924040527 0.494966312145 0.351384307613} H8 23 1
1 {} {0.461348315086 0.492036774962 0.469589039211} H9 24 1
1 {} {0.43875644253 0.656413704085 0.523877153133} H10 25 1
1 {} {0.440576506749 0.642405400181 0.302028735471} H11 26 1
1 {} {0.226599832867 0.536787808868 0.634421063025} H12 27 1
1 {} {0.206850172535 0.517707081564 0.478646708909} H13 28 1
1 {} {0.163840481086 0.336376763371 0.687906866315} H14 29 1
1 {} {0.199775098148 0.432443815776 0.761635149126} H15 30 1
1 {} {0.274272417582 0.320690734295 0.548778804834} H16 31 1
1 {} {0.195214835956 0.288980033051 0.544207224786} H17 32 1
1 {} {0.256002416218 0.378782040359 0.382333307022} H18 33 1
1 {} {0.201064809008 0.365472887376 0.376291989817} H19 34 1
1 {} {0.12902280347 0.504037943213 0.69629130417} H20 35 1
1 {} {0.106545183127 0.450440599683 0.622814710067} H21 36 1
6 {} {0.585310185756 0.342176217285 0.309163917511} C4 37 1
14 {} {0.58074397804 0.375426835132 0.42626494838} Si6 38 1
14 {} {0.569343200282 0.253097240763 0.291237241008} Si7 39 1
8 {} {0.609427009282 0.326518200822 0.494244685275} O5 40 1
8 {} {0.603115846667 0.450756253044 0.431101807212} O6 41 1
6 {} {0.52163038679 0.383422005827 0.463051039047} C5 42 1
6 {} {0.508450880397 0.242454653225 0.267651668394} C6 43 1
8 {} {0.584638435791 0.214456195139 0.385494287064} O7 44 1
8 {} {0.599059670575 0.216086785803 0.211357161531} O8 45 1
14 {} {0.646882397102 0.495485452932 0.45982327702} Si8 46 1
7 {} {0.631343456175 0.576576291788 0.486771762018} N4 47 1
14 {} {0.637864530541 0.604302116789 0.597305302488} Si9 48 1
14 {} {0.607448195496 0.630231478038 0.40788917005} Si10 49 1
7 {} {0.6185459638 0.610958153323 0.298287883056} N5 50 1
7 {} {0.690747049792 0.624165121715 0.633743075817} N6 51 1
1 {} {0.565874679841 0.373930877684 0.263220686558} H22 52 1
1 {} {0.620617651625 0.347289798291 0.28955197455} H23 53 1
1 {} {0.607625078257 0.279454812004 0.47670711672} H24 54 1
1 {} {0.502833750831 0.416065887891 0.41794766651} H25 55 1
1 {} {0.520126547891 0.405644085562 0.530243330485} H26 56 1
1 {} {0.504602284057 0.334716397419 0.4654341629} H27 57 1
1 {} {0.499147060378 0.189328078364 0.263023246339} H28 58 1
1 {} {0.499167818867 0.266587456025 0.204279568605} H29 59 1
1 {} {0.488022002481 0.265307836684 0.320427882498} H30 60 1
1 {} {0.587342811902 0.166134618525 0.383237642733} H31 61 1
1 {} {0.585867263883 0.212059675189 0.152661991783} H32 62 1
1 {} {0.668899799674 0.46682303852 0.540423692521} H33 63 1
1 {} {0.67859305039 0.495187923036 0.383095344024} H34 64 1
1 {} {0.610355850736 0.66631470109 0.603762027143} H35 65 1
1 {} {0.621496842444 0.551320143193 0.658780663305} H36 66 1
1 {} {0.557684808564 0.629513877947 0.415446718538} H37 67 1
1 {} {0.624417695159 0.699122788227 0.425825584409} H38 68 1
1 {} {0.602169943992 0.572586810857 0.268111481968} H39 69 1
1 {} {0.650194952892 0.614579222323 0.273910631863} H40 70 1
1 {} {0.712020823186 0.586902904797 0.651400375272} H41 71 1
1 {} {0.707588404643 0.663154827794 0.606438492756} 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