iterations/neb0_image02_iter49.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 {} {0.205220196426 0.528902975435 0.309563582299} C1 1 1
14 {} {0.259140266795 0.491597863522 0.268185753705} Si1 2 1
14 {} {0.158385626199 0.537177928574 0.228982662518} Si2 3 1
8 {} {0.271564337304 0.523855003872 0.169630143766} O1 4 1
8 {} {0.299150522643 0.511976291211 0.338687418256} O2 5 1
6 {} {0.256982214529 0.398320036308 0.261557543633} C2 6 1
6 {} {0.126778527768 0.457519425433 0.211302156126} C3 7 1
8 {} {0.182599995594 0.562700748439 0.13435680739} O3 8 1
8 {} {0.123153036907 0.598186860536 0.256739028681} O4 9 1
14 {} {0.350616606446 0.54113410683 0.34439287121} Si3 10 1
7 {} {0.385436051172 0.478387744575 0.386041165561} N1 11 1
14 {} {0.439680279784 0.476055981719 0.344296147759} Si4 12 1
14 {} {0.365116001274 0.423924572902 0.468806385726} Si5 13 1
7 {} {0.335608499705 0.461254261344 0.55406451048} N2 14 1
7 {} {0.461636457741 0.555826216337 0.350261280869} N3 15 1
1 {} {0.193566258214 0.500495039671 0.368200538322} H1 16 1
1 {} {0.213101668075 0.579788136416 0.333530453752} H2 17 1
1 {} {0.246330832301 0.544790178664 0.139242009557} H3 18 1
1 {} {0.251703009575 0.375104076155 0.327209156465} H4 19 1
1 {} {0.288687795769 0.379340770398 0.234768177561} H5 20 1
1 {} {0.230203161506 0.381661839924 0.216539082869} H6 21 1
1 {} {0.10036038257 0.46390216444 0.161029783636} H7 22 1
1 {} {0.111065923122 0.439798120319 0.27332661016} H8 23 1
1 {} {0.149101662368 0.417589547135 0.187688682084} H9 24 1
1 {} {0.164011666175 0.586309238266 0.0915010717022} H10 25 1
1 {} {0.0946721978551 0.585624438297 0.282467814731} H11 26 1
1 {} {0.367108019937 0.56129525044 0.254858589016} H12 27 1
1 {} {0.349392032473 0.599848746776 0.405527725327} H13 28 1
1 {} {0.463607241897 0.423611549894 0.396745695572} H14 29 1
1 {} {0.441635032547 0.458508131775 0.24770303965} H15 30 1
1 {} {0.333773408961 0.374725578604 0.428089283436} H16 31 1
1 {} {0.404656531463 0.38955562576 0.507812618014} H17 32 1
1 {} {0.304087577547 0.477570773834 0.542432984523} H18 33 1
1 {} {0.351416098767 0.492333120846 0.597948592061} H19 34 1
1 {} {0.484888485769 0.570650086342 0.3045216293} H20 35 1
1 {} {0.466950000593 0.578345953161 0.409848858671} H21 36 1
6 {} {0.65528721407 0.637469581327 0.502688946506} C4 37 1
14 {} {0.615685319655 0.573416304916 0.455611918289} Si6 38 1
14 {} {0.652536738893 0.723927984613 0.457661898926} Si7 39 1
8 {} {0.612501675374 0.581837977906 0.346079707222} O5 40 1
8 {} {0.635776119817 0.498786533574 0.479234874686} O6 41 1
6 {} {0.558802129093 0.579348587779 0.505407666498} C5 42 1
6 {} {0.605039532608 0.774483296066 0.502765903172} C6 43 1
8 {} {0.648329353636 0.713033184303 0.347472018261} O7 44 1
8 {} {0.70024096243 0.765906937446 0.472903783088} O8 45 1
14 {} {0.646081219089 0.420805629826 0.451860629664} Si8 46 1
7 {} {0.60081858556 0.3683367792 0.468721749895} N4 47 1
14 {} {0.581321374957 0.319458379972 0.380942280104} Si9 48 1
14 {} {0.575669968581 0.364689716482 0.574909438752} Si10 49 1
7 {} {0.612332813625 0.384435070667 0.663132132557} N5 50 1
7 {} {0.615364871202 0.25671501556 0.342243844573} N6 51 1
1 {} {0.651225644817 0.638757693333 0.575702815407} H22 52 1
1 {} {0.689419876029 0.61906983696 0.489837952855} H23 53 1
1 {} {0.625324896538 0.623652438336 0.323590711843} H24 54 1
1 {} {0.558574032767 0.570041929759 0.577767209665} H25 55 1
1 {} {0.537101991283 0.541832540094 0.473763844366} H26 56 1
1 {} {0.544052029091 0.628984591299 0.493558549584} H27 57 1
1 {} {0.60435558676 0.824912926926 0.473197389204} H28 58 1
1 {} {0.607145411489 0.78018400641 0.575708753657} H29 59 1
1 {} {0.572938789407 0.750387533977 0.487745484052} H30 60 1
1 {} {0.656545273842 0.750265034592 0.309272276737} H31 61 1
1 {} {0.700578875204 0.800378489817 0.517963653723} H32 62 1
1 {} {0.6575026197 0.41571986723 0.354568292602} H33 63 1
1 {} {0.685310701651 0.400500147035 0.506381766662} H34 64 1
1 {} {0.539223026847 0.287943746828 0.413916478576} H35 65 1
1 {} {0.57299481513 0.36261048769 0.301150999794} H36 66 1
1 {} {0.538555992111 0.41361047768 0.582677424474} H37 67 1
1 {} {0.559139705408 0.295142937073 0.587673530641} H38 68 1
1 {} {0.617234520178 0.432137701633 0.677510450134} H39 69 1
1 {} {0.637765593999 0.35533947692 0.676079906432} H40 70 1
1 {} {0.64034482575 0.267420940552 0.298499013156} H41 71 1
1 {} {0.625168203998 0.21809075013 0.383745060756} 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