iterations/neb0_image05_iter51.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_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 {} {0.213646962939 0.527215792419 0.323043404104} C1 1 1
14 {} {0.26742982484 0.489887555475 0.2816651644} Si1 2 1
14 {} {0.166961186476 0.535462444063 0.242404902313} Si2 3 1
8 {} {0.279975163589 0.521709707405 0.182933665371} O1 4 1
8 {} {0.307005444341 0.511122271454 0.352990983108} O2 5 1
6 {} {0.26549092423 0.396649264893 0.275126570581} C2 6 1
6 {} {0.135446442989 0.455774066824 0.224757522171} C3 7 1
8 {} {0.191196349615 0.561886269784 0.148220653864} O3 8 1
8 {} {0.131554262708 0.596033270727 0.270576235547} O4 9 1
14 {} {0.358571006807 0.539587545307 0.357876130434} Si3 10 1
7 {} {0.392493888826 0.475538516344 0.398466383824} N1 11 1
14 {} {0.445563009458 0.473514038839 0.351703347844} Si4 12 1
14 {} {0.373077689932 0.42182350602 0.482533127646} Si5 13 1
7 {} {0.343937440842 0.459791345921 0.568136720172} N2 14 1
7 {} {0.461352070532 0.557258730093 0.34797769257} N3 15 1
1 {} {0.202078198164 0.498736647062 0.381675845671} H1 16 1
1 {} {0.221684624854 0.578034061944 0.347048826583} H2 17 1
1 {} {0.254877189689 0.543204135001 0.152749235801} H3 18 1
1 {} {0.260197359187 0.373417233401 0.340716734429} H4 19 1
1 {} {0.297151380027 0.377497166721 0.248303188928} H5 20 1
1 {} {0.238699294971 0.379976900291 0.230184942179} H6 21 1
1 {} {0.108920126971 0.462302849863 0.174776295554} H7 22 1
1 {} {0.119795578695 0.43836982135 0.287033199179} H8 23 1
1 {} {0.157582361454 0.41558580707 0.201230862808} H9 24 1
1 {} {0.172427913066 0.584889042787 0.105161083195} H10 25 1
1 {} {0.103137535256 0.583352528397 0.296337453563} H11 26 1
1 {} {0.374879419509 0.559357005921 0.268255186973} H12 27 1
1 {} {0.35786046897 0.598167586093 0.419423150668} H13 28 1
1 {} {0.472170546886 0.426228668748 0.407887102853} H14 29 1
1 {} {0.448601807855 0.451211855253 0.257186627614} H15 30 1
1 {} {0.341560450289 0.372295287273 0.442535690031} H16 31 1
1 {} {0.412837059296 0.387938217469 0.521290035599} H17 32 1
1 {} {0.312443800226 0.476535226201 0.556693743636} H18 33 1
1 {} {0.359881176542 0.490810682799 0.61171198404} H19 34 1
1 {} {0.490261414249 0.566299195195 0.314929085994} H20 35 1
1 {} {0.462954511013 0.579471828268 0.409811028822} H21 36 1
6 {} {0.649663726478 0.639885073988 0.489046953653} C4 37 1
14 {} {0.609897039062 0.576138567636 0.44505907379} Si6 38 1
14 {} {0.644851763201 0.726006784837 0.443653996542} Si7 39 1
8 {} {0.602535203894 0.584420865573 0.336522698211} O5 40 1
8 {} {0.628518185789 0.500428114108 0.465626151878} O6 41 1
6 {} {0.555350685358 0.582010324552 0.502021905839} C5 42 1
6 {} {0.596836649017 0.77592929261 0.488847672062} C6 43 1
8 {} {0.6400874802 0.714783687583 0.333479608343} O7 44 1
8 {} {0.692332593135 0.768222478 0.458870709393} O8 45 1
14 {} {0.637826600629 0.422238793089 0.43839077573} Si8 46 1
7 {} {0.592092166803 0.369905241722 0.454844250229} N4 47 1
14 {} {0.572684808232 0.321081564981 0.367681769559} Si9 48 1
14 {} {0.567248005698 0.366634529536 0.562218224634} Si10 49 1
7 {} {0.603295936311 0.385702582942 0.648824393136} N5 50 1
7 {} {0.606962202353 0.257973102006 0.328830305469} N6 51 1
1 {} {0.643870625362 0.640674231434 0.561631904801} H22 52 1
1 {} {0.684028375354 0.62250261315 0.477184269733} H23 53 1
1 {} {0.61607674453 0.624582386132 0.310636681215} H24 54 1
1 {} {0.555604414955 0.575871279761 0.574968368439} H25 55 1
1 {} {0.538001684852 0.539168816384 0.472421188702} H26 56 1
1 {} {0.537936715796 0.628360854287 0.484891111227} H27 57 1
1 {} {0.595973055122 0.826403989548 0.459377994423} H28 58 1
1 {} {0.598864620981 0.781632452702 0.561816102402} H29 59 1
1 {} {0.564699286031 0.751881862558 0.473785601788} H30 60 1
1 {} {0.648032224132 0.751813355167 0.294930176794} H31 61 1
1 {} {0.692468764109 0.802416420144 0.504418421403} H32 62 1
1 {} {0.648989872534 0.417323116334 0.340746630962} H33 63 1
1 {} {0.676967152123 0.401919793003 0.492657739505} H34 64 1
1 {} {0.530734811059 0.289054975753 0.400511083744} H35 65 1
1 {} {0.564388206557 0.363974502247 0.287716942077} H36 66 1
1 {} {0.530045905948 0.415571882402 0.569773751847} H37 67 1
1 {} {0.550373382046 0.296881369553 0.573830963289} H38 68 1
1 {} {0.608803298816 0.433838415405 0.664052640688} H39 69 1
1 {} {0.629471696102 0.356527965985 0.662300743578} H40 70 1
1 {} {0.631830743907 0.269058544626 0.284975227108} H41 71 1
1 {} {0.616629312998 0.219547032194 0.36990832984} 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