iterations/neb0_image04_iter48.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_image04
@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 {} {0.210908287726 0.527730503143 0.318515686659} C1 1 1
14 {} {0.264569074136 0.490160685529 0.276792346693} Si1 2 1
14 {} {0.164211571345 0.536146681595 0.237911157875} Si2 3 1
8 {} {0.276820143271 0.521389323747 0.177703459832} O1 4 1
8 {} {0.304322874563 0.51164089059 0.347693558476} O2 5 1
6 {} {0.262619608216 0.396971430617 0.270760964899} C2 6 1
6 {} {0.132565449607 0.456467816327 0.220413759793} C3 7 1
8 {} {0.188431732737 0.562213986043 0.143761794902} O3 8 1
8 {} {0.128935743477 0.596671022512 0.266250474182} O4 9 1
14 {} {0.355856402508 0.540371881324 0.353526387001} Si3 10 1
7 {} {0.390172377103 0.476702838319 0.394566254718} N1 11 1
14 {} {0.443560885312 0.474509205638 0.349487242689} Si4 12 1
14 {} {0.370345977909 0.422486409085 0.478043737926} Si5 13 1
7 {} {0.340963632306 0.460209450175 0.563483786978} N2 14 1
7 {} {0.461787612511 0.557066514489 0.349759294557} N3 15 1
1 {} {0.199233805633 0.499301063738 0.377064878899} H1 16 1
1 {} {0.218958197283 0.578555350595 0.342403289383} H2 17 1
1 {} {0.251698858203 0.543762732542 0.147950841355} H3 18 1
1 {} {0.257290309429 0.373694234321 0.336343849076} H4 19 1
1 {} {0.294302831312 0.377863692997 0.243950137255} H5 20 1
1 {} {0.235858301075 0.380445529737 0.225680183058} H6 21 1
1 {} {0.106071878344 0.463065471077 0.170349538986} H7 22 1
1 {} {0.116869711229 0.439144016435 0.282699471772} H8 23 1
1 {} {0.154687070758 0.416246564374 0.196903598834} H9 24 1
1 {} {0.169702406882 0.585532209695 0.100550677388} H10 25 1
1 {} {0.100308970007 0.583785855834 0.291779845116} H11 26 1
1 {} {0.372444327351 0.560265418828 0.264037439519} H12 27 1
1 {} {0.354914843608 0.598901228954 0.414949018707} H13 28 1
1 {} {0.469240489952 0.42490426422 0.404577867615} H14 29 1
1 {} {0.446177674232 0.453874584525 0.254195891767} H15 30 1
1 {} {0.338988574829 0.373160821472 0.437455379253} H16 31 1
1 {} {0.410117261829 0.388418647922 0.51655549686} H17 32 1
1 {} {0.309547770967 0.476712996589 0.551881012615} H18 33 1
1 {} {0.35693454248 0.4912247454 0.607148591492} H19 34 1
1 {} {0.489050116513 0.567276941161 0.311582661625} H20 35 1
1 {} {0.465080628407 0.578643730405 0.410928416114} H21 36 1
6 {} {0.651308543984 0.639187977723 0.493514252018} C4 37 1
14 {} {0.611849918574 0.575253705493 0.448683284344} Si6 38 1
14 {} {0.64746404701 0.725388121385 0.448194839296} Si7 39 1
8 {} {0.605620026887 0.583638507413 0.339167556705} O5 40 1
8 {} {0.631311243057 0.500049939066 0.470485094638} O6 41 1
6 {} {0.556415500694 0.580904508022 0.502909845561} C5 42 1
6 {} {0.599506243337 0.775527682348 0.4929210341} C6 43 1
8 {} {0.643878451109 0.713745918929 0.337662033953} O7 44 1
8 {} {0.69470227883 0.767771674761 0.464063569454} O8 45 1
14 {} {0.640609782986 0.421722632846 0.442819427812} Si8 46 1
7 {} {0.594891085456 0.370009030712 0.460409860268} N4 47 1
14 {} {0.575320693732 0.32073828482 0.371651723186} Si9 48 1
14 {} {0.57033127324 0.365991709867 0.567042114208} Si10 49 1
7 {} {0.605393929833 0.384794945231 0.653677232273} N5 50 1
7 {} {0.61016713334 0.257915588072 0.33365244415} N6 51 1
1 {} {0.646113966578 0.639967460056 0.56633572504} H22 52 1
1 {} {0.685554944672 0.621349194034 0.481319934891} H23 53 1
1 {} {0.619213844446 0.624067943914 0.314689424903} H24 54 1
1 {} {0.556168797386 0.573630561521 0.575530481761} H25 55 1
1 {} {0.537525006657 0.539956129895 0.471820789534} H26 56 1
1 {} {0.54000807236 0.628797568686 0.487329863951} H27 57 1
1 {} {0.598731907961 0.82605794493 0.463706440249} H28 58 1
1 {} {0.601655345885 0.781178868248 0.565941643769} H29 59 1
1 {} {0.567241002419 0.751664327045 0.478252874541} H30 60 1
1 {} {0.650954398619 0.751404641296 0.299656227035} H31 61 1
1 {} {0.695025535843 0.801754658922 0.509216634329} H32 62 1
1 {} {0.651890026951 0.416914122798 0.345871857484} H33 63 1
1 {} {0.67976269757 0.401215724141 0.497693444915} H34 64 1
1 {} {0.533611481378 0.288799292748 0.404312670222} H35 65 1
1 {} {0.567105148925 0.363474559588 0.291860692348} H36 66 1
1 {} {0.532792778083 0.414763023654 0.574119112383} H37 67 1
1 {} {0.553463245892 0.29617867736 0.578340398682} H38 68 1
1 {} {0.611956556272 0.43389232115 0.668253004247} H39 69 1
1 {} {0.632634721477 0.356101423781 0.667235285063} H40 70 1
1 {} {0.634578347889 0.268580453661 0.289389484738} H41 71 1
1 {} {0.619369844444 0.219395007016 0.374419871702} 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