iterations/neb0_image03_iter6.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_image03
@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 {} {0.20766801041 0.528230253322 0.314039098186} C1 1 1
14 {} {0.2615905403 0.491252498638 0.272222524072} Si1 2 1
14 {} {0.16098113685 0.536731081788 0.233008147328} Si2 3 1
8 {} {0.274200332819 0.524391501197 0.174428567368} O1 4 1
8 {} {0.301602854832 0.511518443168 0.343161856476} O2 5 1
6 {} {0.259627474689 0.398085444805 0.265173004571} C2 6 1
6 {} {0.129435401508 0.457023145738 0.215276304751} C3 7 1
8 {} {0.185491934295 0.562541375419 0.138752856619} O3 8 1
8 {} {0.125640162192 0.597887052678 0.259949161559} O4 9 1
14 {} {0.353078382335 0.540494281467 0.348309927851} Si3 10 1
7 {} {0.387828209447 0.477542261851 0.389887614517} N1 11 1
14 {} {0.44220427672 0.47597710928 0.348924121016} Si4 12 1
14 {} {0.367427592528 0.423329461622 0.47267841187} Si5 13 1
7 {} {0.338310205846 0.461152836218 0.558101948851} N2 14 1
7 {} {0.46411944849 0.555630056834 0.355079115722} N3 15 1
1 {} {0.196068701464 0.499628110656 0.372498619003} H1 16 1
1 {} {0.21551105847 0.579060614686 0.338201852162} H2 17 1
1 {} {0.248673356334 0.54446407165 0.14366920488} H3 18 1
1 {} {0.254486425276 0.375101089764 0.331023401595} H4 19 1
1 {} {0.291361350937 0.379052090445 0.238408734379} H5 20 1
1 {} {0.232871830989 0.380966629415 0.220493398934} H6 21 1
1 {} {0.102923499036 0.46320195582 0.165229046328} H7 22 1
1 {} {0.113902435531 0.43926077671 0.277467587902} H8 23 1
1 {} {0.151851810249 0.417213123224 0.191660121763} H9 24 1
1 {} {0.166994597777 0.585644651652 0.0955564595605} H10 25 1
1 {} {0.0972577863125 0.58552629412 0.286010296372} H11 26 1
1 {} {0.369452912903 0.560419172274 0.258406871371} H12 27 1
1 {} {0.351932781629 0.599281236785 0.409303821179} H13 28 1
1 {} {0.466263710423 0.423597272014 0.401634704587} H14 29 1
1 {} {0.444353891628 0.45865999201 0.252274551702} H15 30 1
1 {} {0.335948637894 0.374181116164 0.432423632644} H16 31 1
1 {} {0.406894185136 0.389093669835 0.511985256046} H17 32 1
1 {} {0.306680775941 0.477638773397 0.547162653826} H18 33 1
1 {} {0.354306748029 0.491540971308 0.602098667443} H19 34 1
1 {} {0.487080734781 0.570649447302 0.309269474423} H20 35 1
1 {} {0.469984304582 0.577881383596 0.414990962473} H21 36 1
6 {} {0.652519832986 0.637560225023 0.498658048517} C4 37 1
14 {} {0.613054929961 0.573754612599 0.450765043673} Si6 38 1
14 {} {0.650192977555 0.724251852221 0.453833789628} Si7 39 1
8 {} {0.610708283529 0.582016145543 0.341059628224} O5 40 1
8 {} {0.632744364788 0.49903037616 0.475023836037} O6 41 1
6 {} {0.555984829932 0.579856261087 0.499975485764} C5 42 1
6 {} {0.602592049477 0.774692432249 0.498526887948} C6 43 1
8 {} {0.645883542626 0.713465350649 0.343307416735} O7 44 1
8 {} {0.697765938163 0.765580826057 0.469476463443} O8 45 1
14 {} {0.643317348438 0.42111852256 0.447135225012} Si8 46 1
7 {} {0.59801535662 0.368965239469 0.465343432002} N4 47 1
14 {} {0.578433916321 0.319677736904 0.376719691699} Si9 48 1
14 {} {0.573328778097 0.365624168703 0.571644268358} Si10 49 1
7 {} {0.608561222169 0.384408008699 0.658742491835} N5 50 1
7 {} {0.613470791028 0.257039960624 0.339453259446} N6 51 1
1 {} {0.648388227136 0.639126079562 0.571745440956} H22 52 1
1 {} {0.686576798253 0.618805067477 0.486206622266} H23 53 1
1 {} {0.623063535736 0.624404851298 0.319261080362} H24 54 1
1 {} {0.556108356645 0.569954786298 0.571987607796} H25 55 1
1 {} {0.533988837667 0.542926217582 0.468105540709} H26 56 1
1 {} {0.541516394135 0.629863807876 0.488973741308} H27 57 1
1 {} {0.601823042535 0.825107882438 0.46913052496} H28 58 1
1 {} {0.604633814915 0.780205726522 0.571470631395} H29 59 1
1 {} {0.570507067176 0.750520545353 0.483323740485} H30 60 1
1 {} {0.653888931693 0.750878273368 0.305359062684} H31 61 1
1 {} {0.698123933291 0.800628355072 0.514078338809} H32 62 1
1 {} {0.654883933509 0.416072066398 0.350379843778} H33 63 1
1 {} {0.682532345255 0.4007473744 0.501934387878} H34 64 1
1 {} {0.536682350936 0.287728619287 0.409592308153} H35 65 1
1 {} {0.570280933896 0.362590971225 0.297135278982} H36 66 1
1 {} {0.53614815861 0.415017355745 0.577955646297} H37 67 1
1 {} {0.556137734086 0.296199607022 0.583454542618} H38 68 1
1 {} {0.615122508806 0.432978771853 0.673628755038} H39 69 1
1 {} {0.635565181191 0.355289537739 0.671802793376} H40 70 1
1 {} {0.638098236022 0.268095653153 0.295186022719} H41 71 1
1 {} {0.623025877631 0.219270421151 0.380669256461} 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