./iterations/neb0_image09_iter18.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_image09
@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 {} {0.224142555429 0.525230505221 0.340670524561} C1 1 1
14 {} {0.278131923873 0.488328539558 0.299023076843} Si1 2 1
14 {} {0.177499047112 0.533663501435 0.259716437857} Si2 3 1
8 {} {0.290625816126 0.521169756902 0.201002000874} O1 4 1
8 {} {0.317832082189 0.508749326707 0.369938756589} O2 5 1
6 {} {0.27614302058 0.395068085102 0.291912808653} C2 6 1
6 {} {0.145917096183 0.453971336659 0.241957025679} C3 7 1
8 {} {0.201973952478 0.559775870902 0.165520592318} O3 8 1
8 {} {0.14208796837 0.594710900825 0.28673421198} O4 9 1
14 {} {0.369354415335 0.5378769642 0.374470400474} Si3 10 1
7 {} {0.402425783718 0.473473194214 0.417624889649} N1 11 1
14 {} {0.455242308638 0.470992903546 0.369655020795} Si4 12 1
14 {} {0.383433132455 0.41962889083 0.500451586199} Si5 13 1
7 {} {0.354713726761 0.458283552645 0.585022578063} N2 14 1
7 {} {0.466188591032 0.556039937386 0.359953742404} N3 15 1
1 {} {0.212560779407 0.496598422658 0.399150876531} H1 16 1
1 {} {0.232031398796 0.576061440361 0.364854733915} H2 17 1
1 {} {0.265165648086 0.541427596602 0.17030786707} H3 18 1
1 {} {0.270978955381 0.37202233045 0.357708789421} H4 19 1
1 {} {0.307849469839 0.375960511471 0.265180936576} H5 20 1
1 {} {0.249363572374 0.377958983077 0.247234956625} H6 21 1
1 {} {0.119397215591 0.460201694734 0.191903267697} H7 22 1
1 {} {0.130389874235 0.436269528747 0.304176149629} H8 23 1
1 {} {0.168321392369 0.414159150143 0.218378009046} H9 24 1
1 {} {0.183434591707 0.58267194915 0.122243709273} H10 25 1
1 {} {0.113723928152 0.582373615329 0.312825465606} H11 26 1
1 {} {0.385593456978 0.557234610263 0.284961576271} H12 27 1
1 {} {0.368513386776 0.596098246017 0.436004950071} H13 28 1
1 {} {0.482386044977 0.423016247586 0.426234686444} H14 29 1
1 {} {0.460568059186 0.451759047087 0.27404267718} H15 30 1
1 {} {0.352368587561 0.370891870727 0.459439442257} H16 31 1
1 {} {0.423431928838 0.386026529181 0.538534083848} H17 32 1
1 {} {0.323158051111 0.474511621186 0.5738846637} H18 33 1
1 {} {0.370736440576 0.488483513371 0.628871660718} H19 34 1
1 {} {0.498325650558 0.565532021248 0.334066827444} H20 35 1
1 {} {0.468504432675 0.576782030473 0.421397990739} H21 36 1
6 {} {0.63860993696 0.642090090543 0.47187612574} C4 37 1
14 {} {0.601498265653 0.578736961715 0.426174628668} Si6 38 1
14 {} {0.633902943662 0.727621667742 0.426775326655} Si7 39 1
8 {} {0.593191566006 0.585635008743 0.317232673843} O5 40 1
8 {} {0.61672791246 0.501400239535 0.447871338137} O6 41 1
6 {} {0.547944378665 0.587321875312 0.488292513946} C5 42 1
6 {} {0.586141616055 0.777589194728 0.47177553874} C6 43 1
8 {} {0.629481203542 0.716312270289 0.316504540411} O7 44 1
8 {} {0.681304716164 0.768921691621 0.442642490267} O8 45 1
14 {} {0.626950876718 0.423729511357 0.420416041403} Si8 46 1
7 {} {0.581543717136 0.371951765229 0.438571040599} N4 47 1
14 {} {0.562078793852 0.322650109125 0.350095195023} Si9 48 1
14 {} {0.557068205585 0.368415117461 0.545483791911} Si10 49 1
7 {} {0.592459612884 0.387327529517 0.631753898779} N5 50 1
7 {} {0.596983679358 0.259953436285 0.31258189275} N6 51 1
1 {} {0.63192626133 0.641869341469 0.544145909187} H22 52 1
1 {} {0.671922271023 0.622718078744 0.459633317513} H23 53 1
1 {} {0.605969969329 0.626714953664 0.293113631341} H24 54 1
1 {} {0.543465544748 0.57557400284 0.55919221761} H25 55 1
1 {} {0.537028655783 0.540901449463 0.457751757153} H26 56 1
1 {} {0.528294852494 0.630391698504 0.465817691552} H27 57 1
1 {} {0.585363841157 0.82808629451 0.442363342542} H28 58 1
1 {} {0.588140181313 0.783238252693 0.544734336753} H29 59 1
1 {} {0.554012260709 0.753631055915 0.456659854891} H30 60 1
1 {} {0.637363146126 0.753805502121 0.278646741505} H31 61 1
1 {} {0.681628697939 0.803799026034 0.487392072124} H32 62 1
1 {} {0.638372867355 0.419127742069 0.323637488387} H33 63 1
1 {} {0.666085637914 0.403864485726 0.475296220229} H34 64 1
1 {} {0.520263879538 0.290718375771 0.38289823059} H35 65 1
1 {} {0.553804466816 0.365587993577 0.270761001879} H36 66 1
1 {} {0.520089679729 0.418049943656 0.553116607205} H37 67 1
1 {} {0.539615709816 0.299115499419 0.556850021351} H38 68 1
1 {} {0.598603322461 0.435827984424 0.647056572421} H39 69 1
1 {} {0.619221043804 0.358333665566 0.645432003759} H40 70 1
1 {} {0.621611059598 0.271135819308 0.26835124355} H41 71 1
1 {} {0.606492789827 0.22215112507 0.353853840773} 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