iterations/neb0_image01_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_image01
@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 {} {0.202620028926 0.529266023786 0.305258429187} C1 1 1
14 {} {0.256447123176 0.491865401206 0.263533282167} Si1 2 1
14 {} {0.155881786051 0.537578721075 0.224572802044} Si2 3 1
8 {} {0.26883624375 0.524354119306 0.165258647543} O1 4 1
8 {} {0.296705542609 0.511937816565 0.333982852043} O2 5 1
6 {} {0.254356111132 0.398649895039 0.257008513685} C2 6 1
6 {} {0.124179648051 0.458039747365 0.206968812013} C3 7 1
8 {} {0.180191646227 0.563157259873 0.129993136804} O3 8 1
8 {} {0.120732626554 0.598557997832 0.252561425654} O4 9 1
14 {} {0.348022850747 0.541397567556 0.339816414173} Si3 10 1
7 {} {0.382859776304 0.478768887565 0.381848561627} N1 11 1
14 {} {0.43728557076 0.476810171925 0.340937048553} Si4 12 1
14 {} {0.362375038034 0.424262914886 0.464282135634} Si5 13 1
7 {} {0.332950160507 0.461746957115 0.549658542543} N2 14 1
7 {} {0.459410492406 0.556348762607 0.347383641446} N3 15 1
1 {} {0.190899564374 0.500824795483 0.363831656104} H1 16 1
1 {} {0.210535730213 0.580167480927 0.329181754121} H2 17 1
1 {} {0.243531755085 0.545434597958 0.134843570736} H3 18 1
1 {} {0.24915564737 0.375564039386 0.322742693631} H4 19 1
1 {} {0.286052198542 0.379548555658 0.230311186322} H5 20 1
1 {} {0.22755746279 0.381820238599 0.212232473894} H6 21 1
1 {} {0.0977117742258 0.46450431277 0.156881587388} H7 22 1
1 {} {0.10854198716 0.440554302195 0.269157815026} H8 23 1
1 {} {0.146395831417 0.417997892246 0.183390004958} H9 24 1
1 {} {0.161661534193 0.586778042671 0.087264486407} H10 25 1
1 {} {0.0921607159455 0.585933368452 0.277971183414} H11 26 1
1 {} {0.364494614498 0.561632244962 0.250296076684} H12 27 1
1 {} {0.346642539998 0.600064522753 0.400830104766} H13 28 1
1 {} {0.461005622693 0.424023189111 0.392988572233} H14 29 1
1 {} {0.439156302544 0.459558401562 0.244204204742} H15 30 1
1 {} {0.330975904384 0.375166688406 0.423638700746} H16 31 1
1 {} {0.401879942067 0.389884749823 0.503388961538} H17 32 1
1 {} {0.30136698325 0.478096829986 0.538290813804} H18 33 1
1 {} {0.348802353065 0.492614478348 0.593454303858} H19 34 1
1 {} {0.482151676466 0.571465008819 0.300986880487} H20 35 1
1 {} {0.465320473296 0.578791815962 0.406829396189} H21 36 1
6 {} {0.657708297744 0.637140180068 0.507057930577} C4 37 1
14 {} {0.61823548347 0.572955886932 0.459625015004} Si6 38 1
14 {} {0.655343174979 0.723563675764 0.461839765529} Si7 39 1
8 {} {0.616050390601 0.580991171176 0.349879288817} O5 40 1
8 {} {0.638383541478 0.498425403606 0.484090966904} O6 41 1
6 {} {0.561019517354 0.578826739288 0.508651210159} C5 42 1
6 {} {0.607683316639 0.773993083277 0.50655009806} C6 43 1
8 {} {0.652073838132 0.712311789215 0.351380749339} O7 44 1
8 {} {0.702731363214 0.765713630602 0.477477947635} O8 45 1
14 {} {0.648629215385 0.420386286938 0.456057516792} Si8 46 1
7 {} {0.603192439817 0.368294278037 0.473728968039} N4 47 1
14 {} {0.583545009852 0.319178272178 0.385190216173} Si9 48 1
14 {} {0.578480424462 0.364337785323 0.580086737762} Si10 49 1
7 {} {0.61352316819 0.383339698492 0.66738826436} N5 50 1
7 {} {0.618378924271 0.25640291902 0.347585886986} N6 51 1
1 {} {0.653775146841 0.638558697007 0.580147589327} H22 52 1
1 {} {0.691811280584 0.618628351215 0.494199819179} H23 53 1
1 {} {0.628249919911 0.623261110409 0.327674074946} H24 54 1
1 {} {0.56082008251 0.569242232134 0.580904684128} H25 55 1
1 {} {0.538962093984 0.541761684118 0.477056562309} H26 56 1
1 {} {0.546408991386 0.628620372315 0.497420346021} H27 57 1
1 {} {0.606869585187 0.824533834152 0.47738804979} H28 58 1
1 {} {0.609905934974 0.779493522248 0.579554430616} H29 59 1
1 {} {0.575501591788 0.749939116773 0.491901674781} H30 60 1
1 {} {0.659440181404 0.749991433137 0.31343690479} H31 61 1
1 {} {0.703143079043 0.800145768069 0.522880462889} H32 62 1
1 {} {0.660114036936 0.415304399147 0.359209971115} H33 63 1
1 {} {0.687835163692 0.399703681235 0.51086946444} H34 64 1
1 {} {0.541704757321 0.28737722757 0.418006145434} H35 65 1
1 {} {0.575399023593 0.361895149209 0.305500149794} H36 66 1
1 {} {0.540975182132 0.413204840445 0.586563017545} H37 67 1
1 {} {0.561641459652 0.294624570575 0.591563117233} H38 68 1
1 {} {0.620067767602 0.432171216821 0.681513651846} H39 69 1
1 {} {0.640674478715 0.354546418609 0.680438355081} H40 70 1
1 {} {0.642793151545 0.267206453186 0.302968796416} H41 71 1
1 {} {0.627751589868 0.218064387766 0.388239686813} 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