./iterations/neb0_image04_iter4.sci output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
#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 {} {0.210253591967 0.527752277986 0.318215849329} C1 1 1
14 {} {0.264185119318 0.490776373409 0.276374634582} Si1 2 1
14 {} {0.16355396952 0.536277417345 0.237223683811} Si2 3 1
8 {} {0.276802742664 0.523958245824 0.178606912307} O1 4 1
8 {} {0.304152801846 0.511052764772 0.347369149178} O2 5 1
6 {} {0.262216941737 0.39759850527 0.269347893678} C2 6 1
6 {} {0.132021344448 0.45654979972 0.219471579345} C3 7 1
8 {} {0.188054558133 0.562071763741 0.142926333702} O3 8 1
8 {} {0.128207221487 0.597409521819 0.264098071839} O4 9 1
14 {} {0.355639545976 0.539993861618 0.352442397738} Si3 10 1
7 {} {0.390404083209 0.477061632872 0.394059336089} N1 11 1
14 {} {0.444771604637 0.475528711592 0.353153154065} Si4 12 1
14 {} {0.369999729731 0.422862822802 0.476883803083} Si5 13 1
7 {} {0.340890738342 0.460694415063 0.562270435353} N2 14 1
7 {} {0.466670343015 0.555167058038 0.359250662123} N3 15 1
1 {} {0.198643315585 0.499154435442 0.376698244475} H1 16 1
1 {} {0.218078925868 0.578585074861 0.342401119631} H2 17 1
1 {} {0.251245741806 0.543982293323 0.147870712243} H3 18 1
1 {} {0.257067611998 0.374639359066 0.33522231801} H4 19 1
1 {} {0.293947517492 0.378594297591 0.242567715618} H5 20 1
1 {} {0.235451281881 0.380489721297 0.224655068835} H6 21 1
1 {} {0.105503052293 0.462713122349 0.169411199207} H7 22 1
1 {} {0.116488957311 0.438780499674 0.281641201447} H8 23 1
1 {} {0.154432688392 0.416741086234 0.19583707175} H9 24 1
1 {} {0.169577579374 0.585173525925 0.0997134954896} H10 25 1
1 {} {0.0998350358347 0.585056404054 0.290183365122} H11 26 1
1 {} {0.372036790005 0.559944659693 0.262532892897} H12 27 1
1 {} {0.354512415196 0.598824270293 0.413498789996} H13 28 1
1 {} {0.468851565283 0.423115525915 0.4058379216} H14 29 1
1 {} {0.446938827044 0.458192838785 0.256440876119} H15 30 1
1 {} {0.338521437015 0.373701290557 0.436602314441} H16 31 1
1 {} {0.409473091039 0.388626481926 0.51617010964} H17 32 1
1 {} {0.309265957641 0.477159430216 0.551338529746} H18 33 1
1 {} {0.356899458818 0.491057282855 0.606283884869} H19 34 1
1 {} {0.489670925882 0.570182855695 0.313392278348} H20 35 1
1 {} {0.47255320973 0.577405314942 0.419206757593} H21 36 1
6 {} {0.649942946284 0.638041357 0.494472837291} C4 37 1
14 {} {0.61047689692 0.574211323662 0.446622452876} Si6 38 1
14 {} {0.647597030837 0.724712831452 0.449642786055} Si7 39 1
8 {} {0.608148214273 0.582484485788 0.336890514043} O5 40 1
8 {} {0.630137892714 0.499505121401 0.470836828523} O6 41 1
6 {} {0.553415016337 0.580322648807 0.495789832468} C5 42 1
6 {} {0.600000664689 0.775168174197 0.494329888329} C6 43 1
8 {} {0.643266094076 0.713950190477 0.33916064908} O7 44 1
8 {} {0.695192108683 0.766049483389 0.465294106149} O8 45 1
14 {} {0.640756982372 0.421578953111 0.442957679639} Si8 46 1
7 {} {0.595426367953 0.369418119448 0.461061517052} N4 47 1
14 {} {0.57585999262 0.320196043336 0.372557695453} Si9 48 1
14 {} {0.570764151346 0.366120406952 0.567575674856} Si10 49 1
7 {} {0.605965012923 0.384868998148 0.654522477139} N5 50 1
7 {} {0.610916104599 0.257500811856 0.335284023197} N6 51 1
1 {} {0.645804019306 0.639597857442 0.567567268898} H22 52 1
1 {} {0.683997769462 0.619253202496 0.482032338827} H23 53 1
1 {} {0.620485430992 0.624877414395 0.315092247402} H24 54 1
1 {} {0.553540777591 0.570417020231 0.567765832036} H25 55 1
1 {} {0.531417208098 0.54341022976 0.463936938585} H26 56 1
1 {} {0.53893724568 0.630356182893 0.484785664674} H27 57 1
1 {} {0.599249267938 0.825582091711 0.464962130507} H28 58 1
1 {} {0.602059903761 0.780672512945 0.567279305193} H29 59 1
1 {} {0.567929385897 0.750984257874 0.479140283289} H30 60 1
1 {} {0.651306073464 0.751343345405 0.301204784983} H31 61 1
1 {} {0.695547902747 0.80110112184 0.509910686794} H32 62 1
1 {} {0.652306570006 0.416540884905 0.346201050287} H33 63 1
1 {} {0.679944511181 0.401217841019 0.497734373695} H34 64 1
1 {} {0.534103575435 0.288183919266 0.405420682372} H35 65 1
1 {} {0.567707234733 0.36306103098 0.292957227781} H36 66 1
1 {} {0.533575566112 0.415498058239 0.573751592861} H37 67 1
1 {} {0.553550089373 0.296691633385 0.579262174253} H38 68 1
1 {} {0.612548333764 0.433450703745 0.669460748896} H39 69 1
1 {} {0.632983501613 0.355755262764 0.667608102255} H40 70 1
1 {} {0.63553535444 0.268565910301 0.291018499774} H41 71 1
1 {} {0.62046293617 0.219738572726 0.376517470732} 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