iterations/neb0_image04_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_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 {} {0.210258985266 0.527759726159 0.318226382479} C1 1 1
14 {} {0.264180778128 0.490772702624 0.276404821929} Si1 2 1
14 {} {0.163567493937 0.536278813097 0.237216714501} Si2 3 1
8 {} {0.276789496435 0.523902177145 0.178606203318} O1 4 1
8 {} {0.304172057556 0.511056194037 0.347363960147} O2 5 1
6 {} {0.262223493566 0.397611645122 0.269362137501} C2 6 1
6 {} {0.132028526487 0.4565528078 0.219495120399} C3 7 1
8 {} {0.188067259934 0.562075699563 0.142933702082} O3 8 1
8 {} {0.128223552749 0.597373490602 0.264143873898} O4 9 1
14 {} {0.355647987896 0.540023823618 0.352474336096} Si3 10 1
7 {} {0.390415398254 0.477073921524 0.39408098583} N1 11 1
14 {} {0.444703371138 0.475488669062 0.353075289984} Si4 12 1
14 {} {0.370009574133 0.422860756702 0.476916439449} Si5 13 1
7 {} {0.340896113897 0.46068371048 0.562280176221} N2 14 1
7 {} {0.46652955734 0.555116220566 0.359047395567} N3 15 1
1 {} {0.198657203134 0.499151886683 0.376689116745} H1 16 1
1 {} {0.218099097895 0.578585378696 0.34239793359} H2 17 1
1 {} {0.251259045688 0.543985231871 0.147865631652} H3 18 1
1 {} {0.257076719125 0.374624341898 0.335213177308} H4 19 1
1 {} {0.293952321099 0.378572644099 0.242601984423} H5 20 1
1 {} {0.235463315653 0.380490722674 0.224685890312} H6 21 1
1 {} {0.105513467618 0.462723014618 0.169424028901} H7 22 1
1 {} {0.116494313009 0.438782326909 0.281667762502} H8 23 1
1 {} {0.154440352292 0.416737109017 0.195856112156} H9 24 1
1 {} {0.169582863325 0.58517432673 0.0997383305398} H10 25 1
1 {} {0.0998461027529 0.585043421287 0.290209139869} H11 26 1
1 {} {0.372042246767 0.559942226441 0.262595467339} H12 27 1
1 {} {0.354524140437 0.598803987919 0.413495094083} H13 28 1
1 {} {0.468863766137 0.423145796941 0.40582974124} H14 29 1
1 {} {0.446949606608 0.458172921733 0.256474159081} H15 30 1
1 {} {0.338536888965 0.373707438743 0.436613218238} H16 31 1
1 {} {0.409487411051 0.388618974324 0.516170862544} H17 32 1
1 {} {0.309276495213 0.477157488286 0.551356024549} H18 33 1
1 {} {0.356894031131 0.491053706085 0.606282913596} H19 34 1
1 {} {0.489666586765 0.570171115493 0.31347333513} H20 35 1
1 {} {0.472451442259 0.577412061679 0.418954950447} H21 36 1
6 {} {0.649939334098 0.638036073169 0.494442810673} C4 37 1
14 {} {0.610502822058 0.57422135462 0.44666229794} Si6 38 1
14 {} {0.647604557569 0.724724395043 0.449637949921} Si7 39 1
8 {} {0.608098737522 0.582490533482 0.33686386202} O5 40 1
8 {} {0.630145580476 0.49953168061 0.470834289544} O6 41 1
6 {} {0.553496762816 0.580336776401 0.49598490024} C5 42 1
6 {} {0.599994410159 0.775187368908 0.49430932799} C6 43 1
8 {} {0.643279686515 0.71394184271 0.339131910175} O7 44 1
8 {} {0.695160354882 0.766062288211 0.465276284519} O8 45 1
14 {} {0.640746483289 0.421573060711 0.442968076319} Si8 46 1
7 {} {0.595417739477 0.369433869799 0.461057938765} N4 47 1
14 {} {0.57584707198 0.320187015705 0.372550013226} Si9 48 1
14 {} {0.570748499339 0.366128044877 0.567561065753} Si10 49 1
7 {} {0.605957254866 0.384869157525 0.654521324081} N5 50 1
7 {} {0.610903394649 0.257499405719 0.335254832001} N6 51 1
1 {} {0.645801064569 0.639598479318 0.567544220903} H22 52 1
1 {} {0.683991146148 0.619280154986 0.482015335792} H23 53 1
1 {} {0.620475968952 0.624884084484 0.315067380258} H24 54 1
1 {} {0.553551215179 0.570452355108 0.567868121963} H25 55 1
1 {} {0.531604519515 0.543382859637 0.464087424252} H26 56 1
1 {} {0.538954858114 0.630349937039 0.484806148232} H27 57 1
1 {} {0.599237514529 0.825589684061 0.464935067235} H28 58 1
1 {} {0.602048077252 0.780678905403 0.567270951995} H29 59 1
1 {} {0.567916483645 0.750997853398 0.479127538344} H30 60 1
1 {} {0.651299872292 0.751349054541 0.301172657355} H31 61 1
1 {} {0.695539813063 0.80110153142 0.509884280915} H32 62 1
1 {} {0.652298289959 0.416552255606 0.346184073524} H33 63 1
1 {} {0.679945826865 0.401224829612 0.497737408674} H34 64 1
1 {} {0.534099860762 0.28819829954 0.405388078308} H35 65 1
1 {} {0.567693722674 0.363064088761 0.292932011424} H36 66 1
1 {} {0.533558375299 0.415493519418 0.57375541226} H37 67 1
1 {} {0.553546014724 0.296670141611 0.579242830964} H38 68 1
1 {} {0.612539089564 0.433455510838 0.66943407299} H39 69 1
1 {} {0.632981325759 0.355761688706 0.667606448071} H40 70 1
1 {} {0.635519901168 0.26857167349 0.29098325217} H41 71 1
1 {} {0.620441159479 0.219736686983 0.376486116392} 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