iterations/neb0_image04_iter38.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 {} {0.210653770537 0.527793005252 0.318412877168} C1 1 1
14 {} {0.264395388454 0.490449939085 0.276780985685} Si1 2 1
14 {} {0.164012057665 0.536120625961 0.237600597042} Si2 3 1
8 {} {0.276711487044 0.52225320792 0.178090693071} O1 4 1
8 {} {0.304330009166 0.511353816998 0.347469400021} O2 5 1
6 {} {0.262492515719 0.397315863125 0.270205787632} C2 6 1
6 {} {0.132356017806 0.456499583286 0.220097537616} C3 7 1
8 {} {0.188333256844 0.562201719023 0.143329686851} O3 8 1
8 {} {0.128662008414 0.596814771301 0.265563847246} O4 9 1
14 {} {0.355797320708 0.540257196025 0.353196203533} Si3 10 1
7 {} {0.390197200986 0.476926556531 0.394679265752} N1 11 1
14 {} {0.443810372143 0.474630012145 0.350915957192} Si4 12 1
14 {} {0.370250156103 0.422661038612 0.477711741848} Si5 13 1
7 {} {0.340984296387 0.460367404279 0.563025468335} N2 14 1
7 {} {0.463133498294 0.55609883564 0.352979560594} N3 15 1
1 {} {0.199023032857 0.499189433138 0.376854335478} H1 16 1
1 {} {0.218674943773 0.57861315749 0.342398969549} H2 17 1
1 {} {0.251574548632 0.543909739855 0.147868458872} H3 18 1
1 {} {0.25724506711 0.374037467025 0.335765582787} H4 19 1
1 {} {0.294162179671 0.378096076601 0.243522110194} H5 20 1
1 {} {0.235723184207 0.380494140685 0.225358478388} H6 21 1
1 {} {0.105875640244 0.462969603251 0.170004461321} H7 22 1
1 {} {0.116725775564 0.438994018267 0.282362267854} H8 23 1
1 {} {0.154609797296 0.41648077191 0.196533436899} H9 24 1
1 {} {0.16969411771 0.585351757296 0.100333307525} H10 25 1
1 {} {0.100173044341 0.584317389655 0.29117262689} H11 26 1
1 {} {0.372318911515 0.560121550176 0.263685205419} H12 27 1
1 {} {0.354808254421 0.598850661409 0.414340520815} H13 28 1
1 {} {0.469114350918 0.424214387974 0.405153557047} H14 29 1
1 {} {0.446652519483 0.455799458065 0.255201003983} H15 30 1
1 {} {0.338891499574 0.373498362284 0.437083492638} H16 31 1
1 {} {0.409919773833 0.388461777264 0.516351356391} H17 32 1
1 {} {0.30943691715 0.476930856725 0.551695298271} H18 33 1
1 {} {0.356897989859 0.491127638276 0.606743122898} H19 34 1
1 {} {0.48939765369 0.56851723587 0.312690124777} H20 35 1
1 {} {0.46789497379 0.577994224302 0.41340351819} H21 36 1
6 {} {0.65062718727 0.63871701461 0.493821638564} C4 37 1
14 {} {0.611379240987 0.574912493796 0.447679123693} Si6 38 1
14 {} {0.647437611891 0.7250888175 0.448702542585} Si7 39 1
8 {} {0.606499012546 0.583166708835 0.338049261874} O5 40 1
8 {} {0.630808973995 0.499810538951 0.470645272049} O6 41 1
6 {} {0.555586876804 0.581057598125 0.500593152807} C5 42 1
6 {} {0.599682661907 0.775429332847 0.493513837408} C6 43 1
8 {} {0.643698900713 0.713772580481 0.338249899806} O7 44 1
8 {} {0.694783260029 0.766933769754 0.46445604804} O8 45 1
14 {} {0.640635382862 0.421672566468 0.442871890045} Si8 46 1
7 {} {0.595070732822 0.369809675561 0.460765449549} N4 47 1
14 {} {0.575556717392 0.320449432232 0.371916056549} Si9 48 1
14 {} {0.57038617168 0.366025107019 0.567099068921} Si10 49 1
7 {} {0.605654670533 0.384889031223 0.654100931705} N5 50 1
7 {} {0.610401822588 0.257685962849 0.334289214282} N6 51 1
1 {} {0.645885603261 0.639742721743 0.566730376022} H22 52 1
1 {} {0.684737482974 0.620458740576 0.481492263332} H23 53 1
1 {} {0.619759869634 0.624449471406 0.314714698931} H24 54 1
1 {} {0.554929812794 0.572276904488 0.572960042558} H25 55 1
1 {} {0.535958081096 0.541249268908 0.468846243349} H26 56 1
1 {} {0.539672858208 0.629469476075 0.486277748328} H27 57 1
1 {} {0.598901534172 0.825906901833 0.464121924307} H28 58 1
1 {} {0.60175481261 0.780992977802 0.566517242072} H29 59 1
1 {} {0.567508069342 0.751457675584 0.478617187799} H30 60 1
1 {} {0.651078453718 0.751408131248 0.300207204796} H31 61 1
1 {} {0.69522330867 0.801523164532 0.509481773433} H32 62 1
1 {} {0.652015978875 0.416834999592 0.346003241503} H33 63 1
1 {} {0.679848343512 0.401308660979 0.497739689337} H34 64 1
1 {} {0.533795413509 0.288576316431 0.404644808518} H35 65 1
1 {} {0.567300512452 0.36325096055 0.29228363913} H36 66 1
1 {} {0.533034833011 0.415122303755 0.574010732308} H37 67 1
1 {} {0.553483399528 0.296314102737 0.578664179392} H38 68 1
1 {} {0.612175193567 0.43364248025 0.668642323584} H39 69 1
1 {} {0.632773202984 0.356004678884 0.667411363273} H40 70 1
1 {} {0.634948903261 0.268625007698 0.289908761292} H41 71 1
1 {} {0.619749354657 0.219554029697 0.375198480077} 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