iterations/neb0_image08_iter52.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_image08
@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 {} {0.223823474809 0.525233091544 0.340446282252} C1 1 1
14 {} {0.277234534305 0.487921900845 0.2986380537} Si1 2 1
14 {} {0.177565745947 0.533868347288 0.259882135585} Si2 3 1
8 {} {0.29040873077 0.519455639819 0.200017477959} O1 4 1
8 {} {0.31475478938 0.511630473482 0.372497923467} O2 5 1
6 {} {0.276269898811 0.394601817027 0.292598441379} C2 6 1
6 {} {0.146184862273 0.454089557335 0.242032366355} C3 7 1
8 {} {0.202206363101 0.56083732832 0.16637214746} O3 8 1
8 {} {0.142180841983 0.594318676302 0.288189000596} O4 9 1
14 {} {0.366950184337 0.536242182801 0.373338038173} Si3 10 1
7 {} {0.398561672739 0.468452388225 0.409919857882} N1 11 1
14 {} {0.44685399296 0.46649693825 0.347142510953} Si4 12 1
14 {} {0.38251052065 0.419067510691 0.499376828046} Si5 13 1
7 {} {0.354368099455 0.45717379681 0.586492748285} N2 14 1
7 {} {0.447577130384 0.557977343654 0.320744338896} N3 15 1
1 {} {0.212728401039 0.49668038703 0.399378741156} H1 16 1
1 {} {0.232572683079 0.575852140767 0.364560295103} H2 17 1
1 {} {0.265361411924 0.541408019252 0.16984825431} H3 18 1
1 {} {0.270981349895 0.371487691525 0.35821578904} H4 19 1
1 {} {0.307961543691 0.375546905269 0.265861952119} H5 20 1
1 {} {0.249547799475 0.377927364983 0.247705424066} H6 21 1
1 {} {0.119651737971 0.460509224012 0.192179249921} H7 22 1
1 {} {0.130575421679 0.436823959238 0.304380537574} H8 23 1
1 {} {0.168276111414 0.413806808269 0.218739086581} H9 24 1
1 {} {0.183280978102 0.582916658441 0.122670952958} H10 25 1
1 {} {0.113790443927 0.581167827961 0.313825620781} H11 26 1
1 {} {0.381860181132 0.55639704526 0.282412898342} H12 27 1
1 {} {0.369287968124 0.595531695562 0.436259252689} H13 28 1
1 {} {0.48174541294 0.438494935261 0.411964858718} H14 29 1
1 {} {0.453917116931 0.430239005619 0.262113168053} H15 30 1
1 {} {0.350644465313 0.366546324409 0.463598305171} H16 31 1
1 {} {0.423161111167 0.386079930225 0.538693431056} H17 32 1
1 {} {0.323164601717 0.475058724162 0.575402651679} H18 33 1
1 {} {0.370124626873 0.488681698358 0.629489996443} H19 34 1
1 {} {0.483702601157 0.565297747034 0.317010631592} H20 35 1
1 {} {0.430324051062 0.589078037628 0.379737703961} H21 36 1
6 {} {0.649518603055 0.643241129655 0.472674840235} C4 37 1
14 {} {0.608357720291 0.580273904735 0.43648929343} Si6 38 1
14 {} {0.636961607084 0.729050103483 0.425774570122} Si7 39 1
8 {} {0.589806749976 0.588971062529 0.334891748996} O5 40 1
8 {} {0.62405865901 0.502433226415 0.448217059937} O6 41 1
6 {} {0.559724687901 0.583408638674 0.514840487877} C5 42 1
6 {} {0.586676432098 0.776730932018 0.470949791566} C6 43 1
8 {} {0.63074947813 0.717139251529 0.31594976737} O7 44 1
8 {} {0.683025587444 0.776266970438 0.439020405874} O8 45 1
14 {} {0.628293482899 0.423548633714 0.421004098144} Si8 46 1
7 {} {0.581532665297 0.372142129972 0.438137491636} N4 47 1
14 {} {0.561926332493 0.322858549437 0.350555797717} Si9 48 1
14 {} {0.557341715162 0.36782741168 0.546403139092} Si10 49 1
7 {} {0.593589070155 0.386732676095 0.631751905818} N5 50 1
7 {} {0.596152820565 0.259864481148 0.31166725676} N6 51 1
1 {} {0.638848879578 0.644251184605 0.543008532274} H22 52 1
1 {} {0.685773548779 0.633286997866 0.465928121697} H23 53 1
1 {} {0.601867340546 0.624294251308 0.297296044518} H24 54 1
1 {} {0.563637832024 0.593247225705 0.586846228382} H25 55 1
1 {} {0.553602103044 0.529394611212 0.497824654712} H26 56 1
1 {} {0.534952269494 0.617120091248 0.483703603018} H27 57 1
1 {} {0.585451564865 0.827515165775 0.441517321511} H28 58 1
1 {} {0.588265820397 0.783206930461 0.543952410967} H29 59 1
1 {} {0.554214034977 0.753268813887 0.455716276687} H30 60 1
1 {} {0.636869076284 0.75399054419 0.275907261448} H31 61 1
1 {} {0.682203148607 0.807404205886 0.488383567109} H32 62 1
1 {} {0.638267017336 0.417714832394 0.322563765248} H33 63 1
1 {} {0.667089697172 0.401230486268 0.475454134599} H34 64 1
1 {} {0.519896533551 0.290280850637 0.383125825535} H35 65 1
1 {} {0.55346077757 0.365838004257 0.270699072598} H36 66 1
1 {} {0.520751926121 0.417876468326 0.557908483951} H37 67 1
1 {} {0.539511809998 0.298357502342 0.556687719237} H38 68 1
1 {} {0.598245360183 0.434923082175 0.647430233439} H39 69 1
1 {} {0.620146684134 0.358367986008 0.646381173321} H40 70 1
1 {} {0.620953792668 0.270969617097 0.267467364995} H41 71 1
1 {} {0.605842179483 0.221375856168 0.351941676432} 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