iterations/neb0_image08_iter19.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 {} {0.221253372536 0.525750322068 0.335976109785} C1 1 1
14 {} {0.275186998633 0.48879715963 0.294267992921} Si1 2 1
14 {} {0.174604245824 0.534197924099 0.254988985878} Si2 3 1
8 {} {0.287707693219 0.521708240315 0.196294284807} O1 4 1
8 {} {0.315013451917 0.509228412057 0.365083716944} O2 5 1
6 {} {0.273207274205 0.395561517038 0.287170396242} C2 6 1
6 {} {0.142994231658 0.454525377454 0.237246598698} C3 7 1
8 {} {0.199077368819 0.560278390095 0.160735519393} O3 8 1
8 {} {0.139190370875 0.595225010934 0.282008598778} O4 9 1
14 {} {0.366488728445 0.538258627228 0.369868429932} Si3 10 1
7 {} {0.400010679061 0.474291621842 0.412580648555} N1 11 1
14 {} {0.453569271076 0.471966132669 0.366999610291} Si4 12 1
14 {} {0.380713441279 0.420449677347 0.495235306263} Si5 13 1
7 {} {0.351748234685 0.458577489602 0.580506406986} N2 14 1
7 {} {0.468526432019 0.555365822621 0.362868197451} N3 15 1
1 {} {0.209626619102 0.497132028386 0.394448065393} H1 16 1
1 {} {0.229116238128 0.576608530734 0.360121958522} H2 17 1
1 {} {0.262251162942 0.54196639354 0.165564681473} H3 18 1
1 {} {0.268036848892 0.372544315167 0.352974154213} H4 19 1
1 {} {0.304917464166 0.376479846532 0.260425057931} H5 20 1
1 {} {0.246424390674 0.378499663906 0.242469565506} H6 21 1
1 {} {0.116485132673 0.460754810475 0.187190593084} H7 22 1
1 {} {0.127451304584 0.436812701389 0.299454416422} H8 23 1
1 {} {0.165383547833 0.414701774333 0.213647734254} H9 24 1
1 {} {0.180506527304 0.58318809166 0.117505312192} H10 25 1
1 {} {0.110806804893 0.582918304179 0.308053427917} H11 26 1
1 {} {0.382873777366 0.557883885497 0.280385416515} H12 27 1
1 {} {0.365561131799 0.596708444608 0.431283815209} H13 28 1
1 {} {0.479749667262 0.422945209005 0.422235191893} H14 29 1
1 {} {0.457718498975 0.453670706762 0.270764215476} H15 30 1
1 {} {0.349561995787 0.371704159666 0.454487032109} H16 31 1
1 {} {0.420483584049 0.386694199071 0.533693676237} H17 32 1
1 {} {0.320132234772 0.47519746921 0.569027993937} H18 33 1
1 {} {0.367854284921 0.489172614594 0.624258482819} H19 34 1
1 {} {0.497786661467 0.566704725808 0.3298885476} H20 35 1
1 {} {0.472059546556 0.576776197048 0.42383021602} H21 36 1
6 {} {0.640540673726 0.640980891071 0.476653092981} C4 37 1
14 {} {0.602666651483 0.577440117549 0.430318629201} Si6 38 1
14 {} {0.636751398184 0.726938692963 0.431617355803} Si7 39 1
8 {} {0.596295298287 0.584991386544 0.321213428841} O5 40 1
8 {} {0.619535205411 0.501110651334 0.452804307739} O6 41 1
6 {} {0.547990099745 0.585240429739 0.487777229601} C5 42 1
6 {} {0.589058634105 0.777118889326 0.476514339864} C6 43 1
8 {} {0.632407752362 0.715826875614 0.321303747219} O7 44 1
8 {} {0.684267366097 0.76826676645 0.44737888092} O8 45 1
14 {} {0.629892550271 0.423301304984 0.425216225294} Si8 46 1
7 {} {0.584377621399 0.37131051915 0.443004754237} N4 47 1
14 {} {0.564903421799 0.322238087914 0.354851871824} Si9 48 1
14 {} {0.559873175911 0.367986665888 0.550221811116} Si10 49 1
7 {} {0.595221693553 0.38684714831 0.636362806924} N5 50 1
7 {} {0.59976987871 0.259262731146 0.31707308828} N6 51 1
1 {} {0.634854378903 0.641459931204 0.54924270136} H22 52 1
1 {} {0.674124514594 0.621864321378 0.464321286167} H23 53 1
1 {} {0.609111534702 0.626398230136 0.29768435249} H24 54 1
1 {} {0.545200615775 0.574244962696 0.559367520923} H25 55 1
1 {} {0.532605707073 0.541706750082 0.45654948947} H26 56 1
1 {} {0.529962582719 0.630855509267 0.4693324249} H27 57 1
1 {} {0.588270375448 0.82758887377 0.447111389941} H28 58 1
1 {} {0.591069262393 0.782717169617 0.549458587119} H29 59 1
1 {} {0.556952640271 0.753098916657 0.461374832632} H30 60 1
1 {} {0.640299918176 0.75329544715 0.28335656502} H31 61 1
1 {} {0.684575517636 0.803231947965 0.49211697449} H32 62 1
1 {} {0.64129258561 0.418635731967 0.32849475481} H33 63 1
1 {} {0.669014536024 0.403373728532 0.48006007312} H34 64 1
1 {} {0.523202855302 0.290286966778 0.387714122637} H35 65 1
1 {} {0.556734637425 0.364990941743 0.275617602908} H36 66 1
1 {} {0.522738548882 0.417575603733 0.557175752609} H37 67 1
1 {} {0.542543093811 0.29860619656 0.561582620763} H38 68 1
1 {} {0.601494817836 0.435201566909 0.651714465841} H39 69 1
1 {} {0.621986571697 0.35787439735 0.64996268168} H40 70 1
1 {} {0.624573591402 0.270653194957 0.273031192615} H41 71 1
1 {} {0.609438929092 0.221535607849 0.358686798974} 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