iterations/neb0_image07_iter55.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_image07
@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 {} {0.22211179625 0.525843906398 0.337472475664} C1 1 1
14 {} {0.275539165266 0.488323196668 0.296106774467} Si1 2 1
14 {} {0.175904791567 0.534242780411 0.257622203698} Si2 3 1
8 {} {0.288481916463 0.517484993845 0.19626111739} O1 4 1
8 {} {0.311699718273 0.514037315014 0.370396737918} O2 5 1
6 {} {0.274874180888 0.39493650213 0.290907905572} C2 6 1
6 {} {0.144746146698 0.45432420844 0.239696172018} C3 7 1
8 {} {0.200292897541 0.562423758569 0.164031572412} O3 8 1
8 {} {0.140110406476 0.594291231422 0.287457843719} O4 9 1
14 {} {0.362816897403 0.536035325345 0.369862944852} Si3 10 1
7 {} {0.393898094037 0.466743765335 0.404202562934} N1 11 1
14 {} {0.442055721169 0.468181844952 0.340146809011} Si4 12 1
14 {} {0.380045608417 0.416638762429 0.495848763722} Si5 13 1
7 {} {0.35289286918 0.457381031802 0.58356542917} N2 14 1
7 {} {0.437633003805 0.557050602951 0.302056717766} N3 15 1
1 {} {0.211386618543 0.497252280636 0.396544023561} H1 16 1
1 {} {0.231499169934 0.576162325325 0.361556317106} H2 17 1
1 {} {0.264019208235 0.541650505537 0.166355395717} H3 18 1
1 {} {0.269550620098 0.371438092489 0.356458295642} H4 19 1
1 {} {0.306616957279 0.375697211728 0.264303109591} H5 20 1
1 {} {0.248235969954 0.377845055487 0.245784810988} H6 21 1
1 {} {0.11839702562 0.460804755257 0.189933974836} H7 22 1
1 {} {0.129269200395 0.437573573464 0.302186104747} H8 23 1
1 {} {0.166910663941 0.414190814708 0.216808118797} H9 24 1
1 {} {0.181430715285 0.583706796306 0.120581005597} H10 25 1
1 {} {0.112056567635 0.580291107977 0.31285230184} H11 26 1
1 {} {0.378448279566 0.556364771767 0.280469422796} H12 27 1
1 {} {0.368623044735 0.594198079426 0.433366119669} H13 28 1
1 {} {0.480599899633 0.448325019183 0.401142467894} H14 29 1
1 {} {0.448365970179 0.419783824837 0.253391296391} H15 30 1
1 {} {0.349268185912 0.365942357586 0.464813800426} H16 31 1
1 {} {0.421159988412 0.386908689685 0.535509916677} H17 32 1
1 {} {0.321635957781 0.474948154118 0.573158872199} H18 33 1
1 {} {0.368456180027 0.488494025108 0.626712727049} H19 34 1
1 {} {0.474343208792 0.565905785873 0.316050553837} H20 35 1
1 {} {0.413450102779 0.590107935443 0.337147322759} H21 36 1
6 {} {0.654860516655 0.644187781704 0.474486594887} C4 37 1
14 {} {0.614217032752 0.580769200741 0.443516790415} Si6 38 1
14 {} {0.639770771621 0.729293726672 0.428304271887} Si7 39 1
8 {} {0.587564131473 0.590290969852 0.342181511637} O5 40 1
8 {} {0.629541228945 0.502667598202 0.451898588079} O6 41 1
6 {} {0.57009789732 0.58127399445 0.532349569666} C5 42 1
6 {} {0.588785281555 0.775844116125 0.473230718339} C6 43 1
8 {} {0.631899038007 0.717461823822 0.318208783395} O7 44 1
8 {} {0.684127774525 0.779522415054 0.438380084406} O8 45 1
14 {} {0.630798783855 0.422044674205 0.421412629071} Si8 46 1
7 {} {0.583773323496 0.374357570132 0.443559303948} N4 47 1
14 {} {0.562275581999 0.322906740277 0.350171970301} Si9 48 1
14 {} {0.559683284602 0.366598323573 0.547997612872} Si10 49 1
7 {} {0.593614418822 0.385313590661 0.630799517743} N5 50 1
7 {} {0.597941998204 0.258288046593 0.312490373955} N6 51 1
1 {} {0.645096101567 0.645962582381 0.545768756444} H22 52 1
1 {} {0.691603411013 0.638480422181 0.471101438233} H23 53 1
1 {} {0.601167712231 0.622961307952 0.302455727658} H24 54 1
1 {} {0.575092454738 0.599639293854 0.602558491978} H25 55 1
1 {} {0.564698593989 0.524398881462 0.530630090407} H26 56 1
1 {} {0.538122871385 0.611964799985 0.495032623841} H27 57 1
1 {} {0.587124386122 0.826563945556 0.443888985996} H28 58 1
1 {} {0.589821043763 0.78302765462 0.54615736735} H29 59 1
1 {} {0.556064926079 0.752913375975 0.458196107899} H30 60 1
1 {} {0.638042798611 0.753836794597 0.276630680345} H31 61 1
1 {} {0.683835957178 0.808934541758 0.490735704732} H32 62 1
1 {} {0.639638829904 0.41710727452 0.326558972407} H33 63 1
1 {} {0.669226666614 0.39917297815 0.478143627126} H34 64 1
1 {} {0.521849386136 0.29031679754 0.385291129712} H35 65 1
1 {} {0.555127616579 0.365215530574 0.273672501078} H36 66 1
1 {} {0.522159803295 0.417261998478 0.561176999521} H37 67 1
1 {} {0.541453604137 0.298158847858 0.55918693275} H38 68 1
1 {} {0.600092767068 0.436538623497 0.651701983275} H39 69 1
1 {} {0.623439526565 0.357251105203 0.649795265927} H40 70 1
1 {} {0.621793782899 0.270527052729 0.269059112596} H41 71 1
1 {} {0.606447779879 0.2207180701 0.352315107928} 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