iterations/neb0_image05_iter26.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.356609005361 0.540551703437 0.422720805103} C1 1 1
14 {} {0.337633608643 0.507439095601 0.533786280348} Si1 2 1
14 {} {0.411596055948 0.583392928634 0.418229973445} Si2 3 1
8 {} {0.340915231928 0.567708310803 0.609038209194} O1 4 1
8 {} {0.284659195908 0.485530490192 0.52579592065} O2 5 1
6 {} {0.369285953856 0.431459614961 0.56916635792} C2 6 1
6 {} {0.460584355001 0.526141936863 0.411959816249} C3 7 1
8 {} {0.413412830206 0.627217525767 0.513807659634} O3 8 1
8 {} {0.41197011891 0.634154700203 0.330309231915} O4 9 1
14 {} {0.232363518879 0.491064359165 0.556382071954} Si3 10 1
7 {} {0.212765215667 0.412328607826 0.587890511306} N1 11 1
14 {} {0.176749285108 0.408049452291 0.679785814426} Si4 12 1
14 {} {0.228366470216 0.342344201214 0.523886142127} Si5 13 1
7 {} {0.229556516075 0.35484978098 0.410318542608} N2 14 1
7 {} {0.129239270443 0.456382962168 0.672613260571} N3 15 1
1 {} {0.356305891454 0.500082243421 0.372706647332} H1 16 1
1 {} {0.331561834222 0.577517020718 0.400687579344} H2 17 1
1 {} {0.36468960002 0.599838994273 0.595947261956} H3 18 1
1 {} {0.365970745953 0.390436816522 0.520706656365} H4 19 1
1 {} {0.356641343218 0.413385884129 0.633682477337} H5 20 1
1 {} {0.405006573633 0.442432290013 0.577425928536} H6 21 1
1 {} {0.492618065247 0.553198427092 0.411549016336} H7 22 1
1 {} {0.459112083179 0.495129530089 0.351315002758} H8 23 1
1 {} {0.461100218761 0.492339624727 0.469770687814} H9 24 1
1 {} {0.438759589488 0.656392699857 0.523897450491} H10 25 1
1 {} {0.440532720926 0.64239627003 0.302089623657} H11 26 1
1 {} {0.226610829641 0.536727565315 0.634407041101} H12 27 1
1 {} {0.206864701519 0.517644403526 0.478642939021} H13 28 1
1 {} {0.163874045392 0.336331971885 0.68794834333} H14 29 1
1 {} {0.199809874336 0.432404782976 0.761634527354} H15 30 1
1 {} {0.274295649045 0.32062370858 0.548747083939} H16 31 1
1 {} {0.195239827203 0.288918889833 0.544204717343} H17 32 1
1 {} {0.256011692487 0.378724175092 0.382318499399} H18 33 1
1 {} {0.201077428528 0.365442704579 0.37627955524} H19 34 1
1 {} {0.129055262112 0.503992059394 0.696274029898} H20 35 1
1 {} {0.106570015869 0.450380005992 0.622837710012} H21 36 1
6 {} {0.585322016675 0.342195084436 0.309140497598} C4 37 1
14 {} {0.580809165895 0.375363814301 0.426362583994} Si6 38 1
14 {} {0.569328004066 0.253164983971 0.291216659775} Si7 39 1
8 {} {0.609658005511 0.326499065328 0.49426053165} O5 40 1
8 {} {0.603065847599 0.450711673675 0.431105783779} O6 41 1
6 {} {0.521678767834 0.383135564734 0.463209604515} C5 42 1
6 {} {0.508427303456 0.242498158075 0.267666199068} C6 43 1
8 {} {0.584626321323 0.214549532209 0.385499189203} O7 44 1
8 {} {0.599055259314 0.216155385618 0.211369286972} O8 45 1
14 {} {0.646869489259 0.495593987917 0.459746045849} Si8 46 1
7 {} {0.631328690883 0.576628040143 0.486823728327} N4 47 1
14 {} {0.637910044234 0.604369295412 0.597215559012} Si9 48 1
14 {} {0.607407071403 0.630278682377 0.407925889901} Si10 49 1
7 {} {0.618585201546 0.61089989574 0.298369180307} N5 50 1
7 {} {0.690711026955 0.624235919389 0.633895732103} N6 51 1
1 {} {0.565861594887 0.374012313375 0.263283436986} H22 52 1
1 {} {0.620632488407 0.347345251303 0.289465650952} H23 53 1
1 {} {0.607660950738 0.279378746441 0.476743823745} H24 54 1
1 {} {0.502990529524 0.415681443971 0.417644888637} H25 55 1
1 {} {0.520156427614 0.405466800065 0.530186977138} H26 56 1
1 {} {0.504740880475 0.334375989649 0.465666458187} H27 57 1
1 {} {0.499154829959 0.189373987711 0.263048627631} H28 58 1
1 {} {0.499128672565 0.266627784269 0.204303716269} H29 59 1
1 {} {0.488008551582 0.26533724401 0.320457495259} H30 60 1
1 {} {0.587357122194 0.166198099672 0.383211454954} H31 61 1
1 {} {0.585847263114 0.212119135196 0.152620285858} H32 62 1
1 {} {0.668889260621 0.466859585879 0.540432495389} H33 63 1
1 {} {0.678549823936 0.495229163481 0.38308294559} H34 64 1
1 {} {0.610326938195 0.666368194919 0.603658145683} H35 65 1
1 {} {0.621461916363 0.551297168032 0.658712066658} H36 66 1
1 {} {0.55764057654 0.629600647667 0.415420845586} H37 67 1
1 {} {0.624377704502 0.699139143926 0.425733955734} H38 68 1
1 {} {0.602075379386 0.572630539949 0.268010087433} H39 69 1
1 {} {0.650158224603 0.614636132592 0.273938492685} H40 70 1
1 {} {0.712016610833 0.58699035307 0.651387221215} H41 71 1
1 {} {0.707599367796 0.663223766301 0.606507387307} 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