iterations/neb0_image06_iter45.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_image06
@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 {} {0.2167994624 0.526615712642 0.328315807398} C1 1 1
14 {} {0.270523495431 0.489395218961 0.286743735154} Si1 2 1
14 {} {0.170154917463 0.534850360422 0.247557469565} Si2 3 1
8 {} {0.282990913473 0.520776592025 0.187885309481} O1 4 1
8 {} {0.310086676585 0.511249954903 0.357719382399} O2 5 1
6 {} {0.268912657939 0.396196259181 0.280575896644} C2 6 1
6 {} {0.13856188727 0.455232833398 0.229795497391} C3 7 1
8 {} {0.19470792595 0.561879368559 0.154063417336} O3 8 1
8 {} {0.134694951936 0.595148276227 0.275820415449} O4 9 1
14 {} {0.361671516715 0.53937541293 0.362659029817} Si3 10 1
7 {} {0.39466109134 0.474276610581 0.403757184827} N1 11 1
14 {} {0.445957775869 0.471216460653 0.351538582406} Si4 12 1
14 {} {0.37598934229 0.421037519634 0.488834482278} Si5 13 1
7 {} {0.346949399442 0.459165890311 0.574158673375} N2 14 1
7 {} {0.455173125248 0.559592574556 0.339035327268} N3 15 1
1 {} {0.205290642611 0.498061163217 0.386875074623} H1 16 1
1 {} {0.224926664695 0.577437421142 0.352179475685} H2 17 1
1 {} {0.257928538991 0.542797706932 0.157821651439} H3 18 1
1 {} {0.263624480213 0.372876709709 0.346082259966} H4 19 1
1 {} {0.30054502937 0.376882793179 0.253847829144} H5 20 1
1 {} {0.242085627147 0.379473371525 0.235794255999} H6 21 1
1 {} {0.112006945562 0.461793085804 0.17988983125} H7 22 1
1 {} {0.122961500838 0.437934762991 0.292193009791} H8 23 1
1 {} {0.160743409939 0.415094310395 0.206408869848} H9 24 1
1 {} {0.175886608161 0.584220692255 0.1105689032} H10 25 1
1 {} {0.106207292698 0.582720986293 0.301695929804} H11 26 1
1 {} {0.378053914178 0.558845942114 0.273314861971} H12 27 1
1 {} {0.361324448442 0.597660581688 0.424623773197} H13 28 1
1 {} {0.475356016933 0.428096945557 0.411570234169} H14 29 1
1 {} {0.451390258322 0.447428127199 0.258937143317} H15 30 1
1 {} {0.344718717652 0.371509184976 0.448173505562} H16 31 1
1 {} {0.416156248212 0.38744539868 0.526539380251} H17 32 1
1 {} {0.315608721776 0.47608099776 0.562073089513} H18 33 1
1 {} {0.362948929804 0.490312853836 0.617160060399} H19 34 1
1 {} {0.490889931174 0.564287888654 0.317834333411} H20 35 1
1 {} {0.454376573993 0.580398091843 0.402143348614} H21 36 1
6 {} {0.648069880763 0.641082541439 0.483769082059} C4 37 1
14 {} {0.60945450449 0.577523502618 0.442025558518} Si6 38 1
14 {} {0.641784978654 0.726697238388 0.438159593705} Si7 39 1
8 {} {0.598623338912 0.585266223751 0.332938100429} O5 40 1
8 {} {0.626210067225 0.500637392267 0.459876834158} O6 41 1
6 {} {0.557743763643 0.584568272943 0.506280838408} C5 42 1
6 {} {0.593470654073 0.776268002914 0.483256793231} C6 43 1
8 {} {0.637955897668 0.714650725943 0.327815349333} O7 44 1
8 {} {0.688722589521 0.769239048394 0.454092162523} O8 45 1
14 {} {0.634699456664 0.422239323122 0.433063408646} Si8 46 1
7 {} {0.588805875704 0.370398937853 0.449830241588} N4 47 1
14 {} {0.569503378069 0.321448814404 0.362570981412} Si9 48 1
14 {} {0.564176233597 0.367353369931 0.558212880947} Si10 49 1
7 {} {0.599715288772 0.386001455673 0.642513647815} N5 50 1
7 {} {0.603993166671 0.25821416597 0.323542086091} N6 51 1
1 {} {0.640540671962 0.640986691942 0.555952358472} H22 52 1
1 {} {0.682352752052 0.623936630393 0.472546249591} H23 53 1
1 {} {0.612616900176 0.624804693624 0.305447667839} H24 54 1
1 {} {0.556074110396 0.579107599648 0.579269772466} H25 55 1
1 {} {0.545786102297 0.535606281857 0.477197834398} H26 56 1
1 {} {0.536911798889 0.627229618029 0.48233370479} H27 57 1
1 {} {0.592630952083 0.826812211414 0.453899060953} H28 58 1
1 {} {0.595575357612 0.782014262554 0.556272681054} H29 59 1
1 {} {0.561157623293 0.752596295193 0.468558181209} H30 60 1
1 {} {0.644809705186 0.752430214213 0.289663421324} H31 61 1
1 {} {0.688917971721 0.803286633847 0.499649028408} H32 62 1
1 {} {0.645641423911 0.417762666998 0.335245441819} H33 63 1
1 {} {0.673843976443 0.402358629638 0.48746924296} H34 64 1
1 {} {0.527658793763 0.28961021239 0.39513112636} H35 65 1
1 {} {0.561192426195 0.364471955258 0.282827966874} H36 66 1
1 {} {0.526899680287 0.416559238452 0.566064518732} H37 67 1
1 {} {0.54697095331 0.297341559886 0.569067993226} H38 68 1
1 {} {0.60559299973 0.434455436822 0.659302471255} H39 69 1
1 {} {0.626614702154 0.356944068303 0.657639586518} H40 70 1
1 {} {0.628630820196 0.269705113671 0.279669612949} H41 71 1
1 {} {0.613463475278 0.220325925683 0.364465406614} 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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@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