iterations/neb0_image05_iter8.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_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 {} {0.212880231384 0.527300863273 0.322474391846} C1 1 1
14 {} {0.26681254472 0.490308352255 0.280712705797} Si1 2 1
14 {} {0.16621297268 0.535755628732 0.241452864137} Si2 3 1
8 {} {0.279412522699 0.523354200521 0.182882464922} O1 4 1
8 {} {0.306804480406 0.510593561711 0.35160217449} O2 5 1
6 {} {0.264852192156 0.397136866859 0.273616407939} C2 6 1
6 {} {0.134660210697 0.456044212953 0.223748969665} C3 7 1
8 {} {0.190668376157 0.561625720497 0.147228646912} O3 8 1
8 {} {0.130864778309 0.596816507382 0.268422277396} O4 9 1
14 {} {0.358299701242 0.539485950493 0.356765533431} Si3 10 1
7 {} {0.393017939393 0.47658577171 0.398376912554} N1 11 1
14 {} {0.447010510801 0.474812313017 0.356876297472} Si4 12 1
14 {} {0.372607405295 0.422457365711 0.481294407284} Si5 13 1
7 {} {0.343514430249 0.46017799314 0.566558124834} N2 14 1
7 {} {0.468338610555 0.554713014712 0.362037740672} N3 15 1
1 {} {0.201294984816 0.498663134587 0.380915699295} H1 16 1
1 {} {0.220751978668 0.578109086459 0.346627373377} H2 17 1
1 {} {0.253917856846 0.543498521981 0.152100070921} H3 18 1
1 {} {0.259712071892 0.374119059204 0.339436435695} H4 19 1
1 {} {0.296578832971 0.378059249879 0.246898158363} H5 20 1
1 {} {0.238088120924 0.380008634407 0.22896022426} H6 21 1
1 {} {0.108148498975 0.462257436894 0.173683753973} H7 22 1
1 {} {0.119123669977 0.438305073442 0.28594235416} H8 23 1
1 {} {0.157071995374 0.416244360049 0.200118320332} H9 24 1
1 {} {0.172192449635 0.584705375579 0.103988237851} H10 25 1
1 {} {0.102477720795 0.584530872386 0.294497590532} H11 26 1
1 {} {0.374660129493 0.559466122353 0.266929727558} H12 27 1
1 {} {0.357156294047 0.598294468297 0.417723763846} H13 28 1
1 {} {0.471506036478 0.422815538033 0.410009516571} H14 29 1
1 {} {0.449605569191 0.4575914543 0.260679972044} H15 30 1
1 {} {0.341183039862 0.373231252674 0.440862342399} H16 31 1
1 {} {0.41213031955 0.388123298832 0.520393371401} H17 32 1
1 {} {0.311924744848 0.476673870009 0.555611700114} H18 33 1
1 {} {0.359509716557 0.490575215177 0.610511191063} H19 34 1
1 {} {0.49217740537 0.569617791677 0.317903445604} H20 35 1
1 {} {0.474317120939 0.576962843356 0.42184086105} H21 36 1
6 {} {0.647345429298 0.638542605877 0.490103846941} C4 37 1
14 {} {0.608008317262 0.574810999078 0.442678728623} Si6 38 1
14 {} {0.644976821001 0.725233505946 0.44538482864} Si7 39 1
8 {} {0.605341981424 0.583012274536 0.332712144782} O5 40 1
8 {} {0.627510737371 0.500003119818 0.466575379058} O6 41 1
6 {} {0.551453624132 0.581061641931 0.492691271524} C5 42 1
6 {} {0.597380080713 0.775667799345 0.490074473365} C6 43 1
8 {} {0.640603472542 0.714410470463 0.334826803387} O7 44 1
8 {} {0.692556434846 0.766558677303 0.461001023472} O8 45 1
14 {} {0.638048170188 0.422049801963 0.438601872111} Si8 46 1
7 {} {0.592852827127 0.37001522629 0.457173784111} N4 47 1
14 {} {0.57332794442 0.320446014256 0.368286787288} Si9 48 1
14 {} {0.56789892395 0.366563283057 0.56256376834} Si10 49 1
7 {} {0.60343118359 0.385369057747 0.650269197356} N5 50 1
7 {} {0.608192542595 0.258007619588 0.330917912348} N6 51 1
1 {} {0.643178369891 0.640070644338 0.563220206593} H22 52 1
1 {} {0.681387951722 0.619816528582 0.477736300967} H23 53 1
1 {} {0.617836118986 0.625349100411 0.310819126064} H24 54 1
1 {} {0.551075686648 0.571049951718 0.564299348931} H25 55 1
1 {} {0.530080976785 0.543688025668 0.46079774354} H26 56 1
1 {} {0.536485548112 0.630723429078 0.48072408249} H27 57 1
1 {} {0.59660045425 0.826074782955 0.460653359487} H28 58 1
1 {} {0.599415169894 0.781170044837 0.563028496967} H29 59 1
1 {} {0.565293944655 0.751509675238 0.474874595632} H30 60 1
1 {} {0.648671842175 0.751820140227 0.296897284955} H31 61 1
1 {} {0.692912663338 0.801577480494 0.505598277805} H32 62 1
1 {} {0.649671365494 0.417060470779 0.341923089792} H33 63 1
1 {} {0.677323257509 0.401750122358 0.493521310401} H34 64 1
1 {} {0.5314763543 0.288721846751 0.401140932303} H35 65 1
1 {} {0.565061178847 0.363558768386 0.288713847471} H36 66 1
1 {} {0.530944118062 0.415966957261 0.56967637882} H37 67 1
1 {} {0.550939370543 0.297123456391 0.575070784836} H38 68 1
1 {} {0.609902465412 0.43398010499 0.665229169455} H39 69 1
1 {} {0.630387093359 0.356222025211 0.663432918869} H40 70 1
1 {} {0.632847215248 0.269059726227 0.286745812358} H41 71 1
1 {} {0.617772753879 0.220236585077 0.372159230829} 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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Atom2 reference AsymmetricAtom
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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