iterations/neb0_image07_iter38.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 {} {0.219802427898 0.526191795747 0.333528416305} C1 1 1
14 {} {0.273453535521 0.488973889502 0.291706747109} Si1 2 1
14 {} {0.17321404644 0.534634278084 0.252757561482} Si2 3 1
8 {} {0.286129523861 0.520633049591 0.193126458412} O1 4 1
8 {} {0.312712218632 0.510889375686 0.363183508049} O2 5 1
6 {} {0.271932528006 0.395727180363 0.285426892338} C2 6 1
6 {} {0.141769034028 0.454874028704 0.235098054952} C3 7 1
8 {} {0.197643174388 0.561327865056 0.158963935147} O3 8 1
8 {} {0.137793752371 0.595057552315 0.280873760857} O4 9 1
14 {} {0.364454297447 0.538437215633 0.367082294461} Si3 10 1
7 {} {0.396792012329 0.472531342234 0.407971480139} N1 11 1
14 {} {0.447284017865 0.469522893121 0.352769230911} Si4 12 1
14 {} {0.378745726628 0.419961337547 0.493884210773} Si5 13 1
7 {} {0.350005449971 0.458407369934 0.579415417124} N2 14 1
7 {} {0.452511811381 0.560315490308 0.335016333657} N3 15 1
1 {} {0.208361502007 0.497500706378 0.392031538285} H1 16 1
1 {} {0.228050649361 0.576891190639 0.357612812803} H2 17 1
1 {} {0.261002038859 0.542242761908 0.162841218361} H3 18 1
1 {} {0.266695788936 0.372427011267 0.350973626679} H4 19 1
1 {} {0.30361945758 0.376522450896 0.258711539183} H5 20 1
1 {} {0.24516000536 0.378841313704 0.240581869878} H6 21 1
1 {} {0.115232493157 0.46117659388 0.185056489229} H7 22 1
1 {} {0.126162154188 0.437369848774 0.297412387429} H8 23 1
1 {} {0.164048216927 0.414817494834 0.211693587307} H9 24 1
1 {} {0.178899030145 0.583748433988 0.115341117373} H10 25 1
1 {} {0.109360818577 0.582407064253 0.306589059399} H11 26 1
1 {} {0.380713146609 0.557862770975 0.277706970161} H12 27 1
1 {} {0.364590276874 0.596877658954 0.42937258378} H13 28 1
1 {} {0.478322231889 0.429743226682 0.414859172247} H14 29 1
1 {} {0.453939500286 0.443847904177 0.261373868801} H15 30 1
1 {} {0.34750779378 0.370185280612 0.453423630153} H16 31 1
1 {} {0.419232389647 0.386759491797 0.531486494963} H17 32 1
1 {} {0.318702148006 0.475563855296 0.567240975732} H18 33 1
1 {} {0.366107018291 0.489564883174 0.622223943882} H19 34 1
1 {} {0.490801974791 0.563278707614 0.32022631039} H20 35 1
1 {} {0.448200647265 0.581689484266 0.397904506898} H21 36 1
6 {} {0.646935292867 0.642216811264 0.478819594745} C4 37 1
14 {} {0.608404190368 0.579014604254 0.438973372635} Si6 38 1
14 {} {0.639017139706 0.727696525833 0.433161260405} Si7 39 1
8 {} {0.59503193404 0.58625904279 0.330565919077} O5 40 1
8 {} {0.623683749552 0.501116155096 0.454946666039} O6 41 1
6 {} {0.55814460103 0.586132796139 0.50748041112} C5 42 1
6 {} {0.590490119284 0.776681237744 0.478704310402} C6 43 1
8 {} {0.633697979974 0.715684909524 0.323057730534} O7 44 1
8 {} {0.685999999018 0.770335269655 0.448287239528} O8 45 1
14 {} {0.631687074599 0.422664238572 0.428132257417} Si8 46 1
7 {} {0.58574850171 0.37090569437 0.444753127671} N4 47 1
14 {} {0.566473562036 0.321794364504 0.357291132452} Si9 48 1
14 {} {0.561371937579 0.367685710297 0.553032877669} Si10 49 1
7 {} {0.597040600616 0.386405718016 0.637451157636} N5 50 1
7 {} {0.60082436611 0.258447017744 0.318254490922} N6 51 1
1 {} {0.638044673932 0.641536825803 0.550529699148} H22 52 1
1 {} {0.681327398644 0.62544454631 0.468161653238} H23 53 1
1 {} {0.608880026945 0.625108531844 0.300822670746} H24 54 1
1 {} {0.55606155379 0.58214563153 0.580958956067} H25 55 1
1 {} {0.549694192284 0.533420118209 0.479957425661} H26 56 1
1 {} {0.535235870239 0.625827644289 0.479707605955} H27 57 1
1 {} {0.589682273953 0.827156824683 0.44908572293} H28 58 1
1 {} {0.592429165023 0.782599295265 0.551655754628} H29 59 1
1 {} {0.558232563329 0.753018856039 0.463559145367} H30 60 1
1 {} {0.641475254478 0.752863273093 0.284639623504} H31 61 1
1 {} {0.686000189158 0.804051704607 0.494423582719} H32 62 1
1 {} {0.642597276247 0.418233839609 0.330276388006} H33 63 1
1 {} {0.670820281188 0.402704706892 0.482586388873} H34 64 1
1 {} {0.524621320403 0.289961912665 0.390063399323} H35 65 1
1 {} {0.558100283202 0.364969819855 0.277707686226} H36 66 1
1 {} {0.524342626894 0.417137209298 0.561849797379} H37 67 1
1 {} {0.54396146468 0.297882277503 0.563968697024} H38 68 1
1 {} {0.602671379377 0.434905928366 0.654348475339} H39 69 1
1 {} {0.623922717435 0.357386116647 0.652777350167} H40 70 1
1 {} {0.625611726382 0.270171802537 0.274847263035} H41 71 1
1 {} {0.610461711966 0.220933163033 0.359501219017} 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}}}
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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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Type string atom
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@data
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