iterations/neb0_image08_iter59.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_image08
@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 {} {0.225880264325 0.524703708331 0.345035055815} C1 1 1
14 {} {0.278804058871 0.48719417902 0.303574147526} Si1 2 1
14 {} {0.180221927966 0.533584367391 0.265105701093} Si2 3 1
8 {} {0.293084530712 0.516967957303 0.204345540413} O1 4 1
8 {} {0.31220334576 0.514501345236 0.383004230158} O2 5 1
6 {} {0.279517692183 0.393704539062 0.298411327063} C2 6 1
6 {} {0.149496263472 0.453537150106 0.247010936204} C3 7 1
8 {} {0.205225639004 0.561376230921 0.172159872941} O3 8 1
8 {} {0.144816032189 0.593944132462 0.294730539898} O4 9 1
14 {} {0.364430092302 0.532038590237 0.377034280539} Si3 10 1
7 {} {0.39525314347 0.461478854196 0.404834239191} N1 11 1
14 {} {0.441515295544 0.464762544 0.335195146878} Si4 12 1
14 {} {0.384235675077 0.416188497615 0.500697643104} Si5 13 1
7 {} {0.35801828449 0.45608037937 0.589067833903} N2 14 1
7 {} {0.436857123127 0.550750423836 0.292854877212} N3 15 1
1 {} {0.215923115838 0.496195107628 0.40462224678} H1 16 1
1 {} {0.236205126692 0.574598068898 0.369022918521} H2 17 1
1 {} {0.268734582952 0.540763871456 0.174390125475} H3 18 1
1 {} {0.274151157727 0.370565730202 0.364113850205} H4 19 1
1 {} {0.311313928527 0.374792994883 0.271657804072} H5 20 1
1 {} {0.252861044224 0.376767764995 0.253098566938} H6 21 1
1 {} {0.12298506276 0.460013313054 0.197275095006} H7 22 1
1 {} {0.133987683177 0.43685428741 0.309660631005} H8 23 1
1 {} {0.171473807098 0.413018068802 0.224109117084} H9 24 1
1 {} {0.186426097238 0.582640809802 0.128319181614} H10 25 1
1 {} {0.116906888812 0.579379525301 0.320139550567} H11 26 1
1 {} {0.375388169343 0.554008724023 0.283691736846} H12 27 1
1 {} {0.37359767221 0.591465819437 0.439734599667} H13 28 1
1 {} {0.483310423038 0.458472109837 0.394201852408} H14 29 1
1 {} {0.447153771784 0.407222974866 0.259282721001} H15 30 1
1 {} {0.352534981808 0.36180180445 0.47739345837} H16 31 1
1 {} {0.424718737953 0.386624925842 0.542462295513} H17 32 1
1 {} {0.326407916147 0.474454390094 0.582385904908} H18 33 1
1 {} {0.373040469665 0.487007486509 0.633843464172} H19 34 1
1 {} {0.463803323925 0.575757697438 0.314488456439} H20 35 1
1 {} {0.405081020228 0.596780136324 0.316176809036} H21 36 1
6 {} {0.656581900412 0.643928538088 0.467709944635} C4 37 1
14 {} {0.612253480258 0.579330869827 0.43834689693} Si6 38 1
14 {} {0.63873975692 0.729834511772 0.42079480875} Si7 39 1
8 {} {0.582808796123 0.593527941946 0.347465112869} O5 40 1
8 {} {0.631476384009 0.503424387758 0.444521587418} O6 41 1
6 {} {0.569871797322 0.577977210192 0.532914626272} C5 42 1
6 {} {0.585294862789 0.775253296126 0.464764508346} C6 43 1
8 {} {0.629657397769 0.719528955925 0.311028935491} O7 44 1
8 {} {0.680816351032 0.787831837207 0.428286283004} O8 45 1
14 {} {0.627555629176 0.423887977258 0.415294565259} Si8 46 1
7 {} {0.579242367946 0.375725781059 0.434388073299} N4 47 1
14 {} {0.558386075628 0.32431827686 0.345012147583} Si9 48 1
14 {} {0.555310547841 0.367417159787 0.541595496122} Si10 49 1
7 {} {0.591254930336 0.385673695787 0.626805633224} N5 50 1
7 {} {0.592667699086 0.26085257506 0.306316327557} N6 51 1
1 {} {0.649580469953 0.650742459254 0.538998396359} H22 52 1
1 {} {0.695197586042 0.648795767595 0.471000732332} H23 53 1
1 {} {0.593680605279 0.622347790706 0.301140136903} H24 54 1
1 {} {0.582336784247 0.609435093252 0.595027000636} H25 55 1
1 {} {0.561718035794 0.527062126895 0.55435642652} H26 56 1
1 {} {0.538176210133 0.596861368539 0.502889486} H27 57 1
1 {} {0.582892279414 0.826416105836 0.435427350395} H28 58 1
1 {} {0.585518341575 0.783295871821 0.537809392316} H29 59 1
1 {} {0.552501638336 0.752295708059 0.449159682383} H30 60 1
1 {} {0.633104134198 0.755464537946 0.267168592275} H31 61 1
1 {} {0.680280012398 0.81373542774 0.484895391959} H32 62 1
1 {} {0.634977517466 0.415742052044 0.317807910129} H33 63 1
1 {} {0.665129444045 0.396369203367 0.469334929546} H34 64 1
1 {} {0.516773653721 0.290719693887 0.377974093498} H35 65 1
1 {} {0.549975617401 0.36621320483 0.266413401032} H36 66 1
1 {} {0.518557210109 0.418129048827 0.557509114319} H37 67 1
1 {} {0.536658490256 0.298555811022 0.551386842923} H38 68 1
1 {} {0.595336219357 0.434788870015 0.643949277326} H39 69 1
1 {} {0.619049474637 0.359054986646 0.642814973934} H40 70 1
1 {} {0.617027388236 0.27167256658 0.261083896924} H41 71 1
1 {} {0.601724456246 0.221093712221 0.345284248267} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end