iterations/neb0_image09_iter74.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_image09
@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 {} {0.224458990779 0.5244680162 0.342918267065} C1 1 1
14 {} {0.277602614776 0.486618573684 0.302242039628} Si1 2 1
14 {} {0.177953118154 0.533905392825 0.261785443388} Si2 3 1
8 {} {0.290836401604 0.51915612005 0.205104831165} O1 4 1
8 {} {0.319617878269 0.510197336997 0.369437180331} O2 5 1
6 {} {0.277176168841 0.394998878226 0.294810491463} C2 6 1
6 {} {0.146751392912 0.453842771106 0.243474256194} C3 7 1
8 {} {0.202640447151 0.560350045466 0.167595699848} O3 8 1
8 {} {0.141781919475 0.594688045478 0.288502237004} O4 9 1
14 {} {0.370848729518 0.540572445828 0.378607359006} Si3 10 1
7 {} {0.401130776249 0.472149131413 0.407977103379} N1 11 1
14 {} {0.454376701411 0.474110061311 0.349852079858} Si4 12 1
14 {} {0.382079137634 0.415918631673 0.502394405065} Si5 13 1
7 {} {0.355133457218 0.461541761983 0.586978264156} N2 14 1
7 {} {0.456362648328 0.542544734354 0.355958800376} N3 15 1
1 {} {0.212722668745 0.496394330395 0.401670246287} H1 16 1
1 {} {0.23273558373 0.57559027802 0.366032540391} H2 17 1
1 {} {0.267156775135 0.541296088798 0.172939950231} H3 18 1
1 {} {0.272278031864 0.371584767232 0.359794267359} H4 19 1
1 {} {0.308974210996 0.376617961679 0.268236775404} H5 20 1
1 {} {0.251182601236 0.377045199839 0.250268530972} H6 21 1
1 {} {0.120161880925 0.45915423918 0.193228228431} H7 22 1
1 {} {0.13162237473 0.436183088658 0.306297642658} H8 23 1
1 {} {0.169731577368 0.414239497379 0.220541010107} H9 24 1
1 {} {0.184771467982 0.583006667856 0.124014301096} H10 25 1
1 {} {0.114413610723 0.581936752186 0.316156082901} H11 26 1
1 {} {0.385206939114 0.573392211194 0.277124480618} H12 27 1
1 {} {0.370652461392 0.592044938781 0.436615547875} H13 28 1
1 {} {0.478281969667 0.434436376596 0.40549937502} H14 29 1
1 {} {0.453271101867 0.445492929421 0.276941550428} H15 30 1
1 {} {0.351029432408 0.364357654419 0.465478297482} H16 31 1
1 {} {0.42618856938 0.386567742074 0.53741714371} H17 32 1
1 {} {0.321363762942 0.472879453067 0.573972432192} H18 33 1
1 {} {0.375463560986 0.487228636892 0.630760568447} H19 34 1
1 {} {0.476598862818 0.558658335559 0.314070086752} H20 35 1
1 {} {0.434049364116 0.571783402161 0.378979927797} H21 36 1
6 {} {0.643260876123 0.659045410988 0.472478530146} C4 37 1
14 {} {0.606940370584 0.578655803277 0.443296339392} Si6 38 1
14 {} {0.632169963849 0.737792492005 0.421825011188} Si7 39 1
8 {} {0.594284172223 0.588445899883 0.334685829893} O5 40 1
8 {} {0.621438984362 0.499801871343 0.438055391844} O6 41 1
6 {} {0.555197781073 0.583496765063 0.510662239913} C5 42 1
6 {} {0.586682074746 0.77597151305 0.469995808896} C6 43 1
8 {} {0.631577982956 0.71450753943 0.314193633627} O7 44 1
8 {} {0.678828622364 0.770421924651 0.438676706125} O8 45 1
14 {} {0.627807227286 0.418627477207 0.418668280763} Si8 46 1
7 {} {0.579158770106 0.372646367788 0.435897807397} N4 47 1
14 {} {0.561665615046 0.32392128051 0.349742944982} Si9 48 1
14 {} {0.557013071859 0.369998990683 0.544476857051} Si10 49 1
7 {} {0.592738405052 0.386004221042 0.630929383385} N5 50 1
7 {} {0.595548402218 0.261584350129 0.311706814004} N6 51 1
1 {} {0.636688122309 0.645243263068 0.545523176907} H22 52 1
1 {} {0.677156879657 0.623988233459 0.450240426391} H23 53 1
1 {} {0.601815031643 0.624606597048 0.302940941658} H24 54 1
1 {} {0.552818720271 0.582463223705 0.565198752496} H25 55 1
1 {} {0.552610781371 0.544650200235 0.486273311604} H26 56 1
1 {} {0.539155367948 0.620574285124 0.494008874343} H27 57 1
1 {} {0.586727947074 0.824510506708 0.439246162721} H28 58 1
1 {} {0.588042936294 0.781949850288 0.542254828335} H29 59 1
1 {} {0.556458779825 0.749910950247 0.453273868219} H30 60 1
1 {} {0.635975176828 0.754009373961 0.279303224581} H31 61 1
1 {} {0.681384148481 0.808006264789 0.484025324856} H32 62 1
1 {} {0.637595914812 0.418581043173 0.320818961856} H33 63 1
1 {} {0.666647289532 0.398169818951 0.472460097459} H34 64 1
1 {} {0.520552546151 0.293050286088 0.382143943477} H35 65 1
1 {} {0.552448653625 0.366658393697 0.269444299977} H36 66 1
1 {} {0.520280195042 0.416988996925 0.55281802351} H37 67 1
1 {} {0.539484947233 0.300115663454 0.553616025384} H38 68 1
1 {} {0.59788841738 0.43538141875 0.647694510098} H39 69 1
1 {} {0.619134611542 0.358317327189 0.642963903765} H40 70 1
1 {} {0.619638255911 0.271733675129 0.266037122525} H41 71 1
1 {} {0.604253629282 0.222519269715 0.350553262811} 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
Key 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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