iterations/neb0_image09_iter48.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 {} {0.226680170556 0.524769550576 0.34564526269} C1 1 1
14 {} {0.279079414951 0.487029229341 0.302914324043} Si1 2 1
14 {} {0.180714355722 0.533385257551 0.265343869762} Si2 3 1
8 {} {0.293735232443 0.518310852194 0.205216816501} O1 4 1
8 {} {0.314613996329 0.51396194109 0.38109543383} O2 5 1
6 {} {0.279812734855 0.393972788188 0.298413271394} C2 6 1
6 {} {0.149694193083 0.453345657941 0.247520479835} C3 7 1
8 {} {0.205640424176 0.560656618155 0.172461309686} O3 8 1
8 {} {0.145530251951 0.593497153753 0.293627524312} O4 9 1
14 {} {0.366918365616 0.532378248489 0.380148994305} Si3 10 1
7 {} {0.398085317464 0.463249004671 0.405807905164} N1 11 1
14 {} {0.440113780104 0.455997099862 0.330651333169} Si4 12 1
14 {} {0.384128176229 0.417111532054 0.505035651864} Si5 13 1
7 {} {0.357239370811 0.454933056422 0.594220250601} N2 14 1
7 {} {0.43496443323 0.562379624658 0.296343878622} N3 15 1
1 {} {0.216225894217 0.496019888587 0.404741154394} H1 16 1
1 {} {0.236067323366 0.575102186784 0.36978879398} H2 17 1
1 {} {0.268656813268 0.540964079111 0.175032681915} H3 18 1
1 {} {0.274526435662 0.370962158865 0.364104054654} H4 19 1
1 {} {0.311564204525 0.375055818196 0.271712069797} H5 20 1
1 {} {0.253152345777 0.377356038415 0.253479499912} H6 21 1
1 {} {0.123154184232 0.459725875335 0.197737629651} H7 22 1
1 {} {0.134065326642 0.436177658421 0.309970805546} H8 23 1
1 {} {0.171794062303 0.412988229542 0.224316679394} H9 24 1
1 {} {0.186510758988 0.582672069769 0.128221056451} H10 25 1
1 {} {0.117044934722 0.580063145514 0.320200016444} H11 26 1
1 {} {0.381112157882 0.554353296753 0.282089930657} H12 27 1
1 {} {0.37349234358 0.594965018462 0.441779486916} H13 28 1
1 {} {0.483181664908 0.451999146278 0.404226502395} H14 29 1
1 {} {0.451842091967 0.409593128031 0.254292498441} H15 30 1
1 {} {0.35203344001 0.360770467963 0.47288856048} H16 31 1
1 {} {0.426187582361 0.384863586854 0.544226716789} H17 32 1
1 {} {0.325880021047 0.474944972032 0.582503753563} H18 33 1
1 {} {0.373557713204 0.488673107824 0.63637969778} H19 34 1
1 {} {0.469547096338 0.566711201181 0.297351063677} H20 35 1
1 {} {0.389364376518 0.602281482226 0.345669883193} H21 36 1
6 {} {0.658487573948 0.646264642727 0.467595389959} C4 37 1
14 {} {0.613285709478 0.582919096206 0.444285848433} Si6 38 1
14 {} {0.636687938449 0.731733325438 0.418915520325} Si7 39 1
8 {} {0.583977872033 0.590712611957 0.348600074375} O5 40 1
8 {} {0.626712137697 0.505873255891 0.442120020823} O6 41 1
6 {} {0.568874957408 0.580874415042 0.532046771796} C5 42 1
6 {} {0.583611818055 0.776245025688 0.465370166014} C6 43 1
8 {} {0.627322857916 0.718333820143 0.310251649679} O7 44 1
8 {} {0.681036569219 0.783395467247 0.429495333008} O8 45 1
14 {} {0.626010235818 0.42295011645 0.415047762944} Si8 46 1
7 {} {0.578285082282 0.373415028845 0.43379475227} N4 47 1
14 {} {0.558788133611 0.322951237224 0.345233855474} Si9 48 1
14 {} {0.554973620125 0.367845585734 0.542566729035} Si10 49 1
7 {} {0.591043483584 0.386748173054 0.626080655388} N5 50 1
7 {} {0.593087129042 0.260454043164 0.305607405356} N6 51 1
1 {} {0.641213589707 0.646213639573 0.535007628934} H22 52 1
1 {} {0.697588469706 0.643813392607 0.465996788433} H23 53 1
1 {} {0.595226067149 0.624912646092 0.293195343473} H24 54 1
1 {} {0.579306046458 0.611340462695 0.6144565386} H25 55 1
1 {} {0.570612935752 0.515070998613 0.524996640216} H26 56 1
1 {} {0.537822962528 0.605752679673 0.493500447596} H27 57 1
1 {} {0.582264422361 0.827277619043 0.435702333609} H28 58 1
1 {} {0.585022209771 0.783495859043 0.538313078384} H29 59 1
1 {} {0.550768649209 0.753466957247 0.449890956619} H30 60 1
1 {} {0.633133177293 0.755099152349 0.267750760462} H31 61 1
1 {} {0.679195252891 0.811334077303 0.484455315636} H32 62 1
1 {} {0.634987439331 0.417249453515 0.315625541303} H33 63 1
1 {} {0.664841562686 0.39998571414 0.470225225527} H34 64 1
1 {} {0.51665258109 0.290542459907 0.377450765917} H35 65 1
1 {} {0.550075493745 0.366661564958 0.265477625597} H36 66 1
1 {} {0.519497273321 0.418479764754 0.560119581731} H37 67 1
1 {} {0.536398552905 0.298451497732 0.551373326701} H38 68 1
1 {} {0.59534119714 0.435229799317 0.643064692479} H39 69 1
1 {} {0.619577893581 0.357954914268 0.64368423275} H40 70 1
1 {} {0.617585623208 0.271323001476 0.261738436637} H41 71 1
1 {} {0.602470384879 0.221711477696 0.345611993048} 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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Atom1 reference AsymmetricAtom
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
@end
@data
@end