iterations/neb0_image05_iter11.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 {} {0.212878736567 0.527292264623 0.322448788778} C1 1 1
14 {} {0.266815832552 0.490308420406 0.28068611416} Si1 2 1
14 {} {0.166198240974 0.535753054341 0.241462324176} Si2 3 1
8 {} {0.279414246197 0.523377555056 0.182864516376} O1 4 1
8 {} {0.306780860988 0.51058740524 0.351594698912} O2 5 1
6 {} {0.264850487117 0.397123984235 0.273611860258} C2 6 1
6 {} {0.134653772974 0.456045502894 0.223729379693} C3 7 1
8 {} {0.190669346035 0.561619276485 0.147207331281} O3 8 1
8 {} {0.130853080984 0.596849612993 0.268395816563} O4 9 1
14 {} {0.358287741521 0.539479456261 0.356732152992} Si3 10 1
7 {} {0.392953635059 0.476566998019 0.398395802497} N1 11 1
14 {} {0.447120338869 0.474782061327 0.357010062091} Si4 12 1
14 {} {0.372616344499 0.422426544857 0.481217604289} Si5 13 1
7 {} {0.343499649964 0.460187166921 0.566556735966} N2 14 1
7 {} {0.468555018657 0.5548741375 0.362263683343} N3 15 1
1 {} {0.201280371708 0.498664037184 0.380922103419} H1 16 1
1 {} {0.220736133682 0.578115255919 0.346624406263} H2 17 1
1 {} {0.253900334853 0.543501126475 0.152090692792} H3 18 1
1 {} {0.259700280862 0.374126542285 0.339439836268} H4 19 1
1 {} {0.296568190856 0.378075904873 0.246872533833} H5 20 1
1 {} {0.238074162584 0.38000865364 0.228929600525} H6 21 1
1 {} {0.108138633469 0.462252856177 0.173670771818} H7 22 1
1 {} {0.11911617557 0.438306630877 0.285919048627} H8 23 1
1 {} {0.157060498089 0.416247775325 0.200103069039} H9 24 1
1 {} {0.172181900858 0.584710457582 0.103961997127} H10 25 1
1 {} {0.102462488117 0.58453368351 0.294482153848} H11 26 1
1 {} {0.374654283316 0.559469737667 0.266878852065} H12 27 1
1 {} {0.357145535544 0.598318588521 0.417736777186} H13 28 1
1 {} {0.471480968913 0.422811117999 0.409978616957} H14 29 1
1 {} {0.449582182989 0.457570631442 0.260570600592} H15 30 1
1 {} {0.341170783053 0.373232936379 0.440854827589} H16 31 1
1 {} {0.412114459411 0.388132764484 0.520386619395} H17 32 1
1 {} {0.311904879624 0.476677223697 0.55559179155} H18 33 1
1 {} {0.359512210399 0.490587074455 0.610522072124} H19 34 1
1 {} {0.492160274858 0.56958071704 0.317803741037} H20 35 1
1 {} {0.474402908067 0.576938369236 0.422110722571} H21 36 1
6 {} {0.647368766817 0.638577648292 0.490170210558} C4 37 1
14 {} {0.608011100775 0.574815336804 0.442533293257} Si6 38 1
14 {} {0.644962589641 0.725204547124 0.445354461136} Si7 39 1
8 {} {0.605384913152 0.583038932347 0.33279098451} O5 40 1
8 {} {0.627532861667 0.499941542915 0.466589296683} O6 41 1
6 {} {0.551320938799 0.581147755952 0.492374377316} C5 42 1
6 {} {0.597380318816 0.775651748528 0.49009301564} C6 43 1
8 {} {0.640618693704 0.714428038534 0.334871364167} O7 44 1
8 {} {0.692582359268 0.766558728513 0.461015323266} O8 45 1
14 {} {0.638097797759 0.422096156379 0.438653561573} Si8 46 1
7 {} {0.59283801165 0.369948723374 0.457031502137} N4 47 1
14 {} {0.573318021861 0.320538816779 0.368299010228} Si9 48 1
14 {} {0.567977879492 0.366574271989 0.562836657301} Si10 49 1
7 {} {0.603377784999 0.385343978656 0.650166058546} N5 50 1
7 {} {0.608231629297 0.257977277512 0.330929229585} N6 51 1
1 {} {0.643186810262 0.640070341583 0.563230830625} H22 52 1
1 {} {0.68141071339 0.619801615054 0.477750479186} H23 53 1
1 {} {0.617830874861 0.625307426092 0.310862389307} H24 54 1
1 {} {0.55107825825 0.571022341115 0.5643751055} H25 55 1
1 {} {0.529841042041 0.543650199082 0.460591264504} H26 56 1
1 {} {0.536490384351 0.630676953158 0.48074267393} H27 57 1
1 {} {0.596612518031 0.82607763409 0.460673976613} H28 58 1
1 {} {0.599425851657 0.781168805242 0.563033737346} H29 59 1
1 {} {0.565309748036 0.751503636988 0.47488978498} H30 60 1
1 {} {0.648677984442 0.751809983974 0.296925207329} H31 61 1
1 {} {0.692922336076 0.801585966106 0.505628336228} H32 62 1
1 {} {0.649675998418 0.417050308193 0.341940922018} H33 63 1
1 {} {0.677319477643 0.401747738228 0.493511532428} H34 64 1
1 {} {0.531481379041 0.288709861031 0.401174024877} H35 65 1
1 {} {0.565076424645 0.363543643049 0.288760725389} H36 66 1
1 {} {0.530938839384 0.415982091454 0.56966902066} H37 67 1
1 {} {0.550941208145 0.297132689931 0.575075271661} H38 68 1
1 {} {0.609915059161 0.433979460518 0.665250429324} H39 69 1
1 {} {0.630396333052 0.356218075354 0.663435028762} H40 70 1
1 {} {0.632858819146 0.26905758734 0.286767230229} H41 71 1
1 {} {0.617789136907 0.220227560253 0.372184124958} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end