iterations/neb0_image07_iter75.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 {} {0.216514213286 0.526185001202 0.329638088447} C1 1 1
14 {} {0.269830463092 0.488534307849 0.287189078738} Si1 2 1
14 {} {0.170310087919 0.535208940674 0.248680448162} Si2 3 1
8 {} {0.283844591389 0.524026069819 0.191581810236} O1 4 1
8 {} {0.309411214033 0.50658923465 0.360629764078} O2 5 1
6 {} {0.26884464559 0.396146795014 0.279774732668} C2 6 1
6 {} {0.138540097119 0.455331216733 0.230247135037} C3 7 1
8 {} {0.194589153163 0.560333401618 0.152954644452} O3 8 1
8 {} {0.134450629415 0.596659511806 0.273899717422} O4 9 1
14 {} {0.362412599689 0.539426042885 0.36631495021} Si3 10 1
7 {} {0.397520391886 0.47493358387 0.411868085662} N1 11 1
14 {} {0.4554482935 0.475472860752 0.373802517026} Si4 12 1
14 {} {0.376536232856 0.421266605826 0.491270260696} Si5 13 1
7 {} {0.347334414543 0.462284873332 0.573377947362} N2 14 1
7 {} {0.492976686631 0.551891396281 0.377923964778} N3 15 1
1 {} {0.204965929402 0.497589846474 0.388207333718} H1 16 1
1 {} {0.224404468269 0.577264236078 0.353414613568} H2 17 1
1 {} {0.25801672442 0.542751977133 0.159680139464} H3 18 1
1 {} {0.263974064293 0.373895913629 0.346052335443} H4 19 1
1 {} {0.300767468675 0.377884853921 0.253421065893} H5 20 1
1 {} {0.242432640508 0.379121027676 0.235772692483} H6 21 1
1 {} {0.111836970666 0.460979072082 0.179885431382} H7 22 1
1 {} {0.123112215745 0.436996508628 0.292838468029} H8 23 1
1 {} {0.1614952393 0.415643613937 0.206585223537} H9 24 1
1 {} {0.176901853046 0.583541388156 0.110842266865} H10 25 1
1 {} {0.106686030819 0.584884383624 0.300556537661} H11 26 1
1 {} {0.375250733337 0.558082727221 0.273113336278} H12 27 1
1 {} {0.360707694372 0.597082005311 0.424474598243} H13 28 1
1 {} {0.477943710553 0.412585445286 0.425878405021} H14 29 1
1 {} {0.455747699051 0.473017646879 0.277400693619} H15 30 1
1 {} {0.345555923334 0.373136092972 0.444488125376} H16 31 1
1 {} {0.417367015802 0.388100544248 0.524677874917} H17 32 1
1 {} {0.31481578173 0.47492250661 0.560092599786} H18 33 1
1 {} {0.365961234326 0.48923193583 0.616903636789} H19 34 1
1 {} {0.50758142616 0.571218775496 0.325665808539} H20 35 1
1 {} {0.494391474931 0.5744293052 0.45478427016} H21 36 1
6 {} {0.636317214049 0.646462650989 0.484160190695} C4 37 1
14 {} {0.602095292727 0.575244647386 0.433449457345} Si6 38 1
14 {} {0.637601697957 0.72947997824 0.436490750598} Si7 39 1
8 {} {0.603774496624 0.58127466102 0.317420758635} O5 40 1
8 {} {0.620076070867 0.49793365059 0.455843100426} O6 41 1
6 {} {0.540042940222 0.582347301769 0.472622787948} C5 42 1
6 {} {0.593388671117 0.776333341433 0.484031414087} C6 43 1
8 {} {0.637392468801 0.712775211148 0.328824886247} O7 44 1
8 {} {0.686186527683 0.761342543139 0.45612845286} O8 45 1
14 {} {0.633679752302 0.419254439816 0.432480708548} Si8 46 1
7 {} {0.587525823153 0.369863202399 0.448075534865} N4 47 1
14 {} {0.570876273565 0.322395040219 0.364400617036} Si9 48 1
14 {} {0.563557051543 0.369692536726 0.557843239789} Si10 49 1
7 {} {0.598675708804 0.38646694213 0.643098384675} N5 50 1
7 {} {0.604188792844 0.259363134158 0.325178284657} N6 51 1
1 {} {0.635220131187 0.640245814261 0.557963702877} H22 52 1
1 {} {0.667333943869 0.610960939621 0.46156167328} H23 53 1
1 {} {0.616625707735 0.62892093041 0.302563225449} H24 54 1
1 {} {0.536435986145 0.563127925978 0.547134949867} H25 55 1
1 {} {0.520322545838 0.549498571954 0.433816464795} H26 56 1
1 {} {0.528434726919 0.641842771433 0.467857926875} H27 57 1
1 {} {0.593492827821 0.825549597417 0.453527574335} H28 58 1
1 {} {0.595511154369 0.781213693965 0.5567879079} H29 59 1
1 {} {0.562539511025 0.750541381176 0.467819029553} H30 60 1
1 {} {0.644643266957 0.75263091366 0.294158283715} H31 61 1
1 {} {0.68862374935 0.80107238677 0.498123581104} H32 62 1
1 {} {0.645922480778 0.418671667876 0.334446275008} H33 63 1
1 {} {0.672625192341 0.402366386528 0.485366316188} H34 64 1
1 {} {0.527858658312 0.290987840379 0.394970609705} H35 65 1
1 {} {0.560675580698 0.364814855275 0.281953554929} H36 66 1
1 {} {0.526627889131 0.416492460743 0.559826184984} H37 67 1
1 {} {0.547079811348 0.298374953597 0.567511566708} H38 68 1
1 {} {0.605525026583 0.434730592992 0.658084819481} H39 69 1
1 {} {0.625579544301 0.356509853646 0.655280904204} H40 70 1
1 {} {0.628928742144 0.270116091183 0.28067425273} H41 71 1
1 {} {0.613812590713 0.221754449267 0.36644222976} H42 72 1
@end
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Constraints string {a b c A B G}
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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
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ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
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@data
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@Columns Bond
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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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