iterations/neb0_image09_iter16.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 {} {0.223856805145 0.525281244273 0.340238846777} C1 1 1
14 {} {0.277840590118 0.488340161543 0.298516177195} Si1 2 1
14 {} {0.177191666864 0.533740324838 0.259250843922} Si2 3 1
8 {} {0.290379445772 0.521316835333 0.200606161102} O1 4 1
8 {} {0.317707426568 0.508732502003 0.369468229593} O2 5 1
6 {} {0.275852922427 0.395112963744 0.291427878128} C2 6 1
6 {} {0.145632457619 0.454028882031 0.241504713962} C3 7 1
8 {} {0.201687698292 0.559732580425 0.165047418759} O3 8 1
8 {} {0.141820437145 0.594805456416 0.286220569893} O4 9 1
14 {} {0.369239909394 0.537575388482 0.37423128763} Si3 10 1
7 {} {0.403084134428 0.474077828773 0.417003523325} N1 11 1
14 {} {0.455495994747 0.470225604189 0.370992927307} Si4 12 1
14 {} {0.383414419809 0.420155108841 0.499407009301} Si5 13 1
7 {} {0.354503982796 0.458233736512 0.5843249797} N2 14 1
7 {} {0.469474327685 0.555478387723 0.365130860118} N3 15 1
1 {} {0.212273357157 0.496647375937 0.398717302634} H1 16 1
1 {} {0.231730906926 0.576099784381 0.364423534874} H2 17 1
1 {} {0.264874175368 0.541481112401 0.16987653758} H3 18 1
1 {} {0.270695598087 0.372101512404 0.357250819093} H4 19 1
1 {} {0.307566948629 0.376042604792 0.264690464817} H5 20 1
1 {} {0.24907457405 0.377995530123 0.246753186634} H6 21 1
1 {} {0.119116612506 0.460238359452 0.191453216983} H7 22 1
1 {} {0.130107694411 0.43629988971 0.303718145243} H8 23 1
1 {} {0.168046372038 0.414225299673 0.21791286945} H9 24 1
1 {} {0.183168782578 0.582703050546 0.121775964168} H10 25 1
1 {} {0.113444812621 0.582481002205 0.312317361851} H11 26 1
1 {} {0.385475751514 0.557392445698 0.284611470672} H12 27 1
1 {} {0.368179150467 0.59621607725 0.4355265362} H13 28 1
1 {} {0.482233738992 0.422137383634 0.426664265515} H14 29 1
1 {} {0.460532919455 0.453789331615 0.276207698942} H15 30 1
1 {} {0.352128257953 0.371100749221 0.458848972977} H16 31 1
1 {} {0.423134699871 0.386086230679 0.538145456063} H17 32 1
1 {} {0.322886103125 0.47460122453 0.573423220216} H18 33 1
1 {} {0.370472568237 0.488540162726 0.62837378231} H19 34 1
1 {} {0.499868461195 0.566433713852 0.335254173009} H20 35 1
1 {} {0.473893428325 0.576222578563 0.426526014092} H21 36 1
6 {} {0.637582921083 0.641196359198 0.472231531566} C4 37 1
14 {} {0.599946498558 0.577909825491 0.42605269555} Si6 38 1
14 {} {0.634092572427 0.72725449952 0.427495214693} Si7 39 1
8 {} {0.593773305229 0.585192337148 0.316373565489} O5 40 1
8 {} {0.616644761256 0.501807641105 0.448469886802} O6 41 1
6 {} {0.546962277498 0.586733609519 0.484495744195} C5 42 1
6 {} {0.586399205873 0.777623310078 0.472253513101} C6 43 1
8 {} {0.629707787036 0.716319382314 0.316987762771} O7 44 1
8 {} {0.681545357993 0.768698528666 0.443171396913} O8 45 1
14 {} {0.627162965488 0.423900986693 0.420876730594} Si8 46 1
7 {} {0.581853613728 0.371930460584 0.439173284206} N4 47 1
14 {} {0.562358031379 0.322509530198 0.350542690318} Si9 48 1
14 {} {0.557176636636 0.368485398351 0.545550097997} Si10 49 1
7 {} {0.592550748533 0.387308027942 0.632235728174} N5 50 1
7 {} {0.59727963725 0.259959618082 0.313117365156} N6 51 1
1 {} {0.632152372235 0.641939540212 0.544957261343} H22 52 1
1 {} {0.671191353908 0.622205682197 0.459977065121} H23 53 1
1 {} {0.606572647699 0.627046035672 0.29334036249} H24 54 1
1 {} {0.542050757647 0.574119842116 0.554735116427} H25 55 1
1 {} {0.532297319758 0.542457015963 0.453899099287} H26 56 1
1 {} {0.527486118419 0.63117321812 0.464888599598} H27 57 1
1 {} {0.585627596379 0.8280880624 0.442845586797} H28 58 1
1 {} {0.588426707698 0.783178401119 0.545207459622} H29 59 1
1 {} {0.554299942605 0.753543130813 0.457107584698} H30 60 1
1 {} {0.637669201075 0.753814141011 0.279108647942} H31 61 1
1 {} {0.681915612761 0.803667528628 0.487840599249} H32 62 1
1 {} {0.638667548698 0.419059695796 0.324098653144} H33 63 1
1 {} {0.66633859962 0.403780488825 0.475723077219} H34 64 1
1 {} {0.520519109075 0.29067830248 0.383355469176} H35 65 1
1 {} {0.554082842456 0.365571911702 0.27107136655} H36 66 1
1 {} {0.520255575622 0.417959822807 0.552906782297} H37 67 1
1 {} {0.539911786957 0.299113642427 0.557307295852} H38 68 1
1 {} {0.598910212398 0.435928154075 0.647512693488} H39 69 1
1 {} {0.61950767154 0.358206853554 0.645803227475} H40 70 1
1 {} {0.621883308063 0.271077507659 0.268904742087} H41 71 1
1 {} {0.606788111847 0.222192057597 0.354347798849} 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
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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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