iterations/neb0_image05_iter17.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 {} {0.212928285634 0.527293385482 0.322498775771} C1 1 1
14 {} {0.266844936732 0.4902949437 0.280751388984} Si1 2 1
14 {} {0.166244073439 0.535715250115 0.241510768017} Si2 3 1
8 {} {0.279438259346 0.523282612511 0.182899397986} O1 4 1
8 {} {0.306830152259 0.510603881109 0.351656655989} O2 5 1
6 {} {0.264885117188 0.397116371662 0.27368501605} C2 6 1
6 {} {0.134694127973 0.456025290952 0.22379480456} C3 7 1
8 {} {0.190700815022 0.561644365053 0.147248499012} O3 8 1
8 {} {0.130892564053 0.596791129981 0.268514141309} O4 9 1
14 {} {0.358292837359 0.539495683473 0.356795509432} Si3 10 1
7 {} {0.392904106869 0.476521972749 0.398516346791} N1 11 1
14 {} {0.447028594462 0.474654054742 0.35681460216} Si4 12 1
14 {} {0.372640973108 0.422370955592 0.481325646848} Si5 13 1
7 {} {0.343530170877 0.460170902749 0.566661411219} N2 14 1
7 {} {0.467992454216 0.554964689295 0.361423381454} N3 15 1
1 {} {0.201322922457 0.498657467747 0.380955822229} H1 16 1
1 {} {0.220793563249 0.578121512993 0.3466541765} H2 17 1
1 {} {0.253954838659 0.54349565555 0.152120079193} H3 18 1
1 {} {0.25973558766 0.374087986459 0.339488693856} H4 19 1
1 {} {0.296601603416 0.378041280098 0.246963309337} H5 20 1
1 {} {0.238109254481 0.380009993025 0.229004283371} H6 21 1
1 {} {0.108182657249 0.462264582504 0.173734906298} H7 22 1
1 {} {0.119152604121 0.438310009007 0.285990524105} H8 23 1
1 {} {0.157095070431 0.416222979516 0.200169089313} H9 24 1
1 {} {0.17220294768 0.584713851176 0.104034253406} H10 25 1
1 {} {0.102504607808 0.584488247638 0.294575361338} H11 26 1
1 {} {0.374686996072 0.559466825319 0.266990500473} H12 27 1
1 {} {0.357188665736 0.598306417671 0.417809278096} H13 28 1
1 {} {0.471513444674 0.422953206171 0.409925597253} H14 29 1
1 {} {0.449597293006 0.457355984551 0.260377206604} H15 30 1
1 {} {0.341224234111 0.373239479445 0.440920281132} H16 31 1
1 {} {0.412159481053 0.388126795453 0.52041452211} H17 32 1
1 {} {0.311926292127 0.476676887961 0.555642014996} H18 33 1
1 {} {0.35953659397 0.490598114264 0.610585653124} H19 34 1
1 {} {0.49215030353 0.569456554005 0.317676865861} H20 35 1
1 {} {0.473806205018 0.57700829427 0.421409596601} H21 36 1
6 {} {0.647431928911 0.638660642137 0.490078738094} C4 37 1
14 {} {0.608162411126 0.574884633313 0.442609693562} Si6 38 1
14 {} {0.644931022223 0.725234552658 0.445258088188} Si7 39 1
8 {} {0.605227367265 0.583103297673 0.332905225946} O5 40 1
8 {} {0.627517154 0.499992498785 0.46651364029} O6 41 1
6 {} {0.55163343658 0.581268108196 0.493041697389} C5 42 1
6 {} {0.597349068178 0.775673804672 0.490031292532} C6 43 1
8 {} {0.640581640577 0.714430342437 0.334796526499} O7 44 1
8 {} {0.692549736756 0.766581138382 0.460911931419} O8 45 1
14 {} {0.638102767319 0.42210609144 0.438666475122} Si8 46 1
7 {} {0.592795517542 0.36988366481 0.456724224723} N4 47 1
14 {} {0.573266884894 0.320648089136 0.368311663132} Si9 48 1
14 {} {0.568013977566 0.366599735497 0.563091279871} Si10 49 1
7 {} {0.603294781863 0.385337094223 0.649888943941} N5 50 1
7 {} {0.608180331882 0.257910481423 0.330798985056} N6 51 1
1 {} {0.64316336155 0.640070702779 0.563125348255} H22 52 1
1 {} {0.681447349114 0.619881629228 0.477672724819} H23 53 1
1 {} {0.61776350966 0.625271552037 0.31082351204} H24 54 1
1 {} {0.551225346315 0.571198802911 0.564995706632} H25 55 1
1 {} {0.530512655096 0.543399454409 0.461159378551} H26 56 1
1 {} {0.536571217057 0.630660867589 0.480874126618} H27 57 1
1 {} {0.596572243986 0.826089851051 0.460596527003} H28 58 1
1 {} {0.59938609174 0.781191032738 0.562979404274} H29 59 1
1 {} {0.565274762537 0.751535832567 0.474834228339} H30 60 1
1 {} {0.648642693269 0.751807865016 0.296835260354} H31 61 1
1 {} {0.692888497251 0.801612245761 0.505563220969} H32 62 1
1 {} {0.649629371664 0.417075003641 0.341870148737} H33 63 1
1 {} {0.677279198704 0.40179189096 0.493446101047} H34 64 1
1 {} {0.531458740001 0.288743965734 0.401116588212} H35 65 1
1 {} {0.565044235343 0.363530913549 0.288770936274} H36 66 1
1 {} {0.530853044642 0.416013124286 0.569696096576} H37 67 1
1 {} {0.550903106733 0.297097925309 0.57501047803} H38 68 1
1 {} {0.609860489861 0.43392782767 0.665166417054} H39 69 1
1 {} {0.630338854941 0.356260668801 0.663378560016} H40 70 1
1 {} {0.632809927318 0.269078923066 0.286648316962} H41 71 1
1 {} {0.617722494196 0.220201079181 0.372078304743} 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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@Columns Subset
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