iterations/neb0_image09_iter27.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 {} {0.224126544187 0.525235456155 0.34065185268} C1 1 1
14 {} {0.277992344167 0.488245683544 0.298818264041} Si1 2 1
14 {} {0.17750451068 0.533705635443 0.259761331393} Si2 3 1
8 {} {0.29062482304 0.521073095049 0.200912902519} O1 4 1
8 {} {0.317404874691 0.509087120474 0.370215170058} O2 5 1
6 {} {0.276151261172 0.395058495072 0.291971610802} C2 6 1
6 {} {0.145933362627 0.453979632524 0.241934073674} C3 7 1
8 {} {0.201974728765 0.559835740054 0.165577271846} O3 8 1
8 {} {0.142085574425 0.594706041445 0.286777799183} O4 9 1
14 {} {0.368761089876 0.53769440244 0.374269561867} Si3 10 1
7 {} {0.402196115506 0.472926926765 0.415605991119} N1 11 1
14 {} {0.455351611619 0.472307157768 0.367921050979} Si4 12 1
14 {} {0.383169164853 0.419040951932 0.500662538475} Si5 13 1
7 {} {0.354539919469 0.458106539266 0.58568525867} N2 14 1
7 {} {0.467948137476 0.55579838546 0.361181017459} N3 15 1
1 {} {0.212564965507 0.496611691275 0.399150705669} H1 16 1
1 {} {0.232040001456 0.576040668288 0.36481430947} H2 17 1
1 {} {0.265146241516 0.54143863413 0.170264180097} H3 18 1
1 {} {0.270972137145 0.371994538398 0.357777423591} H4 19 1
1 {} {0.307856319001 0.375958910905 0.265202148689} H5 20 1
1 {} {0.249377890661 0.377987434294 0.247252284012} H6 21 1
1 {} {0.119411572014 0.460203712405 0.191919075884} H7 22 1
1 {} {0.130393941469 0.43630261611 0.304165224215} H8 23 1
1 {} {0.168313226194 0.414119656751 0.218377693202} H9 24 1
1 {} {0.183402420854 0.58271415721 0.122240088051} H10 25 1
1 {} {0.113709006096 0.582275130774 0.312908857494} H11 26 1
1 {} {0.385176765253 0.557058325067 0.2843821517} H12 27 1
1 {} {0.368604354674 0.596355580227 0.436263706055} H13 28 1
1 {} {0.482139541611 0.424812210811 0.424530412966} H14 29 1
1 {} {0.459672442387 0.448602368948 0.271703922413} H15 30 1
1 {} {0.352027994642 0.370113995303 0.459771095525} H16 31 1
1 {} {0.423423319717 0.385951164811 0.538629222691} H17 32 1
1 {} {0.322929122342 0.474631864155 0.573955225992} H18 33 1
1 {} {0.370810302799 0.488720069306 0.629283676063} H19 34 1
1 {} {0.496943368766 0.565299682365 0.329517657027} H20 35 1
1 {} {0.466069072587 0.578025719434 0.42198548247} H21 36 1
6 {} {0.64053591715 0.642939255469 0.472081175369} C4 37 1
14 {} {0.601044075484 0.578914649966 0.42936675983} Si6 38 1
14 {} {0.634278333973 0.728434905814 0.426488520211} Si7 39 1
8 {} {0.59305385647 0.585679926925 0.319422482021} O5 40 1
8 {} {0.617693022503 0.501908218424 0.447813279949} O6 41 1
6 {} {0.54734000715 0.584752790769 0.488265496672} C5 42 1
6 {} {0.586148415485 0.777486201238 0.471762315168} C6 43 1
8 {} {0.629528578384 0.716313094077 0.316428919068} O7 44 1
8 {} {0.681583775393 0.769670174424 0.442294395284} O8 45 1
14 {} {0.627190277717 0.423060325942 0.420150427013} Si8 46 1
7 {} {0.581497012493 0.371996253612 0.438884252682} N4 47 1
14 {} {0.561976576046 0.322587207442 0.350006622114} Si9 48 1
14 {} {0.557063313152 0.368371448054 0.545452123162} Si10 49 1
7 {} {0.592514826734 0.38724096609 0.63182750029} N5 50 1
7 {} {0.596974483965 0.259947945677 0.312527026688} N6 51 1
1 {} {0.632492180337 0.641893514064 0.543931153867} H22 52 1
1 {} {0.674525838943 0.623894006406 0.460299675155} H23 53 1
1 {} {0.605589237574 0.626934116543 0.292881821345} H24 54 1
1 {} {0.546023391944 0.57852014335 0.562138650929} H25 55 1
1 {} {0.534062288612 0.53881497577 0.456751577951} H26 56 1
1 {} {0.528292603464 0.630008952926 0.46728535741} H27 57 1
1 {} {0.585419288726 0.827894744728 0.442362731378} H28 58 1
1 {} {0.588171366226 0.783217092098 0.544650295688} H29 59 1
1 {} {0.554000814966 0.753601840397 0.456617537879} H30 60 1
1 {} {0.637318226986 0.753790645641 0.278422959568} H31 61 1
1 {} {0.681669172717 0.804139109765 0.487521609237} H32 62 1
1 {} {0.638392178345 0.41902053467 0.323521482689} H33 63 1
1 {} {0.666247369803 0.403644884607 0.475400196107} H34 64 1
1 {} {0.520290569985 0.290686530876 0.382922492717} H35 65 1
1 {} {0.553805408504 0.365618016776 0.270762736516} H36 66 1
1 {} {0.520276447729 0.418006578458 0.553724813556} H37 67 1
1 {} {0.539647932562 0.299051123872 0.556841560802} H38 68 1
1 {} {0.59863191729 0.435947126422 0.647206403461} H39 69 1
1 {} {0.61955630766 0.358138018654 0.645722211786} H40 70 1
1 {} {0.621600785457 0.271083268435 0.268315699252} H41 71 1
1 {} {0.606493988325 0.222075009864 0.353715613194} 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
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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 {{}}
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Table string {{}}
Type string atom
UseColor int 0
@end
@data
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