iterations/neb0_image05_iter73.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 {} {0.213862963164 0.527046829258 0.323470161557} C1 1 1
14 {} {0.267287637527 0.489561481861 0.28172327721} Si1 2 1
14 {} {0.167085036095 0.535482958112 0.242819618446} Si2 3 1
8 {} {0.280235041598 0.521500297996 0.183437833004} O1 4 1
8 {} {0.306350275614 0.511341070405 0.353758030701} O2 5 1
6 {} {0.265714241609 0.396480023623 0.275584283719} C2 6 1
6 {} {0.135592453031 0.455723648426 0.225029817264} C3 7 1
8 {} {0.191320919038 0.56205471849 0.148491505429} O3 8 1
8 {} {0.131529569213 0.596002429625 0.271042315248} O4 9 1
14 {} {0.35802821751 0.539112519108 0.357816417834} Si3 10 1
7 {} {0.39207180344 0.474972207559 0.397780135929} N1 11 1
14 {} {0.445106921316 0.472689821503 0.351425026539} Si4 12 1
14 {} {0.372959029654 0.421578262596 0.483112140421} Si5 13 1
7 {} {0.344353903332 0.460131195411 0.567728709806} N2 14 1
7 {} {0.4624932486 0.55531051663 0.348188712568} N3 15 1
1 {} {0.202285054782 0.498690565841 0.382203596637} H1 16 1
1 {} {0.221931141449 0.577982382915 0.347132278419} H2 17 1
1 {} {0.255097806413 0.542961123225 0.153020550521} H3 18 1
1 {} {0.260414471228 0.373426323706 0.341238445057} H4 19 1
1 {} {0.297372362874 0.377357919451 0.248851971126} H5 20 1
1 {} {0.238967444671 0.379758033846 0.2306749146} H6 21 1
1 {} {0.109055534691 0.462114033776 0.174932122378} H7 22 1
1 {} {0.119996035345 0.438320960445 0.287451079699} H8 23 1
1 {} {0.157853503908 0.415591547648 0.201550372647} H9 24 1
1 {} {0.172681317004 0.584844021916 0.105693408376} H10 25 1
1 {} {0.10334293669 0.583038236805 0.296882617974} H11 26 1
1 {} {0.374166935228 0.559549649386 0.26746570266} H12 27 1
1 {} {0.358269944624 0.597637178228 0.419665635942} H13 28 1
1 {} {0.473231287219 0.426920574627 0.40768245438} H14 29 1
1 {} {0.447404891423 0.449444776218 0.257811325544} H15 30 1
1 {} {0.341669730827 0.371811822243 0.443741869059} H16 31 1
1 {} {0.412873963488 0.388255226415 0.521169373546} H17 32 1
1 {} {0.312578260946 0.476163180739 0.556866384438} H18 33 1
1 {} {0.360313901575 0.49031783633 0.611601934349} H19 34 1
1 {} {0.490298621743 0.568899747572 0.313157162568} H20 35 1
1 {} {0.461522388323 0.581177812661 0.405726351553} H21 36 1
6 {} {0.650059841167 0.640727195885 0.488970430185} C4 37 1
14 {} {0.610212720321 0.575643338453 0.44536639478} Si6 38 1
14 {} {0.645024359118 0.726677435294 0.443103537206} Si7 39 1
8 {} {0.602090578207 0.584345266978 0.336352146614} O5 40 1
8 {} {0.629565638838 0.500279248868 0.465631784064} O6 41 1
6 {} {0.555205180501 0.581241742813 0.502642001379} C5 42 1
6 {} {0.596932757496 0.775686969412 0.488369147879} C6 43 1
8 {} {0.640331793787 0.714781153112 0.33322426563} O7 44 1
8 {} {0.691918697248 0.769357690264 0.457550123923} O8 45 1
14 {} {0.637963914978 0.422034952474 0.437963095351} Si8 46 1
7 {} {0.591898789026 0.370412303685 0.454445783498} N4 47 1
14 {} {0.572683795787 0.321216649455 0.367942018526} Si9 48 1
14 {} {0.566985670354 0.366948768914 0.561447000472} Si10 49 1
7 {} {0.602969660384 0.385846698607 0.648934095424} N5 50 1
7 {} {0.606597377189 0.258311556091 0.329065693292} N6 51 1
1 {} {0.645560868078 0.641794873952 0.561900652534} H22 52 1
1 {} {0.684433835252 0.623613875899 0.477342198656} H23 53 1
1 {} {0.615359996061 0.625088868573 0.311110156279} H24 54 1
1 {} {0.557317240044 0.576572624612 0.575131967488} H25 55 1
1 {} {0.535717059161 0.538826161127 0.478206280887} H26 56 1
1 {} {0.537292136732 0.627311323918 0.486071407122} H27 57 1
1 {} {0.595977477151 0.825988154783 0.458856599539} H28 58 1
1 {} {0.598809963774 0.781555508379 0.561201456154} H29 59 1
1 {} {0.564925387817 0.751570414164 0.473195866685} H30 60 1
1 {} {0.647758045798 0.752018009704 0.294522360189} H31 61 1
1 {} {0.692460679804 0.803334806983 0.504284197462} H32 62 1
1 {} {0.648918308403 0.417048485711 0.340262251338} H33 63 1
1 {} {0.676867128493 0.400789949469 0.492042581038} H34 64 1
1 {} {0.53056929431 0.289380882498 0.400018899498} H35 65 1
1 {} {0.564019662141 0.364217597425 0.287100963716} H36 66 1
1 {} {0.529917078282 0.415377961354 0.569045664112} H37 67 1
1 {} {0.550339736471 0.296789315988 0.573315830819} H38 68 1
1 {} {0.608686139635 0.433352161448 0.663903801065} H39 69 1
1 {} {0.629413020664 0.356994081736 0.662063638908} H40 70 1
1 {} {0.631573646271 0.269232721834 0.284048976863} H41 71 1
1 {} {0.616001532218 0.219683227928 0.369247362279} 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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@end
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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end