iterations/neb0_image09_iter23.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 {} {0.223847587133 0.525275704425 0.340204973116} C1 1 1
14 {} {0.277802829882 0.488336749393 0.298457660008} Si1 2 1
14 {} {0.177191981836 0.533744657145 0.259259615786} Si2 3 1
8 {} {0.290358380508 0.521281097382 0.200542544948} O1 4 1
8 {} {0.317499999475 0.508802525705 0.369508742046} O2 5 1
6 {} {0.275842809285 0.395109883765 0.29143273061} C2 6 1
6 {} {0.145626391806 0.454032092041 0.241476340815} C3 7 1
8 {} {0.201673032394 0.55976441909 0.165036000105} O3 8 1
8 {} {0.141798585669 0.594815107815 0.286219672326} O4 9 1
14 {} {0.368977843119 0.537740492552 0.374062476693} Si3 10 1
7 {} {0.402623425296 0.47370144449 0.416399561525} N1 11 1
14 {} {0.45600186473 0.472034888638 0.370591718372} Si4 12 1
14 {} {0.38322361026 0.419734188454 0.499667507829} Si5 13 1
7 {} {0.354395327901 0.458263937018 0.584640733168} N2 14 1
7 {} {0.470540372038 0.554900678471 0.365630065621} N3 15 1
1 {} {0.212259762726 0.496656008775 0.39869560351} H1 16 1
1 {} {0.231719983174 0.576101182673 0.36438767097} H2 17 1
1 {} {0.264857947466 0.541484247871 0.169844370532} H3 18 1
1 {} {0.270678447128 0.372091063435 0.35725896237} H4 19 1
1 {} {0.307555525119 0.376042721832 0.264673301058} H5 20 1
1 {} {0.249066350547 0.3780120105 0.246735764056} H6 21 1
1 {} {0.119106827433 0.460241177993 0.19143565128} H7 22 1
1 {} {0.1300956628 0.436317715986 0.303686300977} H8 23 1
1 {} {0.168027488326 0.41421345507 0.217890175121} H9 24 1
1 {} {0.183143525795 0.582721850096 0.121752417873} H10 25 1
1 {} {0.113425352466 0.582444576843 0.31232726068} H11 26 1
1 {} {0.385301339241 0.557295269411 0.284363755515} H12 27 1
1 {} {0.368207743176 0.596276911719 0.435604472555} H13 28 1
1 {} {0.482133880761 0.422756193793 0.42599171496} H14 29 1
1 {} {0.460159565541 0.45224039619 0.274453338134} H15 30 1
1 {} {0.352008961302 0.370841882465 0.458943169555} H16 31 1
1 {} {0.423117602923 0.386076885994 0.538128419505} H17 32 1
1 {} {0.322804617757 0.474620639127 0.573407672555} H18 33 1
1 {} {0.370485034418 0.488605808889 0.628483376726} H19 34 1
1 {} {0.499069973223 0.566104162399 0.333247377233} H20 35 1
1 {} {0.472824892564 0.576662392696 0.427149865011} H21 36 1
6 {} {0.638615095704 0.641833134563 0.472439847755} C4 37 1
14 {} {0.600145291422 0.578147509851 0.426846751521} Si6 38 1
14 {} {0.634211802794 0.727651881638 0.427293149816} Si7 39 1
8 {} {0.593773129122 0.585371449771 0.317374782684} O5 40 1
8 {} {0.617096016102 0.501655264239 0.448464982869} O6 41 1
6 {} {0.545807087605 0.585429589583 0.484632328134} C5 42 1
6 {} {0.586424150505 0.777548766275 0.472264976136} C6 43 1
8 {} {0.629748547529 0.716313045268 0.317007330979} O7 44 1
8 {} {0.68166656427 0.76893817039 0.44309319014} O8 45 1
14 {} {0.627281430508 0.423629889764 0.420806298023} Si8 46 1
7 {} {0.581824059542 0.371914347576 0.439165065696} N4 47 1
14 {} {0.562309764834 0.322602179455 0.350518772772} Si9 48 1
14 {} {0.55727597371 0.368423869104 0.54576758714} Si10 49 1
7 {} {0.592656812782 0.387286354526 0.632332166556} N5 50 1
7 {} {0.597287183759 0.259934437835 0.313106474354} N6 51 1
1 {} {0.632329755368 0.64189393952 0.544828595719} H22 52 1
1 {} {0.672288385153 0.622650797073 0.460220788289} H23 53 1
1 {} {0.606373209905 0.626961971687 0.293347161155} H24 54 1
1 {} {0.54321857079 0.575443949146 0.55613940653} H25 55 1
1 {} {0.531051639852 0.541758127828 0.453243899857} H26 56 1
1 {} {0.527628578627 0.630990117688 0.465567013483} H27 57 1
1 {} {0.585668807891 0.828000376605 0.442871018959} H28 58 1
1 {} {0.588448652913 0.783174666566 0.545199605904} H29 59 1
1 {} {0.554311449583 0.753541072725 0.457120936362} H30 60 1
1 {} {0.637660417406 0.753772882349 0.27909626986} H31 61 1
1 {} {0.681936879596 0.803772353029 0.487898447499} H32 62 1
1 {} {0.638681488505 0.419038876337 0.324114475337} H33 63 1
1 {} {0.666401961443 0.403733748677 0.475776599921} H34 64 1
1 {} {0.520549030452 0.290661225686 0.38338941649} H35 65 1
1 {} {0.554102846309 0.365548069344 0.271152123664} H36 66 1
1 {} {0.52031437788 0.417980958592 0.553179263269} H37 67 1
1 {} {0.539929980157 0.299092119811 0.557302771567} H38 68 1
1 {} {0.598918184631 0.435868353558 0.647547793813} H39 69 1
1 {} {0.619561328985 0.358213431399 0.645883451214} H40 70 1
1 {} {0.621912204856 0.271063233571 0.268873132431} H41 71 1
1 {} {0.606812667042 0.222118397046 0.354351257364} 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
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@data
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