iterations/neb0_image07_iter49.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_image07
@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 {} {0.219940123278 0.526141955447 0.333710349756} C1 1 1
14 {} {0.273479512092 0.488837494702 0.291850993678} Si1 2 1
14 {} {0.173380142159 0.534670503038 0.253227589477} Si2 3 1
8 {} {0.286376500769 0.520215743261 0.192999329175} O1 4 1
8 {} {0.311822304947 0.511686810324 0.364352844458} O2 5 1
6 {} {0.27217532068 0.395428705573 0.286033170149} C2 6 1
6 {} {0.142095757252 0.454903052678 0.235481229599} C3 7 1
8 {} {0.197836234779 0.561388027376 0.15975282278} O3 8 1
8 {} {0.137979433097 0.595122255622 0.281526172882} O4 9 1
14 {} {0.364008343351 0.537732316426 0.367324994331} Si3 10 1
7 {} {0.396394261522 0.471263534483 0.405377675995} N1 11 1
14 {} {0.44745948048 0.470321537243 0.349885087791} Si4 12 1
14 {} {0.379047218097 0.419992926346 0.492657403545} Si5 13 1
7 {} {0.350295175597 0.458070630316 0.579557154403} N2 14 1
7 {} {0.456483565552 0.558572058673 0.333856735733} N3 15 1
1 {} {0.208640063656 0.497557319309 0.392486002397} H1 16 1
1 {} {0.228383710826 0.576767533 0.357936812309} H2 17 1
1 {} {0.261229049839 0.542180283458 0.163027316724} H3 18 1
1 {} {0.266915571035 0.372308689907 0.351790866394} H4 19 1
1 {} {0.303921331502 0.376508815587 0.259223584986} H5 20 1
1 {} {0.245437804297 0.37866849683 0.241036987209} H6 21 1
1 {} {0.115541519485 0.461118585424 0.185511460465} H7 22 1
1 {} {0.126482137211 0.437478308677 0.297799699276} H8 23 1
1 {} {0.164281519522 0.414728748692 0.212176250996} H9 24 1
1 {} {0.179025747464 0.583876122532 0.11573672066} H10 25 1
1 {} {0.109519853799 0.581992080801 0.307372063608} H11 26 1
1 {} {0.379802948085 0.557511451094 0.27733118138} H12 27 1
1 {} {0.365024065643 0.596621315099 0.42985115129} H13 28 1
1 {} {0.478273046106 0.433747383666 0.410942563966} H14 29 1
1 {} {0.451743254608 0.438100871619 0.260452988806} H15 30 1
1 {} {0.347036163816 0.368511819089 0.455469498906} H16 31 1
1 {} {0.419275297629 0.386628154709 0.532338890415} H17 32 1
1 {} {0.319039934228 0.475588543348 0.568247692498} H18 33 1
1 {} {0.366170578278 0.489472118859 0.62271374121} H19 34 1
1 {} {0.486815288335 0.563829894501 0.317501308993} H20 35 1
1 {} {0.445596105241 0.584929106112 0.395703629568} H21 36 1
6 {} {0.649256534677 0.641840418387 0.479058612187} C4 37 1
14 {} {0.607780264739 0.578563497628 0.439094824068} Si6 38 1
14 {} {0.639640909977 0.727830120238 0.432517566826} Si7 39 1
8 {} {0.594694774784 0.58716795519 0.335270256866} O5 40 1
8 {} {0.625848392351 0.501595502359 0.455039290549} O6 41 1
6 {} {0.555851055869 0.582184211247 0.506307800435} C5 42 1
6 {} {0.590435770389 0.77638972517 0.478045330563} C6 43 1
8 {} {0.633706777412 0.716375354167 0.322642527867} O7 44 1
8 {} {0.686467668684 0.772963253229 0.446569909074} O8 45 1
14 {} {0.632037201419 0.423061347746 0.427816813748} Si8 46 1
7 {} {0.585499085813 0.371056912303 0.444033901273} N4 47 1
14 {} {0.566036134539 0.32227625404 0.356641669838} Si9 48 1
14 {} {0.561454585902 0.367398137711 0.552937928973} Si10 49 1
7 {} {0.597473876631 0.386633396874 0.638473621543} N5 50 1
7 {} {0.600255168314 0.259156188902 0.318109739618} N6 51 1
1 {} {0.640403563491 0.642691532474 0.550327432131} H22 52 1
1 {} {0.685053890834 0.628848705067 0.470026053617} H23 53 1
1 {} {0.607319573401 0.624390253023 0.301894281511} H24 54 1
1 {} {0.560534490119 0.586597927829 0.581220968703} H25 55 1
1 {} {0.543767877748 0.533743057985 0.485275120225} H26 56 1
1 {} {0.535801868598 0.62176587559 0.483940521834} H27 57 1
1 {} {0.589482538015 0.827086615185 0.448587511787} H28 58 1
1 {} {0.592275349075 0.782618634676 0.551021035172} H29 59 1
1 {} {0.558064687129 0.752821490344 0.462939175933} H30 60 1
1 {} {0.641076627548 0.753004832267 0.28327796288} H31 61 1
1 {} {0.685941374634 0.805282414972 0.494383952193} H32 62 1
1 {} {0.642376085873 0.417646787681 0.32957694127} H33 63 1
1 {} {0.670925721508 0.401492360408 0.482163335006} H34 64 1
1 {} {0.524104395675 0.289596826313 0.389694150079} H35 65 1
1 {} {0.55780069309 0.365133114906 0.276791234632} H36 66 1
1 {} {0.524240437836 0.416968983479 0.561609793967} H37 67 1
1 {} {0.543752825334 0.297928213676 0.563266990421} H38 68 1
1 {} {0.60236197895 0.434262871032 0.653902029396} H39 69 1
1 {} {0.623599743417 0.357829112993 0.652239526191} H40 70 1
1 {} {0.625299662072 0.270054133464 0.274116450019} H41 71 1
1 {} {0.610127881652 0.220573709803 0.358749795828} 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
Atom2 reference AsymmetricAtom
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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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