iterations/neb0_image08_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_image08
@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 {} {0.221154813183 0.525775167621 0.335846947323} C1 1 1
14 {} {0.275100003963 0.488795162112 0.29410166682} Si1 2 1
14 {} {0.174500494184 0.534224730753 0.254828121736} Si2 3 1
8 {} {0.287630655682 0.521767925858 0.196191022449} O1 4 1
8 {} {0.314986287062 0.509221723983 0.364929171666} O2 5 1
6 {} {0.273117297586 0.395588057754 0.287011781989} C2 6 1
6 {} {0.142903717381 0.45454229893 0.237109273105} C3 7 1
8 {} {0.198982776627 0.560256092482 0.160592244637} O3 8 1
8 {} {0.139106515704 0.595251898521 0.281830723744} O4 9 1
14 {} {0.366471730758 0.538126937804 0.369845702712} Si3 10 1
7 {} {0.400309481001 0.474545940837 0.41232815102} N1 11 1
14 {} {0.453437294963 0.471602160179 0.36727409165} Si4 12 1
14 {} {0.380661442359 0.420724626592 0.495120919848} Si5 13 1
7 {} {0.351687411268 0.458612717226 0.580234580705} N2 14 1
7 {} {0.469269078232 0.555039520241 0.36433790369} N3 15 1
1 {} {0.209539275094 0.497147072083 0.394302624034} H1 16 1
1 {} {0.229017633113 0.576618473778 0.359988564914} H2 17 1
1 {} {0.262157325462 0.541984552809 0.165432108457} H3 18 1
1 {} {0.267952056296 0.372579950556 0.352819478618} H4 19 1
1 {} {0.304826785711 0.376513006859 0.260272971517} H5 20 1
1 {} {0.246337506331 0.37850982822 0.242323420611} H6 21 1
1 {} {0.116395532757 0.460761009012 0.187044884533} H7 22 1
1 {} {0.127363237368 0.436814888906 0.299311803932} H8 23 1
1 {} {0.165301228025 0.414727209407 0.213498813782} H9 24 1
1 {} {0.18042544543 0.583198735041 0.117356139412} H10 25 1
1 {} {0.110718262643 0.582963176356 0.307892071575} H11 26 1
1 {} {0.382828453599 0.5579308062 0.280283420953} H12 27 1
1 {} {0.365455409672 0.596734568235 0.431109311585} H13 28 1
1 {} {0.47970355046 0.422629690062 0.422416649004} H14 29 1
1 {} {0.45775978915 0.454459934129 0.271693321231} H15 30 1
1 {} {0.349484628199 0.371751727776 0.454278262763} H16 31 1
1 {} {0.420394629941 0.386689097639 0.533563125944} H17 32 1
1 {} {0.320121888672 0.475176303883 0.56889810712} H18 33 1
1 {} {0.367748769441 0.489109114655 0.62397882713} H19 34 1
1 {} {0.49822678484 0.567125056415 0.330472202313} H20 35 1
1 {} {0.473631065764 0.57659105395 0.424969020273} H21 36 1
6 {} {0.640154035116 0.64066898204 0.47673064354} C4 37 1
14 {} {0.602145321183 0.577163712365 0.430345219606} Si6 38 1
14 {} {0.636812068051 0.726817205235 0.431864474452} Si7 39 1
8 {} {0.596488879282 0.584826037111 0.320781600795} O5 40 1
8 {} {0.619478431363 0.501225016219 0.452981417584} O6 41 1
6 {} {0.547897098926 0.585114952614 0.486730360678} C5 42 1
6 {} {0.589141219008 0.777129590581 0.476665523612} C6 43 1
8 {} {0.632464598259 0.715827692253 0.321439621102} O7 44 1
8 {} {0.684329556407 0.768189078406 0.447565509374} O8 45 1
14 {} {0.629903829272 0.423327366577 0.425391189362} Si8 46 1
7 {} {0.584499292839 0.371389919084 0.443330416729} N4 47 1
14 {} {0.565082280316 0.32203040967 0.354991629445} Si9 48 1
14 {} {0.559864372998 0.368015883438 0.549988186182} Si10 49 1
7 {} {0.595225611778 0.386817980102 0.636522990195} N5 50 1
7 {} {0.599902919166 0.259272808435 0.317274075919} N6 51 1
1 {} {0.634915802979 0.641478019111 0.549497510037} H22 52 1
1 {} {0.673831828222 0.621673350382 0.464417922797} H23 53 1
1 {} {0.609320546215 0.626534476756 0.297732592172} H24 54 1
1 {} {0.544654118338 0.573679151479 0.557820484104} H25 55 1
1 {} {0.531598782844 0.542365038806 0.455746240032} H26 56 1
1 {} {0.529731448343 0.631053706363 0.468998808726} H27 57 1
1 {} {0.58835259809 0.827584749064 0.447267252244} H28 58 1
1 {} {0.591158218029 0.78269444676 0.549616559388} H29 59 1
1 {} {0.557039080499 0.753068846426 0.461519713034} H30 60 1
1 {} {0.640397079181 0.753297855668 0.283514312839} H31 61 1
1 {} {0.684662972996 0.803173639401 0.492248647489} H32 62 1
1 {} {0.641392513451 0.418620379312 0.328608543726} H33 63 1
1 {} {0.669090007313 0.403357625602 0.480184683326} H34 64 1
1 {} {0.52327376465 0.290283634223 0.387849180184} H35 65 1
1 {} {0.556813535348 0.365018801024 0.27567466663} H36 66 1
1 {} {0.522823647468 0.417531291732 0.557156011666} H37 67 1
1 {} {0.542640060745 0.298601250302 0.561756733026} H38 68 1
1 {} {0.601615832947 0.435320275759 0.651905958195} H39 69 1
1 {} {0.622141460301 0.357786297665 0.650134219499} H40 70 1
1 {} {0.624619457793 0.270625556506 0.27328580118} H41 71 1
1 {} {0.609507327043 0.221647708882 0.358781986387} 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
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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
UseColor int 0
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@data
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