iterations/neb0_image02_iter72.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_image02
@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 {} {0.205032272664 0.528570672022 0.310408249108} C1 1 1
14 {} {0.258857840889 0.491743317831 0.268001400191} Si1 2 1
14 {} {0.158447796852 0.537350814711 0.22905063825} Si2 3 1
8 {} {0.271791852059 0.525889183441 0.170653423835} O1 4 1
8 {} {0.298380775876 0.511635729473 0.339007988918} O2 5 1
6 {} {0.257099992726 0.398423168657 0.260577316354} C2 6 1
6 {} {0.126910238783 0.457518956348 0.2108812364} C3 7 1
8 {} {0.183068647076 0.563356049583 0.134690707123} O3 8 1
8 {} {0.122897564922 0.598424124477 0.254961401883} O4 9 1
14 {} {0.350477976907 0.541170896949 0.343886362002} Si3 10 1
7 {} {0.385209480078 0.477433565523 0.385409834741} N1 11 1
14 {} {0.439765961086 0.476728561318 0.344839185409} Si4 12 1
14 {} {0.364655878672 0.423452304047 0.469216891046} Si5 13 1
7 {} {0.335835299919 0.461997914774 0.553663263005} N2 14 1
7 {} {0.461712390347 0.556692385044 0.351456316752} N3 15 1
1 {} {0.193418539999 0.499602088738 0.368501377575} H1 16 1
1 {} {0.212838836485 0.579554713888 0.334178969553} H2 17 1
1 {} {0.24582786573 0.544998938408 0.139496213043} H3 18 1
1 {} {0.252089578943 0.376053141292 0.326680696984} H4 19 1
1 {} {0.288877826565 0.379600777373 0.233906174824} H5 20 1
1 {} {0.230367491026 0.381347817836 0.216184815367} H6 21 1
1 {} {0.100225975437 0.463453902836 0.160942765413} H7 22 1
1 {} {0.111529147878 0.439726401366 0.273330118972} H8 23 1
1 {} {0.149439732662 0.417678170187 0.187315020448} H9 24 1
1 {} {0.164779844406 0.585904246234 0.0913646905144} H10 25 1
1 {} {0.0946908462885 0.586316477119 0.281334030614} H11 26 1
1 {} {0.366799497175 0.560721967293 0.253172357044} H12 27 1
1 {} {0.349316122516 0.599809964314 0.405047892453} H13 28 1
1 {} {0.463765909973 0.424246189598 0.398239318345} H14 29 1
1 {} {0.441790414784 0.459530363478 0.248041410132} H15 30 1
1 {} {0.33306814965 0.37457657167 0.428361492134} H16 31 1
1 {} {0.403948733594 0.389746834627 0.507622669037} H17 32 1
1 {} {0.30395257833 0.478492961102 0.543401363713} H18 33 1
1 {} {0.352026409499 0.491574669612 0.597625674008} H19 34 1
1 {} {0.484311037906 0.571287355417 0.3049973706} H20 35 1
1 {} {0.467856560287 0.578539258177 0.412430824592} H21 36 1
6 {} {0.655093047869 0.637388924173 0.503052294019} C4 37 1
14 {} {0.615501470141 0.573112435673 0.454345547203} Si6 38 1
14 {} {0.652731186986 0.723595431172 0.458169176513} Si7 39 1
8 {} {0.613980609258 0.581275196438 0.344304265277} O5 40 1
8 {} {0.63493485011 0.498201962379 0.479214948778} O6 41 1
6 {} {0.558324023054 0.579314111855 0.503138580098} C5 42 1
6 {} {0.605319258803 0.773987992816 0.502706533965} C6 43 1
8 {} {0.648520012716 0.713053347576 0.347355902745} O7 44 1
8 {} {0.700338808435 0.76412209866 0.473953498905} O8 45 1
14 {} {0.645505897811 0.4206070818 0.451797060199} Si8 46 1
7 {} {0.600297129615 0.368175520032 0.469047797063} N4 47 1
14 {} {0.581736405672 0.318816767712 0.38244914477} Si9 48 1
14 {} {0.575157917833 0.365506203453 0.575149032277} Si10 49 1
7 {} {0.612729600478 0.385142579219 0.666353582145} N5 50 1
7 {} {0.615710781403 0.257202886186 0.345360430169} N6 51 1
1 {} {0.650891824262 0.638638123632 0.576095395193} H22 52 1
1 {} {0.688873627344 0.617609095902 0.490860841664} H23 53 1
1 {} {0.62583008555 0.624234930921 0.323459859753} H24 54 1
1 {} {0.558862952834 0.569035271487 0.575041898922} H25 55 1
1 {} {0.535884326179 0.542881223105 0.471253922851} H26 56 1
1 {} {0.544050375759 0.629765016695 0.492924039547} H27 57 1
1 {} {0.604409410116 0.824342987276 0.473331359456} H28 58 1
1 {} {0.607277975601 0.779360947384 0.575585626451} H29 59 1
1 {} {0.573338443595 0.74985694458 0.487295874476} H30 60 1
1 {} {0.656384444484 0.750415727166 0.309906090764} H31 61 1
1 {} {0.70082982917 0.800266078509 0.518791293753} H32 62 1
1 {} {0.657624203324 0.415514443188 0.353513874165} H33 63 1
1 {} {0.685063587821 0.399972430504 0.506005608158} H34 64 1
1 {} {0.539103909348 0.286689958727 0.413495723438} H35 65 1
1 {} {0.572620435278 0.362173400092 0.30079915916} H36 66 1
1 {} {0.539058878209 0.415052510204 0.581515257242} H37 67 1
1 {} {0.558588447825 0.29607499401 0.587587295456} H38 68 1
1 {} {0.617710182181 0.42970794117 0.676943234089} H39 69 1
1 {} {0.636964919395 0.356146704858 0.674939486409} H40 70 1
1 {} {0.641456903012 0.268155315868 0.298788648423} H41 71 1
1 {} {0.625906978255 0.218755920285 0.386396294642} 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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end