iterations/neb0_image09_iter25.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 {} {0.224080746786 0.525244613393 0.340579773885} C1 1 1
14 {} {0.277982159533 0.488270656784 0.298780945841} Si1 2 1
14 {} {0.177448853509 0.533709637902 0.259664507321} Si2 3 1
8 {} {0.290582229137 0.521125595346 0.200870298955} O1 4 1
8 {} {0.31751803503 0.508989373544 0.370047627764} O2 5 1
6 {} {0.276095407678 0.395072363217 0.291865345238} C2 6 1
6 {} {0.145875347745 0.453987563929 0.241855596964} C3 7 1
8 {} {0.201923603532 0.559807800731 0.165480372326} O3 8 1
8 {} {0.142041672358 0.594725370715 0.286666829748} O4 9 1
14 {} {0.368892067543 0.537693451005 0.374278791186} Si3 10 1
7 {} {0.402377081479 0.473200404461 0.41604606257} N1 11 1
14 {} {0.455395160983 0.471863949056 0.368704691818} Si4 12 1
14 {} {0.383229061936 0.419264756136 0.500454926151} Si5 13 1
7 {} {0.354550812405 0.458139946078 0.58536916067} N2 14 1
7 {} {0.468142708089 0.555837972606 0.361762660328} N3 15 1
1 {} {0.212511054793 0.49661700107 0.399071089038} H1 16 1
1 {} {0.231981805998 0.576053127375 0.364746540142} H2 17 1
1 {} {0.265096040969 0.541446921931 0.170195435084} H3 18 1
1 {} {0.270922093332 0.372015988614 0.357675003287} H4 19 1
1 {} {0.30780269811 0.375973874726 0.265105651032} H5 20 1
1 {} {0.24932073931 0.377986713423 0.24715881087} H6 21 1
1 {} {0.119356395691 0.460209757927 0.191833162177} H7 22 1
1 {} {0.130340828942 0.436298601683 0.304084757026} H8 23 1
1 {} {0.168265202007 0.414142787835 0.21829235497} H9 24 1
1 {} {0.183360543296 0.582710716625 0.122149544408} H10 25 1
1 {} {0.113658186119 0.582321377674 0.3127951867} H11 26 1
1 {} {0.385279623325 0.557136145943 0.284475078975} H12 27 1
1 {} {0.368517551648 0.596313515723 0.436113914675} H13 28 1
1 {} {0.482175379436 0.424138656648 0.425091610348} H14 29 1
1 {} {0.459924377094 0.449841459727 0.272686459881} H15 30 1
1 {} {0.352082641752 0.370376848397 0.45956144124} H16 31 1
1 {} {0.423373162178 0.385984170837 0.5385304243} H17 32 1
1 {} {0.322931871547 0.474616890161 0.573841718193} H18 33 1
1 {} {0.370749989316 0.488677161047 0.629097954334} H19 34 1
1 {} {0.497534595398 0.5654577897 0.331047770891} H20 35 1
1 {} {0.467704102887 0.577537016997 0.422752125576} H21 36 1
6 {} {0.63983104724 0.642592325618 0.472095866268} C4 37 1
14 {} {0.600848313639 0.578700745176 0.428563942351} Si6 38 1
14 {} {0.63420463023 0.728173550254 0.426691473939} Si7 39 1
8 {} {0.593184506735 0.585523180547 0.31865004275} O5 40 1
8 {} {0.617389892097 0.50190216689 0.447933267565} O6 41 1
6 {} {0.547373837105 0.585344350616 0.487532532748} C5 42 1
6 {} {0.586192241025 0.777521576102 0.471854096916} C6 43 1
8 {} {0.629554535324 0.716299351742 0.316544149838} O7 44 1
8 {} {0.681542398941 0.769393970967 0.442499301871} O8 45 1
14 {} {0.627168945663 0.423204341461 0.420276857855} Si8 46 1
7 {} {0.581566968384 0.371987083114 0.4389257465} N4 47 1
14 {} {0.562049491391 0.3225780522 0.350104444096} Si9 48 1
14 {} {0.557085352451 0.368396427138 0.545469182563} Si10 49 1
7 {} {0.592491943642 0.387272729381 0.631874171111} N5 50 1
7 {} {0.597033182837 0.259950571107 0.312635868569} N6 51 1
1 {} {0.63235024308 0.641882453656 0.544130097029} H22 52 1
1 {} {0.673678053414 0.623449042515 0.46015595551} H23 53 1
1 {} {0.605827656309 0.626997430913 0.292928532118} H24 54 1
1 {} {0.545043085661 0.577432973976 0.56061113295} H25 55 1
1 {} {0.534050091334 0.539631079509 0.456248223535} H26 56 1
1 {} {0.528128910418 0.630325075292 0.466676358912} H27 57 1
1 {} {0.585453356872 0.827943705657 0.44245372302} H28 58 1
1 {} {0.588214160232 0.783212680283 0.544758326347} H29 59 1
1 {} {0.554055640666 0.75359684403 0.456714226794} H30 60 1
1 {} {0.63738831629 0.753798260085 0.278575915457} H31 61 1
1 {} {0.681707293285 0.804009336206 0.487562039336} H32 62 1
1 {} {0.638439387291 0.419045254187 0.323650176475} H33 63 1
1 {} {0.666244748307 0.403700743394 0.475449134381} H34 64 1
1 {} {0.520333083081 0.290690441783 0.382997535744} H35 65 1
1 {} {0.553856828023 0.365604819366 0.270821935361} H36 66 1
1 {} {0.520256427013 0.418000866324 0.553515471183} H37 67 1
1 {} {0.539692727446 0.299069621774 0.556927389036} H38 68 1
1 {} {0.598681298912 0.435945776903 0.647251809668} H39 69 1
1 {} {0.619533198398 0.358147867882 0.645718699819} H40 70 1
1 {} {0.621653422273 0.271086900859 0.268428307185} H41 71 1
1 {} {0.606548809052 0.222101413158 0.353848556033} 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
@Columns AsymmetricBond
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