iterations/neb0_image09_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_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 {} {0.225407385944 0.52490920889 0.34368142926} C1 1 1
14 {} {0.278072833571 0.487404254682 0.301292651342} Si1 2 1
14 {} {0.179390758042 0.533557382132 0.263306055066} Si2 3 1
8 {} {0.292535227812 0.518992061524 0.203448153661} O1 4 1
8 {} {0.313930240029 0.513169731531 0.378670742913} O2 5 1
6 {} {0.278526308453 0.394107752737 0.296259611145} C2 6 1
6 {} {0.148442526155 0.453567736434 0.245583787593} C3 7 1
8 {} {0.204346686504 0.560519882297 0.170197243546} O3 8 1
8 {} {0.144223499266 0.593990690371 0.29144356807} O4 9 1
14 {} {0.366863570065 0.532578151722 0.379421292204} Si3 10 1
7 {} {0.398120849964 0.464882770858 0.406874368957} N1 11 1
14 {} {0.444135177197 0.460228102643 0.339557618323} Si4 12 1
14 {} {0.383828681917 0.418984185162 0.5010550633} Si5 13 1
7 {} {0.35635379872 0.455688293049 0.590726056422} N2 14 1
7 {} {0.448164333547 0.554828955757 0.315343900655} N3 15 1
1 {} {0.214938709381 0.496224018301 0.40283930499} H1 16 1
1 {} {0.234758157619 0.575315598165 0.367906208807} H2 17 1
1 {} {0.267466455185 0.541151671576 0.173207792179} H3 18 1
1 {} {0.273280274417 0.371327387334 0.362060582627} H4 19 1
1 {} {0.31031995021 0.375409865737 0.269533636938} H5 20 1
1 {} {0.251866423754 0.377458744167 0.251326036537} H6 21 1
1 {} {0.121895627321 0.45988056489 0.195717230689} H7 22 1
1 {} {0.132829740259 0.436313705539 0.307924835737} H8 23 1
1 {} {0.170577330767 0.413325005326 0.222276586079} H9 24 1
1 {} {0.185404347113 0.582745952907 0.126247647318} H10 25 1
1 {} {0.115862922743 0.580611662992 0.31788957775} H11 26 1
1 {} {0.38057061252 0.555048113716 0.280330877063} H12 27 1
1 {} {0.371990468107 0.594479831071 0.439149956166} H13 28 1
1 {} {0.482818820938 0.446172820683 0.407065430595} H14 29 1
1 {} {0.452118157715 0.419097005764 0.260737232837} H15 30 1
1 {} {0.351535586036 0.362766100405 0.470339022322} H16 31 1
1 {} {0.424748402887 0.385440297575 0.542019743787} H17 32 1
1 {} {0.325309015983 0.474942400997 0.580484495535} H18 33 1
1 {} {0.372124949691 0.488176228212 0.633116248778} H19 34 1
1 {} {0.47579940209 0.570291459245 0.305585336626} H20 35 1
1 {} {0.413555294361 0.599677053363 0.367521303946} H21 36 1
6 {} {0.653913775518 0.643096703768 0.469779865616} C4 37 1
14 {} {0.610367414913 0.580197221521 0.435000266814} Si6 38 1
14 {} {0.637059437245 0.729259656526 0.421711662983} Si7 39 1
8 {} {0.587001884667 0.590708185183 0.34403149768} O5 40 1
8 {} {0.626303231744 0.503852427148 0.444936945152} O6 41 1
6 {} {0.558945597926 0.579182622893 0.518710399038} C5 42 1
6 {} {0.584950809505 0.776154734019 0.467380855345} C6 43 1
8 {} {0.628455348242 0.718634564818 0.312662598859} O7 44 1
8 {} {0.681822902324 0.781994806599 0.432172293229} O8 45 1
14 {} {0.626810560525 0.425200014862 0.417736918645} Si8 46 1
7 {} {0.579611060153 0.373142030756 0.434802538241} N4 47 1
14 {} {0.560044440643 0.323438632958 0.347307708122} Si9 48 1
14 {} {0.556176285377 0.367821943705 0.544541533401} Si10 49 1
7 {} {0.592289318457 0.386727104923 0.628750256094} N5 50 1
7 {} {0.594325426423 0.260342712562 0.307966661125} N6 51 1
1 {} {0.642160444319 0.646641857759 0.538429607012} H22 52 1
1 {} {0.691968042865 0.641049843715 0.467176006906} H23 53 1
1 {} {0.597426953337 0.624150035002 0.296420550921} H24 54 1
1 {} {0.572212665152 0.603166198225 0.592141951342} H25 55 1
1 {} {0.553634624136 0.52599625453 0.511513426941} H26 56 1
1 {} {0.535923068309 0.607667511098 0.490025309552} H27 57 1
1 {} {0.583418802364 0.827420866911 0.437786126779} H28 58 1
1 {} {0.586245943237 0.783275293333 0.540525322147} H29 59 1
1 {} {0.552162419169 0.753085507267 0.451882830063} H30 60 1
1 {} {0.634457754388 0.754933807225 0.270209042311} H31 61 1
1 {} {0.680455664229 0.810517658975 0.486206559017} H32 62 1
1 {} {0.6362110564 0.417062078203 0.318060313845} H33 63 1
1 {} {0.66574032848 0.399839059826 0.471840641172} H34 64 1
1 {} {0.517751253515 0.290333960446 0.379487589724} H35 65 1
1 {} {0.551332381548 0.366299441763 0.26731245462} H36 66 1
1 {} {0.519822914317 0.418466387183 0.558870035517} H37 67 1
1 {} {0.537634154069 0.298543108226 0.553235310846} H38 68 1
1 {} {0.596529091506 0.434471159081 0.644579003565} H39 69 1
1 {} {0.619642560953 0.358532237667 0.644508023035} H40 70 1
1 {} {0.618937518617 0.271206028672 0.263835643597} H41 71 1
1 {} {0.603820223414 0.221626795047 0.348129656532} 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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@data
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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
@end