iterations/neb0_image04_iter63.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_image04
@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 {} {0.211266169614 0.527572843771 0.318690354637} C1 1 1
14 {} {0.264802758799 0.489842412683 0.277129208059} Si1 2 1
14 {} {0.164410453288 0.536098146253 0.238335399108} Si2 3 1
8 {} {0.27695388967 0.520296618891 0.177613698848} O1 4 1
8 {} {0.30428739048 0.512074977278 0.348002354161} O2 5 1
6 {} {0.26286851528 0.39667377378 0.271548415177} C2 6 1
6 {} {0.132809628987 0.456419328738 0.220841923044} C3 7 1
8 {} {0.188558273837 0.562478531715 0.144171245134} O3 8 1
8 {} {0.129087468825 0.596552940375 0.267291699682} O4 9 1
14 {} {0.355844705192 0.540404345152 0.353626506586} Si3 10 1
7 {} {0.390004847044 0.476250992219 0.394143203253} N1 11 1
14 {} {0.443024571365 0.474165028902 0.348107287702} Si4 12 1
14 {} {0.370461099324 0.422264313177 0.478087537037} Si5 13 1
7 {} {0.341315124978 0.460035405483 0.563531907927} N2 14 1
7 {} {0.460593475237 0.556392139108 0.346059843667} N3 15 1
1 {} {0.199646188773 0.499460197179 0.377549322399} H1 16 1
1 {} {0.219423672434 0.578396616616 0.342396740441} H2 17 1
1 {} {0.252032628476 0.543133798246 0.148367125538} H3 18 1
1 {} {0.257400029545 0.373361380476 0.337054222586} H4 19 1
1 {} {0.294488625846 0.377365952708 0.244718352469} H5 20 1
1 {} {0.236137222533 0.380100921276 0.226361894659} H6 21 1
1 {} {0.106353342678 0.463057659759 0.170820797471} H7 22 1
1 {} {0.117118633571 0.439299500704 0.283203764476} H8 23 1
1 {} {0.154813194212 0.416023933184 0.197517904893} H9 24 1
1 {} {0.16980017702 0.58569557205 0.101148056925} H10 25 1
1 {} {0.100615675386 0.583086668283 0.292626234577} H11 26 1
1 {} {0.372349677076 0.560538110308 0.2642746559} H12 27 1
1 {} {0.355090534919 0.598584133126 0.415720297658} H13 28 1
1 {} {0.469708752515 0.426296346815 0.403322678915} H14 29 1
1 {} {0.445092699844 0.450925518214 0.253455781339} H15 30 1
1 {} {0.339155717726 0.372655577897 0.438568009339} H16 31 1
1 {} {0.410233322573 0.38856682116 0.516964416129} H17 32 1
1 {} {0.309751626652 0.476319883525 0.552302502163} H18 33 1
1 {} {0.356957559081 0.491079717506 0.607428349156} H19 34 1
1 {} {0.488607569284 0.566945164613 0.310849273378} H20 35 1
1 {} {0.461667596059 0.58050162789 0.405895650656} H21 36 1
6 {} {0.652276157454 0.639639706363 0.493238902401} C4 37 1
14 {} {0.612390320845 0.575406868877 0.449619493068} Si6 38 1
14 {} {0.647697962926 0.726020105397 0.447555553512} Si7 39 1
8 {} {0.604482836961 0.583983231042 0.3407179601} O5 40 1
8 {} {0.632273880518 0.500232703362 0.470445529087} O6 41 1
6 {} {0.557138617228 0.580408706366 0.505408273704} C5 42 1
6 {} {0.599347374204 0.775552787887 0.491941986504} C6 43 1
8 {} {0.643979676876 0.713937642093 0.337177764363} O7 44 1
8 {} {0.694519811119 0.769267428595 0.462952091494} O8 45 1
14 {} {0.640644846865 0.421852582478 0.44254279519} Si8 46 1
7 {} {0.594719127418 0.370566514799 0.459768408989} N4 47 1
14 {} {0.574991642204 0.321246686264 0.371127122004} Si9 48 1
14 {} {0.570163746388 0.365856232434 0.566626532127} Si10 49 1
7 {} {0.605256913982 0.385042172691 0.653454731301} N5 50 1
7 {} {0.609717587351 0.258299368027 0.333183725193} N6 51 1
1 {} {0.647283436955 0.640962610589 0.566082090611} H22 52 1
1 {} {0.686866776682 0.622997319122 0.481499757924} H23 53 1
1 {} {0.618285013523 0.623847131446 0.314963225134} H24 54 1
1 {} {0.558374144438 0.575268091715 0.578242022711} H25 55 1
1 {} {0.537771451039 0.538550429508 0.477853135143} H26 56 1
1 {} {0.540033306203 0.627284817901 0.488796141412} H27 57 1
1 {} {0.598499749611 0.826108701825 0.462859419121} H28 58 1
1 {} {0.601586716538 0.781306277881 0.564822515782} H29 59 1
1 {} {0.567057989922 0.751787836231 0.477419263917} H30 60 1
1 {} {0.650749962978 0.75146834735 0.298650857967} H31 61 1
1 {} {0.694748332007 0.802588740433 0.509197934367} H32 62 1
1 {} {0.651790300131 0.416814855565 0.345526305305} H33 63 1
1 {} {0.679573513501 0.400572535611 0.4974104274} H34 64 1
1 {} {0.533274115361 0.289194070878 0.403960853192} H35 65 1
1 {} {0.566841001965 0.363956831681 0.291371789045} H36 66 1
1 {} {0.532431430697 0.414200133598 0.573907093283} H37 67 1
1 {} {0.553493702329 0.295979704026 0.577773447709} H38 68 1
1 {} {0.611570649708 0.433881352233 0.667668102598} H39 69 1
1 {} {0.632334970184 0.356353520504 0.666820377884} H40 70 1
1 {} {0.634091768304 0.268650459937 0.288318531787} H41 71 1
1 {} {0.618686130013 0.219299470862 0.37317735713} 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}}}
@end
@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
@end
@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
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