iterations/neb0_image06_iter38.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_image06
@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 {} {0.216545003024 0.526651006164 0.32799056462} C1 1 1
14 {} {0.270303100976 0.489476932158 0.286364625227} Si1 2 1
14 {} {0.169887954551 0.534930103688 0.247189943551} Si2 3 1
8 {} {0.282796683727 0.521208770633 0.187720012676} O1 4 1
8 {} {0.309961523256 0.511022788096 0.357330942779} O2 5 1
6 {} {0.268626146997 0.396285390891 0.280034919488} C2 6 1
6 {} {0.138299584912 0.455298772767 0.229424148978} C3 7 1
8 {} {0.194427782163 0.561742179126 0.153530490341} O3 8 1
8 {} {0.134437454631 0.595389298043 0.275190043658} O4 9 1
14 {} {0.361512292442 0.539317418819 0.362312814153} Si3 10 1
7 {} {0.394823790782 0.474632274138 0.403568699424} N1 11 1
14 {} {0.446702271904 0.471834533654 0.353441247731} Si4 12 1
14 {} {0.375827091902 0.421196402732 0.488203117817} Si5 13 1
7 {} {0.346784068305 0.459272873028 0.573506857829} N2 14 1
7 {} {0.458159132225 0.558623664024 0.344403884119} N3 15 1
1 {} {0.205008517029 0.49808703776 0.38653062247} H1 16 1
1 {} {0.224607506579 0.57747867009 0.351915619097} H2 17 1
1 {} {0.257644335968 0.54284241011 0.157527886555} H3 18 1
1 {} {0.263361799949 0.373030587124 0.345605612593} H4 19 1
1 {} {0.300273576628 0.377027843988 0.253296215508} H5 20 1
1 {} {0.241806481208 0.379491113459 0.235269300484} H6 21 1
1 {} {0.111750901626 0.461788579522 0.179488947473} H7 22 1
1 {} {0.122712914109 0.437913402074 0.291783555232} H8 23 1
1 {} {0.160528529133 0.41522891264 0.205993355446} H9 24 1
1 {} {0.175673985623 0.584215532001 0.110105470016} H10 25 1
1 {} {0.105986757675 0.582995102582 0.301089686019} H11 26 1
1 {} {0.377910019582 0.55887849719 0.272865472338} H12 27 1
1 {} {0.361012308644 0.597710162646 0.42410815587} H13 28 1
1 {} {0.475103110641 0.426927112456 0.41212694598} H14 29 1
1 {} {0.451565816848 0.44935063888 0.260015587859} H15 30 1
1 {} {0.344536427722 0.371770793879 0.447541280118} H16 31 1
1 {} {0.415875531877 0.387488233066 0.526152325932} H17 32 1
1 {} {0.315376149592 0.476109514664 0.561611680486} H18 33 1
1 {} {0.362786286387 0.490277149813 0.61668854392} H19 34 1
1 {} {0.491713339015 0.565213839434 0.318538732409} H20 35 1
1 {} {0.458744872551 0.579597911829 0.406902152124} H21 36 1
6 {} {0.647420460299 0.640710023125 0.484206195401} C4 37 1
14 {} {0.608705605293 0.577091763586 0.441301164632} Si6 38 1
14 {} {0.641888924324 0.726501791564 0.438742248935} Si7 39 1
8 {} {0.599447142038 0.584913260951 0.332052228492} O5 40 1
8 {} {0.625942383895 0.500581737956 0.46035107805} O6 41 1
6 {} {0.556017960132 0.584059992056 0.502799792775} C5 42 1
6 {} {0.593724476535 0.776241349965 0.483777976647} C6 43 1
8 {} {0.637980688034 0.714682980163 0.328381270862} O7 44 1
8 {} {0.688956948261 0.768760531062 0.454636359542} O8 45 1
14 {} {0.634862502147 0.422294164495 0.433357442722} Si8 46 1
7 {} {0.589077926018 0.370372540447 0.450347961637} N4 47 1
14 {} {0.569737675394 0.321390772567 0.362893752171} Si9 48 1
14 {} {0.56443504911 0.367305530323 0.55840681209} Si10 49 1
7 {} {0.599932540234 0.385967426468 0.643171403168} N5 50 1
7 {} {0.604323616304 0.258241800381 0.324168907416} N6 51 1
1 {} {0.640514061047 0.640882234 0.556551330407} H22 52 1
1 {} {0.681633001317 0.623179475838 0.472718212079} H23 53 1
1 {} {0.61314425262 0.625002226913 0.305671001635} H24 54 1
1 {} {0.554569907408 0.577594747715 0.575606328114} H25 55 1
1 {} {0.542273941256 0.537212365062 0.473069086326} H26 56 1
1 {} {0.53633409713 0.628042071928 0.481177702092} H27 57 1
1 {} {0.592904315805 0.826761802917 0.454412406618} H28 58 1
1 {} {0.595821096922 0.781941889409 0.556775982049} H29 59 1
1 {} {0.56146151292 0.752477202468 0.46898433577} H30 60 1
1 {} {0.645062126056 0.752405105513 0.290276071068} H31 61 1
1 {} {0.689191908534 0.803042899172 0.500009945369} H32 62 1
1 {} {0.645923353373 0.417725014389 0.335733337645} H33 63 1
1 {} {0.674014133467 0.402350918455 0.487829599391} H34 64 1
1 {} {0.527905891548 0.289528295076 0.395498475487} H35 65 1
1 {} {0.561448973183 0.36438380711 0.283173757797} H36 66 1
1 {} {0.52718080085 0.416547951525 0.565953697149} H37 67 1
1 {} {0.547236457773 0.297395978808 0.569424037452} H38 68 1
1 {} {0.605925568725 0.434435166023 0.659637519426} H39 69 1
1 {} {0.626828929408 0.35690262864 0.657938644795} H40 70 1
1 {} {0.628964605656 0.269674332909 0.280231476798} H41 71 1
1 {} {0.613812018646 0.220395772131 0.365170956714} 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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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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