iterations/neb0_image09_iter58.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 {} {0.22589098683 0.524703282281 0.346428479199} C1 1 1
14 {} {0.278789225804 0.487334269781 0.304954305062} Si1 2 1
14 {} {0.180772254866 0.533407681009 0.266271278387} Si2 3 1
8 {} {0.293718812863 0.516844057428 0.206187746409} O1 4 1
8 {} {0.310503366721 0.51582935336 0.388213042361} O2 5 1
6 {} {0.280497963831 0.393579261602 0.299900924693} C2 6 1
6 {} {0.150413758642 0.453092562494 0.24853639283} C3 7 1
8 {} {0.206097992443 0.561178054847 0.173752664386} O3 8 1
8 {} {0.145386292045 0.593761737925 0.295570037973} O4 9 1
14 {} {0.363805269977 0.529183820491 0.379408825713} Si3 10 1
7 {} {0.392395996517 0.456821493622 0.403821576792} N1 11 1
14 {} {0.439095720378 0.461814431026 0.328038056986} Si4 12 1
14 {} {0.383898053929 0.414822466229 0.50264717784} Si5 13 1
7 {} {0.358871823551 0.455169847469 0.590516175551} N2 14 1
7 {} {0.429386444297 0.54692201001 0.267475708813} N3 15 1
1 {} {0.216753063052 0.495806773686 0.406132845905} H1 16 1
1 {} {0.237061934089 0.574238526381 0.370194661246} H2 17 1
1 {} {0.269662501904 0.540933398111 0.175641423853} H3 18 1
1 {} {0.275275251147 0.370765540737 0.36592020432} H4 19 1
1 {} {0.312488256659 0.375088390435 0.273300219639} H5 20 1
1 {} {0.253911659674 0.37630435654 0.254557555653} H6 21 1
1 {} {0.123969714853 0.459419632961 0.198839761222} H7 22 1
1 {} {0.134972701007 0.436304663835 0.311266761829} H8 23 1
1 {} {0.172603674655 0.412794439736 0.22568541837} H9 24 1
1 {} {0.187374632785 0.582641277866 0.129958853846} H10 25 1
1 {} {0.117777442872 0.579412708475 0.322143625586} H11 26 1
1 {} {0.372458358688 0.552358851052 0.277601179728} H12 27 1
1 {} {0.37492641375 0.589753559434 0.44070683018} H13 28 1
1 {} {0.482292362174 0.461892273093 0.388207547885} H14 29 1
1 {} {0.444890474014 0.398577177297 0.254529599463} H15 30 1
1 {} {0.352837876452 0.359737999755 0.481818143786} H16 31 1
1 {} {0.424845368149 0.386894867442 0.542472748366} H17 32 1
1 {} {0.32773312416 0.474474392211 0.58592594812} H18 33 1
1 {} {0.373538401039 0.486235051784 0.634603748243} H19 34 1
1 {} {0.452869083358 0.577993361095 0.30089873679} H20 35 1
1 {} {0.377940214959 0.613179725527 0.30304489722} H21 36 1
6 {} {0.661179494038 0.645149311624 0.465982861253} C4 37 1
14 {} {0.616662321545 0.579282058301 0.440216249264} Si6 38 1
14 {} {0.639701733357 0.729956612974 0.418899622576} Si7 39 1
8 {} {0.580883900271 0.59628283016 0.352966179434} O5 40 1
8 {} {0.633932708913 0.503690557303 0.442849680182} O6 41 1
6 {} {0.577384742334 0.577217781639 0.545496537975} C5 42 1
6 {} {0.58514503537 0.774301596494 0.463336930423} C6 43 1
8 {} {0.628475178921 0.721149002792 0.309268966825} O7 44 1
8 {} {0.679461839753 0.792305484383 0.424928420498} O8 45 1
14 {} {0.627456567429 0.423626845589 0.413638146055} Si8 46 1
7 {} {0.578932333935 0.376833928845 0.43358372319} N4 47 1
14 {} {0.558045835771 0.325063474555 0.344467432579} Si9 48 1
14 {} {0.555257804485 0.367506169937 0.541560310163} Si10 49 1
7 {} {0.592029904719 0.38464858653 0.625664060665} N5 50 1
7 {} {0.591939507027 0.260723378949 0.304518201738} N6 51 1
1 {} {0.653703853035 0.652900400117 0.536706621708} H22 52 1
1 {} {0.698833280803 0.654792741763 0.472848157031} H23 53 1
1 {} {0.590819662714 0.621303199958 0.30544938491} H24 54 1
1 {} {0.589651006053 0.614761485543 0.601236893551} H25 55 1
1 {} {0.577548313459 0.527312259896 0.57776333717} H26 56 1
1 {} {0.542758342975 0.585975352218 0.512906427506} H27 57 1
1 {} {0.582220406502 0.825719926846 0.433932292084} H28 58 1
1 {} {0.584644918732 0.782970737333 0.536463403812} H29 59 1
1 {} {0.552038749653 0.751792684344 0.447651187445} H30 60 1
1 {} {0.63190432369 0.755766797417 0.264518733776} H31 61 1
1 {} {0.679715474204 0.815243145008 0.482469029827} H32 62 1
1 {} {0.63407833975 0.415444899079 0.316000335422} H33 63 1
1 {} {0.664563319244 0.395564138288 0.467199660536} H34 64 1
1 {} {0.516013984952 0.290556667512 0.376462409953} H35 65 1
1 {} {0.549196822698 0.366531337172 0.264894212365} H36 66 1
1 {} {0.519110945101 0.418623004008 0.561282329677} H37 67 1
1 {} {0.536194400865 0.29854947726 0.550177079857} H38 68 1
1 {} {0.594947549838 0.434449858429 0.64342704989} H39 69 1
1 {} {0.619603992587 0.359114210182 0.642741029716} H40 70 1
1 {} {0.61661797245 0.271618215545 0.259723869445} H41 71 1
1 {} {0.601316847774 0.221303729995 0.343404099457} 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
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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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end