iterations/neb0_image05_iter27.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_image05
@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 {} {0.213014445404 0.527275253467 0.322569738264} C1 1 1
14 {} {0.26692708672 0.490239825145 0.280803039696} Si1 2 1
14 {} {0.166316166353 0.535703511948 0.241596434263} Si2 3 1
8 {} {0.279494540458 0.523162144812 0.182863069186} O1 4 1
8 {} {0.306787947282 0.510620120373 0.3517640153} O2 5 1
6 {} {0.264930749265 0.397052035646 0.273822685768} C2 6 1
6 {} {0.13475744631 0.455990575313 0.223871149745} C3 7 1
8 {} {0.190750571612 0.561659707707 0.147320005561} O3 8 1
8 {} {0.130944882857 0.596751967679 0.268698465733} O4 9 1
14 {} {0.358307079102 0.539530534902 0.356872751099} Si3 10 1
7 {} {0.392861975201 0.476363967418 0.398532918474} N1 11 1
14 {} {0.446976478856 0.474704892874 0.356405707384} Si4 12 1
14 {} {0.372644287762 0.422262137908 0.481470288589} Si5 13 1
7 {} {0.343547613424 0.460143962261 0.566842258893} N2 14 1
7 {} {0.467441108798 0.555469886975 0.360301412721} N3 15 1
1 {} {0.201380878251 0.498668279463 0.381031501788} H1 16 1
1 {} {0.220861735661 0.578121847845 0.34669203191} H2 17 1
1 {} {0.254030405191 0.543473401886 0.152178512839} H3 18 1
1 {} {0.259769622711 0.374020572131 0.339638789824} H4 19 1
1 {} {0.296653371485 0.378012305294 0.247063983034} H5 20 1
1 {} {0.238156055212 0.380020824487 0.229089988249} H6 21 1
1 {} {0.108247477372 0.462269672704 0.173832095385} H7 22 1
1 {} {0.119207956046 0.43831736317 0.2860766055} H8 23 1
1 {} {0.157137086376 0.416153886981 0.200258263146} H9 24 1
1 {} {0.172215921338 0.58473409856 0.104125511509} H10 25 1
1 {} {0.102551559003 0.584383172613 0.294736494699} H11 26 1
1 {} {0.374727368421 0.559463779395 0.267042473627} H12 27 1
1 {} {0.35724477627 0.598356932257 0.4180152638} H13 28 1
1 {} {0.471575873231 0.423141670816 0.409828706187} H14 29 1
1 {} {0.449499641984 0.456700640201 0.259792000292} H15 30 1
1 {} {0.341250816827 0.373150541126 0.441039754748} H16 31 1
1 {} {0.412233661426 0.38810957941 0.520494334567} H17 32 1
1 {} {0.311957858851 0.476664117106 0.555715493846} H18 33 1
1 {} {0.359578588805 0.490641861445 0.610725367605} H19 34 1
1 {} {0.49202786271 0.569013401332 0.317015279581} H20 35 1
1 {} {0.472736824272 0.577183329867 0.420794688605} H21 36 1
6 {} {0.647699050276 0.63884569044 0.489985989188} C4 37 1
14 {} {0.608371365944 0.575091658286 0.442915769268} Si6 38 1
14 {} {0.644915490519 0.725386631837 0.445109482317} Si7 39 1
8 {} {0.604981871072 0.58321403706 0.333222048868} O5 40 1
8 {} {0.627605079943 0.499981243803 0.466439131694} O6 41 1
6 {} {0.551901679913 0.581228945481 0.493889002695} C5 42 1
6 {} {0.597299326197 0.775695310086 0.489927058325} C6 43 1
8 {} {0.640534839086 0.714445140416 0.334671035716} O7 44 1
8 {} {0.69252373574 0.766692558562 0.460762752681} O8 45 1
14 {} {0.638071472582 0.422062334475 0.438494965891} Si8 46 1
7 {} {0.592753332791 0.369971185827 0.456796043637} N4 47 1
14 {} {0.573159844395 0.320619606926 0.368066136254} Si9 48 1
14 {} {0.567927069946 0.366515548287 0.562929791051} Si10 49 1
7 {} {0.603439817561 0.385433916202 0.64991394639} N5 50 1
7 {} {0.608040795383 0.257947883889 0.33062301741} N6 51 1
1 {} {0.643172693873 0.640094122108 0.562996806833} H22 52 1
1 {} {0.681716236776 0.620086208975 0.477588803617} H23 53 1
1 {} {0.617619500385 0.625208353324 0.310786564918} H24 54 1
1 {} {0.55166291613 0.571693154527 0.56602441002} H25 55 1
1 {} {0.531126991934 0.542866466856 0.461905942909} H26 56 1
1 {} {0.53669288825 0.630616233511 0.481251587139} H27 57 1
1 {} {0.596527237538 0.826109049524 0.460505886866} H28 58 1
1 {} {0.599341246656 0.781235227228 0.562868607436} H29 59 1
1 {} {0.565217846159 0.751564968885 0.474750540974} H30 60 1
1 {} {0.648590714463 0.75180169994 0.296685013467} H31 61 1
1 {} {0.692843930889 0.801648248233 0.505436504337} H32 62 1
1 {} {0.64956934686 0.417114855961 0.341832094507} H33 63 1
1 {} {0.677265514196 0.401822657612 0.4934183874} H34 64 1
1 {} {0.531410341935 0.288781215954 0.401088360484} H35 65 1
1 {} {0.564996777885 0.36356561806 0.288711587207} H36 66 1
1 {} {0.530776301394 0.415985709921 0.569716082037} H37 67 1
1 {} {0.550858999648 0.297117188435 0.574907512956} H38 68 1
1 {} {0.609731932529 0.433851708821 0.665038500997} H39 69 1
1 {} {0.630182800245 0.356314873799 0.663230387722} H40 70 1
1 {} {0.632750977302 0.269079535339 0.286468455236} H41 71 1
1 {} {0.617650163808 0.220082365117 0.371928856144} 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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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