iterations/neb0_image01_iter53.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_image01
@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 {} {0.202626840283 0.529261451159 0.305303809252} C1 1 1
14 {} {0.256445092946 0.491865425203 0.263530511926} Si1 2 1
14 {} {0.155876047201 0.53755314803 0.224536649183} Si2 3 1
8 {} {0.268834964044 0.52434969846 0.165295126496} O1 4 1
8 {} {0.296709944236 0.511959861072 0.333971379341} O2 5 1
6 {} {0.254349928732 0.398700412433 0.256998110105} C2 6 1
6 {} {0.124171634214 0.458046264267 0.2069695658} C3 7 1
8 {} {0.180194930323 0.563183806586 0.129986648131} O3 8 1
8 {} {0.120704770796 0.598571541079 0.252567588847} O4 9 1
14 {} {0.348014934869 0.541325567231 0.339833826306} Si3 10 1
7 {} {0.382851982824 0.478761748288 0.381854659807} N1 11 1
14 {} {0.437248059692 0.476823718078 0.340923731436} Si4 12 1
14 {} {0.362383105101 0.424298814534 0.464235887398} Si5 13 1
7 {} {0.332967910498 0.46174100975 0.549645138978} N2 14 1
7 {} {0.459421450637 0.556345364695 0.347326129371} N3 15 1
1 {} {0.190913050193 0.500829716815 0.363817695959} H1 16 1
1 {} {0.210538342463 0.580150559982 0.329172728508} H2 17 1
1 {} {0.243535078119 0.545410847511 0.134862054389} H3 18 1
1 {} {0.24915409249 0.375570917383 0.322732463997} H4 19 1
1 {} {0.286059957206 0.379526433229 0.23029899282} H5 20 1
1 {} {0.227560000949 0.381800999539 0.212238926579} H6 21 1
1 {} {0.0977113967682 0.464504947843 0.156881208176} H7 22 1
1 {} {0.108540781926 0.440545946608 0.269166875471} H8 23 1
1 {} {0.146401572408 0.417998744456 0.18339245256} H9 24 1
1 {} {0.161662532599 0.586772271628 0.0872708011036} H10 25 1
1 {} {0.0921736781316 0.585947208777 0.277955252851} H11 26 1
1 {} {0.364501379469 0.561636260016 0.250267314961} H12 27 1
1 {} {0.34663709627 0.600096211217 0.400859916834} H13 28 1
1 {} {0.461019911285 0.424015333472 0.393016002772} H14 29 1
1 {} {0.43916243272 0.459566567783 0.244197997788} H15 30 1
1 {} {0.330972892991 0.375162626519 0.423647159667} H16 31 1
1 {} {0.401872660237 0.389888191874 0.503404426948} H17 32 1
1 {} {0.30137009782 0.478102517565 0.538305815491} H18 33 1
1 {} {0.348790886429 0.492605593505 0.593439740448} H19 34 1
1 {} {0.482143822006 0.571459481896 0.301017157294} H20 35 1
1 {} {0.465323286803 0.578795103304 0.40684810295} H21 36 1
6 {} {0.657709572211 0.637093185124 0.50703208518} C4 37 1
14 {} {0.618249818167 0.572965697735 0.45961081291} Si6 38 1
14 {} {0.655356978024 0.723621080162 0.461867978442} Si7 39 1
8 {} {0.616039812954 0.580995815356 0.349886349788} O5 40 1
8 {} {0.63837323116 0.49838351732 0.484092601684} O6 41 1
6 {} {0.561019708108 0.578824120747 0.508679952574} C5 42 1
6 {} {0.607678154897 0.774033850314 0.506555561241} C6 43 1
8 {} {0.652042866611 0.712301200125 0.351368122426} O7 44 1
8 {} {0.702710367622 0.765687927973 0.477497221357} O8 45 1
14 {} {0.648643557932 0.420431054535 0.456036315751} Si8 46 1
7 {} {0.603197049 0.36829991172 0.47375076882} N4 47 1
14 {} {0.583552466742 0.319158535451 0.385134992573} Si9 48 1
14 {} {0.578462374232 0.364322166288 0.580093899136} Si10 49 1
7 {} {0.613529458037 0.383359856692 0.667366313429} N5 50 1
7 {} {0.61837673594 0.256390441741 0.347608564347} N6 51 1
1 {} {0.653778552745 0.638570982715 0.580173015271} H22 52 1
1 {} {0.691801108277 0.618612292597 0.494217650145} H23 53 1
1 {} {0.628254555783 0.623257675865 0.327687209157} H24 54 1
1 {} {0.560840169135 0.569240140268 0.580891216202} H25 55 1
1 {} {0.538969858624 0.541753887063 0.477033289918} H26 56 1
1 {} {0.546414028818 0.628635999963 0.497404111036} H27 57 1
1 {} {0.606868597663 0.82449515333 0.47739077976} H28 58 1
1 {} {0.609909407306 0.779483193548 0.579524205616} H29 59 1
1 {} {0.575517187395 0.749940604705 0.49188742952} H30 60 1
1 {} {0.659443770543 0.74999919248 0.313430567055} H31 61 1
1 {} {0.703142468911 0.800136808133 0.522880590667} H32 62 1
1 {} {0.660115073228 0.415307073899 0.359224594846} H33 63 1
1 {} {0.687820163927 0.39970921427 0.510861747077} H34 64 1
1 {} {0.541700041204 0.287376245445 0.418021318306} H35 65 1
1 {} {0.57540162674 0.361902809417 0.305521469236} H36 66 1
1 {} {0.540975680902 0.413210645011 0.586565288979} H37 67 1
1 {} {0.561647511456 0.294633642123 0.591573735386} H38 68 1
1 {} {0.620071264808 0.432144401005 0.681527284653} H39 69 1
1 {} {0.640671192498 0.354558509124 0.680442342341} H40 70 1
1 {} {0.64279997066 0.267211313477 0.302958915848} H41 71 1
1 {} {0.627746933819 0.21808060977 0.388238038234} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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