iterations/neb0_image06_iter24.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 {} {0.215628724281 0.526779060878 0.326834286924} C1 1 1
14 {} {0.269553111301 0.489787451719 0.285060026058} Si1 2 1
14 {} {0.168938375242 0.535226644148 0.245878898363} Si2 3 1
8 {} {0.282115977637 0.522728105538 0.18715415337} O1 4 1
8 {} {0.309463260445 0.510212398652 0.35594183138} O2 5 1
6 {} {0.267603552458 0.39660067512 0.278111167967} C2 6 1
6 {} {0.13736850281 0.455531292278 0.228107054309} C3 7 1
8 {} {0.193441579042 0.561230812537 0.151686871975} O3 8 1
8 {} {0.133564981142 0.596266973942 0.272915806092} O4 9 1
14 {} {0.360955416724 0.539097910716 0.361067425972} Si3 10 1
7 {} {0.395388332047 0.475856747457 0.402874410931} N1 11 1
14 {} {0.449349222691 0.474019628731 0.360336583757} Si4 12 1
14 {} {0.375261166938 0.421774147017 0.485827910918} Si5 13 1
7 {} {0.346169699851 0.459669673116 0.571166008262} N2 14 1
7 {} {0.469154653498 0.555140051787 0.363263654377} N3 15 1
1 {} {0.204010958314 0.498180236021 0.385314825975} H1 16 1
1 {} {0.223477507279 0.577617671344 0.350981039643} H2 17 1
1 {} {0.25662603807 0.543006757846 0.156470976391} H3 18 1
1 {} {0.262430908249 0.373579396429 0.343925549489} H4 19 1
1 {} {0.299314818002 0.377543175823 0.251339013034} H5 20 1
1 {} {0.240818749908 0.379542030031 0.233407987315} H6 21 1
1 {} {0.110848111915 0.461769806671 0.178071119297} H7 22 1
1 {} {0.121835151541 0.437838926922 0.290328983469} H8 23 1
1 {} {0.15976772667 0.415707503693 0.204520004439} H9 24 1
1 {} {0.174905557897 0.584218679055 0.108424166659} H10 25 1
1 {} {0.105165912519 0.58394455947 0.298979673322} H11 26 1
1 {} {0.377367976177 0.558989433383 0.271266162234} H12 27 1
1 {} {0.359907365345 0.597868991896 0.422267865396} H13 28 1
1 {} {0.474200102842 0.422849672712 0.414004230666} H14 29 1
1 {} {0.452151141472 0.456123819785 0.26386081664} H15 30 1
1 {} {0.343890481459 0.372689796907 0.445354409953} H16 31 1
1 {} {0.414870539125 0.387645319512 0.524788458055} H17 32 1
1 {} {0.314586685886 0.476191259366 0.559994936954} H18 33 1
1 {} {0.362213246606 0.490146151583 0.615016027334} H19 34 1
1 {} {0.494371031643 0.568516008505 0.321372024155} H20 35 1
1 {} {0.474331371021 0.576819869477 0.423790229308} H21 36 1
6 {} {0.645125168754 0.639331388251 0.485745551381} C4 37 1
14 {} {0.606005693201 0.575582695291 0.438683630916} Si6 38 1
14 {} {0.64226459456 0.725789469977 0.440830448941} Si7 39 1
8 {} {0.602383057594 0.583667477349 0.328941172299} O5 40 1
8 {} {0.625021622572 0.500411648013 0.462101076348} O6 41 1
6 {} {0.549853934924 0.581964869452 0.490371500601} C5 42 1
6 {} {0.594636457542 0.776142672264 0.485608805134} C6 43 1
8 {} {0.638068375678 0.71482893717 0.330366125651} O7 44 1
8 {} {0.689808136766 0.767175594667 0.456601311805} O8 45 1
14 {} {0.635429559475 0.422443070185 0.434219371237} Si8 46 1
7 {} {0.590080852147 0.370428742202 0.452567655121} N4 47 1
14 {} {0.570540531749 0.321085531808 0.363816562224} Si9 48 1
14 {} {0.56530663706 0.367041726184 0.558762850625} Si10 49 1
7 {} {0.600681990292 0.385853168344 0.645544729342} N5 50 1
7 {} {0.605490085706 0.258393325288 0.326395684894} N6 51 1
1 {} {0.640487742042 0.640549508351 0.558704787033} H22 52 1
1 {} {0.679110407202 0.620553831871 0.47338468439} H23 53 1
1 {} {0.614992553064 0.625689818367 0.306510616066} H24 54 1
1 {} {0.549261296938 0.572253159861 0.562392842323} H25 55 1
1 {} {0.529607612552 0.543054417472 0.458550791525} H26 56 1
1 {} {0.534216806594 0.630962368976 0.477067304918} H27 57 1
1 {} {0.593874637979 0.826571334819 0.456232605971} H28 58 1
1 {} {0.596695812151 0.781681317795 0.558555683583} H29 59 1
1 {} {0.562544544731 0.752044198648 0.470484334871} H30 60 1
1 {} {0.645952403811 0.752306455275 0.292445495984} H31 61 1
1 {} {0.690167642627 0.802157261785 0.501241444906} H32 62 1
1 {} {0.646923400017 0.417577335013 0.33753191742} H33 63 1
1 {} {0.674629124436 0.402279228997 0.489131373993} H34 64 1
1 {} {0.52878251512 0.289238050365 0.396801056651} H35 65 1
1 {} {0.56235924251 0.364054239956 0.284427415349} H36 66 1
1 {} {0.528184137157 0.416514251123 0.565554264285} H37 67 1
1 {} {0.548190560628 0.297622457964 0.570697580155} H38 68 1
1 {} {0.607124692998 0.434438215776 0.66087296622} H39 69 1
1 {} {0.627649067299 0.356707820095 0.659037583231} H40 70 1
1 {} {0.63013246486 0.269561417125 0.282244338268} H41 71 1
1 {} {0.615046567593 0.220635315175 0.367677944537} 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
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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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