iterations/neb0_image08_iter70.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_image08
@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 {} {0.225497834142 0.524547848054 0.345137082811} C1 1 1
14 {} {0.278005305667 0.486804912394 0.303755771515} Si1 2 1
14 {} {0.17992968245 0.533824952967 0.265210324135} Si2 3 1
8 {} {0.292830370963 0.516922059359 0.205369846276} O1 4 1
8 {} {0.310530180076 0.513186381882 0.385858219638} O2 5 1
6 {} {0.279473615644 0.393802317548 0.298438091528} C2 6 1
6 {} {0.149329181971 0.453525617772 0.246939399689} C3 7 1
8 {} {0.205101892575 0.561271642065 0.172141357573} O3 8 1
8 {} {0.144407825661 0.593983118389 0.294130187159} O4 9 1
14 {} {0.36366224235 0.533782796541 0.379050126515} Si3 10 1
7 {} {0.39438056459 0.460931208507 0.40480098616} N1 11 1
14 {} {0.443010456147 0.468505791627 0.334857856921} Si4 12 1
14 {} {0.383256624772 0.414663584237 0.502849939786} Si5 13 1
7 {} {0.357827273365 0.4575687017 0.588426514132} N2 14 1
7 {} {0.435596904834 0.55556670286 0.296965448472} N3 15 1
1 {} {0.215616125866 0.496063286203 0.404793903235} H1 16 1
1 {} {0.236001401997 0.5744837309 0.368812170131} H2 17 1
1 {} {0.268879532933 0.540756467307 0.174664415253} H3 18 1
1 {} {0.274253073126 0.3707505802 0.36416644303} H4 19 1
1 {} {0.311352263158 0.37516633103 0.271895918776} H5 20 1
1 {} {0.253050254759 0.37639833712 0.253293547145} H6 21 1
1 {} {0.122808077465 0.459626350188 0.197033372457} H7 22 1
1 {} {0.133961038722 0.436654687844 0.309852461776} H8 23 1
1 {} {0.171656307556 0.413244555253 0.224157982368} H9 24 1
1 {} {0.186486726825 0.582819716569 0.128087887361} H10 25 1
1 {} {0.116665880642 0.579654680168 0.320510981889} H11 26 1
1 {} {0.36843258511 0.55274415869 0.283436680653} H12 27 1
1 {} {0.373472468347 0.589287800271 0.438520050604} H13 28 1
1 {} {0.482207409811 0.459094066102 0.390328567125} H14 29 1
1 {} {0.4457486502 0.412504061364 0.263450860634} H15 30 1
1 {} {0.352473976072 0.361227741376 0.477663811886} H16 31 1
1 {} {0.425174815251 0.387264681378 0.540614332308} H17 32 1
1 {} {0.325763777286 0.473722545988 0.581395870302} H18 33 1
1 {} {0.37441896598 0.486462536064 0.633433397587} H19 34 1
1 {} {0.465210016809 0.578738964729 0.315190142534} H20 35 1
1 {} {0.412420950398 0.583691901021 0.302868075191} H21 36 1
6 {} {0.655886881938 0.65020766323 0.467947570958} C4 37 1
14 {} {0.613314004439 0.578983064542 0.441421118086} Si6 38 1
14 {} {0.637909146701 0.733313750449 0.419187042108} Si7 39 1
8 {} {0.583347172811 0.593143830317 0.348628050031} O5 40 1
8 {} {0.631865437845 0.500883164292 0.441196652134} O6 41 1
6 {} {0.570184508387 0.580799170458 0.534643027448} C5 42 1
6 {} {0.585930190939 0.774690858515 0.465132862006} C6 43 1
8 {} {0.630390643764 0.718729991253 0.311234890575} O7 44 1
8 {} {0.67899266379 0.786188218205 0.429376621794} O8 45 1
14 {} {0.628126196199 0.421938027483 0.41614113888} Si8 46 1
7 {} {0.578671250506 0.375657664014 0.432906242575} N4 47 1
14 {} {0.559022752352 0.325272799467 0.347138367478} Si9 48 1
14 {} {0.555438913056 0.368747246161 0.542375726633} Si10 49 1
7 {} {0.591767500544 0.385940180764 0.627545058121} N5 50 1
7 {} {0.592563598918 0.261228322831 0.30650603725} N6 51 1
1 {} {0.65006864136 0.651412985114 0.540547795284} H22 52 1
1 {} {0.691755122487 0.645992985886 0.466565952201} H23 53 1
1 {} {0.594131556799 0.623188320105 0.302460613127} H24 54 1
1 {} {0.580580040678 0.606351100214 0.590339635371} H25 55 1
1 {} {0.565446008492 0.529703802502 0.558277784648} H26 56 1
1 {} {0.540051984346 0.59624176309 0.508104742106} H27 57 1
1 {} {0.583791907955 0.824897565617 0.435207752381} H28 58 1
1 {} {0.585737175872 0.782725025752 0.537500393566} H29 59 1
1 {} {0.553889253965 0.751032578163 0.44891923308} H30 60 1
1 {} {0.633055500199 0.755361701795 0.269122423874} H31 61 1
1 {} {0.680392822484 0.813528436432 0.482950369662} H32 62 1
1 {} {0.635121432302 0.415957528072 0.31747308438} H33 63 1
1 {} {0.665172642405 0.39519950897 0.468402853785} H34 64 1
1 {} {0.51725982798 0.291576066188 0.378255902904} H35 65 1
1 {} {0.549861752378 0.366728885853 0.265893664194} H36 66 1
1 {} {0.518908891055 0.417577883351 0.556752273154} H37 67 1
1 {} {0.537020971867 0.298821532794 0.55081643618} H38 68 1
1 {} {0.595382326801 0.434049169853 0.64427810136} H39 69 1
1 {} {0.618971624417 0.359056664238 0.642158727337} H40 70 1
1 {} {0.617118748458 0.271746821786 0.260973341724} H41 71 1
1 {} {0.601654543954 0.221183870534 0.345324463679} 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}}}
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@data
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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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Type string atom
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@data
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