iterations/neb0_image03_iter55.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_image03
@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 {} {0.208221533014 0.52812906123 0.313753747033} C1 1 1
14 {} {0.262144734475 0.49050789236 0.272336821191} Si1 2 1
14 {} {0.161587273801 0.536479664176 0.233115657217} Si2 3 1
8 {} {0.273823385921 0.520485843251 0.172587304862} O1 4 1
8 {} {0.301849798456 0.511691698563 0.341751541522} O2 5 1
6 {} {0.259468636236 0.397299359296 0.266508663662} C2 6 1
6 {} {0.129528149602 0.457208376899 0.215279467653} C3 7 1
8 {} {0.1858074279 0.562843432613 0.138878570844} O3 8 1
8 {} {0.126498989256 0.597488556869 0.26218900719} O4 9 1
14 {} {0.353541906479 0.540510679016 0.34898805569} Si3 10 1
7 {} {0.38779505951 0.477484325533 0.390717052295} N1 11 1
14 {} {0.441306414469 0.474860485966 0.346562988538} Si4 12 1
14 {} {0.36763014463 0.423583987054 0.472847482095} Si5 13 1
7 {} {0.338283662212 0.460300657473 0.558625868125} N2 14 1
7 {} {0.461312723453 0.555915034803 0.348524794319} N3 15 1
1 {} {0.196586369639 0.500050245831 0.372462480744} H1 16 1
1 {} {0.216269935749 0.579102882053 0.337230829785} H2 17 1
1 {} {0.248955548615 0.54400319725 0.143097654562} H3 18 1
1 {} {0.2540736301 0.373794244523 0.332034809931} H4 19 1
1 {} {0.291137306813 0.377874741715 0.239724088604} H5 20 1
1 {} {0.23271702858 0.380908805089 0.22139888981} H6 21 1
1 {} {0.103222466285 0.464051285637 0.165166404587} H7 22 1
1 {} {0.113727383106 0.440067193302 0.277474788638} H8 23 1
1 {} {0.151513697519 0.41678203684 0.191959695549} H9 24 1
1 {} {0.166946407375 0.586039718213 0.0962927826724} H10 25 1
1 {} {0.0978156114365 0.584459013271 0.286837497118} H11 26 1
1 {} {0.370075594245 0.561549430892 0.26026168264} H12 27 1
1 {} {0.351925952946 0.599335165492 0.411098746118} H13 28 1
1 {} {0.466397275115 0.42408368389 0.399266778852} H14 29 1
1 {} {0.44339379022 0.45527163093 0.250064742311} H15 30 1
1 {} {0.336325319874 0.373820490427 0.432469215456} H16 31 1
1 {} {0.407303007394 0.388614559468 0.511972298512} H17 32 1
1 {} {0.306620066922 0.476920484522 0.546610025896} H18 33 1
1 {} {0.353744371587 0.49180434508 0.601709343074} H19 34 1
1 {} {0.487216262168 0.568656300453 0.307761317478} H20 35 1
1 {} {0.465047658386 0.578708296863 0.408375748392} H21 36 1
6 {} {0.6537080405 0.638522486568 0.49818669725} C4 37 1
14 {} {0.613996440477 0.575083530887 0.452249559356} Si6 38 1
14 {} {0.650596553172 0.725310914215 0.453065070998} Si7 39 1
8 {} {0.608477588333 0.583436582179 0.343132714726} O5 40 1
8 {} {0.634340116062 0.499937594152 0.475481953707} O6 41 1
6 {} {0.558085502176 0.579719572317 0.505524202247} C5 42 1
6 {} {0.602586852218 0.775169207011 0.497471926567} C6 43 1
8 {} {0.647625107503 0.71322603857 0.34240159398} O7 44 1
8 {} {0.697802957796 0.767223996137 0.469197388155} O8 45 1
14 {} {0.643357777415 0.421297044214 0.446629910934} Si8 46 1
7 {} {0.598131266993 0.370301926291 0.467689987143} N4 47 1
14 {} {0.578049420406 0.319698336801 0.374968405944} Si9 48 1
14 {} {0.572162639106 0.364456091088 0.568680428118} Si10 49 1
7 {} {0.608372201814 0.384966989071 0.657351070549} N5 50 1
7 {} {0.612044683929 0.256838375757 0.337934145} N6 51 1
1 {} {0.64913450319 0.639821765606 0.571185958127} H22 52 1
1 {} {0.687971019706 0.620941817778 0.485735531013} H23 53 1
1 {} {0.62213524649 0.623615144303 0.319183434208} H24 54 1
1 {} {0.557947260057 0.572374061737 0.577958473244} H25 55 1
1 {} {0.537733569145 0.540165559701 0.474826021004} H26 56 1
1 {} {0.541976516486 0.628439774098 0.490879425328} H27 57 1
1 {} {0.601524374106 0.825586637524 0.468332505613} H28 58 1
1 {} {0.604719342813 0.780814602691 0.570408749069} H29 59 1
1 {} {0.570383416147 0.751044287133 0.483048502575} H30 60 1
1 {} {0.65403538875 0.750947952484 0.304181357073} H31 61 1
1 {} {0.697848170782 0.802102069962 0.514465835788} H32 62 1
1 {} {0.654501113653 0.416420104827 0.351251276647} H33 63 1
1 {} {0.682640098914 0.401081082515 0.502818584606} H34 64 1
1 {} {0.53621873086 0.289140327701 0.410409280614} H35 65 1
1 {} {0.56984626327 0.363406520352 0.29797399603} H36 66 1
1 {} {0.535070311049 0.413699307826 0.579932399035} H37 67 1
1 {} {0.556492699745 0.295360965367 0.584078424955} H38 68 1
1 {} {0.61416765296 0.434587484094 0.673867818709} H39 69 1
1 {} {0.635999681674 0.354768889278 0.672627905954} H40 70 1
1 {} {0.636731122115 0.268388968931 0.293282685755} H41 71 1
1 {} {0.621449871145 0.218719791268 0.377457997987} 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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@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