iterations/neb0_image09_iter68.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_image09
@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 {} {0.2250010438 0.524361145701 0.344771522486} C1 1 1
14 {} {0.277714694605 0.486439314289 0.304122448175} Si1 2 1
14 {} {0.178946009295 0.53387082723 0.26385316661} Si2 3 1
8 {} {0.291874972654 0.517702926082 0.206584112888} O1 4 1
8 {} {0.316375224278 0.512549275205 0.37660484355} O2 5 1
6 {} {0.278647260888 0.394541407922 0.297386109556} C2 6 1
6 {} {0.148286510289 0.453523182597 0.245684926131} C3 7 1
8 {} {0.204060983898 0.560763136581 0.170423344741} O3 8 1
8 {} {0.142998747628 0.594403350654 0.291452453445} O4 9 1
14 {} {0.36848594224 0.537885328927 0.38027418052} Si3 10 1
7 {} {0.397387375813 0.465964020194 0.403440485426} N1 11 1
14 {} {0.449100150337 0.47119329177 0.337394474625} Si4 12 1
14 {} {0.38223848254 0.413867482138 0.503189684646} Si5 13 1
7 {} {0.356573662581 0.460265157853 0.588162668703} N2 14 1
7 {} {0.444702783293 0.539590244956 0.322653469169} N3 15 1
1 {} {0.214190194661 0.496123201373 0.403905168962} H1 16 1
1 {} {0.234469747243 0.574888825381 0.367731637254} H2 17 1
1 {} {0.268572501859 0.541160673228 0.17450393414} H3 18 1
1 {} {0.273682217162 0.371188954002 0.362549806898} H4 19 1
1 {} {0.310520967046 0.376237865513 0.270843398871} H5 20 1
1 {} {0.252615776302 0.376449372561 0.252537106839} H6 21 1
1 {} {0.121708614991 0.458973993226 0.195527862774} H7 22 1
1 {} {0.133150948345 0.436221952822 0.308630165925} H8 23 1
1 {} {0.17112738983 0.413736520735 0.222939976662} H9 24 1
1 {} {0.186024935533 0.583002358431 0.126547104166} H10 25 1
1 {} {0.115735505453 0.580866699324 0.319242231903} H11 26 1
1 {} {0.3797401507 0.569584555018 0.275050460038} H12 27 1
1 {} {0.372698037919 0.589261724296 0.437655852338} H13 28 1
1 {} {0.478366754087 0.447577922125 0.392662164986} H14 29 1
1 {} {0.44784271164 0.426920637142 0.270372256617} H15 30 1
1 {} {0.351509717027 0.361321986548 0.473507263977} H16 31 1
1 {} {0.426203271375 0.3870960871 0.538598892845} H17 32 1
1 {} {0.323343712849 0.472909557471 0.578366913968} H18 33 1
1 {} {0.375996364613 0.486353620642 0.632388280608} H19 34 1
1 {} {0.461471217454 0.564777598146 0.305528177941} H20 35 1
1 {} {0.40581830279 0.585730848285 0.337581296796} H21 36 1
6 {} {0.650896632474 0.658444565013 0.470066309038} C4 37 1
14 {} {0.611479406497 0.578961429155 0.446135057436} Si6 38 1
14 {} {0.63474541993 0.737796837196 0.41933709137} Si7 39 1
8 {} {0.589518943637 0.591742102345 0.346740545522} O5 40 1
8 {} {0.627738856183 0.499615442733 0.437215492514} O6 41 1
6 {} {0.565327497175 0.580734119852 0.528401290255} C5 42 1
6 {} {0.58644259679 0.774867074645 0.467227077345} C6 43 1
8 {} {0.631183422142 0.716627500437 0.312023004262} O7 44 1
8 {} {0.678093545153 0.779017007623 0.432991321459} O8 45 1
14 {} {0.628155219759 0.419270480834 0.416648837298} Si8 46 1
7 {} {0.578567579308 0.374648790089 0.434480925382} N4 47 1
14 {} {0.56026659994 0.324698850227 0.347936863637} Si9 48 1
14 {} {0.556362199105 0.369630604782 0.543042562934} Si10 49 1
7 {} {0.592594788357 0.385396170744 0.629017491931} N5 50 1
7 {} {0.593877690457 0.261751054338 0.308911864465} N6 51 1
1 {} {0.645087240633 0.649352398554 0.543172970531} H22 52 1
1 {} {0.685548797557 0.635888957276 0.456555248754} H23 53 1
1 {} {0.596828946223 0.623187106934 0.306225966934} H24 54 1
1 {} {0.568477597808 0.594690308253 0.576973726321} H25 55 1
1 {} {0.565436891856 0.541398522208 0.53031434005} H26 56 1
1 {} {0.543766078166 0.604001208525 0.509604981376} H27 57 1
1 {} {0.585559761572 0.823722628095 0.436572262797} H28 58 1
1 {} {0.586818420541 0.781909554828 0.53932642779} H29 59 1
1 {} {0.555762957432 0.74951204394 0.450350666256} H30 60 1
1 {} {0.634141576367 0.754719971642 0.274158877141} H31 61 1
1 {} {0.68082042786 0.811750454742 0.482097071235} H32 62 1
1 {} {0.636117090572 0.417231387214 0.318574523301} H33 63 1
1 {} {0.665985209088 0.395519213003 0.469569913643} H34 64 1
1 {} {0.51905277826 0.292794931384 0.379890394825} H35 65 1
1 {} {0.550919667832 0.366894152452 0.267440589477} H36 66 1
1 {} {0.519939805644 0.417212046309 0.555685114223} H37 67 1
1 {} {0.53831558654 0.29979547225 0.5515587857} H38 68 1
1 {} {0.59666399468 0.434593854068 0.646333640263} H39 69 1
1 {} {0.619406884318 0.358592890244 0.642276899041} H40 70 1
1 {} {0.618000932355 0.271843309684 0.263209139861} H41 71 1
1 {} {0.602593949367 0.222185623471 0.347072894542} 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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Atom2 reference AsymmetricAtom
Key int 0
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
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@data
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