iterations/neb0_image08_iter39.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 {} {0.249004413797 0.521142622475 0.381272021803} C1 1 1
14 {} {0.299266471931 0.481634739853 0.339701404249} Si1 2 1
14 {} {0.205082018497 0.529271634228 0.301277367203} Si2 3 1
8 {} {0.313698239117 0.501640052119 0.235860374589} O1 4 1
8 {} {0.326030003965 0.523872040724 0.423348666763} O2 5 1
6 {} {0.302909432665 0.388089558351 0.338265040392} C2 6 1
6 {} {0.173082100997 0.449913115387 0.284171517721} C3 7 1
8 {} {0.230165459791 0.565189937543 0.213349348788} O3 8 1
8 {} {0.169168348192 0.583415299423 0.339068289746} O4 9 1
14 {} {0.382209578241 0.532836087678 0.401699167097} Si3 10 1
7 {} {0.382108251275 0.427756472844 0.431857451517} N1 11 1
14 {} {0.380539315003 0.397431463763 0.19010872605} Si4 12 1
14 {} {0.398417548938 0.404126558868 0.553788731837} Si5 13 1
7 {} {0.374690323343 0.448652146637 0.647128985261} N2 14 1
7 {} {0.182963912858 0.631685070343 -0.118607804224} N3 15 1
1 {} {0.239537780146 0.492247815968 0.440909410628} H1 16 1
1 {} {0.26199041699 0.571178886952 0.403666242402} H2 17 1
1 {} {0.292367293636 0.536832975508 0.207497140884} H3 18 1
1 {} {0.296661613957 0.362586382355 0.400970301786} H4 19 1
1 {} {0.333931495831 0.366704823864 0.312579905825} H5 20 1
1 {} {0.276207634667 0.37401093595 0.292806145827} H6 21 1
1 {} {0.146585664561 0.458549428892 0.2350857656} H7 22 1
1 {} {0.156764929306 0.435440200849 0.347911696904} H8 23 1
1 {} {0.193319586711 0.406865176081 0.262728501265} H9 24 1
1 {} {0.207087451499 0.580172943362 0.166282397066} H10 25 1
1 {} {0.139606573073 0.56846889564 0.362115405051} H11 26 1
1 {} {0.391559583454 0.546843772105 0.316794504216} H12 27 1
1 {} {0.399966773561 0.58779493047 0.479598508801} H13 28 1
1 {} {0.502981675555 0.539335767766 0.366421604299} H14 29 1
1 {} {0.447820092358 0.274930944933 0.178088569428} H15 30 1
1 {} {0.368569139161 0.340495065373 0.523120124491} H16 31 1
1 {} {0.449650154405 0.381600043547 0.577392293758} H17 32 1
1 {} {0.348650663144 0.472574492338 0.622904385353} H18 33 1
1 {} {0.391525812636 0.486143069879 0.675900421011} H19 34 1
1 {} {0.381194615543 0.519734550031 0.249458700608} H20 35 1
1 {} {0.019748969427 0.663266152573 -0.0588699763598} H21 36 1
6 {} {0.707549390372 0.674385213496 0.431498155288} C4 37 1
14 {} {0.68390645952 0.621966688276 0.487512796178} Si6 38 1
14 {} {0.627394617025 0.747380148398 0.374499086923} Si7 39 1
8 {} {0.528607448199 0.615396081967 0.413938654061} O5 40 1
8 {} {0.63662287619 0.50390094883 0.400722435616} O6 41 1
6 {} {0.712578974366 0.638485193923 0.799201142621} C5 42 1
6 {} {0.563184220978 0.777441428863 0.424956663587} C6 43 1
8 {} {0.612718201606 0.721354732943 0.268249905377} O7 44 1
8 {} {0.66546389472 0.815898433031 0.380757852093} O8 45 1
14 {} {0.609087496135 0.420026849313 0.386209159945} Si8 46 1
7 {} {0.554370622198 0.374413700968 0.38869810716} N4 47 1
14 {} {0.536795473892 0.327021733515 0.315729884067} Si9 48 1
14 {} {0.535369384824 0.368706076137 0.519634258843} Si10 49 1
7 {} {0.573537840327 0.386641500359 0.57786002001} N5 50 1
7 {} {0.566422374434 0.256518738394 0.257805680428} N6 51 1
1 {} {0.63909824777 0.653073933469 0.483575127823} H22 52 1
1 {} {0.748409233863 0.695014385876 0.450552723479} H23 53 1
1 {} {0.550810336285 0.610997128551 0.275312200081} H24 54 1
1 {} {0.684356596422 0.71728716942 0.897746193512} H25 55 1
1 {} {0.884657249965 0.396450556368 0.857167812636} H26 56 1
1 {} {0.583659797953 0.533361693541 0.568051136058} H27 57 1
1 {} {0.559873504468 0.829713310416 0.394587898322} H28 58 1
1 {} {0.562594698289 0.788529953499 0.498135227791} H29 59 1
1 {} {0.528389166169 0.759156291437 0.410575181975} H30 60 1
1 {} {0.608424142587 0.757605614331 0.221505148693} H31 61 1
1 {} {0.658543945962 0.828300910487 0.44908029333} H32 62 1
1 {} {0.611593240043 0.418462595015 0.274329235113} H33 63 1
1 {} {0.646860597039 0.398699603706 0.437206609757} H34 64 1
1 {} {0.493708490107 0.294368856388 0.343247903872} H35 65 1
1 {} {0.525964271925 0.371527749491 0.234323154842} H36 66 1
1 {} {0.502162928137 0.422146636202 0.564896893598} H37 67 1
1 {} {0.51240329026 0.296374185581 0.516219571384} H38 68 1
1 {} {0.569923538325 0.435092412218 0.608873260035} H39 69 1
1 {} {0.601532014644 0.361714299538 0.614164043362} H40 70 1
1 {} {0.590768655472 0.275337426033 0.220835321395} H41 71 1
1 {} {0.575271256957 0.222116653545 0.296497707733} 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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Atom2 reference AsymmetricAtom
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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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Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
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@data
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