iterations/neb0_image07_iter73.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_image07
@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 {} {0.220142165999 0.525862758269 0.334988369298} C1 1 1
14 {} {0.272994651603 0.488057652975 0.292777502547} Si1 2 1
14 {} {0.173901275263 0.534792323484 0.254784574549} Si2 3 1
8 {} {0.286900726655 0.519713760989 0.194943511622} O1 4 1
8 {} {0.309507736068 0.511540369576 0.368658557078} O2 5 1
6 {} {0.272933747745 0.395234843436 0.287405308579} C2 6 1
6 {} {0.142766101324 0.454735816395 0.236628939826} C3 7 1
8 {} {0.19843887963 0.561608613582 0.160638501643} O3 8 1
8 {} {0.138166487066 0.595167609935 0.282902729941} O4 9 1
14 {} {0.362095507685 0.536589859982 0.369397216229} Si3 10 1
7 {} {0.394738640296 0.468695965033 0.405717897854} N1 11 1
14 {} {0.446877754404 0.470343547904 0.351004209511} Si4 12 1
14 {} {0.378900615068 0.41843929487 0.494202565963} Si5 13 1
7 {} {0.351302790899 0.459280585117 0.579062126926} N2 14 1
7 {} {0.459449413069 0.552574586957 0.332597786351} N3 15 1
1 {} {0.209240676962 0.497357464772 0.393985906208} H1 16 1
1 {} {0.22915248691 0.576380289678 0.358827007355} H2 17 1
1 {} {0.262177047292 0.541873020323 0.164385963295} H3 18 1
1 {} {0.267767535148 0.37237201139 0.353204397449} H4 19 1
1 {} {0.3047464655 0.376520457237 0.260856890174} H5 20 1
1 {} {0.246431052631 0.37806191541 0.242627019317} H6 21 1
1 {} {0.116178800702 0.460741363799 0.186515655144} H7 22 1
1 {} {0.127274155189 0.437343247819 0.299285005458} H8 23 1
1 {} {0.165240929594 0.4146469738 0.213468461537} H9 24 1
1 {} {0.179960260105 0.583728380937 0.117385501978} H10 25 1
1 {} {0.110258721064 0.581767499498 0.309020303416} H11 26 1
1 {} {0.375235640856 0.556550186521 0.277452281387} H12 27 1
1 {} {0.366131699437 0.594368867786 0.430039667663} H13 28 1
1 {} {0.480120277529 0.438132201082 0.407514990344} H14 29 1
1 {} {0.449293551767 0.437882269147 0.265228903312} H15 30 1
1 {} {0.347741804619 0.367442782196 0.459118157571} H16 31 1
1 {} {0.419787453886 0.38761385065 0.531427570548} H17 32 1
1 {} {0.319275341684 0.474668062863 0.568837083859} H18 33 1
1 {} {0.368108278653 0.488342058764 0.623260153651} H19 34 1
1 {} {0.486473689595 0.572184571329 0.319220152186} H20 35 1
1 {} {0.4450793117 0.583991749716 0.372833137402} H21 36 1
6 {} {0.648756912545 0.645990812675 0.477855026823} C4 37 1
14 {} {0.609387196461 0.577463467355 0.439942404218} Si6 38 1
14 {} {0.639320435799 0.7300722243 0.430431638505} Si7 39 1
8 {} {0.593080898076 0.587166649407 0.335016637142} O5 40 1
8 {} {0.627739930466 0.500179299117 0.452425547893} O6 41 1
6 {} {0.557813351704 0.582016306958 0.509503414488} C5 42 1
6 {} {0.590588551011 0.775612126208 0.476710690232} C6 43 1
8 {} {0.634209319505 0.716060254493 0.321866119222} O7 44 1
8 {} {0.684498193609 0.774606055925 0.443906797902} O8 45 1
14 {} {0.632185577538 0.421358616979 0.426527470908} Si8 46 1
7 {} {0.584702073386 0.372517673087 0.442529877173} N4 47 1
14 {} {0.565842569263 0.323212986682 0.356789047419} Si9 48 1
14 {} {0.560715896009 0.368407504172 0.551485040451} Si10 49 1
7 {} {0.596509391446 0.38623407505 0.637219479503} N5 50 1
7 {} {0.599478426669 0.259689774891 0.317123795631} N6 51 1
1 {} {0.643759263596 0.645215760625 0.550675716215} H22 52 1
1 {} {0.683294670658 0.630170603785 0.468061145739} H23 53 1
1 {} {0.60597710872 0.625379893193 0.303306388537} H24 54 1
1 {} {0.562867330064 0.587447775898 0.578547589363} H25 55 1
1 {} {0.544013102764 0.534300137383 0.501479086427} H26 56 1
1 {} {0.534765077499 0.619117292136 0.488641007551} H27 57 1
1 {} {0.589486251235 0.825698573937 0.446815989558} H28 58 1
1 {} {0.59179711964 0.782201838115 0.549404870007} H29 59 1
1 {} {0.558740431072 0.751506211784 0.461007737682} H30 60 1
1 {} {0.64007832021 0.75354987953 0.282541564648} H31 61 1
1 {} {0.685582779908 0.806898417269 0.492695093762} H32 62 1
1 {} {0.641813443431 0.417179308032 0.328313686298} H33 63 1
1 {} {0.670352741559 0.399015980031 0.479706268809} H34 64 1
1 {} {0.52367518482 0.290655918851 0.388404824081} H35 65 1
1 {} {0.556731890158 0.365473889299 0.275592907187} H36 66 1
1 {} {0.523760457442 0.416588728511 0.559937496466} H37 67 1
1 {} {0.543358100498 0.298086965626 0.561485059626} H38 68 1
1 {} {0.601669545245 0.434425228995 0.653255274228} H39 69 1
1 {} {0.623391962746 0.357867040327 0.650829596518} H40 70 1
1 {} {0.624202989477 0.270493045284 0.272403269019} H41 71 1
1 {} {0.608739679372 0.220835758281 0.357166446598} H42 72 1
@end
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Constraints string {a b c A B G}
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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
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@Columns Bond
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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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