iterations/neb0_image09_iter44.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 {} {0.227242077039 0.524732396275 0.346012115916} C1 1 1
14 {} {0.280415320232 0.487461742964 0.304084213281} Si1 2 1
14 {} {0.181017566814 0.533089719045 0.265438511765} Si2 3 1
8 {} {0.293835718696 0.518930153904 0.205754211899} O1 4 1
8 {} {0.31751716923 0.511603299124 0.378626054567} O2 5 1
6 {} {0.279855840468 0.394260473242 0.29823868949} C2 6 1
6 {} {0.149638136771 0.453302519738 0.247680180707} C3 7 1
8 {} {0.205658208127 0.560409209038 0.172033198248} O3 8 1
8 {} {0.145575131357 0.593420453608 0.293449177211} O4 9 1
14 {} {0.369625187239 0.536305201459 0.378008145385} Si3 10 1
7 {} {0.399100464606 0.465943697582 0.415954917826} N1 11 1
14 {} {0.442425485649 0.457933259274 0.340484173275} Si4 12 1
14 {} {0.384736703632 0.416913570793 0.507643413395} Si5 13 1
7 {} {0.35758234974 0.456453288477 0.593442422459} N2 14 1
7 {} {0.426639032257 0.566806781014 0.294749948768} N3 15 1
1 {} {0.216267498238 0.495979052088 0.404751993545} H1 16 1
1 {} {0.235983105815 0.575318373901 0.370155818693} H2 17 1
1 {} {0.268784303354 0.540849198728 0.175492917347} H3 18 1
1 {} {0.274598044049 0.371022931363 0.363779966664} H4 19 1
1 {} {0.311526909424 0.374999127283 0.271621674606} H5 20 1
1 {} {0.253120529817 0.377405289914 0.253481978977} H6 21 1
1 {} {0.123088367496 0.459729090812 0.197730333915} H7 22 1
1 {} {0.134047965077 0.43597699512 0.310083221666} H8 23 1
1 {} {0.171858078985 0.413168985347 0.224358432234} H9 24 1
1 {} {0.186727512826 0.582414324553 0.128295832213} H10 25 1
1 {} {0.117241930757 0.580630985936 0.319690469359} H11 26 1
1 {} {0.384593542842 0.555172635689 0.287874189949} H12 27 1
1 {} {0.373039962901 0.59513515995 0.441891922795} H13 28 1
1 {} {0.483931864051 0.442441681114 0.414027794358} H14 29 1
1 {} {0.457326952433 0.422440887205 0.25826725957} H15 30 1
1 {} {0.35373878408 0.364636376399 0.469633752214} H16 31 1
1 {} {0.426814511304 0.384895900224 0.544202807268} H17 32 1
1 {} {0.326254764743 0.474279888732 0.581233057395} H18 33 1
1 {} {0.373843965653 0.488292074358 0.635825891819} H19 34 1
1 {} {0.477117248999 0.562464262333 0.312966602843} H20 35 1
1 {} {0.398079669864 0.591252209007 0.349693286984} H21 36 1
6 {} {0.651643284435 0.646898464518 0.466429360641} C4 37 1
14 {} {0.615035590034 0.585226513035 0.437267913494} Si6 38 1
14 {} {0.634002602525 0.730943090295 0.419231179569} Si7 39 1
8 {} {0.584749279796 0.590089650822 0.335595734914} O5 40 1
8 {} {0.621101909454 0.502768779275 0.441085978761} O6 41 1
6 {} {0.570964048752 0.591631122456 0.532757453104} C5 42 1
6 {} {0.583051846152 0.77708050969 0.465560426662} C6 43 1
8 {} {0.626781749772 0.717294940446 0.309973336439} O7 44 1
8 {} {0.679499127061 0.777286141278 0.43272586007} O8 45 1
14 {} {0.624793692944 0.423147391492 0.415121481343} Si8 46 1
7 {} {0.578033320676 0.372816392332 0.432963444837} N4 47 1
14 {} {0.558832021682 0.322871735271 0.345003156361} Si9 48 1
14 {} {0.554671122984 0.368077999024 0.542260366576} Si10 49 1
7 {} {0.590602611745 0.387008246657 0.625435637603} N5 50 1
7 {} {0.593190073039 0.260274772223 0.305809877549} N6 51 1
1 {} {0.634778115765 0.643783588467 0.534972463778} H22 52 1
1 {} {0.687195303944 0.635551022589 0.460220351071} H23 53 1
1 {} {0.597421363795 0.624458296496 0.291077178597} H24 54 1
1 {} {0.567210253362 0.599497794873 0.611155081756} H25 55 1
1 {} {0.58560227092 0.518699692347 0.5168405654} H26 56 1
1 {} {0.537044412711 0.613665854841 0.483330989188} H27 57 1
1 {} {0.582007936752 0.827914852145 0.435906313045} H28 58 1
1 {} {0.584729303061 0.783729339883 0.538500528958} H29 59 1
1 {} {0.550468679459 0.754091392114 0.450371398759} H30 60 1
1 {} {0.633333284076 0.754583535214 0.270076074472} H31 61 1
1 {} {0.678556060765 0.80826508292 0.483044234106} H32 62 1
1 {} {0.634827170356 0.418558178864 0.316286385544} H33 63 1
1 {} {0.663821378374 0.40240432794 0.470042354693} H34 64 1
1 {} {0.516741987968 0.290930252332 0.3771661164} H35 65 1
1 {} {0.550094631577 0.366477241592 0.265608908653} H36 66 1
1 {} {0.518772018005 0.418566323163 0.557278997078} H37 67 1
1 {} {0.536112496463 0.298791739451 0.551293186303} H38 68 1
1 {} {0.595092605412 0.435647691131 0.642294838844} H39 69 1
1 {} {0.617864175326 0.358544874359 0.642295855854} H40 70 1
1 {} {0.617706761726 0.271568381137 0.261808367495} H41 71 1
1 {} {0.602495464594 0.222086722174 0.346358072945} H42 72 1
@end
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Constraints string {a b c A B G}
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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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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
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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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