iterations/neb0_image06_iter8.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_image06
@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 {} {0.215524573252 0.526811000909 0.326736507655} C1 1 1
14 {} {0.269467393721 0.48981980908 0.284988015863} Si1 2 1
14 {} {0.168837397361 0.535240922939 0.245706518483} Si2 3 1
8 {} {0.282049035807 0.522855136619 0.18714045469} O1 4 1
8 {} {0.309505691734 0.510180904499 0.355852012392} O2 5 1
6 {} {0.267518124973 0.396654546122 0.277931374881} C2 6 1
6 {} {0.137285181567 0.455555329363 0.228009090002} C3 7 1
8 {} {0.1933639003 0.561188325851 0.151545462797} O3 8 1
8 {} {0.133508437375 0.596296364972 0.272725446727} O4 9 1
14 {} {0.360988985514 0.539002074253 0.361055831448} Si3 10 1
7 {} {0.395646056771 0.476083627358 0.402712271105} N1 11 1
14 {} {0.449241387327 0.474008960387 0.360648450486} Si4 12 1
14 {} {0.375219187733 0.422034545094 0.485731668016} Si5 13 1
7 {} {0.346145039867 0.459682120024 0.570864412696} N2 14 1
7 {} {0.469868807866 0.554360894281 0.364764724782} N3 15 1
1 {} {0.203937841512 0.49818573721 0.385198222847} H1 16 1
1 {} {0.22339524638 0.577619818204 0.350911954724} H2 17 1
1 {} {0.25654337781 0.543024377253 0.156372582595} H3 18 1
1 {} {0.26235869087 0.373636865758 0.343739931101} H4 19 1
1 {} {0.299230230527 0.377575812859 0.251189904507} H5 20 1
1 {} {0.240739944449 0.379529246039 0.23326698925} H6 21 1
1 {} {0.110777678719 0.46177583314 0.177954668675} H7 22 1
1 {} {0.121763470428 0.43782596682 0.29022357041} H8 23 1
1 {} {0.159712990135 0.415765197082 0.204406401974} H9 24 1
1 {} {0.174845748486 0.584210630336 0.108300359185} H10 25 1
1 {} {0.105105959485 0.584042355024 0.298795218626} H11 26 1
1 {} {0.377298874235 0.558993849074 0.271226785594} H12 27 1
1 {} {0.359807304043 0.597810049995 0.422016161899} H13 28 1
1 {} {0.474154319873 0.422495640693 0.414223391444} H14 29 1
1 {} {0.452273963559 0.457027873097 0.264877835206} H15 30 1
1 {} {0.343837265281 0.372760770237 0.445159428604} H16 31 1
1 {} {0.414772212047 0.387650704745 0.524649669005} H17 32 1
1 {} {0.31458324389 0.476180291085 0.559889251639} H18 33 1
1 {} {0.362137423548 0.490068879516 0.614758504001} H19 34 1
1 {} {0.494633238564 0.569086277986 0.322291491336} H20 35 1
1 {} {0.475882252773 0.576597619663 0.42460616742} H21 36 1
6 {} {0.644739830294 0.639029531587 0.485819431026} C4 37 1
14 {} {0.605565792721 0.57531952348 0.438602017206} Si6 38 1
14 {} {0.642340226755 0.725655032006 0.441066034625} Si7 39 1
8 {} {0.602639724624 0.583482287668 0.328405115154} O5 40 1
8 {} {0.624905025746 0.500522441093 0.462272895392} O6 41 1
6 {} {0.549594864632 0.581814131209 0.489471927085} C5 42 1
6 {} {0.594724069045 0.776157857973 0.485767628643} C6 43 1
8 {} {0.638066401095 0.714846613888 0.330505149838} O7 44 1
8 {} {0.689830526279 0.76704852725 0.456771330924} O8 45 1
14 {} {0.635411059399 0.422477760813 0.434353016671} Si8 46 1
7 {} {0.590216088207 0.370471895438 0.452847162163} N4 47 1
14 {} {0.570742029611 0.320847995635 0.363992756953} Si9 48 1
14 {} {0.565191697559 0.36709657212 0.558306739937} Si10 49 1
7 {} {0.600678782685 0.38579912972 0.6456772329} N5 50 1
7 {} {0.605602157678 0.258420613511 0.326604070592} N6 51 1
1 {} {0.6405174751 0.640553615769 0.558916864043} H22 52 1
1 {} {0.678765861434 0.620321170254 0.473461699222} H23 53 1
1 {} {0.615191746308 0.625843139589 0.306541319425} H24 54 1
1 {} {0.548619803051 0.571634338638 0.560663921547} H25 55 1
1 {} {0.528818736786 0.543925141411 0.457749729617} H26 56 1
1 {} {0.534004436327 0.631061597677 0.476605630185} H27 57 1
1 {} {0.593945209459 0.826568677978 0.456372387803} H28 58 1
1 {} {0.596764395878 0.781655191445 0.558738865685} H29 59 1
1 {} {0.562635175273 0.752000659138 0.470600120326} H30 60 1
1 {} {0.646027692455 0.752317491995 0.292604000284} H31 61 1
1 {} {0.690259027325 0.80207631586 0.501325761566} H32 62 1
1 {} {0.647018464985 0.417552567218 0.337609900742} H33 63 1
1 {} {0.674670526708 0.402267310283 0.489228915718} H34 64 1
1 {} {0.528847971818 0.289241628061 0.39689666762} H35 65 1
1 {} {0.562418734407 0.364069401 0.284487482284} H36 66 1
1 {} {0.528294878853 0.416492924247 0.565571537394} H37 67 1
1 {} {0.5482784947 0.297580313606 0.570882106895} H38 68 1
1 {} {0.607268214868 0.434557103112 0.661059403277} H39 69 1
1 {} {0.627838370806 0.356624860052 0.659245181432} H40 70 1
1 {} {0.630177169615 0.269557961672 0.282494539543} H41 71 1
1 {} {0.615106729988 0.220773284201 0.367818831578} 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}}}
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@Columns Bond
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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