iterations/neb0_image06_iter37.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 {} {0.216282212919 0.526684188733 0.327656743248} C1 1 1
14 {} {0.270071816308 0.489550788158 0.285953875801} Si1 2 1
14 {} {0.169612155292 0.535023358007 0.246819292165} Si2 3 1
8 {} {0.282602397257 0.521647952626 0.187531890396} O1 4 1
8 {} {0.309806500275 0.510805556661 0.3569544008} O2 5 1
6 {} {0.268330993441 0.396366658372 0.279485526099} C2 6 1
6 {} {0.138035113202 0.455370941251 0.229040624815} C3 7 1
8 {} {0.194135909907 0.561599863101 0.152988095562} O3 8 1
8 {} {0.134170735656 0.595649696874 0.274543449863} O4 9 1
14 {} {0.361335146681 0.539245411275 0.361952099204} Si3 10 1
7 {} {0.395011151561 0.474977830318 0.403279008312} N1 11 1
14 {} {0.44748049902 0.472555555536 0.355321752337} Si4 12 1
14 {} {0.375652580646 0.4213584482 0.487536208708} Si5 13 1
7 {} {0.346612069317 0.459382500771 0.57284414598} N2 14 1
7 {} {0.46135360424 0.557649014959 0.349972760817} N3 15 1
1 {} {0.204719529735 0.498116028465 0.386183353274} H1 16 1
1 {} {0.224278222528 0.577517504593 0.351640808967} H2 17 1
1 {} {0.257350359338 0.542885952781 0.157225426042} H3 18 1
1 {} {0.263091278804 0.373187146958 0.345131940336} H4 19 1
1 {} {0.299996687667 0.377179418694 0.252728084511} H5 20 1
1 {} {0.241520539723 0.379507965794 0.23472767694} H6 21 1
1 {} {0.111490161408 0.461780789262 0.179079165317} H7 22 1
1 {} {0.122459189131 0.437894040993 0.291356241667} H8 23 1
1 {} {0.160304768899 0.415360000005 0.205563494762} H9 24 1
1 {} {0.17545409022 0.584214197147 0.109625855096} H10 25 1
1 {} {0.105757907524 0.583263212651 0.300474639945} H11 26 1
1 {} {0.377750313249 0.558909907324 0.272372593944} H12 27 1
1 {} {0.360692821954 0.597771202391 0.423593328318} H13 28 1
1 {} {0.474847719211 0.425762754626 0.412653020375} H14 29 1
1 {} {0.451691702583 0.451192294372 0.261080070376} H15 30 1
1 {} {0.344326841 0.371993542683 0.446913740278} H16 31 1
1 {} {0.415588370033 0.38752828233 0.525772947872} H17 32 1
1 {} {0.315141319242 0.476137423711 0.561149402586} H18 33 1
1 {} {0.362615043481 0.490243186352 0.616210942566} H19 34 1
1 {} {0.492493260474 0.566122920018 0.319129290176} H20 35 1
1 {} {0.463194076341 0.578837276591 0.411895939015} H21 36 1
6 {} {0.646818989116 0.640338262171 0.484668080571} C4 37 1
14 {} {0.607907732889 0.576647170964 0.440646069946} Si6 38 1
14 {} {0.642017433766 0.72632691401 0.439336632438} Si7 39 1
8 {} {0.60028867921 0.584559468477 0.33121653139} O5 40 1
8 {} {0.625712631328 0.500534405416 0.460842902123} O6 41 1
6 {} {0.554162153277 0.58340863051 0.499172940937} C5 42 1
6 {} {0.593984332859 0.776209166505 0.484304544792} C6 43 1
8 {} {0.638007812746 0.714724112792 0.328962610763} O7 44 1
8 {} {0.689213874971 0.768314493278 0.455179694681} O8 45 1
14 {} {0.635027981323 0.422337917734 0.433640718049} Si8 46 1
7 {} {0.589360859448 0.370377969148 0.45096199088} N4 47 1
14 {} {0.5699782181 0.321302666176 0.363207872321} Si9 48 1
14 {} {0.564679168398 0.367250878534 0.558516413659} Si10 49 1
7 {} {0.600152797336 0.385930562179 0.643900549919} N5 50 1
7 {} {0.604662730342 0.258289372846 0.324827437807} N6 51 1
1 {} {0.64052286991 0.640788087818 0.557172785125} H22 52 1
1 {} {0.680990295685 0.622458053159 0.472930026276} H23 53 1
1 {} {0.613665570341 0.625201645427 0.305908374952} H24 54 1
1 {} {0.553123776589 0.576144772098 0.571827186301} H25 55 1
1 {} {0.538483635948 0.538850347826 0.468840768276} H26 56 1
1 {} {0.535742299173 0.628835332864 0.480067251221} H27 57 1
1 {} {0.593188006297 0.826705412477 0.454937922894} H28 58 1
1 {} {0.596078150254 0.781866061545 0.557281512875} H29 59 1
1 {} {0.561769896713 0.752348779695 0.469415780148} H30 60 1
1 {} {0.64532050557 0.752377450652 0.290894071798} H31 61 1
1 {} {0.689473266414 0.802807968002 0.500386471655} H32 62 1
1 {} {0.646215326422 0.417674242559 0.336232706835} H33 63 1
1 {} {0.674199750991 0.402315589816 0.48820550495} H34 64 1
1 {} {0.52814833676 0.289430841023 0.395880569454} H35 65 1
1 {} {0.561709745294 0.364307827691 0.283494683156} H36 66 1
1 {} {0.527489405477 0.4165082222 0.565829665987} H37 67 1
1 {} {0.547511652949 0.297461454349 0.569783242756} H38 68 1
1 {} {0.606269824692 0.434462988976 0.65999888699} H39 69 1
1 {} {0.627075949694 0.356828402035 0.658256603676} H40 70 1
1 {} {0.629298432059 0.269629333788 0.280824006618} H41 71 1
1 {} {0.614168711133 0.220475375493 0.365867148188} 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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Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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