iterations/neb0_image08_iter12.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 {} {0.220879344728 0.525815454339 0.335412985884} C1 1 1
14 {} {0.274824737849 0.488832145924 0.293609773552} Si1 2 1
14 {} {0.174197763651 0.534297292654 0.254401352018} Si2 3 1
8 {} {0.287399163436 0.52192879334 0.195804225932} O1 4 1
8 {} {0.3147618956 0.509182419071 0.364524298346} O2 5 1
6 {} {0.272847119096 0.395638970549 0.286559698374} C2 6 1
6 {} {0.142638644834 0.454591415413 0.236669855944} C3 7 1
8 {} {0.198695802912 0.560207995116 0.160150752917} O3 8 1
8 {} {0.138835796792 0.595381127858 0.281326623091} O4 9 1
14 {} {0.366276230824 0.538044590925 0.369543840091} Si3 10 1
7 {} {0.400550052027 0.474898279135 0.411669642895} N1 11 1
14 {} {0.45407646576 0.472083863937 0.368484948402} Si4 12 1
14 {} {0.380527026638 0.420956420357 0.494400620171} Si5 13 1
7 {} {0.351458118427 0.458722820829 0.579624790776} N2 14 1
7 {} {0.472975958753 0.554497725232 0.369660664471} N3 15 1
1 {} {0.209265139529 0.497196721028 0.393889536909} H1 16 1
1 {} {0.228720611686 0.576653702141 0.359583718979} H2 17 1
1 {} {0.261873886913 0.542033233364 0.165035449931} H3 18 1
1 {} {0.267686411495 0.372666988047 0.352398656816} H4 19 1
1 {} {0.304560061467 0.37661006822 0.259799777427} H5 20 1
1 {} {0.246067634878 0.378546526454 0.241865318512} H6 21 1
1 {} {0.116124070436 0.460782474706 0.186609334219} H7 22 1
1 {} {0.127100816034 0.436841920077 0.298859702966} H8 23 1
1 {} {0.165042465514 0.414789296154 0.213049387388} H9 24 1
1 {} {0.180175262909 0.583237050218 0.116905734769} H10 25 1
1 {} {0.1104482092 0.583066029283 0.30741654656} H11 26 1
1 {} {0.382617733892 0.558001312563 0.279816891077} H12 27 1
1 {} {0.365154685652 0.596827611189 0.430674230872} H13 28 1
1 {} {0.479459810568 0.421917904287 0.422551718415} H14 29 1
1 {} {0.457588025303 0.455600550369 0.272722502192} H15 30 1
1 {} {0.349192884505 0.371803508826 0.45379405723} H16 31 1
1 {} {0.420105606797 0.386708828962 0.533230260043} H17 32 1
1 {} {0.319906610697 0.475197384265 0.56849661855} H18 33 1
1 {} {0.367492499134 0.489096507545 0.623454471287} H19 34 1
1 {} {0.498970547937 0.567702382057 0.330865349968} H20 35 1
1 {} {0.47806279231 0.575992672501 0.429744018078} H21 36 1
6 {} {0.639739659436 0.640236878445 0.477199533885} C4 37 1
14 {} {0.601145877407 0.57662137965 0.430009384745} Si6 38 1
14 {} {0.637008930024 0.726646385854 0.432394253112} Si7 39 1
8 {} {0.597130093841 0.584588181926 0.320388132785} O5 40 1
8 {} {0.619586959152 0.501269813027 0.453513559017} O6 41 1
6 {} {0.545782241349 0.58409915541 0.482832590762} C5 42 1
6 {} {0.589392403678 0.777098283815 0.477125173428} C6 43 1
8 {} {0.632678083792 0.715846093207 0.321916714164} O7 44 1
8 {} {0.684589167319 0.76805549821 0.44806481881} O8 45 1
14 {} {0.630125879019 0.423467585444 0.425833735392} Si8 46 1
7 {} {0.584790057612 0.371362665421 0.443828719748} N4 47 1
14 {} {0.565346826056 0.321993897651 0.355416969523} Si9 48 1
14 {} {0.560102379747 0.368038206962 0.550280615172} Si10 49 1
7 {} {0.59537370784 0.386768670756 0.637067982292} N5 50 1
7 {} {0.600259871685 0.259310836298 0.317874520905} N6 51 1
1 {} {0.635169312734 0.641495102702 0.550151632018} H22 52 1
1 {} {0.67360935612 0.621355535411 0.464817921686} H23 53 1
1 {} {0.609751747544 0.626666494826 0.298039538617} H24 54 1
1 {} {0.54379060408 0.572791865759 0.554544567414} H25 55 1
1 {} {0.526961133431 0.543901106844 0.451997915838} H26 56 1
1 {} {0.529233130724 0.631456900714 0.468502470124} H27 57 1
1 {} {0.588622004201 0.82754602201 0.447734204019} H28 58 1
1 {} {0.591433314722 0.782632517825 0.550065887675} H29 59 1
1 {} {0.557312355566 0.752977569293 0.46195104743} H30 60 1
1 {} {0.64067731164 0.753271888986 0.283988145106} H31 61 1
1 {} {0.684930249697 0.803075447394 0.492694329774} H32 62 1
1 {} {0.641676155235 0.418535757889 0.32901148644} H33 63 1
1 {} {0.669333462206 0.403254314493 0.480567978759} H34 64 1
1 {} {0.523510433173 0.290198110526 0.388263396191} H35 65 1
1 {} {0.557083357939 0.365001681167 0.275945501577} H36 66 1
1 {} {0.523033950336 0.417461382614 0.55709234132} H37 67 1
1 {} {0.542919475022 0.298598572 0.562158105166} H38 68 1
1 {} {0.601921349281 0.435393566807 0.652341191623} H39 69 1
1 {} {0.622424529642 0.357689733548 0.650517398989} H40 70 1
1 {} {0.624876605263 0.270547152812 0.27382582764} H41 71 1
1 {} {0.609795990775 0.221696709439 0.359243178296} 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
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@end
@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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Type string atom
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@data
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