iterations/neb0_image02_iter17.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_image02
@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 {} {0.205069068143 0.528752004158 0.309818886852} C1 1 1
14 {} {0.259003879289 0.491765707427 0.26809912477} Si1 2 1
14 {} {0.158361885785 0.537200741326 0.228858673618} Si2 3 1
8 {} {0.271603675065 0.524791321295 0.170262821194} O1 4 1
8 {} {0.299054630338 0.511975935758 0.338953211158} O2 5 1
6 {} {0.257053429522 0.398590457337 0.261033398046} C2 6 1
6 {} {0.126842183859 0.45746744446 0.211103305511} C3 7 1
8 {} {0.182857687614 0.562953025913 0.134541982795} O3 8 1
8 {} {0.123052799489 0.598369868661 0.255834038955} O4 9 1
14 {} {0.350510828343 0.540948728131 0.344114178825} Si3 10 1
7 {} {0.385252442631 0.478053365895 0.385728183611} N1 11 1
14 {} {0.439640959274 0.476395782175 0.344781031342} Si4 12 1
14 {} {0.364894634929 0.423847201548 0.468524303724} Si5 13 1
7 {} {0.335709847754 0.46157004936 0.553935759962} N2 14 1
7 {} {0.461622196535 0.556086038516 0.350944020541} N3 15 1
1 {} {0.193487571569 0.500101605545 0.368281944879} H1 16 1
1 {} {0.212958296809 0.579571489375 0.333968898585} H2 17 1
1 {} {0.246116386969 0.544949553851 0.139438798564} H3 18 1
1 {} {0.251900336605 0.375530383126 0.326814135262} H4 19 1
1 {} {0.28876309557 0.379503774438 0.234292840813} H5 20 1
1 {} {0.230286455443 0.381467355136 0.216340346748} H6 21 1
1 {} {0.100337085512 0.463704467559 0.1610279132} H7 22 1
1 {} {0.111303749033 0.439746971572 0.273298082776} H8 23 1
1 {} {0.149266525252 0.417677480697 0.187484849467} H9 24 1
1 {} {0.164382484975 0.586130601917 0.0913850348079} H10 25 1
1 {} {0.0946725920884 0.585971104037 0.281878793623} H11 26 1
1 {} {0.366879393516 0.560924702788 0.254269055347} H12 27 1
1 {} {0.349358403814 0.599770743173 0.405135070566} H13 28 1
1 {} {0.463661673771 0.424043445992 0.397383364854} H14 29 1
1 {} {0.441772251891 0.459096335161 0.248052368186} H15 30 1
1 {} {0.333413767009 0.374698142904 0.428256842008} H16 31 1
1 {} {0.404342674194 0.389547254906 0.507798020529} H17 32 1
1 {} {0.304098810646 0.47808976354 0.542953687601} H18 33 1
1 {} {0.351685752494 0.492030800641 0.597885756031} H19 34 1
1 {} {0.484515832649 0.571104812035 0.305084868085} H20 35 1
1 {} {0.467433301857 0.578363379522 0.410804458023} H21 36 1
6 {} {0.655100311161 0.637089220649 0.502798933876} C4 37 1
14 {} {0.61561526497 0.573250517704 0.454974478748} Si6 38 1
14 {} {0.652726059216 0.723745352583 0.457993428851} Si7 39 1
8 {} {0.613256496919 0.581582157734 0.345330092117} O5 40 1
8 {} {0.635367362985 0.498548285792 0.479212778444} O6 41 1
6 {} {0.55854578456 0.579417265357 0.504162457599} C5 42 1
6 {} {0.60516415818 0.774243757159 0.502745500535} C6 43 1
8 {} {0.648422219944 0.713001799722 0.347497625573} O7 44 1
8 {} {0.700331407838 0.765169505941 0.473571852685} O8 45 1
14 {} {0.645948682404 0.420682465202 0.451353573183} Si8 46 1
7 {} {0.600632653613 0.3684421337 0.469374915802} N4 47 1
14 {} {0.581095639335 0.319257129043 0.380909839811} Si9 48 1
14 {} {0.575919688864 0.365129479445 0.575799097604} Si10 49 1
7 {} {0.61112942137 0.383914058317 0.662664472216} N5 50 1
7 {} {0.616030091629 0.256509667537 0.34352744681} N6 51 1
1 {} {0.650990232109 0.638647058206 0.575883321097} H22 52 1
1 {} {0.689185178062 0.618391489788 0.490360586415} H23 53 1
1 {} {0.625627570009 0.623900173158 0.323447689485} H24 54 1
1 {} {0.558642521732 0.569507876767 0.576305240503} H25 55 1
1 {} {0.536543912999 0.542423081175 0.472315434475} H26 56 1
1 {} {0.544082713659 0.62934886224 0.493180737158} H27 57 1
1 {} {0.604402059999 0.824653740481 0.473289741374} H28 58 1
1 {} {0.60720438763 0.779763394189 0.575692899678} H29 59 1
1 {} {0.573100095468 0.750083235876 0.487526763221} H30 60 1
1 {} {0.656477032802 0.750380989665 0.309539286274} H31 61 1
1 {} {0.70070229864 0.800179456828 0.518252266066} H32 62 1
1 {} {0.657455015552 0.415594934142 0.35455950548} H33 63 1
1 {} {0.685113523363 0.40029338686 0.506145144218} H34 64 1
1 {} {0.539295804749 0.287338381246 0.413771214458} H35 65 1
1 {} {0.572879456934 0.362121833713 0.301375904887} H36 66 1
1 {} {0.538702164613 0.414506775756 0.582238640099} H37 67 1
1 {} {0.55875010095 0.295655309834 0.587683377344} H38 68 1
1 {} {0.617690425689 0.432516755459 0.677818424109} H39 69 1
1 {} {0.638167216605 0.35482483068 0.676048701565} H40 70 1
1 {} {0.640647265282 0.267631490662 0.299312796844} H41 71 1
1 {} {0.625567045771 0.218765244261 0.384775905592} 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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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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