iterations/neb0_image01_iter74.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_image01
@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 {} {0.202710588307 0.52914254698 0.305516831333} C1 1 1
14 {} {0.256405539161 0.491842044051 0.263573811364} Si1 2 1
14 {} {0.155963878196 0.537651218533 0.224780153198} Si2 3 1
8 {} {0.269008374451 0.524869619791 0.165623539839} O1 4 1
8 {} {0.296441690931 0.512214699735 0.334454407543} O2 5 1
6 {} {0.2543945699 0.398671740332 0.256843866047} C2 6 1
6 {} {0.124159856536 0.457999129828 0.206902886074} C3 7 1
8 {} {0.180190095151 0.563534001311 0.130202102916} O3 8 1
8 {} {0.120366431782 0.598705728759 0.252036324777} O4 9 1
14 {} {0.347955371287 0.541530879689 0.339769979345} Si3 10 1
7 {} {0.382701335739 0.478400144833 0.381816445005} N1 11 1
14 {} {0.43718551125 0.476852411214 0.34080297116} Si4 12 1
14 {} {0.362265065073 0.42401339248 0.46460214849} Si5 13 1
7 {} {0.333137759699 0.461987469609 0.549520426321} N2 14 1
7 {} {0.459414756445 0.5566288062 0.346694262651} N3 15 1
1 {} {0.1909810169 0.500645761084 0.3640469768} H1 16 1
1 {} {0.210488604703 0.580139224796 0.329354658212} H2 17 1
1 {} {0.243483241754 0.545185294879 0.135036249709} H3 18 1
1 {} {0.249206584848 0.375906890979 0.322691537157} H4 19 1
1 {} {0.286090598906 0.379650314319 0.230156601322} H5 20 1
1 {} {0.227623233623 0.381775564178 0.212210804401} H6 21 1
1 {} {0.0976224190759 0.464320763491 0.156772941382} H7 22 1
1 {} {0.108594593694 0.440374711194 0.269199679398} H8 23 1
1 {} {0.146558900009 0.418055584191 0.183367148605} H9 24 1
1 {} {0.16173701129 0.586670070218 0.087236265771} H10 25 1
1 {} {0.0922393768589 0.586307776893 0.277664261145} H11 26 1
1 {} {0.364517076675 0.561521587566 0.249926513929} H12 27 1
1 {} {0.346618697799 0.600252050864 0.40106218098} H13 28 1
1 {} {0.461095134322 0.424229296222 0.393326876807} H14 29 1
1 {} {0.439215554755 0.459588168229 0.243625771347} H15 30 1
1 {} {0.330956088218 0.375243262011 0.423875196092} H16 31 1
1 {} {0.401684867502 0.390106755139 0.50348782889} H17 32 1
1 {} {0.301385010794 0.478221274797 0.538491325133} H18 33 1
1 {} {0.348924984457 0.492427092149 0.593421428982} H19 34 1
1 {} {0.482074832605 0.571378159792 0.300798980436} H20 35 1
1 {} {0.465137737064 0.578798250639 0.407442588175} H21 36 1
6 {} {0.657718483067 0.636983675601 0.507057703157} C4 37 1
14 {} {0.618194204985 0.572926658216 0.459431755428} Si6 38 1
14 {} {0.655332461458 0.72349439303 0.461902783405} Si7 39 1
8 {} {0.615885284705 0.581090548309 0.34975824676} O5 40 1
8 {} {0.638056979295 0.498108707178 0.483935034913} O6 41 1
6 {} {0.56110209908 0.578897825465 0.508445046076} C5 42 1
6 {} {0.607721234559 0.773949336635 0.506670430415} C6 43 1
8 {} {0.651298234383 0.712493307616 0.351575575852} O7 44 1
8 {} {0.702797503889 0.765026190227 0.47778574236} O8 45 1
14 {} {0.648539046626 0.420225034122 0.455679433} Si8 46 1
7 {} {0.60320892942 0.368290875046 0.474094307976} N4 47 1
14 {} {0.583581192347 0.318947006697 0.385278228279} Si9 48 1
14 {} {0.578403970891 0.364454760963 0.579507798085} Si10 49 1
7 {} {0.61375033221 0.383583453451 0.667236575258} N5 50 1
7 {} {0.618372255357 0.25619511274 0.347760358488} N6 51 1
1 {} {0.653729558379 0.638514101309 0.580172911659} H22 52 1
1 {} {0.691755298142 0.618085260901 0.494528796074} H23 53 1
1 {} {0.628321064784 0.623335252264 0.327758126229} H24 54 1
1 {} {0.561217815008 0.569125209254 0.580632880131} H25 55 1
1 {} {0.53913505083 0.541809715389 0.476636112575} H26 56 1
1 {} {0.546590428037 0.628779033081 0.497287192551} H27 57 1
1 {} {0.606913020404 0.824421134467 0.477198017738} H28 58 1
1 {} {0.609892637619 0.779401985168 0.57973003929} H29 59 1
1 {} {0.575616353602 0.749687986119 0.491546420046} H30 60 1
1 {} {0.6593283119 0.749922793739 0.313550300726} H31 61 1
1 {} {0.703178792003 0.799999961745 0.522906175982} H32 62 1
1 {} {0.660140092896 0.415350593708 0.359099820387} H33 63 1
1 {} {0.687639443505 0.399848168698 0.510617818954} H34 64 1
1 {} {0.541778225773 0.287193051906 0.418050571307} H35 65 1
1 {} {0.575437590571 0.362027426273 0.30549797518} H36 66 1
1 {} {0.541097223498 0.413516546021 0.586481494503} H37 67 1
1 {} {0.561588688247 0.294887286611 0.591838899165} H38 68 1
1 {} {0.620140260306 0.431939874412 0.68187593347} H39 69 1
1 {} {0.640657313149 0.354512096183 0.680350470766} H40 70 1
1 {} {0.643127031655 0.26721740634 0.302956855835} H41 71 1
1 {} {0.627895054989 0.21821957052 0.388636356413} 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
Order 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
@end
@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
@end