iterations/neb0_image01_iter45.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 {} {0.202581148917 0.529349516774 0.305322228292} C1 1 1
14 {} {0.25635411249 0.491912717914 0.263637113609} Si1 2 1
14 {} {0.155892022941 0.537529572581 0.224470985878} Si2 3 1
8 {} {0.268759563037 0.524369488474 0.165351439814} O1 4 1
8 {} {0.296744351722 0.511831837284 0.333928143728} O2 5 1
6 {} {0.254385115037 0.398769206807 0.257013049749} C2 6 1
6 {} {0.124172594434 0.458026460932 0.206944664986} C3 7 1
8 {} {0.180241038077 0.563072780122 0.129962239187} O3 8 1
8 {} {0.120744454044 0.598478488779 0.252627681314} O4 9 1
14 {} {0.348027334411 0.541449274139 0.339781352671} Si3 10 1
7 {} {0.382881256041 0.47879063602 0.381878508822} N1 11 1
14 {} {0.43725454227 0.476777413164 0.340928487262} Si4 12 1
14 {} {0.362413520637 0.424247203416 0.464276603939} Si5 13 1
7 {} {0.332950769986 0.461704450717 0.549616281766} N2 14 1
7 {} {0.459363448344 0.556344474674 0.347396549427} N3 15 1
1 {} {0.190874686787 0.50074656414 0.363702470699} H1 16 1
1 {} {0.210565470126 0.580224260641 0.329160000966} H2 17 1
1 {} {0.243551041935 0.545542848851 0.134716899551} H3 18 1
1 {} {0.249197260415 0.375517013576 0.32260988997} H4 19 1
1 {} {0.286063545932 0.379516972626 0.230409836932} H5 20 1
1 {} {0.227581106248 0.38191124035 0.21232814533} H6 21 1
1 {} {0.097694515589 0.464528551656 0.156843350908} H7 22 1
1 {} {0.108554175954 0.440563154276 0.269201322316} H8 23 1
1 {} {0.146432728829 0.418012997447 0.18339650504} H9 24 1
1 {} {0.161680555847 0.586743606244 0.0873582434463} H10 25 1
1 {} {0.0921466780294 0.5859589385 0.278000650733} H11 26 1
1 {} {0.364443693281 0.561634021486 0.25039607986} H12 27 1
1 {} {0.346688206015 0.600028188463 0.400761292991} H13 28 1
1 {} {0.460973589248 0.424041756657 0.392917329785} H14 29 1
1 {} {0.439153094111 0.459505765669 0.244237044597} H15 30 1
1 {} {0.330995368 0.375228798793 0.423708697845} H16 31 1
1 {} {0.401879071194 0.389868715259 0.503323979701} H17 32 1
1 {} {0.301381678837 0.478182356464 0.538393634996} H18 33 1
1 {} {0.348765015459 0.492601261442 0.59339966682} H19 34 1
1 {} {0.482119430739 0.571492715885 0.301100821929} H20 35 1
1 {} {0.465348684781 0.578873337879 0.406767543773} H21 36 1
6 {} {0.657681987784 0.637068127055 0.506991845371} C4 37 1
14 {} {0.618233429082 0.572958349534 0.459575379998} Si6 38 1
14 {} {0.655351059808 0.723562980014 0.461819398609} Si7 39 1
8 {} {0.616125992819 0.580990991689 0.349784969266} O5 40 1
8 {} {0.638456623996 0.498437620335 0.484129374441} O6 41 1
6 {} {0.560982641681 0.578816950017 0.508732047613} C5 42 1
6 {} {0.607694417936 0.774014593538 0.506692113192} C6 43 1
8 {} {0.652216442349 0.712229605893 0.351270828994} O7 44 1
8 {} {0.702608706646 0.765676945707 0.477440790597} O8 45 1
14 {} {0.648682491654 0.42039123309 0.456048072546} Si8 46 1
7 {} {0.603187427594 0.368310063564 0.473791348764} N4 47 1
14 {} {0.583529069577 0.319122496298 0.385272316143} Si9 48 1
14 {} {0.578475124253 0.36435377337 0.579997558663} Si10 49 1
7 {} {0.613508150126 0.383307554359 0.667368608964} N5 50 1
7 {} {0.61839183005 0.256370825927 0.347583951878} N6 51 1
1 {} {0.653783793291 0.638479254449 0.580099486362} H22 52 1
1 {} {0.691820213324 0.618703194776 0.494251883131} H23 53 1
1 {} {0.62822722484 0.62333099785 0.327537828006} H24 54 1
1 {} {0.560736952352 0.569262878969 0.580983883049} H25 55 1
1 {} {0.538923119233 0.541816996101 0.477064928661} H26 56 1
1 {} {0.546368503861 0.628589965314 0.497478620957} H27 57 1
1 {} {0.606882340676 0.824497680191 0.477374161186} H28 58 1
1 {} {0.609857031377 0.779501622151 0.57972964297} H29 59 1
1 {} {0.575532848568 0.749951490176 0.491944159518} H30 60 1
1 {} {0.659422749681 0.750048319524 0.313379239013} H31 61 1
1 {} {0.703168172959 0.800100638327 0.522769208054} H32 62 1
1 {} {0.660081418544 0.415269864267 0.359154570872} H33 63 1
1 {} {0.687867223782 0.399691725111 0.510902571959} H34 64 1
1 {} {0.541720461442 0.287356666773 0.417926276858} H35 65 1
1 {} {0.575391815506 0.361818580594 0.305487554262} H36 66 1
1 {} {0.540952196563 0.413300179882 0.586576606143} H37 67 1
1 {} {0.561611252676 0.294596060238 0.591577794367} H38 68 1
1 {} {0.62008769964 0.432142185024 0.681494430193} H39 69 1
1 {} {0.640699371883 0.354565437821 0.68046736795} H40 70 1
1 {} {0.642808424266 0.26723706235 0.302951733621} H41 71 1
1 {} {0.627754781948 0.218053577177 0.388288864377} 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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end