iterations/neb0_image09_iter54.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_image09
@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 {} {0.226121159262 0.52483960741 0.345267140601} C1 1 1
14 {} {0.279379779681 0.487562116454 0.303476621399} Si1 2 1
14 {} {0.180368307447 0.533337121239 0.264838965411} Si2 3 1
8 {} {0.293263655864 0.518404797185 0.205090777794} O1 4 1
8 {} {0.314662456818 0.513064643312 0.381194282519} O2 5 1
6 {} {0.27947839597 0.394101772266 0.297843214522} C2 6 1
6 {} {0.149316587567 0.453330293501 0.247023139849} C3 7 1
8 {} {0.205224130789 0.560621043719 0.171702870156} O3 8 1
8 {} {0.144941712147 0.593786157769 0.293195111567} O4 9 1
14 {} {0.366693721025 0.533122507998 0.378227342252} Si3 10 1
7 {} {0.39679312979 0.463254083502 0.410427778415} N1 11 1
14 {} {0.443450642832 0.463183555779 0.340202363519} Si4 12 1
14 {} {0.384028326035 0.41616645114 0.504473425449} Si5 13 1
7 {} {0.357619705369 0.455944017805 0.590952070755} N2 14 1
7 {} {0.435260033794 0.555757101484 0.293638135968} N3 15 1
1 {} {0.2158556996 0.496019943981 0.404364096816} H1 16 1
1 {} {0.23576962983 0.574978264244 0.369256940966} H2 17 1
1 {} {0.268500342106 0.54099896963 0.174623089474} H3 18 1
1 {} {0.274259201626 0.371067096109 0.363684953523} H4 19 1
1 {} {0.311312963291 0.375185776227 0.271214164798} H5 20 1
1 {} {0.252809291938 0.377063354868 0.252862820635} H6 21 1
1 {} {0.122852881281 0.459689491986 0.197243910228} H7 22 1
1 {} {0.133810333828 0.436174233462 0.309568572615} H8 23 1
1 {} {0.171562234989 0.413158472016 0.223889973934} H9 24 1
1 {} {0.186409703333 0.582578159522 0.127931294143} H10 25 1
1 {} {0.116843813566 0.580372781559 0.319581043841} H11 26 1
1 {} {0.379651655525 0.554208852398 0.282526436013} H12 27 1
1 {} {0.373082924708 0.593310153836 0.440659574601} H13 28 1
1 {} {0.482913486256 0.447766484799 0.404881148092} H14 29 1
1 {} {0.452464861362 0.416122998993 0.25802195484} H15 30 1
1 {} {0.353050911085 0.363470409742 0.473075708835} H16 31 1
1 {} {0.425387973189 0.385885401617 0.542598831235} H17 32 1
1 {} {0.326185430806 0.474529138826 0.581971564766} H18 33 1
1 {} {0.37321411808 0.487698841407 0.6344704094} H19 34 1
1 {} {0.469850657328 0.569160439087 0.309847169172} H20 35 1
1 {} {0.400684880209 0.599158991871 0.343891937539} H21 36 1
6 {} {0.654434368772 0.645831544745 0.467445070194} C4 37 1
14 {} {0.612293297819 0.581202336814 0.438804931486} Si6 38 1
14 {} {0.636532220876 0.730300950184 0.420324109471} Si7 39 1
8 {} {0.584504198688 0.591493605425 0.340090723838} O5 40 1
8 {} {0.625915568408 0.504144256839 0.443113653974} O6 41 1
6 {} {0.570747958008 0.583369008352 0.531317939426} C5 42 1
6 {} {0.584444370474 0.775991011299 0.465639771298} C6 43 1
8 {} {0.627907282963 0.718691226259 0.310779361263} O7 44 1
8 {} {0.679909317087 0.782351920317 0.431096678445} O8 45 1
14 {} {0.626406701448 0.422527087614 0.414800713452} Si8 46 1
7 {} {0.579059513863 0.374507131499 0.434742793171} N4 47 1
14 {} {0.558950357614 0.323656362697 0.345375244592} Si9 48 1
14 {} {0.555226852067 0.367800802373 0.542171822185} Si10 49 1
7 {} {0.591367629393 0.386130515046 0.626487443748} N5 50 1
7 {} {0.593291152808 0.260420030127 0.306355709278} N6 51 1
1 {} {0.642265979292 0.647156013612 0.536960802327} H22 52 1
1 {} {0.690579874952 0.641832493683 0.465691311141} H23 53 1
1 {} {0.596101549827 0.624058163432 0.297080682717} H24 54 1
1 {} {0.573488241835 0.603132105482 0.599126700162} H25 55 1
1 {} {0.572693121068 0.524575670881 0.530996481302} H26 56 1
1 {} {0.537485275553 0.605717872871 0.492630420904} H27 57 1
1 {} {0.582655655144 0.826998926072 0.436204029443} H28 58 1
1 {} {0.585270062427 0.783345883882 0.538714420384} H29 59 1
1 {} {0.551646414231 0.753095150864 0.450315707586} H30 60 1
1 {} {0.633419206314 0.754968387396 0.269071437586} H31 61 1
1 {} {0.679556344654 0.810472241339 0.483579167568} H32 62 1
1 {} {0.635106643232 0.417351013257 0.317562425099} H33 63 1
1 {} {0.664536024357 0.399815589098 0.469820064693} H34 64 1
1 {} {0.517040152811 0.290699207344 0.377842782526} H35 65 1
1 {} {0.55036214614 0.366321730008 0.26623441765} H36 66 1
1 {} {0.519224082387 0.418493279079 0.558518861231} H37 67 1
1 {} {0.536753213356 0.298729721941 0.551816149811} H38 68 1
1 {} {0.595647710402 0.435398854794 0.643685127582} H39 69 1
1 {} {0.619131155821 0.358472036755 0.643258033428} H40 70 1
1 {} {0.617935985867 0.271491826684 0.262026169104} H41 71 1
1 {} {0.602713505305 0.22168564731 0.346408044476} 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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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end