iterations/neb0_image02_iter48.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 {} {0.205246548517 0.528982894019 0.309562592174} C1 1 1
14 {} {0.259118947267 0.491549798503 0.268282528554} Si1 2 1
14 {} {0.158382339345 0.537180128939 0.228978065718} Si2 3 1
8 {} {0.271514848484 0.523603287531 0.169477933547} O1 4 1
8 {} {0.299115177726 0.511889405536 0.338557577449} O2 5 1
6 {} {0.256941790384 0.398321716379 0.261693641459} C2 6 1
6 {} {0.126740368975 0.457505480291 0.211316006749} C3 7 1
8 {} {0.182524581036 0.562556755206 0.13431120139} O3 8 1
8 {} {0.123183634532 0.598138257151 0.256972442541} O4 9 1
14 {} {0.350738930177 0.541264423079 0.344536379343} Si3 10 1
7 {} {0.385517975467 0.478429159464 0.386157981029} N1 11 1
14 {} {0.439642047632 0.476037930763 0.344098404661} Si4 12 1
14 {} {0.365218283507 0.424021649434 0.468990479065} Si5 13 1
7 {} {0.335537010619 0.461125905373 0.55410874641} N2 14 1
7 {} {0.461594214575 0.555721462121 0.350157688464} N3 15 1
1 {} {0.193574302076 0.500546485449 0.368090753075} H1 16 1
1 {} {0.213159965503 0.579868842326 0.333377501865} H2 17 1
1 {} {0.246396913324 0.544810723137 0.139118639619} H3 18 1
1 {} {0.251670575707 0.374951191245 0.327250491243} H4 19 1
1 {} {0.288677262426 0.379279744491 0.234918625403} H5 20 1
1 {} {0.230191219686 0.381767110516 0.216620174275} H6 21 1
1 {} {0.100363246337 0.463972333487 0.161009351176} H7 22 1
1 {} {0.111006526637 0.439824229319 0.273344846487} H8 23 1
1 {} {0.149070136758 0.417563764988 0.187724379605} H9 24 1
1 {} {0.163914702319 0.586361002361 0.0915284020416} H10 25 1
1 {} {0.0946544036099 0.585533844792 0.282630656293} H11 26 1
1 {} {0.367153104236 0.561396827863 0.2550045061} H12 27 1
1 {} {0.349414321082 0.599865579092 0.40556969502} H13 28 1
1 {} {0.463586085944 0.423471924591 0.396611833269} H14 29 1
1 {} {0.441624966866 0.45834675871 0.247585027975} H15 30 1
1 {} {0.333870968771 0.374764264628 0.428043957643} H16 31 1
1 {} {0.404731549847 0.389520186424 0.507747470614} H17 32 1
1 {} {0.304102819804 0.477466646836 0.542325497675} H18 33 1
1 {} {0.351323755834 0.492397214362 0.597896904814} H19 34 1
1 {} {0.484978389405 0.570557103975 0.30440392745} H20 35 1
1 {} {0.466826625682 0.578337829607 0.40952930345} H21 36 1
6 {} {0.655334902127 0.637503986221 0.502574358589} C4 37 1
14 {} {0.615700266684 0.573540043506 0.455717165788} Si6 38 1
14 {} {0.652571259308 0.724094058909 0.45775626077} Si7 39 1
8 {} {0.612310408322 0.581934651993 0.346208182684} O5 40 1
8 {} {0.635925335438 0.498811191428 0.479356085608} O6 41 1
6 {} {0.558865331945 0.579313701087 0.505875240619} C5 42 1
6 {} {0.605038412084 0.77457078155 0.50282887008} C6 43 1
8 {} {0.648318311473 0.71295380334 0.347357167707} O7 44 1
8 {} {0.7001235707 0.766092373475 0.472800678162} O8 45 1
14 {} {0.646007479839 0.420759006342 0.451529475383} Si8 46 1
7 {} {0.600932101017 0.368685092789 0.469955903515} N4 47 1
14 {} {0.581439229892 0.319053553584 0.380479148154} Si9 48 1
14 {} {0.575312891946 0.36433041721 0.573169264431} Si10 49 1
7 {} {0.612924671937 0.384601468635 0.663536004862} N5 50 1
7 {} {0.615152489617 0.256832764091 0.341882065264} N6 51 1
1 {} {0.651269063542 0.63875332101 0.57565422916} H22 52 1
1 {} {0.689469936756 0.619280055211 0.489728691634} H23 53 1
1 {} {0.625267506869 0.623570198104 0.323607683792} H24 54 1
1 {} {0.558491429811 0.570207149645 0.578154344066} H25 55 1
1 {} {0.537312981688 0.541713527952 0.474098064024} H26 56 1
1 {} {0.544048541663 0.628897504133 0.493671270692} H27 57 1
1 {} {0.604349295135 0.824932752992 0.473165146658} H28 58 1
1 {} {0.607111779294 0.780289444752 0.575759733365} H29 59 1
1 {} {0.572907874336 0.750482761326 0.48781196761} H30 60 1
1 {} {0.656575668346 0.750272760062 0.309178908362} H31 61 1
1 {} {0.700542972268 0.800332115918 0.517782688318} H32 62 1
1 {} {0.657502597459 0.415773384462 0.354660976899} H33 63 1
1 {} {0.685428354013 0.400529456738 0.506657485372} H34 64 1
1 {} {0.539248045108 0.28816263263 0.413942003114} H35 65 1
1 {} {0.573007534598 0.362720036951 0.301111089238} H36 66 1
1 {} {0.538543604123 0.413418449916 0.582955601912} H37 67 1
1 {} {0.55926849706 0.295051976407 0.587797565081} H38 68 1
1 {} {0.617111862133 0.432134898881 0.677466067457} H39 69 1
1 {} {0.637649470391 0.355444881139 0.676162309854} H40 70 1
1 {} {0.640237473028 0.267399045874 0.298348884093} H41 71 1
1 {} {0.625068214229 0.217927781864 0.383534009782} 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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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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