iterations/neb0_image06_iter39.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_image06
@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 {} {0.225743434738 0.525464315199 0.339687548193} C1 1 1
14 {} {0.278312321854 0.486784621884 0.300550263274} Si1 2 1
14 {} {0.179530269242 0.531736453212 0.260228295466} Si2 3 1
8 {} {0.289635545948 0.505791766268 0.194139037435} O1 4 1
8 {} {0.315271291708 0.518811225603 0.370778676693} O2 5 1
6 {} {0.27897622231 0.393353556417 0.299345619359} C2 6 1
6 {} {0.147617466594 0.452812227238 0.242857765533} C3 7 1
8 {} {0.204613572294 0.566753055083 0.1725256769} O3 8 1
8 {} {0.143714248392 0.586328625393 0.297921629732} O4 9 1
14 {} {0.367628764825 0.541699864945 0.374959076194} Si3 10 1
7 {} {0.388500002196 0.462456531449 0.412865906115} N1 11 1
14 {} {0.419422328517 0.447141493421 0.286579732505} Si4 12 1
14 {} {0.381898759454 0.415596784404 0.511581947196} Si5 13 1
7 {} {0.352853845269 0.455393671985 0.596766481323} N2 14 1
7 {} {0.346921410355 0.592785460083 0.149903151302} N3 15 1
1 {} {0.215148147521 0.49708741707 0.398756118241} H1 16 1
1 {} {0.236143378976 0.576091233699 0.361522979795} H2 17 1
1 {} {0.267948502829 0.541285373004 0.168141460981} H3 18 1
1 {} {0.272840900691 0.367535171068 0.362314606081} H4 19 1
1 {} {0.309987772611 0.371733163235 0.273208283125} H5 20 1
1 {} {0.251835841072 0.378887591969 0.254238976732} H6 21 1
1 {} {0.120908869466 0.462039626726 0.193867836167} H7 22 1
1 {} {0.131619650273 0.438610614479 0.306711878738} H8 23 1
1 {} {0.168346920536 0.410581687388 0.221041416036} H9 24 1
1 {} {0.183392955767 0.584263513161 0.126948601551} H10 25 1
1 {} {0.114051061593 0.573516245658 0.322656892772} H11 26 1
1 {} {0.383413139938 0.557757251155 0.289926512759} H12 27 1
1 {} {0.37221672335 0.595628056334 0.442240945454} H13 28 1
1 {} {0.484099335516 0.468055820522 0.393350665933} H14 29 1
1 {} {0.446733681577 0.383832195496 0.222698879305} H15 30 1
1 {} {0.351681181536 0.363557632936 0.469679671693} H16 31 1
1 {} {0.425940101711 0.386049959092 0.539586013469} H17 32 1
1 {} {0.323623649713 0.475139512471 0.577916311173} H18 33 1
1 {} {0.368733989126 0.491460641346 0.633431973386} H19 34 1
1 {} {0.463999850991 0.533122798815 0.29677005918} H20 35 1
1 {} {0.302504706003 0.606733418944 0.23236112519} H21 36 1
6 {} {0.668977813519 0.65380779813 0.468151097918} C4 37 1
14 {} {0.636355646669 0.592546501134 0.464984171544} Si6 38 1
14 {} {0.637582316354 0.732807473079 0.417850852394} Si7 39 1
8 {} {0.56991036849 0.597380779667 0.361952193155} O5 40 1
8 {} {0.634369953866 0.502308715839 0.443073277143} O6 41 1
6 {} {0.620405473867 0.606324454105 0.62933483641} C5 42 1
6 {} {0.5846000799 0.777325918528 0.465270821042} C6 43 1
8 {} {0.637040065386 0.713294801935 0.308039857964} O7 44 1
8 {} {0.680063865438 0.784682664257 0.435372753924} O8 45 1
14 {} {0.629063578209 0.420817205468 0.42363336631} Si8 46 1
7 {} {0.579141665966 0.370197909054 0.428811820836} N4 47 1
14 {} {0.561406907394 0.324366275995 0.352160268227} Si9 48 1
14 {} {0.555722573557 0.369361088684 0.554231436405} Si10 49 1
7 {} {0.592195911339 0.387210826787 0.617986523211} N5 50 1
7 {} {0.592448410848 0.256679845263 0.301217404901} N6 51 1
1 {} {0.640495364518 0.644288561315 0.534796407681} H22 52 1
1 {} {0.70492843718 0.648913605603 0.46557332493} H23 53 1
1 {} {0.594716744361 0.618003284841 0.297386514327} H24 54 1
1 {} {0.606012794885 0.629193527033 0.707988620539} H25 55 1
1 {} {0.673804511426 0.479746007399 0.621515679031} H26 56 1
1 {} {0.557204866222 0.599512274976 0.520801711522} H27 57 1
1 {} {0.582978299345 0.828730158588 0.435960370596} H28 58 1
1 {} {0.586846632791 0.784588349779 0.538974255641} H29 59 1
1 {} {0.55061867879 0.756931313423 0.453807994766} H30 60 1
1 {} {0.636002076526 0.753381799703 0.268492358509} H31 61 1
1 {} {0.679332827131 0.811475161949 0.48694878582} H32 62 1
1 {} {0.635712630864 0.419389845199 0.318058697163} H33 63 1
1 {} {0.667572358322 0.403384659757 0.474631104977} H34 64 1
1 {} {0.519299639968 0.292832620232 0.382139007165} H35 65 1
1 {} {0.552277151219 0.367205384346 0.271585855564} H36 66 1
1 {} {0.516519111086 0.417694572151 0.570224322989} H37 67 1
1 {} {0.537591029144 0.295095114187 0.556783517212} H38 68 1
1 {} {0.5938725013 0.433744293818 0.647067311112} H39 69 1
1 {} {0.618330449407 0.359335257967 0.646855561127} H40 70 1
1 {} {0.617187868324 0.271149530269 0.259582235551} H41 71 1
1 {} {0.601279805737 0.217717256535 0.340500270927} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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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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Table string {{}}
Type string atom
UseColor int 0
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@data
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