iterations/neb0_image06_iter12.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 {} {0.21549917789 0.52680011951 0.326678318364} C1 1 1
14 {} {0.269440137529 0.489828604257 0.284904868153} Si1 2 1
14 {} {0.168803446082 0.53526467397 0.245690478496} Si2 3 1
8 {} {0.282030208414 0.52290819803 0.187084755396} O1 4 1
8 {} {0.309427182076 0.510148475435 0.355813190941} O2 5 1
6 {} {0.267480327364 0.396638857412 0.277870855875} C2 6 1
6 {} {0.137258680196 0.455563118167 0.227949472785} C3 7 1
8 {} {0.193319377412 0.561168804017 0.151466575747} O3 8 1
8 {} {0.133460837808 0.596363971388 0.272639489602} O4 9 1
14 {} {0.360912212653 0.539029117086 0.360941103383} Si3 10 1
7 {} {0.395505588526 0.476055781459 0.402694866079} N1 11 1
14 {} {0.449577693489 0.474113889431 0.36100953499} Si4 12 1
14 {} {0.375222732661 0.421932336799 0.485519484834} Si5 13 1
7 {} {0.346107501746 0.459712176033 0.570822226013} N2 14 1
7 {} {0.470589592416 0.554567273455 0.365633694328} N3 15 1
1 {} {0.203893300287 0.498190866521 0.385168175699} H1 16 1
1 {} {0.223344533136 0.57762984773 0.350868373285} H2 17 1
1 {} {0.256500005608 0.543026079801 0.156332978365} H3 18 1
1 {} {0.262318016727 0.373653658902 0.343706039168} H4 19 1
1 {} {0.299193418603 0.377604188362 0.251105313935} H5 20 1
1 {} {0.240698660041 0.379534788452 0.233182237586} H6 21 1
1 {} {0.110741422456 0.461769007783 0.177897409895} H7 22 1
1 {} {0.121729809371 0.437829943795 0.290148795862} H8 23 1
1 {} {0.159673201361 0.415772821552 0.204341260798} H9 24 1
1 {} {0.174811711737 0.584218477067 0.108222762354} H10 25 1
1 {} {0.105069345824 0.584057888226 0.29872047804} H11 26 1
1 {} {0.377271148748 0.558995334061 0.271099059259} H12 27 1
1 {} {0.35976932761 0.597846225209 0.421994953216} H13 28 1
1 {} {0.474089393076 0.422441303877 0.414156164693} H14 29 1
1 {} {0.452197515687 0.457003875359 0.264655775285} H15 30 1
1 {} {0.343791992378 0.372766929633 0.445109895471} H16 31 1
1 {} {0.414724017527 0.387670100839 0.524615616397} H17 32 1
1 {} {0.314515059415 0.476196349556 0.559822859942} H18 33 1
1 {} {0.362126742099 0.490101611309 0.614762862056} H19 34 1
1 {} {0.494632354309 0.569037239311 0.322029735153} H20 35 1
1 {} {0.476352833668 0.576531586469 0.425565706982} H21 36 1
6 {} {0.644800355862 0.639076423017 0.485947521574} C4 37 1
14 {} {0.605566505063 0.575307734358 0.438325951505} Si6 38 1
14 {} {0.642336772721 0.725641954044 0.44109567676} Si7 39 1
8 {} {0.602751268141 0.583516873747 0.328591579963} O5 40 1
8 {} {0.624948062108 0.500409449581 0.462315600141} O6 41 1
6 {} {0.549084020748 0.581841556311 0.488629829635} C5 42 1
6 {} {0.594754879071 0.776122315297 0.485834675147} C6 43 1
8 {} {0.638080318899 0.714872284137 0.330614479329} O7 44 1
8 {} {0.689921397347 0.767041200501 0.456811968767} O8 45 1
14 {} {0.635510291954 0.422557248189 0.434482787729} Si8 46 1
7 {} {0.590196010016 0.370348916848 0.452557993677} N4 47 1
14 {} {0.570687722545 0.321088516648 0.364095948042} Si9 48 1
14 {} {0.565435978453 0.36709065493 0.558962880509} Si10 49 1
7 {} {0.600718606924 0.385805066485 0.645773962387} N5 50 1
7 {} {0.6056529478 0.258410551083 0.326679500866} N6 51 1
1 {} {0.640556645315 0.640548760411 0.558989047652} H22 52 1
1 {} {0.67882109945 0.620288801015 0.473526151024} H23 53 1
1 {} {0.61520769983 0.6257777604 0.306640056769} H24 54 1
1 {} {0.548600451789 0.57156198882 0.560608239011} H25 55 1
1 {} {0.52795667579 0.543928073538 0.457004795742} H26 56 1
1 {} {0.533981856811 0.631042150654 0.476616531266} H27 57 1
1 {} {0.593990524492 0.826563030083 0.456441815496} H28 58 1
1 {} {0.596806649751 0.781645917346 0.558781445648} H29 59 1
1 {} {0.562681638558 0.751982240668 0.470656769228} H30 60 1
1 {} {0.646061645883 0.752301550765 0.292684575957} H31 61 1
1 {} {0.690296696247 0.802083324055 0.501413910423} H32 62 1
1 {} {0.647050671026 0.41752864255 0.337682893502} H33 63 1
1 {} {0.674696588459 0.402239082898 0.489250611684} H34 64 1
1 {} {0.528879741632 0.289197403075 0.396953851503} H35 65 1
1 {} {0.562465929656 0.36402624155 0.284561785788} H36 66 1
1 {} {0.528303188137 0.416506003843 0.565497928873} H37 67 1
1 {} {0.548301903586 0.297606296778 0.570858419474} H38 68 1
1 {} {0.607289670858 0.43441453728 0.661031097338} H39 69 1
1 {} {0.627765569555 0.356712703205 0.659190342179} H40 70 1
1 {} {0.63025775725 0.269548941914 0.282508412717} H41 71 1
1 {} {0.615181616383 0.220695241256 0.367963709153} 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}}}
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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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Type string atom
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@data
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