iterations/neb0_image08_iter38.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_image08
@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 {} {0.223670429652 0.525339128724 0.339938167938} C1 1 1
14 {} {0.277202926769 0.488097697114 0.298058399817} Si1 2 1
14 {} {0.17725226604 0.533810629017 0.259067658285} Si2 3 1
8 {} {0.289981368497 0.519923630172 0.199657381234} O1 4 1
8 {} {0.315760216144 0.510690120586 0.370376495719} O2 5 1
6 {} {0.275806973392 0.394883565454 0.291681280988} C2 6 1
6 {} {0.145648508969 0.454147946065 0.241332091332} C3 7 1
8 {} {0.201772894432 0.560746716025 0.165336893827} O3 8 1
8 {} {0.141788484074 0.594215261307 0.287071174485} O4 9 1
14 {} {0.36768784599 0.537610323177 0.372657104361} Si3 10 1
7 {} {0.398860967433 0.470121583901 0.412897572759} N1 11 1
14 {} {0.447281239591 0.466054736852 0.350443013992} Si4 12 1
14 {} {0.382145441821 0.418981743984 0.500488882306} Si5 13 1
7 {} {0.353747349424 0.457627468 0.586450477443} N2 14 1
7 {} {0.444692926241 0.562171262569 0.322602110031} N3 15 1
1 {} {0.212242159882 0.496723198686 0.398526110407} H1 16 1
1 {} {0.23199302814 0.576108353717 0.363914506324} H2 17 1
1 {} {0.264884871267 0.541505238251 0.169234418772} H3 18 1
1 {} {0.270528665404 0.371648041505 0.357219450547} H4 19 1
1 {} {0.307453101034 0.375632371464 0.264987190138} H5 20 1
1 {} {0.249032660597 0.378120053171 0.246875422891} H6 21 1
1 {} {0.119121055419 0.460569604132 0.19138668244} H7 22 1
1 {} {0.130021886131 0.436722759449 0.303670269301} H8 23 1
1 {} {0.167818301848 0.413979631723 0.217936493414} H9 24 1
1 {} {0.182836832609 0.58291476959 0.121818928035} H10 25 1
1 {} {0.113348670838 0.581603380647 0.312785028186} H11 26 1
1 {} {0.383495357756 0.556854683563 0.283182148212} H12 27 1
1 {} {0.36858986847 0.596105849937 0.43567000948} H13 28 1
1 {} {0.481698168811 0.433701042366 0.416767393252} H14 29 1
1 {} {0.456318399969 0.436557467379 0.262229762554} H15 30 1
1 {} {0.350913747961 0.368379267894 0.460615233097} H16 31 1
1 {} {0.42307989005 0.386136101734 0.537728502341} H17 32 1
1 {} {0.32259540657 0.475028863044 0.573878416713} H18 33 1
1 {} {0.369870162642 0.488960656233 0.628862474723} H19 34 1
1 {} {0.487607365693 0.562393280204 0.320208831163} H20 35 1
1 {} {0.43245139989 0.584966822754 0.383888719484} H21 36 1
6 {} {0.64720577844 0.644105414815 0.472798204407} C4 37 1
14 {} {0.609148379879 0.581333338948 0.436897852981} Si6 38 1
14 {} {0.636152263749 0.729109002263 0.426541691968} Si7 39 1
8 {} {0.590441158928 0.587729799148 0.330142116432} O5 40 1
8 {} {0.621543803342 0.50153491435 0.448241496437} O6 41 1
6 {} {0.561433118873 0.588361428498 0.514337653217} C5 42 1
6 {} {0.586785733517 0.777119761707 0.471991404797} C6 43 1
8 {} {0.630730432905 0.716313109543 0.316639844604} O7 44 1
8 {} {0.682766434862 0.772778302573 0.441339910148} O8 45 1
14 {} {0.628110715259 0.422936426423 0.42182426326} Si8 46 1
7 {} {0.581795547304 0.371637495574 0.438696013228} N4 47 1
14 {} {0.562479398504 0.322432830662 0.351426400309} Si9 48 1
14 {} {0.557615206216 0.368079393841 0.547211202372} Si10 49 1
7 {} {0.593358761494 0.386751525638 0.631436652049} N5 50 1
7 {} {0.596846134409 0.259182624866 0.312044782366} N6 51 1
1 {} {0.635517821193 0.642524704668 0.543519670253} H22 52 1
1 {} {0.681941864965 0.628845025343 0.46347952605} H23 53 1
1 {} {0.603809274466 0.625075508841 0.295668284777} H24 54 1
1 {} {0.558526342093 0.588221008542 0.589183632001} H25 55 1
1 {} {0.560495511586 0.528408724793 0.490066595471} H26 56 1
1 {} {0.534589834066 0.622120499174 0.478698777898} H27 57 1
1 {} {0.585813977098 0.82771171834 0.442509180593} H28 58 1
1 {} {0.588601394345 0.783218642688 0.544916828243} H29 59 1
1 {} {0.554440996797 0.753592621492 0.456892048354} H30 60 1
1 {} {0.637496359622 0.753691450764 0.277804438994} H31 61 1
1 {} {0.682321942302 0.805638641796 0.488469072162} H32 62 1
1 {} {0.638729103968 0.418505147276 0.323530351003} H33 63 1
1 {} {0.667169390511 0.402759802176 0.476381285856} H34 64 1
1 {} {0.520541270155 0.290525614581 0.383866958513} H35 65 1
1 {} {0.554013581682 0.365715593439 0.271663055093} H36 66 1
1 {} {0.521039925595 0.417876518061 0.557934497588} H37 67 1
1 {} {0.539916105738 0.298366268933 0.557591862594} H38 68 1
1 {} {0.598731343294 0.435444649614 0.648051022059} H39 69 1
1 {} {0.62038421636 0.358016864686 0.646950265002} H40 70 1
1 {} {0.621541176838 0.270955089741 0.268595016225} H41 71 1
1 {} {0.606442714313 0.221650228233 0.353021544092} 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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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
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@data
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