iterations/neb0_image05_iter30.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_image05
@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 {} {0.213066412753 0.527264009715 0.322597937188} C1 1 1
14 {} {0.266944347412 0.490192092758 0.280793214695} Si1 2 1
14 {} {0.166362868947 0.535696584206 0.241662615184} Si2 3 1
8 {} {0.279548923078 0.523054578369 0.182862719425} O1 4 1
8 {} {0.306820953988 0.510678016453 0.351898359207} O2 5 1
6 {} {0.264972381681 0.397008340444 0.273925904304} C2 6 1
6 {} {0.134811407046 0.455976584727 0.223929532517} C3 7 1
8 {} {0.190771133994 0.56168619223 0.147347415615} O3 8 1
8 {} {0.13097392314 0.596711892766 0.268842041144} O4 9 1
14 {} {0.358304697633 0.539521681568 0.356954431091} Si3 10 1
7 {} {0.392856312277 0.476296848334 0.398459935998} N1 11 1
14 {} {0.446909796169 0.474723897447 0.355977745458} Si4 12 1
14 {} {0.37266181108 0.42221137204 0.481574387249} Si5 13 1
7 {} {0.343584294204 0.460133790182 0.566981436587} N2 14 1
7 {} {0.467011123357 0.555689887757 0.359577257365} N3 15 1
1 {} {0.201426166757 0.498678070108 0.381087364818} H1 16 1
1 {} {0.220912558713 0.578115012395 0.346716433607} H2 17 1
1 {} {0.254074188096 0.543461168555 0.152208164826} H3 18 1
1 {} {0.259793144138 0.373974345669 0.339736827398} H4 19 1
1 {} {0.296686432976 0.377985088142 0.247139732226} H5 20 1
1 {} {0.238189648539 0.380022564186 0.229153848928} H6 21 1
1 {} {0.108290893963 0.462269862046 0.173893687402} H7 22 1
1 {} {0.119247432968 0.438320659715 0.286139940187} H8 23 1
1 {} {0.157165154696 0.416102179407 0.200322092274} H9 24 1
1 {} {0.172236377608 0.58473417466 0.104220869195} H10 25 1
1 {} {0.102598302788 0.584305528413 0.294843965901} H11 26 1
1 {} {0.374742290623 0.559457341989 0.267086177683} H12 27 1
1 {} {0.357283523434 0.59836939956 0.418144547613} H13 28 1
1 {} {0.471623140023 0.423331588165 0.409712500026} H14 29 1
1 {} {0.449404935011 0.456219719792 0.259528255442} H15 30 1
1 {} {0.341252605598 0.373056174743 0.441136322497} H16 31 1
1 {} {0.412278498673 0.388095109717 0.520558737383} H17 32 1
1 {} {0.311979119692 0.476657759623 0.555777880954} H18 33 1
1 {} {0.359590963955 0.49064591979 0.610783740763} H19 34 1
1 {} {0.491941360926 0.568750250786 0.316600332111} H20 35 1
1 {} {0.471988655793 0.577356341716 0.420188796094} H21 36 1
6 {} {0.647887538283 0.638958038229 0.489947266584} C4 37 1
14 {} {0.60848571571 0.575153159029 0.443184571618} Si6 38 1
14 {} {0.644927360778 0.725466787191 0.44500224879} Si7 39 1
8 {} {0.604806413145 0.583312774059 0.333469131899} O5 40 1
8 {} {0.627691339239 0.500017835793 0.466364700313} O6 41 1
6 {} {0.552068979406 0.581301609047 0.494398156325} C5 42 1
6 {} {0.597258193395 0.775712931856 0.489853848519} C6 43 1
8 {} {0.640502388245 0.714464553335 0.334592936356} O7 44 1
8 {} {0.692511810185 0.766774799961 0.460594097242} O8 45 1
14 {} {0.638056262046 0.422076407555 0.438519676872} Si8 46 1
7 {} {0.592686459402 0.36994971185 0.456680394963} N4 47 1
14 {} {0.573110212353 0.320673428725 0.368091465263} Si9 48 1
14 {} {0.567962806115 0.366608114667 0.56304694301} Si10 49 1
7 {} {0.603118084496 0.38535348647 0.649460196659} N5 50 1
7 {} {0.608054302206 0.257812347289 0.330530713775} N6 51 1
1 {} {0.64322008529 0.64013131277 0.562892329978} H22 52 1
1 {} {0.681947281094 0.620268552505 0.477557749296} H23 53 1
1 {} {0.617501549709 0.625157705687 0.310772037139} H24 54 1
1 {} {0.552003120828 0.572056663129 0.566722290893} H25 55 1
1 {} {0.531514385014 0.542532728791 0.462568280576} H26 56 1
1 {} {0.536804740065 0.630410281315 0.481577766252} H27 57 1
1 {} {0.596493539789 0.826130881211 0.460435726414} H28 58 1
1 {} {0.599312226627 0.781266480215 0.562785971091} H29 59 1
1 {} {0.565179789635 0.75158342102 0.474685622213} H30 60 1
1 {} {0.648553854633 0.751806113564 0.296553480376} H31 61 1
1 {} {0.69281844389 0.801728007678 0.505396499052} H32 62 1
1 {} {0.649532412534 0.417129220038 0.341736748355} H33 63 1
1 {} {0.677254383333 0.401828282561 0.493370969395} H34 64 1
1 {} {0.531356928929 0.28879502048 0.401068752958} H35 65 1
1 {} {0.564952116035 0.363624697762 0.288597853595} H36 66 1
1 {} {0.530739266349 0.415928303191 0.569721313711} H37 67 1
1 {} {0.55081813067 0.297087155024 0.574835098842} H38 68 1
1 {} {0.609705746185 0.434121892587 0.665070693338} H39 69 1
1 {} {0.630332369456 0.356121048645 0.663268631574} H40 70 1
1 {} {0.632652137266 0.269060426859 0.286425056512} H41 71 1
1 {} {0.617551696953 0.220144748302 0.371663773104} 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
Order 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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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
@end
@data
@end