iterations/neb0_image05_iter28.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 {} {0.213027788267 0.527271226023 0.322576697878} C1 1 1
14 {} {0.266934073973 0.490227685547 0.280798459729} Si1 2 1
14 {} {0.166326453227 0.535702788822 0.24161233718} Si2 3 1
8 {} {0.279507359636 0.523140459162 0.182858065926} O1 4 1
8 {} {0.306788631222 0.51063084281 0.35179318576} O2 5 1
6 {} {0.264939216591 0.397039458651 0.27384677151} C2 6 1
6 {} {0.134769094442 0.455986616019 0.22388274625} C3 7 1
8 {} {0.190755965684 0.56166464841 0.14732492281} O3 8 1
8 {} {0.130950484401 0.596746945978 0.268730252256} O4 9 1
14 {} {0.358304629374 0.539531416619 0.35688666468} Si3 10 1
7 {} {0.392856819157 0.476341528712 0.39851698691} N1 11 1
14 {} {0.446973565805 0.474720832123 0.356319783394} Si4 12 1
14 {} {0.372646216648 0.422243799109 0.481490769194} Si5 13 1
7 {} {0.343553945464 0.460142057822 0.566875424898} N2 14 1
7 {} {0.467359925725 0.555542848862 0.360148591728} N3 15 1
1 {} {0.201390008073 0.498671222131 0.381045317493} H1 16 1
1 {} {0.220871754538 0.578120817873 0.346697412689} H2 17 1
1 {} {0.254039625074 0.543470272453 0.152185767767} H3 18 1
1 {} {0.259773774621 0.374009777099 0.339664950937} H4 19 1
1 {} {0.296660828776 0.378008098008 0.247078394878} H5 20 1
1 {} {0.238162901374 0.380022093465 0.229102046061} H6 21 1
1 {} {0.108257049145 0.462269309719 0.173846060602} H7 22 1
1 {} {0.119216654724 0.43831843258 0.286089001048} H8 23 1
1 {} {0.157142737519 0.416141142835 0.200271705132} H9 24 1
1 {} {0.172219302485 0.584735044489 0.104144980056} H10 25 1
1 {} {0.102560703848 0.584364657576 0.294760998654} H11 26 1
1 {} {0.37473137196 0.559462735113 0.26704519951} H12 27 1
1 {} {0.357252994494 0.59836498676 0.418050344069} H13 28 1
1 {} {0.471585695748 0.42318049742 0.409803175838} H14 29 1
1 {} {0.449474045067 0.456578006139 0.259703646095} H15 30 1
1 {} {0.341250128938 0.373128121162 0.441061417984} H16 31 1
1 {} {0.412243789968 0.388106965328 0.520509333732} H17 32 1
1 {} {0.311960725822 0.476662657637 0.555727688084} H18 33 1
1 {} {0.359582655559 0.490645682193 0.610743139413} H19 34 1
1 {} {0.492007623315 0.568940948645 0.316885502857} H20 35 1
1 {} {0.472562481432 0.577223322428 0.42070219444} H21 36 1
6 {} {0.647750172435 0.638877379202 0.489979508958} C4 37 1
14 {} {0.608401509222 0.575112082207 0.442975618944} Si6 38 1
14 {} {0.644917311024 0.725409285258 0.445083636759} Si7 39 1
8 {} {0.604943161724 0.583237052859 0.333285835107} O5 40 1
8 {} {0.627626891544 0.499985432637 0.466423654159} O6 41 1
6 {} {0.551928037121 0.581231324912 0.493996903761} C5 42 1
6 {} {0.597290212478 0.775698423045 0.489910409009} C6 43 1
8 {} {0.640528268965 0.714449814959 0.334654594297} O7 44 1
8 {} {0.692522321941 0.766711957487 0.460727026612} O8 45 1
14 {} {0.638071025391 0.422062221398 0.438492720222} Si8 46 1
7 {} {0.592738890236 0.369969115624 0.456772335628} N4 47 1
14 {} {0.573142700741 0.320634338661 0.36805727097} Si9 48 1
14 {} {0.567937671751 0.366527396839 0.562967824062} Si10 49 1
7 {} {0.603388286313 0.385424672745 0.649833854829} N5 50 1
7 {} {0.608039427133 0.257924063702 0.330602164165} N6 51 1
1 {} {0.64318253457 0.640101864886 0.562975632858} H22 52 1
1 {} {0.681775139264 0.620127672081 0.47758142838} H23 53 1
1 {} {0.617591844746 0.62519501085 0.310784982921} H24 54 1
1 {} {0.551747136797 0.5717834012 0.566191021012} H25 55 1
1 {} {0.53119400747 0.542778982745 0.462034445348} H26 56 1
1 {} {0.536716343604 0.630581219376 0.481329228352} H27 57 1
1 {} {0.596520784693 0.826113446484 0.460492263918} H28 58 1
1 {} {0.599335452964 0.781242741781 0.562849238131} H29 59 1
1 {} {0.565209472148 0.751568319917 0.47473675444} H30 60 1
1 {} {0.648582699052 0.751801898003 0.296656929438} H31 61 1
1 {} {0.692838360321 0.801664699035 0.505426411647} H32 62 1
1 {} {0.649560790194 0.417118457078 0.341816586021} H33 63 1
1 {} {0.677263903763 0.40182394435 0.493409430978} H34 64 1
1 {} {0.531399468622 0.288783890056 0.401086982582} H35 65 1
1 {} {0.564988221585 0.363577358645 0.288690653046} H36 66 1
1 {} {0.530766626897 0.415974337994 0.569715337816} H37 67 1
1 {} {0.550849951885 0.297114870196 0.574889064542} H38 68 1
1 {} {0.609721583027 0.433894693697 0.665038908555} H39 69 1
1 {} {0.630201467924 0.356282356777 0.663228534773} H40 70 1
1 {} {0.632733325396 0.269075545571 0.286453020063} H41 71 1
1 {} {0.61763182593 0.220085738852 0.371877994747} 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
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end