iterations/neb0_image05_iter10.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 {} {0.212885036058 0.527299439463 0.322469594444} C1 1 1
14 {} {0.266821305203 0.490309178418 0.280722982789} Si1 2 1
14 {} {0.166215443012 0.535749073051 0.241464151215} Si2 3 1
8 {} {0.279415290008 0.523347552421 0.182882959941} O1 4 1
8 {} {0.306798427108 0.510590561325 0.351601623564} O2 5 1
6 {} {0.264858876253 0.39713240404 0.273626156686} C2 6 1
6 {} {0.134664265321 0.456041484873 0.223751932114} C3 7 1
8 {} {0.190674935925 0.561624684143 0.147234379922} O3 8 1
8 {} {0.13086980339 0.596817670206 0.268428060024} O4 9 1
14 {} {0.35830660903 0.539480266841 0.356768027137} Si3 10 1
7 {} {0.392984761786 0.476575663585 0.398408472877} N1 11 1
14 {} {0.447024645836 0.474753532805 0.356892667919} Si4 12 1
14 {} {0.372618282652 0.422450226798 0.481279001856} Si5 13 1
7 {} {0.343510114577 0.460176987262 0.566571652166} N2 14 1
7 {} {0.468350080263 0.554818620483 0.361979605133} N3 15 1
1 {} {0.201296634867 0.498661124636 0.380923612345} H1 16 1
1 {} {0.220756146087 0.578112582913 0.346631491174} H2 17 1
1 {} {0.253920783777 0.543498789847 0.152101042032} H3 18 1
1 {} {0.259714111156 0.374116622718 0.339441497478} H4 19 1
1 {} {0.296579254177 0.378059580071 0.246905354177} H5 20 1
1 {} {0.238087993159 0.380007609389 0.228960686353} H6 21 1
1 {} {0.108151765592 0.462257895664 0.173688938937} H7 22 1
1 {} {0.11912655975 0.438305891795 0.285946464547} H8 23 1
1 {} {0.157073416151 0.416243304854 0.200123858182} H9 24 1
1 {} {0.172190484399 0.584709975694 0.103985425982} H10 25 1
1 {} {0.102477036888 0.584524999916 0.294508136164} H11 26 1
1 {} {0.374662289813 0.559467507619 0.266933284481} H12 27 1
1 {} {0.357158849575 0.598299425424 0.417735969053} H13 28 1
1 {} {0.471501425072 0.422837234309 0.409989575685} H14 29 1
1 {} {0.449604318645 0.457563769347 0.260629201172} H15 30 1
1 {} {0.341187224165 0.373233055407 0.4408690795} H16 31 1
1 {} {0.412131860008 0.388124269315 0.520395228234} H17 32 1
1 {} {0.311925042252 0.476673829631 0.55561380604} H18 33 1
1 {} {0.359514667056 0.490581077321 0.610523628499} H19 34 1
1 {} {0.492152147518 0.569580770299 0.317907836547} H20 35 1
1 {} {0.474258704105 0.576948420873 0.421776139508} H21 36 1
6 {} {0.647355307176 0.638565275104 0.490118645714} C4 37 1
14 {} {0.608024018532 0.574833706103 0.442619671068} Si6 38 1
14 {} {0.644964528887 0.725222845693 0.445355402106} Si7 39 1
8 {} {0.605335439056 0.583035582566 0.332757196551} O5 40 1
8 {} {0.627520116548 0.499965145991 0.466575278465} O6 41 1
6 {} {0.551457606846 0.581157741364 0.492642717643} C5 42 1
6 {} {0.597374288689 0.775663446092 0.490074223873} C6 43 1
8 {} {0.640603550625 0.714419162405 0.334831165843} O7 44 1
8 {} {0.692561641343 0.766565394026 0.460995685343} O8 45 1
14 {} {0.638058001168 0.422078415609 0.438605586961} Si8 46 1
7 {} {0.592845430442 0.369998329322 0.457148772605} N4 47 1
14 {} {0.573330093292 0.320461750019 0.368274789519} Si9 48 1
14 {} {0.567898103811 0.366563351664 0.562583927111} Si10 49 1
7 {} {0.603412169708 0.385358904333 0.650208833779} N5 50 1
7 {} {0.608195156833 0.257997991993 0.330897213154} N6 51 1
1 {} {0.643177402911 0.640070469068 0.563201978866} H22 52 1
1 {} {0.681396182866 0.619820828929 0.477728342223} H23 53 1
1 {} {0.617823449226 0.625324062015 0.310831184529} H24 54 1
1 {} {0.551090811439 0.571053629789 0.56444900655} H25 55 1
1 {} {0.530109730149 0.543639390558 0.460817120422} H26 56 1
1 {} {0.536507857486 0.630674557792 0.480752116525} H27 57 1
1 {} {0.596597874796 0.82607938892 0.460646749036} H28 58 1
1 {} {0.599412262103 0.781172703837 0.563021920376} H29 59 1
1 {} {0.565295356292 0.751513801473 0.474871541564} H30 60 1
1 {} {0.648667959907 0.751814423354 0.296895500289} H31 61 1
1 {} {0.692910723762 0.80158128773 0.505595052347} H32 62 1
1 {} {0.649666774894 0.417061315021 0.341920527505} H33 63 1
1 {} {0.677316288766 0.401756625884 0.493513208145} H34 64 1
1 {} {0.531472693097 0.288724527374 0.401145696379} H35 65 1
1 {} {0.56506051802 0.363553798841 0.288730863436} H36 66 1
1 {} {0.530934801215 0.415973809592 0.569687629233} H37 67 1
1 {} {0.550937102154 0.297122507339 0.575072989801} H38 68 1
1 {} {0.609900796196 0.433989531025 0.665234960536} H39 69 1
1 {} {0.630390673018 0.356218547544 0.663436112032} H40 70 1
1 {} {0.632837899841 0.269061055884 0.286746355173} H41 71 1
1 {} {0.617766651907 0.220234559472 0.372148663225} 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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Atom2 reference AsymmetricAtom
Key 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 {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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