iterations/neb0_image09_iter45.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_image09
@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 {} {0.227335864633 0.524716713578 0.34619198388} C1 1 1
14 {} {0.280455594993 0.487415676149 0.304224110441} Si1 2 1
14 {} {0.181134083581 0.533079990328 0.265639323716} Si2 3 1
8 {} {0.293948367859 0.518830850169 0.205909299642} O1 4 1
8 {} {0.317425561693 0.511780959629 0.379010630572} O2 5 1
6 {} {0.279986400059 0.394224252646 0.298468587469} C2 6 1
6 {} {0.149771653799 0.453280143812 0.247877775742} C3 7 1
8 {} {0.205789550066 0.56043741991 0.172281314327} O3 8 1
8 {} {0.145700459034 0.593376825515 0.293691020298} O4 9 1
14 {} {0.369540787737 0.536105518219 0.378215227097} Si3 10 1
7 {} {0.398967457784 0.465609208282 0.415556987236} N1 11 1
14 {} {0.441898150779 0.457399424693 0.339158729204} Si4 12 1
14 {} {0.384762184523 0.41681379842 0.50783301183} Si5 13 1
7 {} {0.357674744082 0.456332696208 0.593763765715} N2 14 1
7 {} {0.425500281187 0.567088711833 0.292503038093} N3 15 1
1 {} {0.216398136053 0.495958324738 0.404950775679} H1 16 1
1 {} {0.236125871946 0.575284865506 0.370333043274} H2 17 1
1 {} {0.268907719084 0.540833069051 0.175662023755} H3 18 1
1 {} {0.274724567946 0.370985166077 0.36400621453} H4 19 1
1 {} {0.311658904851 0.374966501583 0.271853283191} H5 20 1
1 {} {0.253255122391 0.377384484647 0.253704099437} H6 21 1
1 {} {0.123221925132 0.459712143345 0.197938452174} H7 22 1
1 {} {0.134178469246 0.435972525385 0.310290222759} H8 23 1
1 {} {0.171982014973 0.41312801716 0.224569732757} H9 24 1
1 {} {0.186836818766 0.582414400703 0.128505918784} H10 25 1
1 {} {0.117359101673 0.580550927946 0.319951735439} H11 26 1
1 {} {0.384452421802 0.555072120689 0.287779252763} H12 27 1
1 {} {0.37321462962 0.595103458655 0.442103219077} H13 28 1
1 {} {0.483961037824 0.443424932521 0.413295347593} H14 29 1
1 {} {0.457045797332 0.421005039948 0.257582840738} H15 30 1
1 {} {0.3537344819 0.364294299738 0.470092251317} H16 31 1
1 {} {0.426916833708 0.38485379752 0.544406881812} H17 32 1
1 {} {0.326346176962 0.4742950701 0.581529745301} H18 33 1
1 {} {0.373950351289 0.488305516159 0.636102986672} H19 34 1
1 {} {0.47612833899 0.562463434193 0.311735038817} H20 35 1
1 {} {0.395310854142 0.592111455314 0.347031084825} H21 36 1
6 {} {0.652321606399 0.647065765951 0.466270232562} C4 37 1
14 {} {0.615418059836 0.585371438727 0.437963936266} Si6 38 1
14 {} {0.63408863154 0.731100322957 0.418952881861} Si7 39 1
8 {} {0.584419091313 0.590230459689 0.336644590376} O5 40 1
8 {} {0.621420236775 0.502958862524 0.440874916429} O6 41 1
6 {} {0.571774669145 0.59144617684 0.53428674949} C5 42 1
6 {} {0.58295773537 0.77703846851 0.465334160306} C6 43 1
8 {} {0.626700764353 0.71735459993 0.309751139446} O7 44 1
8 {} {0.67947999631 0.777761741898 0.432276243306} O8 45 1
14 {} {0.624756637694 0.423082952454 0.414912216944} Si8 46 1
7 {} {0.577917260805 0.372871041699 0.432810256795} N4 47 1
14 {} {0.558713355179 0.32287348179 0.344823319065} Si9 48 1
14 {} {0.554588995382 0.36806045182 0.542136816616} Si10 49 1
7 {} {0.59053768095 0.386994297566 0.625221724044} N5 50 1
7 {} {0.593052203781 0.26029360605 0.305560986368} N6 51 1
1 {} {0.635067138622 0.643919732665 0.534646113095} H22 52 1
1 {} {0.688068653479 0.636253332376 0.460411378134} H23 53 1
1 {} {0.597062080739 0.624429745951 0.291033972361} H24 54 1
1 {} {0.568421802561 0.60071646837 0.613142920592} H25 55 1
1 {} {0.586859643412 0.517756997499 0.519141600219} H26 56 1
1 {} {0.537361089181 0.612869544249 0.484246631271} H27 57 1
1 {} {0.581896850069 0.827886985334 0.435671539243} H28 58 1
1 {} {0.58461675439 0.783739627176 0.538271821075} H29 59 1
1 {} {0.550350868524 0.754089508885 0.450133944262} H30 60 1
1 {} {0.633184665996 0.7546294443 0.269699610932} H31 61 1
1 {} {0.678465178891 0.80851507654 0.482932293601} H32 62 1
1 {} {0.634705812983 0.418500109126 0.316008139347} H33 63 1
1 {} {0.663771483641 0.402280898406 0.469862394833} H34 64 1
1 {} {0.516615179764 0.290927196152 0.376970371834} H35 65 1
1 {} {0.549962145825 0.366515480902 0.265420263376} H36 66 1
1 {} {0.518749978137 0.41857928025 0.557514021236} H37 67 1
1 {} {0.535997049267 0.298769945275 0.551099449861} H38 68 1
1 {} {0.594976366644 0.435639523004 0.64215312106} H39 69 1
1 {} {0.617881444041 0.358519945309 0.64223456673} H40 70 1
1 {} {0.617563310455 0.271575492233 0.261576044877} H41 71 1
1 {} {0.602352722562 0.222073391408 0.346068723199} 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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@data
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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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Table string {{}}
Type string atom
UseColor int 0
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@data
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