iterations/neb0_image09_iter76.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 {} {0.224025073879 0.524552808296 0.340337740962} C1 1 1
14 {} {0.277903409854 0.486782551419 0.299587555223} Si1 2 1
14 {} {0.176652519212 0.533872999914 0.258791387763} Si2 3 1
8 {} {0.289336222472 0.521587003149 0.203211762431} O1 4 1
8 {} {0.32634480403 0.505871513935 0.356239183265} O2 5 1
6 {} {0.274961142147 0.395796925734 0.290950672591} C2 6 1
6 {} {0.144384560133 0.45435735931 0.240152531083} C3 7 1
8 {} {0.20048378854 0.559662047971 0.163168402992} O3 8 1
8 {} {0.13996047739 0.595010773858 0.283863727255} O4 9 1
14 {} {0.375745294029 0.546314207176 0.375947960632} Si3 10 1
7 {} {0.407988976308 0.483255374018 0.416295649011} N1 11 1
14 {} {0.463341510862 0.479446060112 0.36911129956} Si4 12 1
14 {} {0.381847133455 0.418937287866 0.502722361573} Si5 13 1
7 {} {0.352658604835 0.464111442937 0.586589399095} N2 14 1
7 {} {0.471665492837 0.550138655596 0.412382299452} N3 15 1
1 {} {0.210451986534 0.496827459235 0.398308075927} H1 16 1
1 {} {0.229981397906 0.576856324973 0.363652827226} H2 17 1
1 {} {0.265072448284 0.54144487762 0.17091410355} H3 18 1
1 {} {0.270174611707 0.372160492529 0.355456378349} H4 19 1
1 {} {0.30657918628 0.377234946576 0.264309342757} H5 20 1
1 {} {0.2490682691 0.378130203879 0.246991976413} H6 21 1
1 {} {0.117750006633 0.459379867864 0.189723662406} H7 22 1
1 {} {0.129268207083 0.43604368247 0.302777719521} H8 23 1
1 {} {0.167632362678 0.415080654151 0.216907361282} H9 24 1
1 {} {0.182919448136 0.582980975618 0.12010169665} H10 25 1
1 {} {0.112435066471 0.583767802037 0.311341676214} H11 26 1
1 {} {0.396342274948 0.581578571553 0.281488182838} H12 27 1
1 {} {0.367445876007 0.597444873006 0.435809381702} H13 28 1
1 {} {0.478015610252 0.411837465165 0.428182682779} H14 29 1
1 {} {0.463429317345 0.477090217925 0.286176405473} H15 30 1
1 {} {0.350271249434 0.369063588078 0.451193946807} H16 31 1
1 {} {0.427004326257 0.385283224615 0.536057455519} H17 32 1
1 {} {0.317793106757 0.47265866068 0.56633897905} H18 33 1
1 {} {0.375272548189 0.488972618001 0.628987693099} H19 34 1
1 {} {0.502674092065 0.544024725128 0.324324530696} H20 35 1
1 {} {0.476391215462 0.545265278448 0.450064288976} H21 36 1
6 {} {0.630840730426 0.662565815335 0.476479725674} C4 37 1
14 {} {0.600491822807 0.579856455437 0.44128515949} Si6 38 1
14 {} {0.626921417992 0.739288338336 0.424803950932} Si7 39 1
8 {} {0.602667094757 0.582997281793 0.314239850686} O5 40 1
8 {} {0.609634230414 0.499788055399 0.437811406248} O6 41 1
6 {} {0.538703403481 0.589479602361 0.485083734455} C5 42 1
6 {} {0.58645296285 0.778226442147 0.474537757514} C6 43 1
8 {} {0.631947686793 0.710251199956 0.317190489711} O7 44 1
8 {} {0.679804579784 0.754373712755 0.448520126478} O8 45 1
14 {} {0.626705129567 0.416780277965 0.421578510669} Si8 46 1
7 {} {0.579526426568 0.368755699794 0.437705547433} N4 47 1
14 {} {0.563812379718 0.32237423657 0.352258395645} Si9 48 1
14 {} {0.557834948796 0.370742674779 0.546670877001} Si10 49 1
7 {} {0.592776484288 0.387154189185 0.633680830667} N5 50 1
7 {} {0.598153367008 0.261370221207 0.316060151243} N6 51 1
1 {} {0.619923721815 0.6371644506 0.548469855431} H22 52 1
1 {} {0.663475152132 0.601976363927 0.436680706783} H23 53 1
1 {} {0.610052996107 0.62669655537 0.29631115196} H24 54 1
1 {} {0.525985610017 0.562671776564 0.552008929504} H25 55 1
1 {} {0.536172322503 0.546700003674 0.406637690341} H26 56 1
1 {} {0.532151457835 0.651396872935 0.466996230285} H27 57 1
1 {} {0.58854192726 0.825878225538 0.443327211973} H28 58 1
1 {} {0.589871412194 0.782072054491 0.546860090045} H29 59 1
1 {} {0.557280464299 0.750665877426 0.457881482974} H30 60 1
1 {} {0.638873489236 0.752580552638 0.288390001462} H31 61 1
1 {} {0.681886059137 0.801148591161 0.486704242001} H32 62 1
1 {} {0.639885965546 0.421296805552 0.323885766542} H33 63 1
1 {} {0.66755601675 0.403171455137 0.477238279571} H34 64 1
1 {} {0.522972067928 0.293758302522 0.385597864497} H35 65 1
1 {} {0.554792095157 0.366391379919 0.272518580757} H36 66 1
1 {} {0.520743600628 0.416573306948 0.547754893285} H37 67 1
1 {} {0.541178039789 0.300768645718 0.556562142221} H38 68 1
1 {} {0.599645026851 0.436932139344 0.649547963018} H39 69 1
1 {} {0.618239806684 0.357813422109 0.643597215693} H40 70 1
1 {} {0.622143466772 0.271627193017 0.270403777233} H41 71 1
1 {} {0.606762862861 0.223191247838 0.356067268926} 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
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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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@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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