iterations/neb0_image06_iter54.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_image06
@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 {} {0.216822194443 0.526552453713 0.328450831548} C1 1 1
14 {} {0.270690772912 0.489395911699 0.286990157088} Si1 2 1
14 {} {0.170266751117 0.534890811053 0.24790094334} Si2 3 1
8 {} {0.28312151597 0.520499531055 0.187918125681} O1 4 1
8 {} {0.309623883766 0.51164484438 0.358400021179} O2 5 1
6 {} {0.269042821618 0.396081657963 0.280914783793} C2 6 1
6 {} {0.138747222794 0.45523013792 0.229982585052} C3 7 1
8 {} {0.194761538394 0.561932874373 0.154282192031} O3 8 1
8 {} {0.134693745247 0.595327615375 0.276218947664} O4 9 1
14 {} {0.361286469524 0.539054684744 0.362453856403} Si3 10 1
7 {} {0.394421206783 0.473698374678 0.402572679931} N1 11 1
14 {} {0.446243190701 0.472175005481 0.351538958923} Si4 12 1
14 {} {0.376030554574 0.420862155293 0.487848704709} Si5 13 1
7 {} {0.347235790345 0.459115079298 0.573983466622} N2 14 1
7 {} {0.457093438466 0.557563717149 0.339614160595} N3 15 1
1 {} {0.205479035361 0.498082106841 0.387208379076} H1 16 1
1 {} {0.225103668426 0.577308861508 0.352322070943} H2 17 1
1 {} {0.25807495012 0.542689482904 0.157982092407} H3 18 1
1 {} {0.263769284068 0.372838539415 0.346576002868} H4 19 1
1 {} {0.300733288404 0.376845910237 0.254133449398} H5 20 1
1 {} {0.242259740174 0.379274125055 0.236036951141} H6 21 1
1 {} {0.112215414502 0.461724449228 0.180134513578} H7 22 1
1 {} {0.123157534802 0.43797776834 0.292349150183} H8 23 1
1 {} {0.160861666415 0.414997811993 0.206612412672} H9 24 1
1 {} {0.176016235139 0.584280613237 0.110780462962} H10 25 1
1 {} {0.106357855455 0.582413965734 0.302101327939} H11 26 1
1 {} {0.377546420678 0.558742944355 0.273160157055} H12 27 1
1 {} {0.361569930442 0.59739724113 0.424829320729} H13 28 1
1 {} {0.475479711805 0.430136763518 0.409563870235} H14 29 1
1 {} {0.450250979009 0.444751576367 0.258517347487} H15 30 1
1 {} {0.344673537264 0.370938876878 0.449443685923} H16 31 1
1 {} {0.416120597765 0.387566799286 0.526883829341} H17 32 1
1 {} {0.315779309554 0.476010416456 0.56252795217} H18 33 1
1 {} {0.363055899173 0.490227112504 0.617416381463} H19 34 1
1 {} {0.489047612843 0.565218836657 0.317555385106} H20 35 1
1 {} {0.453414371968 0.581698809243 0.398747485803} H21 36 1
6 {} {0.648970300941 0.640884130738 0.483718430386} C4 37 1
14 {} {0.609378575722 0.577468091638 0.442105215648} Si6 38 1
14 {} {0.64216778003 0.726850839878 0.438023963351} Si7 39 1
8 {} {0.598260684439 0.585653115015 0.334513943286} O5 40 1
8 {} {0.627145020126 0.500978943269 0.460162802816} O6 41 1
6 {} {0.557198547171 0.582133728626 0.506210913438} C5 42 1
6 {} {0.593468252471 0.776085949743 0.482751469308} C6 43 1
8 {} {0.637919373977 0.714942203386 0.327622528021} O7 44 1
8 {} {0.68883632401 0.770569066974 0.453109849788} O8 45 1
14 {} {0.634780567118 0.422112999566 0.431922430997} Si8 46 1
7 {} {0.588848762492 0.371369749253 0.451350639255} N4 47 1
14 {} {0.568977910653 0.32138643326 0.361202376215} Si9 48 1
14 {} {0.564131809559 0.366824256408 0.556880912005} Si10 49 1
7 {} {0.599407722085 0.385887179777 0.642849880388} N5 50 1
7 {} {0.603849015395 0.258516537504 0.323579205084} N6 51 1
1 {} {0.641899657367 0.641708219246 0.555977443655} H22 52 1
1 {} {0.683835140441 0.625575651249 0.473499829618} H23 53 1
1 {} {0.611860616756 0.624510722009 0.306069102253} H24 54 1
1 {} {0.558057179445 0.580793618016 0.578582202688} H25 55 1
1 {} {0.542847803787 0.53584137111 0.480992909397} H26 56 1
1 {} {0.536572880394 0.625868837871 0.48376017328} H27 57 1
1 {} {0.592537050512 0.826648593753 0.453558812378} H28 58 1
1 {} {0.595525664798 0.781974467323 0.555763164791} H29 59 1
1 {} {0.56110709036 0.752456781597 0.468112163956} H30 60 1
1 {} {0.644635680787 0.752525275989 0.288981147908} H31 61 1
1 {} {0.68884184027 0.804002876596 0.499778741268} H32 62 1
1 {} {0.64549823268 0.417402035524 0.335388363124} H33 63 1
1 {} {0.673875831106 0.401526992924 0.487227602202} H34 64 1
1 {} {0.52745266644 0.289509973922 0.394876002351} H35 65 1
1 {} {0.561030626178 0.3644209131 0.282632218882} H36 66 1
1 {} {0.526833138404 0.416462529915 0.565690908039} H37 67 1
1 {} {0.546905272438 0.297578433944 0.568697113709} H38 68 1
1 {} {0.605572195223 0.43488758708 0.659411045403} H39 69 1
1 {} {0.626824723615 0.356861910546 0.657574529733} H40 70 1
1 {} {0.628362154577 0.269676690653 0.279328565023} H41 71 1
1 {} {0.613213684885 0.220258450471 0.363948625836} 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}}}
@end
@data
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@end
@Columns AsymmetricBond
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
@end
@data
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@Columns Subset
Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end