iterations/neb0_image05_iter53.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 {} {0.213640843323 0.527212926193 0.32309335819} C1 1 1
14 {} {0.267506294472 0.489930205829 0.281794915821} Si1 2 1
14 {} {0.166972378172 0.535445500416 0.242410369136} Si2 3 1
8 {} {0.27997106592 0.521702511125 0.183004810546} O1 4 1
8 {} {0.306877629258 0.511071728843 0.35288573496} O2 5 1
6 {} {0.265479351662 0.396679084951 0.275108520007} C2 6 1
6 {} {0.135427330085 0.455755913187 0.224758824203} C3 7 1
8 {} {0.191191181358 0.561903092056 0.148215183338} O3 8 1
8 {} {0.13153563388 0.596055281086 0.270586682967} O4 9 1
14 {} {0.358565446814 0.539614150467 0.357755356885} Si3 10 1
7 {} {0.392489838254 0.475471823036 0.398533396615} N1 11 1
14 {} {0.445535909522 0.473576861013 0.352043308552} Si4 12 1
14 {} {0.37303511714 0.421838266211 0.482397449827} Si5 13 1
7 {} {0.343987780302 0.459792769674 0.568048169778} N2 14 1
7 {} {0.461484260568 0.556908980247 0.348383728553} N3 15 1
1 {} {0.202089316989 0.498738783448 0.381669825549} H1 16 1
1 {} {0.221692630192 0.578022275968 0.347046470099} H2 17 1
1 {} {0.254882471666 0.543197679183 0.152756722259} H3 18 1
1 {} {0.260207944106 0.373424645717 0.340726733351} H4 19 1
1 {} {0.297168025329 0.377482055525 0.248315891815} H5 20 1
1 {} {0.23871539579 0.379957781442 0.230214962079} H6 21 1
1 {} {0.108933248183 0.462289942448 0.174793390437} H7 22 1
1 {} {0.11980771163 0.438372492723 0.28703026549} H8 23 1
1 {} {0.157589232444 0.415612807836 0.201244884891} H9 24 1
1 {} {0.17245223748 0.58487319451 0.105194218673} H10 25 1
1 {} {0.103146290185 0.583356526996 0.296341502014} H11 26 1
1 {} {0.374835035426 0.559362039795 0.268254024366} H12 27 1
1 {} {0.357880276826 0.598126705101 0.419413039225} H13 28 1
1 {} {0.472205222548 0.426281213095 0.407829583179} H14 29 1
1 {} {0.448575792755 0.451227526636 0.257222651361} H15 30 1
1 {} {0.341607621769 0.37234754238 0.442643051479} H16 31 1
1 {} {0.412835816147 0.38795209208 0.52129911434} H17 32 1
1 {} {0.312451980648 0.476521093548 0.556695730443} H18 33 1
1 {} {0.359895322441 0.490778160951 0.611692190174} H19 34 1
1 {} {0.490271344339 0.566581667844 0.315160102993} H20 35 1
1 {} {0.463110282675 0.57946139431 0.409332584577} H21 36 1
6 {} {0.649602391167 0.639776520034 0.488956760614} C4 37 1
14 {} {0.609894106748 0.576233604138 0.444947546311} Si6 38 1
14 {} {0.644887190723 0.726065847511 0.44375222965} Si7 39 1
8 {} {0.60255350049 0.584392149039 0.33636826604} O5 40 1
8 {} {0.628540118028 0.500377597829 0.465754576663} O6 41 1
6 {} {0.555425425837 0.581658144451 0.502128991275} C5 42 1
6 {} {0.596877868795 0.775902544101 0.48880685591} C6 43 1
8 {} {0.640100497131 0.714763147208 0.333448947245} O7 44 1
8 {} {0.692275754876 0.768252475108 0.458809363133} O8 45 1
14 {} {0.63778586285 0.422126638116 0.437897573899} Si8 46 1
7 {} {0.592225697711 0.370313177299 0.455638405736} N4 47 1
14 {} {0.572562790526 0.320844162504 0.367012778508} Si9 48 1
14 {} {0.567158916429 0.366321711396 0.561650165871} Si10 49 1
7 {} {0.603609462054 0.385872032434 0.649286919651} N5 50 1
7 {} {0.606823352561 0.258127373347 0.328978704586} N6 51 1
1 {} {0.643977342874 0.640746337247 0.561725305661} H22 52 1
1 {} {0.683968358343 0.622552802358 0.477252318454} H23 53 1
1 {} {0.616053694467 0.624606912605 0.310704652317} H24 54 1
1 {} {0.555585250556 0.575797834904 0.574587336823} H25 55 1
1 {} {0.537764031486 0.539304883758 0.472659653164} H26 56 1
1 {} {0.537766199649 0.628555692991 0.484745276158} H27 57 1
1 {} {0.595970710172 0.826369660348 0.459367571258} H28 58 1
1 {} {0.598862574517 0.781621870687 0.561793692404} H29 59 1
1 {} {0.564707170918 0.751867907395 0.473762309778} H30 60 1
1 {} {0.648026198802 0.751842234772 0.294909413195} H31 61 1
1 {} {0.692471498806 0.802452350983 0.504423778106} H32 62 1
1 {} {0.648978169604 0.417316492225 0.34096693656} H33 63 1
1 {} {0.676978985206 0.401836330793 0.492713278905} H34 64 1
1 {} {0.530768596152 0.289084281485 0.400462422906} H35 65 1
1 {} {0.564390233325 0.363892221015 0.287841702323} H36 66 1
1 {} {0.530017840723 0.415645594709 0.569720544078} H37 67 1
1 {} {0.550398023472 0.296980245634 0.57381334255} H38 68 1
1 {} {0.608775443618 0.433584135772 0.663987444501} H39 69 1
1 {} {0.629308869235 0.356712111506 0.662215446897} H40 70 1
1 {} {0.631894634238 0.269095632261 0.28483240365} H41 71 1
1 {} {0.616637798719 0.219483560967 0.369988508272} 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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end