iterations/neb0_image05_iter47.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 {} {0.213936721925 0.527227541799 0.323365031484} C1 1 1
14 {} {0.267716427705 0.489750336087 0.282124828623} Si1 2 1
14 {} {0.167288340849 0.535393827116 0.242659411399} Si2 3 1
8 {} {0.280122382342 0.52117133319 0.18294501751} O1 4 1
8 {} {0.307001124614 0.51114875383 0.353288935918} O2 5 1
6 {} {0.265695518132 0.396529412464 0.275620522678} C2 6 1
6 {} {0.135701957104 0.455642488781 0.225131364692} C3 7 1
8 {} {0.191407181437 0.561930778603 0.148685107786} O3 8 1
8 {} {0.13186097074 0.595683531885 0.271283718049} O4 9 1
14 {} {0.358821573023 0.539663862678 0.358415329703} Si3 10 1
7 {} {0.392518323317 0.475177988452 0.398756498147} N1 11 1
14 {} {0.444717393747 0.473130520449 0.349744772321} Si4 12 1
14 {} {0.373143950639 0.421718646398 0.483398105744} Si5 13 1
7 {} {0.343989320336 0.459633745362 0.56877645842} N2 14 1
7 {} {0.458331259971 0.558842245251 0.342652717166} N3 15 1
1 {} {0.202348873715 0.498727065769 0.381907460804} H1 16 1
1 {} {0.222022676282 0.578036997957 0.347218135103} H2 17 1
1 {} {0.25524241779 0.543132843601 0.152984913649} H3 18 1
1 {} {0.260396887793 0.373159169033 0.341119664136} H4 19 1
1 {} {0.297363750558 0.377310253797 0.248835122851} H5 20 1
1 {} {0.238916173145 0.380003610018 0.230629320467} H6 21 1
1 {} {0.10919257673 0.462366484957 0.175178365085} H7 22 1
1 {} {0.12001941889 0.438384033026 0.287484931867} H8 23 1
1 {} {0.157794424506 0.415368033228 0.201632146843} H9 24 1
1 {} {0.17249555402 0.584978935228 0.10550725215} H10 25 1
1 {} {0.103343335724 0.583002232026 0.296993414948} H11 26 1
1 {} {0.375085119138 0.559341295955 0.268821432149} H12 27 1
1 {} {0.358106319334 0.598197737614 0.419985842086} H13 28 1
1 {} {0.472466684223 0.426873732037 0.407771089253} H14 29 1
1 {} {0.448573739185 0.449459476143 0.255902698063} H15 30 1
1 {} {0.341764519045 0.372080766666 0.442905425653} H16 31 1
1 {} {0.413177028735 0.387821715703 0.521553140561} H17 32 1
1 {} {0.312699823629 0.476471128714 0.557053794445} H18 33 1
1 {} {0.360032859371 0.490927352282 0.612153380428} H19 34 1
1 {} {0.489871783982 0.564901812642 0.313949054622} H20 35 1
1 {} {0.458871167688 0.57984652365 0.405662562405} H21 36 1
6 {} {0.650260528297 0.640383166569 0.488481171522} C4 37 1
14 {} {0.610590365787 0.576958092058 0.446350871407} Si6 38 1
14 {} {0.644751977828 0.726507468971 0.443153362089} Si7 39 1
8 {} {0.601498554306 0.584735927664 0.337177882208} O5 40 1
8 {} {0.628652225498 0.500354657873 0.465307770402} O6 41 1
6 {} {0.557123666466 0.582533377147 0.506040758279} C5 42 1
6 {} {0.596628595455 0.776065599022 0.488463509756} C6 43 1
8 {} {0.639844345874 0.714779160532 0.332853303894} O7 44 1
8 {} {0.692134044192 0.768572462403 0.45844087305} O8 45 1
14 {} {0.637433720996 0.422112699878 0.43759471136} Si8 46 1
7 {} {0.592014527188 0.370447744195 0.456006930052} N4 47 1
14 {} {0.572571997453 0.320350346808 0.366859237931} Si9 48 1
14 {} {0.566281981127 0.366344260425 0.559610736735} Si10 49 1
7 {} {0.604083861716 0.385995062764 0.649190330595} N5 50 1
7 {} {0.606308310411 0.258286742796 0.327972773314} N6 51 1
1 {} {0.643726249327 0.640679596601 0.560979757287} H22 52 1
1 {} {0.684592436082 0.623111916287 0.476709183845} H23 53 1
1 {} {0.615647561529 0.624477141765 0.310283849635} H24 54 1
1 {} {0.556810576029 0.577351548239 0.578907273901} H25 55 1
1 {} {0.541896528759 0.537446374616 0.475869358439} H26 56 1
1 {} {0.538519035311 0.628082624692 0.486004673533} H27 57 1
1 {} {0.595737813636 0.826489239728 0.458919112548} H28 58 1
1 {} {0.598631912257 0.781785400702 0.56143236217} H29 59 1
1 {} {0.564444230005 0.752059667617 0.473437455814} H30 60 1
1 {} {0.647810683425 0.751789215927 0.294354005484} H31 61 1
1 {} {0.692249842112 0.802392819127 0.50374876312} H32 62 1
1 {} {0.648756065607 0.417533214867 0.340460598548} H33 63 1
1 {} {0.676890662566 0.402136840194 0.492605849809} H34 64 1
1 {} {0.53053242592 0.289279516106 0.400253860256} H35 65 1
1 {} {0.564144800829 0.364144849389 0.28737562421} H36 66 1
1 {} {0.52981250043 0.415443746645 0.570062674135} H37 67 1
1 {} {0.550229762978 0.296844834874 0.573601064999} H38 68 1
1 {} {0.608341207096 0.433711197861 0.663608518067} H39 69 1
1 {} {0.628932830225 0.356754720657 0.66190252428} H40 70 1
1 {} {0.631478251141 0.269082537258 0.284407327589} H41 71 1
1 {} {0.616276162859 0.219242962823 0.369283165938} 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
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
@end