iterations/neb0_image01_iter71.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_image01
@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 {} {0.201524590481 0.529018205346 0.309636923607} C1 1 1
14 {} {0.255801872302 0.494762986212 0.266249724768} Si1 2 1
14 {} {0.15588767849 0.53859972383 0.226564441188} Si2 3 1
8 {} {0.270634080275 0.53513553155 0.173425434512} O1 4 1
8 {} {0.293806327467 0.515683949621 0.342744555312} O2 5 1
6 {} {0.25564024919 0.401465724449 0.255364972124} C2 6 1
6 {} {0.124965988898 0.457320770784 0.206006990524} C3 7 1
8 {} {0.181472222899 0.565512034756 0.13361201741} O3 8 1
8 {} {0.11748430555 0.600289986985 0.243365376251} O4 9 1
14 {} {0.346851532854 0.543036013966 0.339953426523} Si3 10 1
7 {} {0.380738607935 0.475520135435 0.379448281211} N1 11 1
14 {} {0.436113822018 0.47785734045 0.338704007643} Si4 12 1
14 {} {0.360989036917 0.422867994878 0.466993360883} Si5 13 1
7 {} {0.334765195877 0.465411897672 0.549951907405} N2 14 1
7 {} {0.456029743281 0.560458028282 0.341823215945} N3 15 1
1 {} {0.190434009263 0.497315601106 0.366026654494} H1 16 1
1 {} {0.208877748927 0.579946629761 0.335382977028} H2 17 1
1 {} {0.243067921908 0.546354088407 0.137285109704} H3 18 1
1 {} {0.251200352481 0.379984906628 0.321674940204} H4 19 1
1 {} {0.287672720541 0.384154947641 0.228556290898} H5 20 1
1 {} {0.229066079121 0.384079271325 0.211718314035} H6 21 1
1 {} {0.0976484439598 0.460945239541 0.156170027836} H7 22 1
1 {} {0.110597737677 0.437466890472 0.268852565088} H8 23 1
1 {} {0.1496637306 0.419519546608 0.182406311302} H9 24 1
1 {} {0.163604760817 0.584639350052 0.0872689680607} H10 25 1
1 {} {0.0918267157804 0.591853570091 0.27454518872} H11 26 1
1 {} {0.362362045601 0.559344767679 0.247196318591} H12 27 1
1 {} {0.348226932153 0.601587229806 0.401698790968} H13 28 1
1 {} {0.461443636774 0.428788607392 0.395465434954} H14 29 1
1 {} {0.439467295436 0.45919788353 0.23955718033} H15 30 1
1 {} {0.329538506994 0.375715228551 0.428316178744} H16 31 1
1 {} {0.400340092136 0.391594072558 0.504666177076} H17 32 1
1 {} {0.302524141005 0.48319226233 0.543477478736} H18 33 1
1 {} {0.35228533234 0.490943811826 0.595656520728} H19 34 1
1 {} {0.479750702802 0.572438066354 0.299288568806} H20 35 1
1 {} {0.461291518043 0.579857170347 0.408705670167} H21 36 1
6 {} {0.657509266476 0.632917414649 0.506218004867} C4 37 1
14 {} {0.61726505816 0.571646529111 0.454217535909} Si6 38 1
14 {} {0.654774318944 0.719309600908 0.463814890899} Si7 39 1
8 {} {0.615727383766 0.582157520269 0.344785761455} O5 40 1
8 {} {0.634483217143 0.494334195984 0.478105761942} O6 41 1
6 {} {0.561656792262 0.579769576463 0.504471885149} C5 42 1
6 {} {0.608527891752 0.771528575273 0.511059809564} C6 43 1
8 {} {0.643103468185 0.713955102494 0.353891870433} O7 44 1
8 {} {0.704286663865 0.754515930122 0.479960562006} O8 45 1
14 {} {0.647203123222 0.417405136221 0.450159034178} Si8 46 1
7 {} {0.603084986231 0.366269650114 0.475153167819} N4 47 1
14 {} {0.584398029655 0.314591389921 0.3856676253} Si9 48 1
14 {} {0.578016491006 0.367893802895 0.575541690592} Si10 49 1
7 {} {0.616356357815 0.384655588947 0.665593978281} N5 50 1
7 {} {0.620340750422 0.253504861341 0.350092312486} N6 51 1
1 {} {0.651651217623 0.634043939 0.579153991949} H22 52 1
1 {} {0.691238442838 0.61152406271 0.498477898579} H23 53 1
1 {} {0.627815547939 0.625585258058 0.32591608988} H24 54 1
1 {} {0.564296466974 0.566963485303 0.575602523683} H25 55 1
1 {} {0.539145888275 0.544485937001 0.470525843566} H26 56 1
1 {} {0.548433023326 0.631003442769 0.497207674323} H27 57 1
1 {} {0.608279633128 0.82118511907 0.477863657192} H28 58 1
1 {} {0.608354888336 0.777583651408 0.584914517759} H29 59 1
1 {} {0.577066527786 0.745884416072 0.489743720768} H30 60 1
1 {} {0.65557727085 0.749688583362 0.315858697096} H31 61 1
1 {} {0.704715832029 0.795895554419 0.518763647748} H32 62 1
1 {} {0.659266224287 0.413482015079 0.354245179894} H33 63 1
1 {} {0.686712863282 0.400651208619 0.505810660435} H34 64 1
1 {} {0.543140465802 0.281282169147 0.416835762584} H35 65 1
1 {} {0.575815104412 0.359057230821 0.305132285127} H36 66 1
1 {} {0.544170742889 0.422083706552 0.58416523799} H37 67 1
1 {} {0.558219454999 0.300729313229 0.594438596018} H38 68 1
1 {} {0.62210349978 0.43021355433 0.686123308281} H39 69 1
1 {} {0.641121970998 0.352626140475 0.677826185126} H40 70 1
1 {} {0.647982975689 0.266904406563 0.307884591444} H41 71 1
1 {} {0.632240232512 0.220114555332 0.396823003755} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end