iterations/neb0_image09_iter36.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 {} {0.233097766431 0.52380714767 0.356011128603} C1 1 1
14 {} {0.285204470165 0.4861284026 0.314100044837} Si1 2 1
14 {} {0.187621182121 0.531920874107 0.276001669957} Si2 3 1
8 {} {0.29984134842 0.514986685452 0.214934506073} O1 4 1
8 {} {0.318448105476 0.515881725588 0.39383666049} O2 5 1
6 {} {0.286717487235 0.392851889799 0.309809220862} C2 6 1
6 {} {0.15647218437 0.452024892994 0.258323484956} C3 7 1
8 {} {0.212533524233 0.561352984263 0.184102652178} O3 8 1
8 {} {0.152154003721 0.591077218505 0.305692512062} O4 9 1
14 {} {0.371332035109 0.534393900926 0.384914602771} Si3 10 1
7 {} {0.392683117411 0.453327288741 0.418506640211} N1 11 1
14 {} {0.419896990236 0.434552751652 0.292983845948} Si4 12 1
14 {} {0.387430059683 0.412197470352 0.521932624143} Si5 13 1
7 {} {0.363379248557 0.453504385378 0.607256787906} N2 14 1
7 {} {0.351035830261 0.58794266304 0.169530659665} N3 15 1
1 {} {0.223135430591 0.494794029793 0.415152108789} H1 16 1
1 {} {0.243282399507 0.573992727158 0.380109236194} H2 17 1
1 {} {0.275512211984 0.539779214208 0.185199542271} H3 18 1
1 {} {0.281337341129 0.369217385254 0.374898177741} H4 19 1
1 {} {0.318341799172 0.373201233971 0.283505465635} H5 20 1
1 {} {0.260054043417 0.376309974842 0.265023294325} H6 21 1
1 {} {0.129909492477 0.458840294847 0.208532602507} H7 22 1
1 {} {0.140826073837 0.435340670596 0.321085550308} H8 23 1
1 {} {0.178448567982 0.411438498398 0.235462921184} H9 24 1
1 {} {0.192877887575 0.581889499238 0.139397554991} H10 25 1
1 {} {0.123714817786 0.57763218063 0.33229166657} H11 26 1
1 {} {0.384036340539 0.551754109491 0.294761240588} H12 27 1
1 {} {0.381218127417 0.592721375336 0.452323943304} H13 28 1
1 {} {0.487382777369 0.473247318069 0.396121251865} H14 29 1
1 {} {0.453897016862 0.375525092817 0.23199974476} H15 30 1
1 {} {0.357368404332 0.355414236272 0.487475833806} H16 31 1
1 {} {0.433153710509 0.383077904861 0.554351820289} H17 32 1
1 {} {0.332398105134 0.473522140382 0.594427026169} H18 33 1
1 {} {0.379620633046 0.487545383933 0.648056319423} H19 34 1
1 {} {0.439005909727 0.555343141936 0.286840275965} H20 35 1
1 {} {0.272787235585 0.613657692002 0.215019646349} H21 36 1
6 {} {0.671658622028 0.655417641002 0.45609904286} C4 37 1
14 {} {0.641184612096 0.596819377109 0.451043993795} Si6 38 1
14 {} {0.633015152094 0.735871611567 0.405567994237} Si7 39 1
8 {} {0.56910958387 0.596912186697 0.363949685074} O5 40 1
8 {} {0.626300073206 0.504829828438 0.428545218653} O6 41 1
6 {} {0.61488241332 0.605449934362 0.614406943912} C5 42 1
6 {} {0.57729743892 0.776344023907 0.454049524651} C6 43 1
8 {} {0.62160880224 0.718745322001 0.298263213042} O7 44 1
8 {} {0.67517710633 0.790064789449 0.415558425784} O8 45 1
14 {} {0.620332587734 0.421954984043 0.405136525432} Si8 46 1
7 {} {0.571625695776 0.374511184482 0.422063792338} N4 47 1
14 {} {0.552902071462 0.323584253671 0.335464415551} Si9 48 1
14 {} {0.550358937258 0.367447270281 0.536401008184} Si10 49 1
7 {} {0.586593071686 0.386993557306 0.613120476678} N5 50 1
7 {} {0.586175678753 0.260887298315 0.293237151817} N6 51 1
1 {} {0.637873510152 0.646784120608 0.518185917591} H22 52 1
1 {} {0.708902018151 0.655664014806 0.45896335461} H23 53 1
1 {} {0.583006456399 0.621006288437 0.286569566131} H24 54 1
1 {} {0.604559015904 0.636308507956 0.703078118193} H25 55 1
1 {} {0.684508532265 0.482267571684 0.627374866991} H26 56 1
1 {} {0.553161145697 0.585173842826 0.511393287315} H27 57 1
1 {} {0.575668914911 0.827967746388 0.423980084719} H28 58 1
1 {} {0.578277842162 0.784725513509 0.527104586979} H29 59 1
1 {} {0.543907531047 0.755111354038 0.438887094581} H30 60 1
1 {} {0.625996896313 0.756067823448 0.254990899426} H31 61 1
1 {} {0.67265177125 0.815345689661 0.474457499579} H32 62 1
1 {} {0.628137214192 0.418009101657 0.303364049387} H33 63 1
1 {} {0.659052288434 0.400593327241 0.459971632305} H34 64 1
1 {} {0.510215836942 0.291471321337 0.366422552972} H35 65 1
1 {} {0.543228856739 0.367937550176 0.256237310721} H36 66 1
1 {} {0.515814184766 0.419691745204 0.563395015785} H37 67 1
1 {} {0.529500248927 0.29840765738 0.540973006369} H38 68 1
1 {} {0.588487728641 0.435099025278 0.633069184469} H39 69 1
1 {} {0.614718664478 0.359094005374 0.635823595128} H40 70 1
1 {} {0.610517743709 0.272527258242 0.249704805224} H41 71 1
1 {} {0.595113932796 0.222022268789 0.332981834564} 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}}}
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@data
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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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Table string {{}}
Type string atom
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@data
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