iterations/neb0_image07_iter23.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_image07
@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 {} {0.218274826493 0.52630527927 0.331182086081} C1 1 1
14 {} {0.272211831927 0.489324780838 0.289398112231} Si1 2 1
14 {} {0.171595542231 0.534790041807 0.25020853989} Si2 3 1
8 {} {0.284788134006 0.522302188903 0.191506243565} O1 4 1
8 {} {0.312090960842 0.509723727845 0.36030193505} O2 5 1
6 {} {0.270257036927 0.396126991751 0.282391669054} C2 6 1
6 {} {0.140054690544 0.455072364138 0.232463515796} C3 7 1
8 {} {0.196082484445 0.560744181319 0.155964314444} O3 8 1
8 {} {0.136228506169 0.595863772517 0.277233414696} O4 9 1
14 {} {0.363594147681 0.538605554106 0.365290930479} Si3 10 1
7 {} {0.397865350618 0.475229570785 0.407225932177} N1 11 1
14 {} {0.451754745174 0.473329346711 0.36420436269} Si4 12 1
14 {} {0.37787866622 0.421186991741 0.49019108099} Si5 13 1
7 {} {0.348832043807 0.45916409186 0.575510791329} N2 14 1
7 {} {0.470638386165 0.554881731017 0.36573938543} N3 15 1
1 {} {0.206674128784 0.497683842184 0.389667421401} H1 16 1
1 {} {0.226144724456 0.577133799687 0.355355719065} H2 17 1
1 {} {0.259290159196 0.542512323403 0.160797502091} H3 18 1
1 {} {0.265095123848 0.373111704932 0.348210475514} H4 19 1
1 {} {0.30197371357 0.377080172986 0.255630298606} H5 20 1
1 {} {0.243483354907 0.379041886647 0.237688761533} H6 21 1
1 {} {0.113539837434 0.46126964706 0.182417167658} H7 22 1
1 {} {0.124515763935 0.437346646327 0.294655832941} H8 23 1
1 {} {0.162455180283 0.415254821306 0.208866176834} H9 24 1
1 {} {0.177563588458 0.583740206794 0.112698010988} H10 25 1
1 {} {0.107842349301 0.583484418837 0.303269735477} H11 26 1
1 {} {0.380009149004 0.5584585937 0.275522090695} H12 27 1
1 {} {0.362589974749 0.597327454012 0.426522971967} H13 28 1
1 {} {0.47686036045 0.422586846708 0.418171712585} H14 29 1
1 {} {0.454812990774 0.455356456016 0.267777263528} H15 30 1
1 {} {0.346544296575 0.372162581137 0.449653942772} H16 31 1
1 {} {0.417524652737 0.387166646031 0.529058044659} H17 32 1
1 {} {0.317242718942 0.475704499154 0.564306085133} H18 33 1
1 {} {0.364896214116 0.489640587514 0.619347728165} H19 34 1
1 {} {0.496580733011 0.567882311147 0.325565864788} H20 35 1
1 {} {0.475451664705 0.576561767899 0.426445272551} H21 36 1
6 {} {0.642691610182 0.639948226324 0.481427015183} C4 37 1
14 {} {0.603745483913 0.576256571433 0.434526047998} Si6 38 1
14 {} {0.639612404889 0.726317209233 0.436513705373} Si7 39 1
8 {} {0.599611638018 0.584221554095 0.324907900038} O5 40 1
8 {} {0.622355712358 0.500854522248 0.457776736047} O6 41 1
6 {} {0.547931909642 0.582866137747 0.487276766802} C5 42 1
6 {} {0.591984109543 0.776610445573 0.481360215704} C6 43 1
8 {} {0.635220567276 0.715371905403 0.326111127029} O7 44 1
8 {} {0.687179641663 0.7676690448 0.452216289858} O8 45 1
14 {} {0.632774186276 0.422917782354 0.429937698673} Si8 46 1
7 {} {0.587407286493 0.370884173229 0.448138676532} N4 47 1
14 {} {0.567888596215 0.321574050743 0.359494502635} Si9 48 1
14 {} {0.562703333504 0.367507099196 0.554529992475} Si10 49 1
7 {} {0.598100054989 0.386338278503 0.641250681908} N5 50 1
7 {} {0.602803354051 0.258832237597 0.322027412914} N6 51 1
1 {} {0.637829865275 0.641003318404 0.554313201986} H22 52 1
1 {} {0.67659862932 0.621071842602 0.469084026113} H23 53 1
1 {} {0.61226742386 0.626129092681 0.302239821958} H24 54 1
1 {} {0.546926061847 0.572938013659 0.559229735369} H25 55 1
1 {} {0.528539018547 0.543053480756 0.45556861627} H26 56 1
1 {} {0.531777940474 0.631240617223 0.472979819438} H27 57 1
1 {} {0.591231054502 0.827035316503 0.451935911774} H28 58 1
1 {} {0.594026512328 0.782172154567 0.554296090793} H29 59 1
1 {} {0.559899257858 0.752519473483 0.466166297554} H30 60 1
1 {} {0.643261563726 0.752761950761 0.288171459832} H31 61 1
1 {} {0.687519354193 0.802642904581 0.496898524034} H32 62 1
1 {} {0.644260163265 0.418065434721 0.333258739642} H33 63 1
1 {} {0.671953751314 0.402772212343 0.484809558006} H34 64 1
1 {} {0.52613856326 0.289709810459 0.392474959443} H35 65 1
1 {} {0.559700374635 0.364510746869 0.280156419871} H36 66 1
1 {} {0.52559169854 0.417004131943 0.561338060991} H37 67 1
1 {} {0.545532881379 0.298112496234 0.566363762551} H38 68 1
1 {} {0.604478312197 0.434851103613 0.656538539313} H39 69 1
1 {} {0.624990546635 0.357230662804 0.65471103295} H40 70 1
1 {} {0.627498931546 0.270049471388 0.27792731999} H41 71 1
1 {} {0.612408028607 0.221101643709 0.363411064174} 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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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
@end
@data
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