iterations/neb0_image05_iter58.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 {} {0.214102535806 0.527093723475 0.323412086198} C1 1 1
14 {} {0.267925358843 0.489663694502 0.282431114995} Si1 2 1
14 {} {0.167428977597 0.53525386449 0.243152612564} Si2 3 1
8 {} {0.280433998831 0.52052262092 0.183233584046} O1 4 1
8 {} {0.306806776062 0.51161007799 0.353956360815} O2 5 1
6 {} {0.265932027285 0.396350443288 0.276161647217} C2 6 1
6 {} {0.135950658073 0.455585928805 0.225401793983} C3 7 1
8 {} {0.191488130148 0.562144416341 0.148809949087} O3 8 1
8 {} {0.13188570952 0.595684569391 0.272103324949} O4 9 1
14 {} {0.358524506674 0.539546846676 0.358099466114} Si3 10 1
7 {} {0.392035447232 0.474648923554 0.398001674089} N1 11 1
14 {} {0.444714372933 0.472904638668 0.34909755368} Si4 12 1
14 {} {0.3733301223 0.421434310011 0.482461689414} Si5 13 1
7 {} {0.344501205129 0.459603695854 0.568713383362} N2 14 1
7 {} {0.458115750383 0.556816045775 0.341006899643} N3 15 1
1 {} {0.202653894595 0.49884763101 0.382250110558} H1 16 1
1 {} {0.222316692877 0.577876209447 0.347279284203} H2 17 1
1 {} {0.255490406757 0.542921486593 0.153207417844} H3 18 1
1 {} {0.260515740899 0.372994575686 0.341699665053} H4 19 1
1 {} {0.297569951908 0.377055463924 0.249246096042} H5 20 1
1 {} {0.239158716609 0.379819683694 0.231083289781} H6 21 1
1 {} {0.109465746976 0.462205211096 0.175512732839} H7 22 1
1 {} {0.120301268742 0.438422274333 0.287685798296} H8 23 1
1 {} {0.157907045168 0.415205103015 0.202009090286} H9 24 1
1 {} {0.172677713719 0.584941205427 0.10613408532} H10 25 1
1 {} {0.103622992823 0.582450093473 0.297611809043} H11 26 1
1 {} {0.374634786021 0.559288310876 0.268859948092} H12 27 1
1 {} {0.358402879141 0.597820859642 0.420579354526} H13 28 1
1 {} {0.472773160324 0.4293758897 0.405508532786} H14 29 1
1 {} {0.44726358293 0.446146731737 0.255366481973} H15 30 1
1 {} {0.341806713811 0.371533265726 0.444375758073} H16 31 1
1 {} {0.413183879006 0.387916451059 0.522013972455} H17 32 1
1 {} {0.312808572308 0.476350457679 0.557488278583} H18 33 1
1 {} {0.360137431563 0.490738411975 0.612324230363} H19 34 1
1 {} {0.488630168713 0.565455819458 0.313498187116} H20 35 1
1 {} {0.455960314722 0.581906670634 0.399668623219} H21 36 1
6 {} {0.651332030038 0.640374679903 0.48837015477} C4 37 1
14 {} {0.610980851778 0.576817567135 0.446232190072} Si6 38 1
14 {} {0.645079337233 0.726567147027 0.442753016716} Si7 39 1
8 {} {0.600746147051 0.585435527974 0.339234542203} O5 40 1
8 {} {0.62975250827 0.500686338532 0.465471466328} O6 41 1
6 {} {0.557500564158 0.581486373841 0.507185133746} C5 42 1
6 {} {0.596635652527 0.775931007089 0.487830825565} C6 43 1
8 {} {0.639888435738 0.715136892907 0.332619180228} O7 44 1
8 {} {0.692120040148 0.769933031858 0.45682243039} O8 45 1
14 {} {0.637778907079 0.42225779936 0.437273174954} Si8 46 1
7 {} {0.591823352371 0.37085313603 0.454812257042} N4 47 1
14 {} {0.571782527883 0.321387652518 0.365742862714} Si9 48 1
14 {} {0.567213324946 0.366228018918 0.561834308259} Si10 49 1
7 {} {0.60244783159 0.385809166661 0.647670753921} N5 50 1
7 {} {0.606222206464 0.257915307909 0.328077127037} N6 51 1
1 {} {0.645391838981 0.641695306429 0.561009650723} H22 52 1
1 {} {0.686266108165 0.625047429431 0.477503659105} H23 53 1
1 {} {0.614539292049 0.624071444233 0.311108629396} H24 54 1
1 {} {0.559281654222 0.579223283937 0.580509031653} H25 55 1
1 {} {0.540481601074 0.536737223948 0.482182931037} H26 56 1
1 {} {0.538277538319 0.626202413955 0.487896396838} H27 57 1
1 {} {0.595579384769 0.82652165378 0.458495787903} H28 58 1
1 {} {0.598556933255 0.781910219073 0.560806918979} H29 59 1
1 {} {0.564410123561 0.751991590035 0.472907081059} H30 60 1
1 {} {0.64757223881 0.751959917953 0.29335296332} H31 61 1
1 {} {0.692278363748 0.803523587902 0.50389545951} H32 62 1
1 {} {0.648528468853 0.417298569328 0.340516479007} H33 63 1
1 {} {0.676782569972 0.401406292111 0.492043830507} H34 64 1
1 {} {0.530233719269 0.289257035248 0.399986769736} H35 65 1
1 {} {0.56389983422 0.364136522916 0.287113812542} H36 66 1
1 {} {0.529422409321 0.415324198933 0.569336677444} H37 67 1
1 {} {0.55003645041 0.296957258399 0.572779770079} H38 68 1
1 {} {0.608245744096 0.434210324934 0.663592774043} H39 69 1
1 {} {0.629329432438 0.356485387328 0.661714929375} H40 70 1
1 {} {0.631107384592 0.26904372659 0.283646877011} H41 71 1
1 {} {0.615695747203 0.219344257106 0.368032429186} 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end