iterations/neb0_image07_iter17.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 {} {0.21830028372 0.526308839287 0.331245044669} C1 1 1
14 {} {0.272245873923 0.489343709155 0.289512416198} Si1 2 1
14 {} {0.17162719211 0.534781181106 0.250235808071} Si2 3 1
8 {} {0.284809852677 0.522273586453 0.191593883537} O1 4 1
8 {} {0.312199746732 0.509717817267 0.360336429823} O2 5 1
6 {} {0.270298309943 0.396148777132 0.282440878549} C2 6 1
6 {} {0.140092376016 0.455066644711 0.232534733802} C3 7 1
8 {} {0.196128497926 0.560754666989 0.156018111678} O3 8 1
8 {} {0.136275951763 0.595813652656 0.277306494858} O4 9 1
14 {} {0.363684955706 0.538581902189 0.365366963472} Si3 10 1
7 {} {0.397885377889 0.475285161659 0.407487979035} N1 11 1
14 {} {0.451452494821 0.472821506483 0.364044991515} Si4 12 1
14 {} {0.377923192263 0.421295843029 0.490325387411} Si5 13 1
7 {} {0.348883152735 0.459144476396 0.575518406429} N2 14 1
7 {} {0.469756435197 0.554806378876 0.364773838907} N3 15 1
1 {} {0.206716935282 0.497668588306 0.389718074101} H1 16 1
1 {} {0.226192230791 0.577128582049 0.355409835653} H2 17 1
1 {} {0.259337221303 0.542505107124 0.160856691123} H3 18 1
1 {} {0.265137784724 0.37310593613 0.348227333175} H4 19 1
1 {} {0.302008616274 0.377054819805 0.255704988271} H5 20 1
1 {} {0.24352222006 0.379031022866 0.237760343076} H6 21 1
1 {} {0.113578663496 0.461270164158 0.182477627946} H7 22 1
1 {} {0.124549202046 0.437334749505 0.294727961173} H8 23 1
1 {} {0.162495307233 0.415251813836 0.20892954045} H9 24 1
1 {} {0.177603397583 0.583727323165 0.112770378804} H10 25 1
1 {} {0.107887027198 0.583485182251 0.303325243225} H11 26 1
1 {} {0.380062155122 0.558468855095 0.275679612184} H12 27 1
1 {} {0.362626665179 0.597267641385 0.426520351774} H13 28 1
1 {} {0.476914012648 0.422605864546 0.418279319448} H14 29 1
1 {} {0.454970634228 0.455657082713 0.268134548084} H15 30 1
1 {} {0.346632115242 0.372245501072 0.449673684561} H16 31 1
1 {} {0.417557295399 0.387171521713 0.529059967961} H17 32 1
1 {} {0.317302046312 0.475688042975 0.5643514394} H18 33 1
1 {} {0.364922587423 0.489603471394 0.619343843664} H19 34 1
1 {} {0.496629385683 0.568020862008 0.326182207583} H20 35 1
1 {} {0.475010771946 0.576522488153 0.425120171635} H21 36 1
6 {} {0.642481564866 0.639847569196 0.481306687411} C4 37 1
14 {} {0.603825669277 0.576263381537 0.434387657637} Si6 38 1
14 {} {0.639555344949 0.726234082883 0.436491410325} Si7 39 1
8 {} {0.599504474887 0.584220265449 0.324696079791} O5 40 1
8 {} {0.622232051133 0.500881602259 0.457706127888} O6 41 1
6 {} {0.548571368606 0.583414267059 0.487909133294} C5 42 1
6 {} {0.591949777046 0.77662938353 0.481308550509} C6 43 1
8 {} {0.635173924146 0.715364287518 0.326045050166} O7 44 1
8 {} {0.687102729315 0.767625598235 0.452173025014} O8 45 1
14 {} {0.632708521694 0.422970721859 0.429974956181} Si8 46 1
7 {} {0.587369639198 0.370847516454 0.447920519046} N4 47 1
14 {} {0.567922934379 0.321547289777 0.359528286588} Si9 48 1
14 {} {0.562659220225 0.367550813793 0.554490313338} Si10 49 1
7 {} {0.598036373435 0.386328450957 0.641053999792} N5 50 1
7 {} {0.602768544641 0.258791009057 0.321916579528} N6 51 1
1 {} {0.637754855345 0.641007858143 0.554233495016} H22 52 1
1 {} {0.676345085477 0.621001494312 0.468970826421} H23 53 1
1 {} {0.612267877282 0.626140255339 0.302189783679} H24 54 1
1 {} {0.54674398254 0.572713262334 0.559428480778} H25 55 1
1 {} {0.529768818885 0.543063609984 0.456480980129} H26 56 1
1 {} {0.531848508736 0.631110366593 0.472869003706} H27 57 1
1 {} {0.591183883523 0.827053689616 0.451864569919} H28 58 1
1 {} {0.593983557657 0.782180912729 0.554254091012} H29 59 1
1 {} {0.559865117279 0.752542183373 0.466107060167} H30 60 1
1 {} {0.643227830883 0.752772602385 0.288118602767} H31 61 1
1 {} {0.687482717032 0.802634649022 0.496832819559} H32 62 1
1 {} {0.644219348392 0.418090170864 0.333187570734} H33 63 1
1 {} {0.671900114761 0.402825803468 0.484730295299} H34 64 1
1 {} {0.526117560881 0.289756613087 0.392403752291} H35 65 1
1 {} {0.559660743389 0.364505100018 0.280163756037} H36 66 1
1 {} {0.525536642179 0.417038715004 0.561356603742} H37 67 1
1 {} {0.545491117791 0.298083352427 0.566341782815} H38 68 1
1 {} {0.604447962846 0.434820157873 0.656482844685} H39 69 1
1 {} {0.624949326455 0.357270016869 0.654672783952} H40 70 1
1 {} {0.627451276791 0.270084557647 0.277859533208} H41 71 1
1 {} {0.612349421167 0.221132566903 0.363356584324} 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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@end
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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
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@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end