iterations/neb0_image06_iter66.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_image06
@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 {} {0.2178998319 0.526209800883 0.330098817198} C1 1 1
14 {} {0.271029753153 0.488692090721 0.288367799453} Si1 2 1
14 {} {0.171271054717 0.534909118432 0.24997228644} Si2 3 1
8 {} {0.28403832851 0.518746329439 0.189084376659} O1 4 1
8 {} {0.308477533 0.513190148692 0.362032824199} O2 5 1
6 {} {0.270393195364 0.395590654447 0.283575948073} C2 6 1
6 {} {0.140038344527 0.454988474786 0.231749759826} C3 7 1
8 {} {0.195804392071 0.562444702312 0.156526001505} O3 8 1
8 {} {0.135517626434 0.594816317539 0.279102248466} O4 9 1
14 {} {0.360317654566 0.537946949617 0.36370344196} Si3 10 1
7 {} {0.393024393314 0.471288604073 0.400275030182} N1 11 1
14 {} {0.443874384692 0.469870453817 0.345232254454} Si4 12 1
14 {} {0.376511859299 0.419872652264 0.489313196129} Si5 13 1
7 {} {0.348606341079 0.459129368956 0.574882639202} N2 14 1
7 {} {0.452052082009 0.554815644527 0.327152441872} N3 15 1
1 {} {0.206806254553 0.498005227611 0.389214592605} H1 16 1
1 {} {0.226552038392 0.576894293934 0.353646061796} H2 17 1
1 {} {0.259482279936 0.542132256494 0.159567784452} H3 18 1
1 {} {0.265040997555 0.372415947844 0.349169045144} H4 19 1
1 {} {0.3020414418 0.376383770221 0.256791054593} H5 20 1
1 {} {0.243703481295 0.378656366214 0.238535392943} H6 21 1
1 {} {0.113467546992 0.461513907887 0.181864338343} H7 22 1
1 {} {0.124438955529 0.438041498199 0.294333399531} H8 23 1
1 {} {0.162025906308 0.414503765526 0.208545865312} H9 24 1
1 {} {0.177068176931 0.584453783724 0.112815818522} H10 25 1
1 {} {0.10749004306 0.580968758548 0.305057466007} H11 26 1
1 {} {0.376021415475 0.558497821369 0.273717193872} H12 27 1
1 {} {0.363364710763 0.596093412315 0.426584246832} H13 28 1
1 {} {0.477581906996 0.438142837538 0.404311535151} H14 29 1
1 {} {0.446756470063 0.434322885522 0.257249066407} H15 30 1
1 {} {0.345217864906 0.368696617401 0.454523628266} H16 31 1
1 {} {0.416932364605 0.388064250296 0.528136587077} H17 32 1
1 {} {0.316868297004 0.475427020863 0.564835951457} H18 33 1
1 {} {0.364305112963 0.489614258287 0.619100976634} H19 34 1
1 {} {0.484806657338 0.568246363878 0.313710349882} H20 35 1
1 {} {0.439025915049 0.586656734343 0.372528925441} H21 36 1
6 {} {0.652513654568 0.643036057356 0.482156350668} C4 37 1
14 {} {0.611795152736 0.577356802306 0.444500141136} Si6 38 1
14 {} {0.642602532095 0.728326055317 0.43534095714} Si7 39 1
8 {} {0.594675394636 0.587204785178 0.339593502082} O5 40 1
8 {} {0.63051882333 0.500960759657 0.458342655982} O6 41 1
6 {} {0.561084688417 0.581656985665 0.515849469729} C5 42 1
6 {} {0.592877160401 0.775448605012 0.480027412845} C6 43 1
8 {} {0.637810602619 0.715507073407 0.325587157093} O7 44 1
8 {} {0.687822449684 0.775287877292 0.448992645232} O8 45 1
14 {} {0.634699770752 0.422126033239 0.431059359808} Si8 46 1
7 {} {0.587559726667 0.372139550927 0.447449872028} N4 47 1
14 {} {0.568005922255 0.322554628877 0.360844171439} Si9 48 1
14 {} {0.563214407378 0.367428800847 0.555962726482} Si10 49 1
7 {} {0.598832427175 0.386026309609 0.642408031633} N5 50 1
7 {} {0.602253578694 0.259297332648 0.321553223666} N6 51 1
1 {} {0.645874015607 0.644257908682 0.554524884385} H22 52 1
1 {} {0.688110382773 0.631343289459 0.474541790616} H23 53 1
1 {} {0.608568197963 0.624029673459 0.30677813771} H24 54 1
1 {} {0.566862923248 0.588009694958 0.587387133323} H25 55 1
1 {} {0.546152656825 0.531027793205 0.505011840751} H26 56 1
1 {} {0.537491094224 0.618741214507 0.491336056981} H27 57 1
1 {} {0.59161083981 0.826055097774 0.450834607231} H28 58 1
1 {} {0.594584814782 0.781970604307 0.552813474944} H29 59 1
1 {} {0.560474376222 0.752078307166 0.465405667727} H30 60 1
1 {} {0.643292801203 0.752859149937 0.285754958044} H31 61 1
1 {} {0.687822481211 0.806527562167 0.498458270825} H32 62 1
1 {} {0.644320561618 0.416518147236 0.33292890057} H33 63 1
1 {} {0.673195264119 0.399124146575 0.484572705533} H34 64 1
1 {} {0.526125053849 0.289791548513 0.392929375346} H35 65 1
1 {} {0.559581070744 0.365095964655 0.280156419719} H36 66 1
1 {} {0.525810555677 0.415962046269 0.564571825725} H37 67 1
1 {} {0.545851674815 0.297436271025 0.566323355322} H38 68 1
1 {} {0.604160147502 0.434214016373 0.657752180297} H39 69 1
1 {} {0.625658337624 0.357826078305 0.655667853218} H40 70 1
1 {} {0.626696797806 0.269938305214 0.276312402712} H41 71 1
1 {} {0.61131299104 0.219895490707 0.360769818818} 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
@end
@data
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end