iterations/neb0_image01_iter60.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_image01
@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 {} {0.202839922433 0.529186609769 0.304739198247} C1 1 1
14 {} {0.256579899755 0.491383920132 0.263103256809} Si1 2 1
14 {} {0.155937865235 0.53744508138 0.224442544495} Si2 3 1
8 {} {0.268706030082 0.523033261357 0.164208154502} O1 4 1
8 {} {0.29696684474 0.511615139084 0.332968868685} O2 5 1
6 {} {0.254160830387 0.398195534418 0.257138822236} C2 6 1
6 {} {0.124042102746 0.458149119661 0.20708683538} C3 7 1
8 {} {0.17995679629 0.563143692091 0.129527349056} O3 8 1
8 {} {0.120852037953 0.598409452582 0.253688244825} O4 9 1
14 {} {0.348156903877 0.541180299811 0.339803818455} Si3 10 1
7 {} {0.383062218276 0.479026579209 0.382149733617} N1 11 1
14 {} {0.437413371392 0.476705933339 0.341206587261} Si4 12 1
14 {} {0.362487042259 0.424354536037 0.464033168883} Si5 13 1
7 {} {0.332861901239 0.461368497501 0.549602782574} N2 14 1
7 {} {0.460010246075 0.555850928915 0.347393768829} N3 15 1
1 {} {0.191054817051 0.501283795261 0.363694086742} H1 16 1
1 {} {0.210755429592 0.580143512862 0.328342606273} H2 17 1
1 {} {0.243567312125 0.545042582895 0.134669435869} H3 18 1
1 {} {0.248852793027 0.375143248843 0.322930802469} H4 19 1
1 {} {0.28582835843 0.378899323425 0.230421114702} H5 20 1
1 {} {0.22735727499 0.381378381469 0.212253808562} H6 21 1
1 {} {0.0976708642074 0.464915103803 0.156943724191} H7 22 1
1 {} {0.108253089699 0.440899659379 0.269210777837} H8 23 1
1 {} {0.145985574422 0.417796892163 0.183526655938} H9 24 1
1 {} {0.161422912367 0.587020517029 0.0872540065345} H10 25 1
1 {} {0.0923781987103 0.585315961074 0.278182381212} H11 26 1
1 {} {0.364864473711 0.561900323059 0.250493001303} H12 27 1
1 {} {0.346353311412 0.599965083501 0.400876546747} H13 28 1
1 {} {0.46101284029 0.423436734426 0.392864387701} H14 29 1
1 {} {0.439155455544 0.459674891533 0.244522827061} H15 30 1
1 {} {0.331169172082 0.375089181803 0.423045090103} H16 31 1
1 {} {0.401995263594 0.389767260933 0.503323449462} H17 32 1
1 {} {0.301147561549 0.477373346082 0.537563948715} H18 33 1
1 {} {0.348345275951 0.492718170992 0.593070852809} H19 34 1
1 {} {0.48240879518 0.571190405917 0.301261189068} H20 35 1
1 {} {0.465828791985 0.578650147035 0.407146506259} H21 36 1
6 {} {0.657770401125 0.637707347484 0.507200534867} C4 37 1
14 {} {0.618344948625 0.573165855702 0.460320978841} Si6 38 1
14 {} {0.655424704352 0.724171305798 0.461589554355} Si7 39 1
8 {} {0.61593990639 0.580861130401 0.350665692323} O5 40 1
8 {} {0.63872357472 0.498814637955 0.484914665844} O6 41 1
6 {} {0.561005496606 0.578727745918 0.509142984151} C5 42 1
6 {} {0.607577572984 0.774358843583 0.505860021157} C6 43 1
8 {} {0.652834340866 0.712213184422 0.35121253446} O7 44 1
8 {} {0.702580664884 0.766923289 0.477269055031} O8 45 1
14 {} {0.64873819173 0.420747635682 0.456665265016} Si8 46 1
7 {} {0.603234009337 0.368630935709 0.473868439544} N4 47 1
14 {} {0.58349224954 0.319675513099 0.385017583118} Si9 48 1
14 {} {0.578420216359 0.363825600128 0.580179880725} Si10 49 1
7 {} {0.613302230901 0.383442067907 0.667670974061} N5 50 1
7 {} {0.617995274897 0.256689474007 0.347499494658} N6 51 1
1 {} {0.654072143748 0.639276594108 0.580356330148} H22 52 1
1 {} {0.691845866532 0.619311500626 0.493757423247} H23 53 1
1 {} {0.628387518842 0.622934562349 0.328069812679} H24 54 1
1 {} {0.56061033259 0.56950803417 0.581480278724} H25 55 1
1 {} {0.539082005273 0.541345656073 0.477762973151} H26 56 1
1 {} {0.546245878349 0.628377143341 0.497324311573} H27 57 1
1 {} {0.606672231063 0.824978698737 0.477182840197} H28 58 1
1 {} {0.610160970547 0.779721092785 0.578755812102} H29 59 1
1 {} {0.575329689694 0.750384234842 0.491953213205} H30 60 1
1 {} {0.659976920747 0.749982291761 0.3131413327} H31 61 1
1 {} {0.702911911842 0.800773766791 0.523663941008} H32 62 1
1 {} {0.660285804323 0.415642058305 0.359928572005} H33 63 1
1 {} {0.687864188157 0.39966144789 0.51149052829} H34 64 1
1 {} {0.541517258584 0.288206886116 0.418277953985} H35 65 1
1 {} {0.575365645845 0.362473687871 0.305594760709} H36 66 1
1 {} {0.540583280717 0.411992413525 0.586892843061} H37 67 1
1 {} {0.562159955413 0.293875809181 0.591329671475} H38 68 1
1 {} {0.619781210477 0.432275455725 0.681068196802} H39 69 1
1 {} {0.640604987797 0.354778609271 0.68079105671} H40 70 1
1 {} {0.642256568373 0.267264867593 0.30213046587} H41 71 1
1 {} {0.627138144056 0.217930698348 0.387088014697} 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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@Columns Subset
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