iterations/neb0_image01_iter49.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 {} {0.202644618959 0.529232627241 0.305229106088} C1 1 1
14 {} {0.256487344517 0.491844384249 0.263474579842} Si1 2 1
14 {} {0.15587574444 0.537613907048 0.224624361449} Si2 3 1
8 {} {0.268874541879 0.524331754915 0.165232722492} O1 4 1
8 {} {0.296685297354 0.511964681576 0.334001115927} O2 5 1
6 {} {0.254347050477 0.39858516803 0.257016135638} C2 6 1
6 {} {0.124185176475 0.458039346815 0.206975666254} C3 7 1
8 {} {0.180176467732 0.563163460369 0.130028804147} O3 8 1
8 {} {0.120773916086 0.598589353047 0.252509758483} O4 9 1
14 {} {0.348022307411 0.541378097842 0.339827157954} Si3 10 1
7 {} {0.382851844765 0.478758767803 0.381852067167} N1 11 1
14 {} {0.437305420723 0.476823754713 0.340936073936} Si4 12 1
14 {} {0.362358104841 0.424262596883 0.46431227509} Si5 13 1
7 {} {0.332920271823 0.461748394197 0.549636996017} N2 14 1
7 {} {0.459403833314 0.556370888642 0.347557237439} N3 15 1
1 {} {0.190901259429 0.500854272445 0.36387806886} H1 16 1
1 {} {0.210523153887 0.580156755879 0.329187508694} H2 17 1
1 {} {0.243510977862 0.545415863694 0.134861588536} H3 18 1
1 {} {0.249139666095 0.375572705426 0.3228042684} H4 19 1
1 {} {0.28604683193 0.379567306888 0.230279983303} H5 20 1
1 {} {0.227544172335 0.381795228703 0.212190884372} H6 21 1
1 {} {0.0977162173354 0.464497436595 0.156893585046} H7 22 1
1 {} {0.108536738822 0.440557807693 0.269139539306} H8 23 1
1 {} {0.146378551518 0.417990337466 0.183386940238} H9 24 1
1 {} {0.161645441543 0.586804554497 0.0872082858444} H10 25 1
1 {} {0.0921308063539 0.585901884346 0.277996259791} H11 26 1
1 {} {0.364516624758 0.561640732444 0.250245396877} H12 27 1
1 {} {0.346627214913 0.600083698921 0.400861516751} H13 28 1
1 {} {0.461016774454 0.424002238807 0.393016119731} H14 29 1
1 {} {0.439155183466 0.459567679818 0.244182434202} H15 30 1
1 {} {0.330971875891 0.375147027734 0.4236061726} H16 31 1
1 {} {0.40188277919 0.389889658377 0.503400416471} H17 32 1
1 {} {0.301372115607 0.478052557376 0.53824762284} H18 33 1
1 {} {0.348829471847 0.492641116289 0.593504193882} H19 34 1
1 {} {0.482203117666 0.571474831014 0.300851282102} H20 35 1
1 {} {0.465302145615 0.578733687913 0.406783001384} H21 36 1
6 {} {0.657716101609 0.637183541713 0.507090335242} C4 37 1
14 {} {0.618239165552 0.572938824714 0.459665870907} Si6 38 1
14 {} {0.655332272204 0.723557127179 0.461842571821} Si7 39 1
8 {} {0.616035045103 0.581019030717 0.349888648881} O5 40 1
8 {} {0.638363046155 0.498437223509 0.484077615805} O6 41 1
6 {} {0.561031760009 0.578832433548 0.508613055938} C5 42 1
6 {} {0.607675601599 0.773972743123 0.506498438332} C6 43 1
8 {} {0.652041919405 0.71234241399 0.351406599738} O7 44 1
8 {} {0.702787798975 0.765759435028 0.477499666435} O8 45 1
14 {} {0.6486139666 0.420375567439 0.456072802945} Si8 46 1
7 {} {0.60319401455 0.368288763931 0.473683578081} N4 47 1
14 {} {0.58354925298 0.319213458008 0.385179101945} Si9 48 1
14 {} {0.578493735352 0.364338836258 0.580166072025} Si10 49 1
7 {} {0.61352438882 0.383299916826 0.667382876477} N5 50 1
7 {} {0.618383400556 0.256461048989 0.347508337546} N6 51 1
1 {} {0.653771502015 0.63858534086 0.580157475875} H22 52 1
1 {} {0.691812712347 0.618611446729 0.494170342916} H23 53 1
1 {} {0.6282488498 0.623210508777 0.327730795129} H24 54 1
1 {} {0.560839312467 0.569236736324 0.580890415435} H25 55 1
1 {} {0.538971109457 0.541739822098 0.477065317049} H26 56 1
1 {} {0.546418106457 0.628627577006 0.497406780261} H27 57 1
1 {} {0.606865947988 0.824558371644 0.477394063955} H28 58 1
1 {} {0.609922995397 0.779495905774 0.579493957958} H29 59 1
1 {} {0.575486145761 0.749938798034 0.491895173862} H30 60 1
1 {} {0.659446988319 0.749965464894 0.313462619901} H31 61 1
1 {} {0.703131957801 0.800152989248 0.522904456623} H32 62 1
1 {} {0.660123942427 0.415317297481 0.359235738815} H33 63 1
1 {} {0.687825207507 0.399707334956 0.510857909647} H34 64 1
1 {} {0.541696445118 0.287386521527 0.418031251119} H35 65 1
1 {} {0.575400535011 0.361919556885 0.305497154729} H36 66 1
1 {} {0.540981631365 0.413160539415 0.586555358771} H37 67 1
1 {} {0.561653754672 0.294633660857 0.591548680444} H38 68 1
1 {} {0.620061461978 0.432212922901 0.681516974407} H39 69 1
1 {} {0.640653007317 0.354553150732 0.680421184683} H40 70 1
1 {} {0.642764759933 0.267185852172 0.303005563147} H41 71 1
1 {} {0.627756961386 0.218028334473 0.388252287657} 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}}}
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Type string atom
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@data
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