iterations/neb0_image01_iter62.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 {} {0.202860270641 0.52914848601 0.304920010792} C1 1 1
14 {} {0.256499582267 0.491424905961 0.263168460449} Si1 2 1
14 {} {0.155932493939 0.537542714118 0.224455961817} Si2 3 1
8 {} {0.26880908375 0.523358491046 0.164481143016} O1 4 1
8 {} {0.296849321884 0.5117620483 0.333272480324} O2 5 1
6 {} {0.254205313979 0.39829356709 0.257058014304} C2 6 1
6 {} {0.124062461034 0.45811891942 0.207059701738} C3 7 1
8 {} {0.180006359417 0.563231055105 0.129772805343} O3 8 1
8 {} {0.120902333398 0.598523342502 0.253211276372} O4 9 1
14 {} {0.348122863909 0.541337278127 0.339720874387} Si3 10 1
7 {} {0.38300997656 0.47885725745 0.382100612107} N1 11 1
14 {} {0.437352233613 0.476699998122 0.341098342247} Si4 12 1
14 {} {0.362466309565 0.424216926161 0.464188918707} Si5 13 1
7 {} {0.332850218339 0.461476694676 0.54945322879} N2 14 1
7 {} {0.459848646925 0.556036638418 0.347711552989} N3 15 1
1 {} {0.191070299194 0.501185474248 0.36378422297} H1 16 1
1 {} {0.210701132172 0.5801051832 0.328513609631} H2 17 1
1 {} {0.243534165677 0.545010971174 0.134782319974} H3 18 1
1 {} {0.248905618815 0.375323738965 0.322871449775} H4 19 1
1 {} {0.285861352631 0.379017054177 0.230346324006} H5 20 1
1 {} {0.227414516713 0.381406900986 0.212251727848} H6 21 1
1 {} {0.097648960472 0.46480539758 0.156894106252} H7 22 1
1 {} {0.108304051238 0.440782397096 0.269233911891} H8 23 1
1 {} {0.146092259622 0.417840375035 0.183500329502} H9 24 1
1 {} {0.1614463653 0.586995490072 0.0871671431792} H10 25 1
1 {} {0.0922173751926 0.585444939089 0.278189075939} H11 26 1
1 {} {0.36481431119 0.561806456829 0.2504001999} H12 27 1
1 {} {0.346380016695 0.600019873851 0.400936522562} H13 28 1
1 {} {0.461043920976 0.423599340968 0.392995546988} H14 29 1
1 {} {0.439171699085 0.459682639002 0.244327527756} H15 30 1
1 {} {0.331134856228 0.375130860112 0.423204661096} H16 31 1
1 {} {0.401891582205 0.389879099854 0.503351879613} H17 32 1
1 {} {0.301255881057 0.477482681285 0.537763706769} H18 33 1
1 {} {0.348465283065 0.492699350345 0.593188058692} H19 34 1
1 {} {0.482459087656 0.571279467255 0.300939969667} H20 35 1
1 {} {0.465672940615 0.578563192644 0.40699114566} H21 36 1
6 {} {0.657748721181 0.637537457688 0.50718406165} C4 37 1
14 {} {0.618336439044 0.573135391726 0.460221482817} Si6 38 1
14 {} {0.655472655756 0.724143068687 0.461683045186} Si7 39 1
8 {} {0.615895936119 0.580940397228 0.350467577453} O5 40 1
8 {} {0.638555899988 0.498660100198 0.484727374188} O6 41 1
6 {} {0.561013909442 0.578773060107 0.509003519928} C5 42 1
6 {} {0.607598632263 0.774297737551 0.505980490969} C6 43 1
8 {} {0.652459215118 0.71230826689 0.351253039141} O7 44 1
8 {} {0.702589769267 0.766621471712 0.477537725823} O8 45 1
14 {} {0.648731667798 0.420667674029 0.45651313661} Si8 46 1
7 {} {0.603200133978 0.368526354646 0.473858029654} N4 47 1
14 {} {0.583427198272 0.319589541035 0.385217634524} Si9 48 1
14 {} {0.578512631639 0.363973165662 0.580209342485} Si10 49 1
7 {} {0.613328704131 0.383331351085 0.667442021967} N5 50 1
7 {} {0.618147299765 0.256648229053 0.347297953037} N6 51 1
1 {} {0.654016716511 0.639175866761 0.580349799556} H22 52 1
1 {} {0.691824068346 0.619033935084 0.493913398508} H23 53 1
1 {} {0.628384577775 0.622960578376 0.328085589342} H24 54 1
1 {} {0.56078253147 0.5694267117 0.581292358861} H25 55 1
1 {} {0.539130375577 0.54141807826 0.477529986827} H26 56 1
1 {} {0.546339885168 0.62845530259 0.497279504719} H27 57 1
1 {} {0.606709245414 0.824881189188 0.477153960087} H28 58 1
1 {} {0.610133173471 0.779647977074 0.578883779651} H29 59 1
1 {} {0.575387949352 0.750247391107 0.491831546451} H30 60 1
1 {} {0.659863805787 0.749930810332 0.313259677796} H31 61 1
1 {} {0.702952505239 0.800536664143 0.523431218323} H32 62 1
1 {} {0.660272548262 0.415607596577 0.359793812423} H33 63 1
1 {} {0.687781121494 0.399716495801 0.511288725219} H34 64 1
1 {} {0.541593614766 0.288054669185 0.418236287023} H35 65 1
1 {} {0.575385514136 0.362453065894 0.305539509147} H36 66 1
1 {} {0.540660211427 0.412269733282 0.586799830116} H37 67 1
1 {} {0.562062230443 0.294041449243 0.591430349841} H38 68 1
1 {} {0.619868255785 0.432300945084 0.681270834712} H39 69 1
1 {} {0.640591083937 0.35476720383 0.680697407335} H40 70 1
1 {} {0.642370774878 0.267228169762 0.30235791463} H41 71 1
1 {} {0.627285723466 0.217906848294 0.387479550969} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end