iterations/neb0_image09_iter55.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_image09
@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 {} {0.227415839566 0.524514708033 0.349516606669} C1 1 1
14 {} {0.280651197837 0.487233325768 0.308399731783} Si1 2 1
14 {} {0.182828518961 0.533045849679 0.269573657551} Si2 3 1
8 {} {0.295403894294 0.515397084515 0.209160571273} O1 4 1
8 {} {0.310685817483 0.51709607583 0.394061929612} O2 5 1
6 {} {0.282554865309 0.393299423106 0.3034362201} C2 6 1
6 {} {0.15240179059 0.45264959201 0.251613947762} C3 7 1
8 {} {0.208089880798 0.561529533467 0.177345447689} O3 8 1
8 {} {0.147160356707 0.59322063544 0.299381878677} O4 9 1
14 {} {0.362338545206 0.528147394515 0.379395991631} Si3 10 1
7 {} {0.388830798257 0.452034317437 0.404652359271} N1 11 1
14 {} {0.435186770679 0.462473806208 0.319328827168} Si4 12 1
14 {} {0.383890467731 0.410000898179 0.509151961366} Si5 13 1
7 {} {0.360995197078 0.454383676262 0.593331341628} N2 14 1
7 {} {0.410090938837 0.554538687835 0.228028300285} N3 15 1
1 {} {0.218781520161 0.495424419507 0.40934317551} H1 16 1
1 {} {0.239286142078 0.573623724161 0.373051277028} H2 17 1
1 {} {0.271714385222 0.540649792089 0.178456401561} H3 18 1
1 {} {0.277322499961 0.370164037172 0.36948854262} H4 19 1
1 {} {0.314605183391 0.374564003624 0.276916022845} H5 20 1
1 {} {0.255973355785 0.375729716068 0.257933136782} H6 21 1
1 {} {0.126067160325 0.459090485087 0.202151802425} H7 22 1
1 {} {0.137056881635 0.436130762627 0.314657998752} H8 23 1
1 {} {0.174631068048 0.41228384611 0.229089435743} H9 24 1
1 {} {0.189298166431 0.582481871752 0.133399451548} H10 25 1
1 {} {0.119743509214 0.57849505203 0.326043401854} H11 26 1
1 {} {0.369977369327 0.549950418117 0.278965302048} H12 27 1
1 {} {0.377524672905 0.588432550721 0.444325964661} H13 28 1
1 {} {0.482514806279 0.471646339074 0.379671730416} H14 29 1
1 {} {0.442913474422 0.382212090872 0.242823502967} H15 30 1
1 {} {0.35454835189 0.357969972707 0.488313162064} H16 31 1
1 {} {0.426292055974 0.387096365113 0.544623609175} H17 32 1
1 {} {0.329302126601 0.47419586377 0.589798251161} H18 33 1
1 {} {0.375574973404 0.485972154605 0.638473136652} H19 34 1
1 {} {0.436390962311 0.574458947226 0.295024308094} H20 35 1
1 {} {0.340582512152 0.618514158401 0.254568917999} H21 36 1
6 {} {0.668297730533 0.650629365621 0.462605281151} C4 37 1
14 {} {0.623321762858 0.581508930009 0.44933698318} Si6 38 1
14 {} {0.639830997161 0.732818450091 0.41485293682} Si7 39 1
8 {} {0.575480886534 0.598533203135 0.357314651932} O5 40 1
8 {} {0.636037538459 0.506021623248 0.439307959563} O6 41 1
6 {} {0.59307350019 0.579275672798 0.567780651325} C5 42 1
6 {} {0.583861148557 0.773660258149 0.459649466789} C6 43 1
8 {} {0.627207213869 0.721595538842 0.305538100759} O7 44 1
8 {} {0.677270747385 0.796329217983 0.420353865058} O8 45 1
14 {} {0.626845610557 0.419156739658 0.408383113327} Si8 46 1
7 {} {0.577397017566 0.378762459766 0.43205438322} N4 47 1
14 {} {0.55582534873 0.325662452302 0.340841161387} Si9 48 1
14 {} {0.554021484358 0.367184851055 0.538867312825} Si10 49 1
7 {} {0.590218265853 0.383802490218 0.620986050942} N5 50 1
7 {} {0.58976355904 0.26081661917 0.300682331098} N6 51 1
1 {} {0.655857102176 0.654230730592 0.532091558114} H22 52 1
1 {} {0.705159558051 0.661255551944 0.472747206905} H23 53 1
1 {} {0.586309943365 0.620734145998 0.306264774511} H24 54 1
1 {} {0.601617013359 0.625382301605 0.629945682898} H25 55 1
1 {} {0.60835683951 0.518177616692 0.616403175892} H26 56 1
1 {} {0.547539097514 0.577191634596 0.523493988929} H27 57 1
1 {} {0.580514613298 0.825023713588 0.430398903644} H28 58 1
1 {} {0.582676738236 0.78317423498 0.532704565464} H29 59 1
1 {} {0.550489014226 0.751905195353 0.444142339051} H30 60 1
1 {} {0.629603037252 0.756077950705 0.260417621205} H31 61 1
1 {} {0.677983290909 0.817059718177 0.478689773561} H32 62 1
1 {} {0.631891086025 0.415404571428 0.313541308228} H33 63 1
1 {} {0.662799205267 0.394796325981 0.463575179274} H34 64 1
1 {} {0.514259874643 0.290887723926 0.37313335478} H35 65 1
1 {} {0.547129846964 0.366726454495 0.262467697153} H36 66 1
1 {} {0.518240329032 0.418919225816 0.563062796774} H37 67 1
1 {} {0.534288242968 0.298559640518 0.547088758675} H38 68 1
1 {} {0.593090224867 0.435500596257 0.641377642574} H39 69 1
1 {} {0.61930069357 0.358767935273 0.64100664815} H40 70 1
1 {} {0.614454393509 0.271991754944 0.255850400654} H41 71 1
1 {} {0.599038876808 0.221126793814 0.339353017844} 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
@Columns AsymmetricBond
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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end