iterations/neb0_image06_iter64.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 {} {0.21780463578 0.526252477308 0.329939010711} C1 1 1
14 {} {0.271109237251 0.488806826864 0.288251171931} Si1 2 1
14 {} {0.171167457009 0.534939132075 0.249754335195} Si2 3 1
8 {} {0.28396357131 0.518785192707 0.188820719391} O1 4 1
8 {} {0.30877546896 0.513260260451 0.361734625802} O2 5 1
6 {} {0.270287426359 0.395634390438 0.283386113862} C2 6 1
6 {} {0.139971211336 0.455018424709 0.231597360436} C3 7 1
8 {} {0.195746497779 0.562383274847 0.156463916761} O3 8 1
8 {} {0.135555719165 0.594890653791 0.278854325433} O4 9 1
14 {} {0.360492073973 0.538039169541 0.363550130418} Si3 10 1
7 {} {0.393474864564 0.471617290465 0.399896516332} N1 11 1
14 {} {0.443909347299 0.470602984957 0.34513975357} Si4 12 1
14 {} {0.376488982402 0.420073817654 0.488935833702} Si5 13 1
7 {} {0.348480820487 0.458967491234 0.574831255713} N2 14 1
7 {} {0.451997453701 0.55523350147 0.32851422557} N3 15 1
1 {} {0.206735791623 0.498033320944 0.389039637142} H1 16 1
1 {} {0.226449796651 0.576890417098 0.353506013637} H2 17 1
1 {} {0.25936045679 0.542184499599 0.159403338653} H3 18 1
1 {} {0.264931127657 0.372408589477 0.349005145143} H4 19 1
1 {} {0.301941744957 0.376383932238 0.256560813358} H5 20 1
1 {} {0.243567245504 0.378701957184 0.238293588128} H6 21 1
1 {} {0.113400850773 0.461551246509 0.181764985578} H7 22 1
1 {} {0.124349078931 0.438068775658 0.294122795371} H8 23 1
1 {} {0.161888709753 0.414482003159 0.208373516997} H9 24 1
1 {} {0.176947497995 0.584476804607 0.112596716804} H10 25 1
1 {} {0.107332923373 0.580960348903 0.30490952857} H11 26 1
1 {} {0.376297992052 0.558486691116 0.273756332309} H12 27 1
1 {} {0.363187052614 0.596270892525 0.42650293073} H13 28 1
1 {} {0.477215125649 0.437940844467 0.404201110392} H14 29 1
1 {} {0.446947778002 0.43439706602 0.257085843724} H15 30 1
1 {} {0.345110051997 0.368753343884 0.45424482585} H16 31 1
1 {} {0.41682505484 0.38794279305 0.528280146952} H17 32 1
1 {} {0.316918257496 0.475516632064 0.564820146645} H18 33 1
1 {} {0.364045790108 0.489741665665 0.619011644925} H19 34 1
1 {} {0.484556353239 0.567353186379 0.314372328596} H20 35 1
1 {} {0.439860422598 0.586196274195 0.373834885194} H21 36 1
6 {} {0.652551385258 0.642429206248 0.482240307485} C4 37 1
14 {} {0.611412594274 0.577381123937 0.444900892384} Si6 38 1
14 {} {0.642757714081 0.728082072711 0.435713002348} Si7 39 1
8 {} {0.594862198374 0.58717980024 0.339484089523} O5 40 1
8 {} {0.630338201547 0.501210219298 0.45866917735} O6 41 1
6 {} {0.560851071744 0.581232777157 0.515451905189} C5 42 1
6 {} {0.592876181552 0.775551510993 0.480191142934} C6 43 1
8 {} {0.637799506807 0.715551463169 0.325619304259} O7 44 1
8 {} {0.688029675849 0.775255252067 0.449466905029} O8 45 1
14 {} {0.63461154429 0.42227727137 0.430872045752} Si8 46 1
7 {} {0.58780479384 0.372383621945 0.448721461489} N4 47 1
14 {} {0.567968951097 0.322029360614 0.360479747613} Si9 48 1
14 {} {0.562986957862 0.367181432229 0.554963584634} Si10 49 1
7 {} {0.598857403177 0.385971322455 0.642704054558} N5 50 1
7 {} {0.602437477241 0.25929689707 0.321725451846} N6 51 1
1 {} {0.645608049126 0.644010984548 0.554574044025} H22 52 1
1 {} {0.688359997875 0.631315031159 0.474886882553} H23 53 1
1 {} {0.608725993162 0.623943713225 0.30669253587} H24 54 1
1 {} {0.566557137999 0.58796288775 0.586462418266} H25 55 1
1 {} {0.54565727534 0.531407962541 0.503236649795} H26 56 1
1 {} {0.537551511474 0.618897914966 0.490915377032} H27 57 1
1 {} {0.591621603237 0.82619724395 0.451081140743} H28 58 1
1 {} {0.594665887235 0.782001539945 0.552995968064} H29 59 1
1 {} {0.560385876403 0.752219044765 0.465648234491} H30 60 1
1 {} {0.643414284952 0.752805632491 0.28585066958} H31 61 1
1 {} {0.687895816209 0.806252488074 0.498468208881} H32 62 1
1 {} {0.644402314278 0.416536924859 0.333182880356} H33 63 1
1 {} {0.673289499721 0.39933773675 0.484913639615} H34 64 1
1 {} {0.526175517064 0.289666872748 0.393072549635} H35 65 1
1 {} {0.55971135254 0.365073711519 0.280261140947} H36 66 1
1 {} {0.525977950272 0.41591388845 0.564777252455} H37 67 1
1 {} {0.545928687294 0.29746974005 0.566613550151} H38 68 1
1 {} {0.604332992905 0.434655513788 0.658063799923} H39 69 1
1 {} {0.625973141068 0.357554846051 0.65602139294} H40 70 1
1 {} {0.626745028342 0.26982750719 0.276702647152} H41 71 1
1 {} {0.611458501477 0.219992373321 0.360828048257} 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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
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