iterations/neb0_image01_iter40.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 {} {0.203216948521 0.531800323198 0.300397560632} C1 1 1
14 {} {0.255042837561 0.488389885675 0.261355866004} Si1 2 1
14 {} {0.15682125263 0.535466238514 0.22124526236} Si2 3 1
8 {} {0.264574407279 0.510182595707 0.15611683467} O1 4 1
8 {} {0.301428975643 0.50339432769 0.321551059636} O2 5 1
6 {} {0.253173251571 0.395764947667 0.259586948403} C2 6 1
6 {} {0.122708041052 0.458757487924 0.207304708104} C3 7 1
8 {} {0.179486599586 0.557558519374 0.124392650552} O3 8 1
8 {} {0.124940413763 0.593318591069 0.266823220067} O4 9 1
14 {} {0.34974147657 0.542332997557 0.338487997175} Si3 10 1
7 {} {0.38600863479 0.483285589786 0.386286985593} N1 11 1
14 {} {0.439440890098 0.474354134172 0.343987784526} Si4 12 1
14 {} {0.36453326805 0.423949894124 0.463233154489} Si5 13 1
7 {} {0.330135194513 0.455924583468 0.547690623731} N2 14 1
7 {} {0.462968747956 0.551553593165 0.355894357713} N3 15 1
1 {} {0.190689322008 0.502959872456 0.357459144135} H1 16 1
1 {} {0.213809035754 0.583040759956 0.319673550042} H2 17 1
1 {} {0.244208667713 0.54734482862 0.126413141282} H3 18 1
1 {} {0.24751272267 0.368226225553 0.321117394451} H4 19 1
1 {} {0.284114084609 0.372515542064 0.235693110674} H5 20 1
1 {} {0.225993922468 0.381781121541 0.215479478616} H6 21 1
1 {} {0.0968850821223 0.469888061826 0.15650748472} H7 22 1
1 {} {0.105983405485 0.445336542115 0.270627543744} H8 23 1
1 {} {0.143001629976 0.416043272094 0.184808187407} H9 24 1
1 {} {0.159521552697 0.588768470946 0.0898486327086} H10 25 1
1 {} {0.0926400214596 0.578856699363 0.28307299777} H11 26 1
1 {} {0.366346964697 0.565009798675 0.256611536762} H12 27 1
1 {} {0.34562497142 0.596661700666 0.397665376552} H13 28 1
1 {} {0.459222630611 0.417944823767 0.387606216541} H14 29 1
1 {} {0.438628491046 0.458057759288 0.249423846572} H15 30 1
1 {} {0.333886014872 0.376623490861 0.419040118142} H16 31 1
1 {} {0.403959327193 0.38732318463 0.499338761817} H17 32 1
1 {} {0.299705767514 0.472867149081 0.533257924605} H18 33 1
1 {} {0.343406170439 0.494350945315 0.588853344419} H19 34 1
1 {} {0.485000212086 0.570358023877 0.304668813533} H20 35 1
1 {} {0.471546097518 0.579391958403 0.404445227248} H21 36 1
6 {} {0.65767081165 0.642892872397 0.506489909304} C4 37 1
14 {} {0.618708643707 0.575090555168 0.466006132558} Si6 38 1
14 {} {0.655557539401 0.727067288551 0.457241864115} Si7 39 1
8 {} {0.618835279047 0.58015574864 0.353991973835} O5 40 1
8 {} {0.6460871872 0.503952223179 0.494250866652} O6 41 1
6 {} {0.559620379127 0.577216949404 0.516712267576} C5 42 1
6 {} {0.607169608283 0.777849728898 0.504145150087} C6 43 1
8 {} {0.668362217826 0.70831328213 0.345395012935} O7 44 1
8 {} {0.697984308687 0.779778916396 0.472352228452} O8 45 1
14 {} {0.650958929216 0.423301626845 0.463654997584} Si8 46 1
7 {} {0.603517944778 0.372564416656 0.476000730224} N4 47 1
14 {} {0.582561286575 0.323577732847 0.387536426796} Si9 48 1
14 {} {0.577902505337 0.359951195597 0.578525835433} Si10 49 1
7 {} {0.610972454324 0.381145261905 0.671637705712} N5 50 1
7 {} {0.6149281701 0.26062667216 0.343709388863} N6 51 1
1 {} {0.657023762738 0.642564824784 0.57991537248} H22 52 1
1 {} {0.692845595603 0.630479848437 0.490082853619} H23 53 1
1 {} {0.628227417116 0.621685955821 0.326275631575} H24 54 1
1 {} {0.553734799817 0.573215346007 0.590484878619} H25 55 1
1 {} {0.537840953465 0.539484389779 0.486492238239} H26 56 1
1 {} {0.542420210257 0.624308189787 0.49964647741} H27 57 1
1 {} {0.605345350897 0.829027568097 0.475491970218} H28 58 1
1 {} {0.610561151739 0.782853445229 0.5786275182} H29 59 1
1 {} {0.573700997793 0.755248907082 0.495376613095} H30 60 1
1 {} {0.664414996712 0.751735196708 0.30834596089} H31 61 1
1 {} {0.701570654612 0.805664231281 0.526854513712} H32 62 1
1 {} {0.660551597854 0.417364835772 0.364431776118} H33 63 1
1 {} {0.690408161954 0.398318182119 0.519495213408} H34 64 1
1 {} {0.5400879348 0.295415535564 0.41733385288} H35 65 1
1 {} {0.574594149447 0.364245595105 0.305385969821} H36 66 1
1 {} {0.535987580419 0.402965726218 0.590527724468} H37 67 1
1 {} {0.565877559461 0.285293251778 0.588605665443} H38 68 1
1 {} {0.617428056913 0.433913910871 0.674773543235} H39 69 1
1 {} {0.640332066057 0.357823105953 0.684823104728} H40 70 1
1 {} {0.636310450954 0.268439852693 0.295058108831} H41 71 1
1 {} {0.621670156129 0.214388410419 0.378162183363} 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
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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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Color string {{#65d9f0}}
Criteria string {{}}
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
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