iterations/neb0_image02_iter23.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_image02
@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 {} {0.205084879732 0.52873940333 0.30982542603} C1 1 1
14 {} {0.25902173754 0.491742526603 0.268065866555} Si1 2 1
14 {} {0.158371042333 0.537203648867 0.228870554774} Si2 3 1
8 {} {0.271618298837 0.524811100729 0.170239195978} O1 4 1
8 {} {0.299021660204 0.511976471212 0.338959485418} O2 5 1
6 {} {0.257051017801 0.398560512571 0.261039696047} C2 6 1
6 {} {0.126844758905 0.457476809779 0.211105773015} C3 7 1
8 {} {0.182858202385 0.562959532349 0.134540293372} O3 8 1
8 {} {0.123050456942 0.598370834045 0.255824833641} O4 9 1
14 {} {0.350505447093 0.540927995303 0.344110489494} Si3 10 1
7 {} {0.385247339636 0.478038720443 0.385745921082} N1 11 1
14 {} {0.439653992245 0.476423425989 0.344801365922} Si4 12 1
14 {} {0.364881256783 0.42384017979 0.468524076399} Si5 13 1
7 {} {0.335709795778 0.461582754614 0.553936131715} N2 14 1
7 {} {0.461630984091 0.5561252193 0.350953770536} N3 15 1
1 {} {0.19348259439 0.500110408724 0.368302665066} H1 16 1
1 {} {0.21294664609 0.579573561862 0.333980550414} H2 17 1
1 {} {0.246110742802 0.544942790593 0.139453084609} H3 18 1
1 {} {0.25189514281 0.375533753706 0.326850912225} H4 19 1
1 {} {0.288768763739 0.379519778875 0.23427670795} H5 20 1
1 {} {0.230281958691 0.381470965331 0.216325570295} H6 21 1
1 {} {0.100338637365 0.463694350677 0.161035347337} H7 22 1
1 {} {0.111303825742 0.439743411127 0.273286973505} H8 23 1
1 {} {0.149260690303 0.417680997033 0.187487180659} H9 24 1
1 {} {0.164380209004 0.586135117395 0.0913725200045} H10 25 1
1 {} {0.0946689183636 0.585972783325 0.281879208126} H11 26 1
1 {} {0.366889250561 0.560934378348 0.254225902809} H12 27 1
1 {} {0.34935726641 0.599795862863 0.40516642311} H13 28 1
1 {} {0.463666939806 0.424021523764 0.397400065969} H14 29 1
1 {} {0.441769576221 0.459088265548 0.248016071837} H15 30 1
1 {} {0.33340972807 0.374687949701 0.428247408033} H16 31 1
1 {} {0.404342462642 0.389555716827 0.507799732792} H17 32 1
1 {} {0.304096889744 0.478079551091 0.54293879804} H18 33 1
1 {} {0.351697831189 0.492035614195 0.597904559665} H19 34 1
1 {} {0.484523399208 0.571093143943 0.305025882338} H20 35 1
1 {} {0.467422251847 0.578351784413 0.410852449104} H21 36 1
6 {} {0.655110592206 0.637112784931 0.502809693142} C4 37 1
14 {} {0.61561828638 0.573275309292 0.454970648357} Si6 38 1
14 {} {0.652721550765 0.723760711513 0.45797753075} Si7 39 1
8 {} {0.613258373136 0.581579545736 0.34533440321} O5 40 1
8 {} {0.635359438402 0.498541421031 0.479215242816} O6 41 1
6 {} {0.55854518373 0.579411108377 0.504143056209} C5 42 1
6 {} {0.605161296171 0.774235777652 0.502735324279} C6 43 1
8 {} {0.648419473778 0.71300354758 0.347508659918} O7 44 1
8 {} {0.700341282172 0.765167195817 0.473578954406} O8 45 1
14 {} {0.645954907202 0.420674131784 0.451318540711} Si8 46 1
7 {} {0.600629378002 0.36845911554 0.469416752104} N4 47 1
14 {} {0.581070619307 0.319252460047 0.380868869932} Si9 48 1
14 {} {0.575905610629 0.365107938566 0.575810841147} Si10 49 1
7 {} {0.61118933051 0.383940542466 0.662738654403} N5 50 1
7 {} {0.616020850718 0.256527586595 0.343520702159} N6 51 1
1 {} {0.650987300544 0.638647101924 0.575894469448} H22 52 1
1 {} {0.689186555088 0.618379689904 0.490354582787} H23 53 1
1 {} {0.625624556169 0.623893095375 0.32346101693} H24 54 1
1 {} {0.558650808334 0.569504951731 0.57629380911} H25 55 1
1 {} {0.536528693042 0.542415646747 0.472313335784} H26 56 1
1 {} {0.544084137497 0.629352495644 0.493178984527} H27 57 1
1 {} {0.604406184124 0.824650875189 0.473302278618} H28 58 1
1 {} {0.607207503071 0.779765130172 0.575675657221} H29 59 1
1 {} {0.573096239342 0.750077566869 0.487528377588} H30 60 1
1 {} {0.656476375995 0.750378252968 0.309548190964} H31 61 1
1 {} {0.700700497554 0.800175045183 0.518250595183} H32 62 1
1 {} {0.657457222981 0.415597029677 0.354578026663} H33 63 1
1 {} {0.685117238664 0.400291348853 0.506144891353} H34 64 1
1 {} {0.539289948476 0.287329197062 0.413786179735} H35 65 1
1 {} {0.572883366427 0.362127140507 0.301370827851} H36 66 1
1 {} {0.538709044536 0.414497617753 0.582218804389} H37 67 1
1 {} {0.558752466137 0.295680237187 0.587669050617} H38 68 1
1 {} {0.617677781338 0.432480760249 0.677806618574} H39 69 1
1 {} {0.63813175259 0.354845355201 0.6760185934} H40 70 1
1 {} {0.640660670476 0.267624926653 0.299302021803} H41 71 1
1 {} {0.625578747043 0.218739453671 0.384793044541} 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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@data
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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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Criteria string {{}}
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Type string atom
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@data
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