./neb0_image01_initial.sci output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
#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 {} {0.349265043185 0.559900869957 0.421621694979} C1 1 1
14 {} {0.33022855804 0.526898318523 0.532677701878} Si1 2 1
14 {} {0.404506722046 0.602017841309 0.417436600037} Si2 3 1
8 {} {0.333467755301 0.587170513016 0.607943492112} O1 4 1
8 {} {0.277307527141 0.504909689837 0.524742424078} O2 5 1
6 {} {0.361862469664 0.450932912983 0.568072059244} C2 6 1
6 {} {0.453577613279 0.544417802125 0.411160880952} C3 7 1
8 {} {0.406104255189 0.646439796936 0.512532676092} O3 8 1
8 {} {0.404827226693 0.652906295868 0.32964994051} O4 9 1
14 {} {0.224978302599 0.510524223669 0.555350509661} Si3 10 1
7 {} {0.205327743189 0.431803016633 0.586783616783} N1 11 1
14 {} {0.169291448741 0.427447554226 0.678628234581} Si4 12 1
14 {} {0.220932850722 0.361791281023 0.52284872593} Si5 13 1
7 {} {0.222151073217 0.374157445851 0.409231499078} N2 14 1
7 {} {0.121785022023 0.475782830381 0.671446732189} N3 15 1
1 {} {0.348816851549 0.519468239279 0.371588117227} H1 16 1
1 {} {0.324332734552 0.597073471219 0.399622895566} H2 17 1
1 {} {0.357254901552 0.61930315439 0.594887090737} H3 18 1
1 {} {0.358541864628 0.409934894897 0.519573955462} H4 19 1
1 {} {0.349187970163 0.432876098623 0.632575947068} H5 20 1
1 {} {0.397574670555 0.461910210626 0.576365474016} H6 21 1
1 {} {0.485357950568 0.572066593968 0.410386121541} H7 22 1
1 {} {0.452151540004 0.513827757064 0.350189266148} H8 23 1
1 {} {0.454542099856 0.510256244388 0.468591811556} H9 24 1
1 {} {0.431362075385 0.67574434846 0.522819585177} H10 25 1
1 {} {0.433169360187 0.661715871733 0.300878934073} H11 26 1
1 {} {0.219189098106 0.556167959725 0.633365491326} H12 27 1
1 {} {0.199452772239 0.537066635318 0.477654267991} H13 28 1
1 {} {0.156399731138 0.355752267567 0.686761073215} H14 29 1
1 {} {0.192327136888 0.451786521289 0.760528883087} H15 30 1
1 {} {0.266858207743 0.340102603277 0.547757651738} H16 31 1
1 {} {0.18779837733 0.308373443311 0.54312243639} H17 32 1
1 {} {0.248584221379 0.398159137872 0.381292099071} H18 33 1
1 {} {0.193675860826 0.384823048476 0.375224762612} H19 34 1
1 {} {0.121586909252 0.523368841447 0.695228694519} H20 35 1
1 {} {0.0991113970444 0.469847997091 0.621683166794} H21 36 1
6 {} {0.592696345888 0.322757442507 0.310243436641} C4 37 1
14 {} {0.587920059782 0.356326968433 0.427224690314} Si6 38 1
14 {} {0.576745431511 0.233671049145 0.292334082518} Si7 39 1
8 {} {0.61654614947 0.307253864711 0.49525093597} O5 40 1
8 {} {0.610567905306 0.43136274644 0.432250316718} O6 41 1
6 {} {0.528663842294 0.365026338567 0.463858195816} C5 42 1
6 {} {0.515843169654 0.223066844955 0.268694625208} C6 43 1
8 {} {0.592027223813 0.195040002524 0.386606332569} O7 44 1
8 {} {0.606463395062 0.196675078689 0.212445707585} O8 45 1
14 {} {0.654297124585 0.476211495781 0.460900865483} Si8 46 1
7 {} {0.638803914709 0.557292480214 0.487980563828} N4 47 1
14 {} {0.645049618765 0.584838366666 0.598277034867} Si9 48 1
14 {} {0.614917629156 0.610946546786 0.408491342747} Si10 49 1
7 {} {0.625906754474 0.591904666515 0.298917229852} N5 50 1
7 {} {0.698074898374 0.60465421437 0.634436732834} N6 51 1
1 {} {0.573280938868 0.354525977969 0.264301079126} H22 52 1
1 {} {0.628023774089 0.327903630783 0.290653871312} H23 53 1
1 {} {0.614995091338 0.260113769434 0.477767777953} H24 54 1
1 {} {0.509548643346 0.39800238307 0.419301903323} H25 55 1
1 {} {0.527449537879 0.386506506318 0.531375697139} H26 56 1
1 {} {0.511877178223 0.316117644724 0.466240985108} H27 57 1
1 {} {0.506506411776 0.169963966709 0.264037846718} H28 58 1
1 {} {0.506612882486 0.247249928815 0.205318179318} H29 59 1
1 {} {0.495420754831 0.24599622186 0.321421528885} H30 60 1
1 {} {0.594683606612 0.146693450164 0.384359491674} H31 61 1
1 {} {0.5932542625 0.192663709921 0.153725625369} H32 62 1
1 {} {0.676303520177 0.447396638195 0.54154596268} H33 63 1
1 {} {0.686030341739 0.475782312794 0.384257281267} H34 64 1
1 {} {0.61777888421 0.647099368226 0.605084615282} H35 65 1
1 {} {0.628924206504 0.531926940898 0.660312149557} H36 66 1
1 {} {0.565181625403 0.61003188939 0.416675045113} H37 67 1
1 {} {0.631846461586 0.679722284725 0.427199075946} H38 68 1
1 {} {0.609652698517 0.553156771721 0.269400115726} H39 69 1
1 {} {0.657589127739 0.595212976544 0.275105607658} H40 70 1
1 {} {0.7194403906 0.567498644975 0.652492917555} H41 71 1
1 {} {0.715018824513 0.643807473606 0.60737294661} 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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Color string {{#65d9f0}}
Criteria string {{}}
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Table string {{}}
Type string atom
UseColor int 0
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@data
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