iterations/neb0_image09_iter58.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#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
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.849674146724 0.30787956199 0.0626252963764} Si1 1 0.0 1
14 {} {0.850215536271 0.385211857769 0.44446535928} Si2 2 0.0 1
14 {} {0.0995983655852 0.307600447902 0.19270875404} Si3 3 0.0 1
14 {} {0.0999771712894 0.383576999504 0.318071235964} Si4 4 0.0 1
14 {} {0.861067134219 0.542512916936 0.439417824246} Si5 5 0.0 1
14 {} {0.104494666782 0.537952923941 0.304895302075} Si6 6 0.0 1
14 {} {0.849203893651 0.458858865767 0.0659015221245} Si7 7 0.0 1
14 {} {0.845902637314 0.229925911836 0.442302793027} Si8 8 0.0 1
14 {} {0.0999671327864 0.458732254172 0.193101625136} Si9 9 0.0 1
14 {} {0.0956651851509 0.229153938529 0.313671404639} Si10 10 0.0 1
8 {} {0.339190178025 0.592020068463 0.524994406156} O1 11 0.0 1
14 {} {0.353204570728 0.659178082188 0.516942579536} Si11 12 0.0 1
8 {} {0.112854008833 0.589567264966 0.208304209358} O2 13 0.0 1
1 {} {0.0122804751437 0.594221865155 0.14904815322} H1 14 0.0 1
8 {} {0.334895837332 0.178285441044 0.540445083198} O3 15 0.0 1
1 {} {0.933792250826 0.175253341269 0.601024921283} H2 16 0.0 1
8 {} {0.0846131688387 0.177424492672 0.215924702727} O4 17 0.0 1
1 {} {0.183607795173 0.173851602983 0.155808317863} H3 18 0.0 1
14 {} {0.850092518604 0.30814255339 0.565186068311} Si12 19 0.0 1
14 {} {0.849976156551 0.384454230758 0.938530458807} Si13 20 0.0 1
14 {} {0.100050849856 0.309575893779 0.694545638493} Si14 21 0.0 1
14 {} {0.100798449362 0.38829046737 0.812482460289} Si15 22 0.0 1
14 {} {0.851983384923 0.537708485448 0.951228630219} Si16 23 0.0 1
14 {} {0.103294951952 0.543394540615 0.820881841711} Si17 24 0.0 1
14 {} {0.851184333008 0.464284505875 0.560758551305} Si18 25 0.0 1
14 {} {0.846019892931 0.22923958483 0.942603506033} Si19 26 0.0 1
14 {} {0.101405770956 0.466977223839 0.690678213183} Si20 27 0.0 1
14 {} {0.0962748375436 0.230445694539 0.814931892284} Si21 28 0.0 1
8 {} {0.364045269902 0.589246268119 0.0470290915153} O5 29 0.0 1
1 {} {0.263558851173 0.594208379643 0.106751164322} H4 30 0.0 1
8 {} {0.110469045252 0.604621786543 0.779426702792} O6 31 0.0 1
1 {} {0.112944153935 0.625645813137 0.701318463493} H5 32 0.0 1
8 {} {0.334866516404 0.177729013835 0.0410840863434} O7 33 0.0 1
1 {} {0.933895342641 0.174026275957 0.100959360427} H6 34 0.0 1
8 {} {0.0849610186506 0.179900458589 0.713917656638} O8 35 0.0 1
1 {} {0.184513377064 0.176007804216 0.65421345078} H7 36 0.0 1
14 {} {0.349498077732 0.307896680096 0.0626806839492} Si22 37 0.0 1
14 {} {0.349996263754 0.385531108968 0.444402507084} Si23 38 0.0 1
14 {} {0.599554359823 0.308045219181 0.192619503141} Si24 39 0.0 1
14 {} {0.600238028451 0.383971750384 0.318478460651} Si25 40 0.0 1
14 {} {0.353814909128 0.541234811058 0.434729940341} Si26 41 0.0 1
14 {} {0.609232616402 0.541221573081 0.310349653745} Si27 42 0.0 1
14 {} {0.353243278384 0.458733946088 0.0684498093918} Si28 43 0.0 1
14 {} {0.345573790111 0.229827297333 0.442141021534} Si29 44 0.0 1
14 {} {0.603076487575 0.46053180305 0.197815393312} Si30 45 0.0 1
14 {} {0.595792436389 0.229591233375 0.313879907527} Si31 46 0.0 1
8 {} {0.875475309792 0.590677840276 0.539155166987} O9 47 0.0 1
1 {} {0.948508931997 0.622657676037 0.529711078707} H8 48 0.0 1
8 {} {0.617221431787 0.591258710498 0.209556803379} O10 49 0.0 1
1 {} {0.514587888088 0.595659220819 0.152012496962} H9 50 0.0 1
8 {} {0.83465335293 0.178453595612 0.540782571473} O11 51 0.0 1
1 {} {0.433997635359 0.174757274405 0.600558886424} H10 52 0.0 1
8 {} {0.585007694428 0.177957275355 0.215835280165} O12 53 0.0 1
1 {} {0.684011934226 0.174355439741 0.155719652016} H11 54 0.0 1
14 {} {0.349178842653 0.308243081014 0.564426347669} Si32 55 0.0 1
14 {} {0.350656587096 0.384671714652 0.939597731381} Si33 56 0.0 1
14 {} {0.599253977311 0.308701835969 0.693558115492} Si34 57 0.0 1
14 {} {0.599897806589 0.386830331102 0.812300795738} Si35 58 0.0 1
14 {} {0.353605269019 0.537001324144 0.953550148736} Si36 59 0.0 1
14 {} {0.600481981435 0.541599480078 0.819138004054} Si37 60 0.0 1
14 {} {0.351349221505 0.46438969864 0.560419540633} Si38 61 0.0 1
14 {} {0.346227162346 0.229234412346 0.942762167058} Si39 62 0.0 1
14 {} {0.600897059525 0.465121041354 0.691021455558} Si40 63 0.0 1
14 {} {0.595993816913 0.229953953524 0.814592318604} Si41 64 0.0 1
8 {} {0.861187267688 0.590052093304 0.0445926972836} O13 65 0.0 1
1 {} {0.761870288005 0.594760914794 0.105805926787} H12 66 0.0 1
8 {} {0.592976426941 0.597264862601 0.744664653054} O14 67 0.0 1
14 {} {0.587352818586 0.663062033549 0.746102738395} Si42 68 0.0 1
8 {} {0.834876326062 0.17772002435 0.0408952193176} O15 69 0.0 1
1 {} {0.433863328859 0.174182900087 0.101214850685} H13 70 0.0 1
8 {} {0.584861391915 0.17912750411 0.714356015667} O16 71 0.0 1
1 {} {0.684166661113 0.175527106439 0.654337719164} H14 72 0.0 1
7 {} {0.440984169661 0.688960239027 0.646755889445} N 73 0.0 1
1 {} {0.435110264269 0.753896582563 0.655605002186} H16 74 0.0 1
9 {} {0.782918230567 0.681266576911 0.718284166954} F4 75 0.0 1
9 {} {0.26637925803 0.683524829802 0.393320254388} F5 76 0.0 1
9 {} {0.547409458647 0.678772901289 0.886455006195} F3 77 0.0 1
9 {} {0.140714846101 0.661175563874 0.584795309731} F1 78 0.0 1
9 {} {0.437040850345 0.792014801801 0.659008268688} F2 79 0.0 1
9 {} {0.552766049672 0.659909216171 0.4516315124} F6 80 0.0 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}}}
@end
@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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end