iterations/neb0_image07_iter47.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849072875184 0.307552610515 0.0630099200452} Si1 1 0.0 1
14 {} {0.849782205386 0.385190823749 0.444581077918} Si2 2 0.0 1
14 {} {0.09906782592 0.307347911508 0.192699061458} Si3 3 0.0 1
14 {} {0.0991986780032 0.383475716618 0.317660163781} Si4 4 0.0 1
14 {} {0.857083695313 0.541356399863 0.437123209007} Si5 5 0.0 1
14 {} {0.104642562722 0.538209393001 0.308073438025} Si6 6 0.0 1
14 {} {0.84994937468 0.458754239345 0.0658976379411} Si7 7 0.0 1
14 {} {0.84536754723 0.229659905676 0.442082510023} Si8 8 0.0 1
14 {} {0.100289006399 0.458842321346 0.193499689869} Si9 9 0.0 1
14 {} {0.0952236665503 0.228916362519 0.313912289174} Si10 10 0.0 1
8 {} {0.368710606444 0.596302769256 0.515074970631} O1 11 0.0 1
14 {} {0.341377841971 0.660970907046 0.517359257139} Si11 12 0.0 1
8 {} {0.111670387273 0.589597965968 0.210334492315} O2 13 0.0 1
1 {} {0.0118748214343 0.593422870682 0.150046160446} H1 14 0.0 1
8 {} {0.334537908742 0.178131746477 0.540697074729} O3 15 0.0 1
1 {} {0.933413300325 0.175129907041 0.601276451333} H2 16 0.0 1
8 {} {0.0841952633876 0.177182181709 0.216013298432} O4 17 0.0 1
1 {} {0.183117849327 0.173726988602 0.155800076502} H3 18 0.0 1
14 {} {0.84942946286 0.307933764974 0.564978556556} Si12 19 0.0 1
14 {} {0.84962448648 0.384125851415 0.939102158356} Si13 20 0.0 1
14 {} {0.0993933130396 0.308925108145 0.694022326814} Si14 21 0.0 1
14 {} {0.100141399381 0.387433738056 0.812719515151} Si15 22 0.0 1
14 {} {0.84994405911 0.537324470061 0.949168733606} Si16 23 0.0 1
14 {} {0.101784643573 0.542773862243 0.825037294797} Si17 24 0.0 1
14 {} {0.851009648982 0.463984470616 0.562143144756} Si18 25 0.0 1
14 {} {0.845380348057 0.228926098579 0.942563366963} Si19 26 0.0 1
14 {} {0.100162432598 0.466532220028 0.692326423738} Si20 27 0.0 1
14 {} {0.0955716233385 0.229961016661 0.815038686995} Si21 28 0.0 1
8 {} {0.364399201303 0.588809539441 0.0466955510279} O5 29 0.0 1
1 {} {0.263739145468 0.593860673495 0.10556314714} H4 30 0.0 1
8 {} {0.136580303988 0.602904472445 0.773294710361} O6 31 0.0 1
1 {} {0.0648081795359 0.621749147534 0.713794555307} H5 32 0.0 1
8 {} {0.334329746107 0.177340363036 0.0410101257156} O7 33 0.0 1
1 {} {0.933349928594 0.173851354087 0.101089015573} H6 34 0.0 1
8 {} {0.0845023132473 0.179281241155 0.714196032615} O8 35 0.0 1
1 {} {0.183949954764 0.175649553136 0.654314149384} H7 36 0.0 1
14 {} {0.349050807515 0.307586824609 0.0629968208846} Si22 37 0.0 1
14 {} {0.34919545273 0.385973720601 0.44449063015} Si23 38 0.0 1
14 {} {0.599048076989 0.307643490786 0.192619452044} Si24 39 0.0 1
14 {} {0.599810349364 0.383698916209 0.318187467728} Si25 40 0.0 1
14 {} {0.356797670899 0.541372697278 0.432246578198} Si26 41 0.0 1
14 {} {0.607412435702 0.539158477508 0.30904312235} Si27 42 0.0 1
14 {} {0.351703711685 0.458562005138 0.0677697431503} Si28 43 0.0 1
14 {} {0.345295006702 0.229553153927 0.441867763744} Si29 44 0.0 1
14 {} {0.602049466289 0.459523914109 0.195206313746} Si30 45 0.0 1
14 {} {0.595391624959 0.22923868915 0.314002412579} Si31 46 0.0 1
8 {} {0.862253567207 0.592150976574 0.533520720937} O9 47 0.0 1
1 {} {0.942312869081 0.621909927987 0.521037284717} H8 48 0.0 1
8 {} {0.61460506586 0.590962235271 0.212437746925} O10 49 0.0 1
1 {} {0.513817281277 0.594212636366 0.1526777533} H9 50 0.0 1
8 {} {0.834268317949 0.17829687663 0.541011550093} O11 51 0.0 1
1 {} {0.433618080637 0.174726069502 0.600914976742} H10 52 0.0 1
8 {} {0.584534234779 0.177579517223 0.215907554821} O12 53 0.0 1
1 {} {0.683454762222 0.174082596812 0.155710229109} H11 54 0.0 1
14 {} {0.348939312081 0.308148408543 0.564548933603} Si32 55 0.0 1
14 {} {0.350148626408 0.384314820175 0.939741420058} Si33 56 0.0 1
14 {} {0.599004629844 0.308295520963 0.693532738582} Si34 57 0.0 1
14 {} {0.59959427333 0.386287831862 0.812534531223} Si35 58 0.0 1
14 {} {0.349498280496 0.536611559558 0.951666576129} Si36 59 0.0 1
14 {} {0.598150765237 0.539456358826 0.824681246577} Si37 60 0.0 1
14 {} {0.350192621175 0.46539691907 0.562097620694} Si38 61 0.0 1
14 {} {0.345574541962 0.228901951585 0.94267792808} Si39 62 0.0 1
14 {} {0.600398907611 0.464582500752 0.69154374599} Si40 63 0.0 1
14 {} {0.595396045605 0.229600045095 0.814789862325} Si41 64 0.0 1
8 {} {0.861211764361 0.589734181003 0.0442732409951} O13 65 0.0 1
1 {} {0.762114545955 0.594268416913 0.104717198187} H12 66 0.0 1
8 {} {0.598094526253 0.595283867903 0.745388609941} O14 67 0.0 1
14 {} {0.598150479769 0.659550302591 0.744989630292} Si42 68 0.0 1
8 {} {0.834450563367 0.177361029268 0.0408692482623} O15 69 0.0 1
1 {} {0.433263451618 0.173934525615 0.101225607686} H13 70 0.0 1
8 {} {0.584415761726 0.17872027754 0.714538945292} O16 71 0.0 1
1 {} {0.683695307712 0.17533950943 0.654420838159} H14 72 0.0 1
7 {} {0.448487064083 0.688057002814 0.646157974838} N 73 0.0 1
1 {} {0.435343821585 0.752708415415 0.657464951533} H16 74 0.0 1
9 {} {0.792084165385 0.678991407641 0.717748635275} F4 75 0.0 1
9 {} {0.294890961347 0.679187733661 0.378374946029} F5 76 0.0 1
9 {} {0.548169913333 0.68021902538 0.879092865506} F3 77 0.0 1
9 {} {0.137086074534 0.66760663033 0.569657000554} F1 78 0.0 1
9 {} {0.432982610434 0.791190977295 0.662040171886} F2 79 0.0 1
9 {} {0.563409317203 0.689314393525 0.491630446699} F6 80 0.0 1
@end
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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
@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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end