iterations/neb0_image04_iter52.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848350837182 0.307071071213 0.063010575232} Si1 1 0.0 1
14 {} {0.848803924068 0.38515770932 0.444766967622} Si2 2 0.0 1
14 {} {0.0983240563064 0.307007331676 0.19304173977} Si3 3 0.0 1
14 {} {0.0985915007392 0.383176752527 0.317917140076} Si4 4 0.0 1
14 {} {0.855843864185 0.541150348855 0.436711995835} Si5 5 0.0 1
14 {} {0.10359617579 0.53747252757 0.307365753706} Si6 6 0.0 1
14 {} {0.849763153901 0.458738388333 0.0644749306745} Si7 7 0.0 1
14 {} {0.845042137714 0.229288556054 0.442205854875} Si8 8 0.0 1
14 {} {0.0995557070517 0.458463784029 0.193102972445} Si9 9 0.0 1
14 {} {0.0948966541705 0.228540751393 0.31390350698} Si10 10 0.0 1
8 {} {0.35358659391 0.593154027074 0.520565877415} O1 11 0.0 1
14 {} {0.337089093486 0.65824450386 0.522788418005} Si11 12 0.0 1
8 {} {0.111401832847 0.589607217885 0.211656191402} O2 13 0.0 1
1 {} {0.0116419484584 0.593470369821 0.151339825749} H1 14 0.0 1
8 {} {0.333995885061 0.177902015326 0.541196704405} O3 15 0.0 1
1 {} {0.933117286162 0.174691721571 0.601560257132} H2 16 0.0 1
8 {} {0.0836773732459 0.176895444463 0.215943921781} O4 17 0.0 1
1 {} {0.182708689165 0.17327111789 0.155863502285} H3 18 0.0 1
14 {} {0.848758822519 0.307662523187 0.564502084923} Si12 19 0.0 1
14 {} {0.849116421754 0.383609561069 0.938994423941} Si13 20 0.0 1
14 {} {0.098832046897 0.308176004632 0.693810047907} Si14 21 0.0 1
14 {} {0.0994701154299 0.38642943074 0.812257517257} Si15 22 0.0 1
14 {} {0.850028159833 0.537718958426 0.948600257397} Si16 23 0.0 1
14 {} {0.101277151889 0.541601005116 0.823551307643} Si17 24 0.0 1
14 {} {0.850079384354 0.464027451851 0.562689792393} Si18 25 0.0 1
14 {} {0.844996238156 0.228467865134 0.942729197995} Si19 26 0.0 1
14 {} {0.0992136892651 0.465357716824 0.693409212942} Si20 27 0.0 1
14 {} {0.0950979937441 0.229342299982 0.814838171514} Si21 28 0.0 1
8 {} {0.36250185022 0.588674667897 0.0470053238228} O5 29 0.0 1
1 {} {0.262361470197 0.59383041753 0.106270181063} H4 30 0.0 1
8 {} {0.127125867636 0.598792899158 0.752558804239} O6 31 0.0 1
1 {} {0.0300221727898 0.622593189414 0.734808624007} H5 32 0.0 1
8 {} {0.333805706375 0.176929535874 0.0411090062564} O7 33 0.0 1
1 {} {0.93290391512 0.173369981517 0.101181552517} H6 34 0.0 1
8 {} {0.0840080359006 0.178546081883 0.714502821121} O8 35 0.0 1
1 {} {0.183433831859 0.174918756577 0.65457779921} H7 36 0.0 1
14 {} {0.348305989088 0.307048033642 0.0630109617228} Si22 37 0.0 1
14 {} {0.348694025563 0.385391187461 0.444694649154} Si23 38 0.0 1
14 {} {0.598294903698 0.307024565906 0.192964086385} Si24 39 0.0 1
14 {} {0.598894037711 0.383201487006 0.317903200256} Si25 40 0.0 1
14 {} {0.354151547672 0.53992061479 0.433986417245} Si26 41 0.0 1
14 {} {0.605985446882 0.538299288719 0.308347058271} Si27 42 0.0 1
14 {} {0.350222833363 0.458197139059 0.0662921771809} Si28 43 0.0 1
14 {} {0.345016332177 0.229125698428 0.442044539624} Si29 44 0.0 1
14 {} {0.600849656666 0.458845698159 0.193982960451} Si30 45 0.0 1
14 {} {0.595065356483 0.228618127203 0.313934629668} Si31 46 0.0 1
8 {} {0.854055231039 0.593789060645 0.526463684706} O9 47 0.0 1
1 {} {0.940420166199 0.622276782401 0.519580644452} H8 48 0.0 1
8 {} {0.614349159214 0.589795922426 0.211204463266} O10 49 0.0 1
1 {} {0.513095907569 0.593976826599 0.152178206264} H9 50 0.0 1
8 {} {0.83382207721 0.178116354208 0.541471166712} O11 51 0.0 1
1 {} {0.433191054938 0.174398328624 0.601318140666} H10 52 0.0 1
8 {} {0.583977911301 0.177014566998 0.21588460105} O12 53 0.0 1
1 {} {0.682944672384 0.173413899657 0.155742057836} H11 54 0.0 1
14 {} {0.348542881629 0.307673375957 0.564151683153} Si32 55 0.0 1
14 {} {0.349324125144 0.383606126244 0.939399971817} Si33 56 0.0 1
14 {} {0.598500825616 0.30791962276 0.693557811558} Si34 57 0.0 1
14 {} {0.599000429311 0.385897428564 0.812224800851} Si35 58 0.0 1
14 {} {0.34908089332 0.536689114813 0.951526139617} Si36 59 0.0 1
14 {} {0.596828123059 0.539935890678 0.823512945689} Si37 60 0.0 1
14 {} {0.349020632216 0.464094775117 0.56290968074} Si38 61 0.0 1
14 {} {0.345033228009 0.228437603204 0.942800497962} Si39 62 0.0 1
14 {} {0.59942507042 0.464410350242 0.692461754468} Si40 63 0.0 1
14 {} {0.594999431454 0.229227876268 0.814760336793} Si41 64 0.0 1
8 {} {0.861614172924 0.589581326596 0.0448657955576} O13 65 0.0 1
1 {} {0.761795335666 0.594193105668 0.105063983098} H12 66 0.0 1
8 {} {0.595194353849 0.5950189797 0.743425526878} O14 67 0.0 1
14 {} {0.602875963094 0.66014735789 0.739863343102} Si42 68 0.0 1
8 {} {0.833907513311 0.176964767209 0.0410440789769} O15 69 0.0 1
1 {} {0.4328285841 0.173349648371 0.10121051687} H13 70 0.0 1
8 {} {0.583911229199 0.178343784307 0.714705403605} O16 71 0.0 1
1 {} {0.683265707104 0.174830220286 0.654681275775} H14 72 0.0 1
7 {} {0.467334503804 0.685035090321 0.630979279226} N 73 0.0 1
1 {} {0.436344169822 0.745885026015 0.65443078885} H16 74 0.0 1
9 {} {0.804395051175 0.674636068311 0.720528485977} F4 75 0.0 1
9 {} {0.361027186534 0.679174777558 0.385814531217} F5 76 0.0 1
9 {} {0.557298675312 0.680134161265 0.875796572681} F3 77 0.0 1
9 {} {0.131703317187 0.668474220019 0.549233443599} F1 78 0.0 1
9 {} {0.415125748031 0.783824103267 0.67760005199} F2 79 0.0 1
9 {} {0.59330961627 0.745143941005 0.511886749128} F6 80 0.0 1
@end
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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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@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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end