./iterations/neb0_image06_iter32.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848959699757 0.307566144842 0.0630125307966} Si1 1 0.0 1
14 {} {0.849470571393 0.385199494436 0.444183125382} Si2 2 0.0 1
14 {} {0.0988952401619 0.307301241617 0.192443747181} Si3 3 0.0 1
14 {} {0.0988425619756 0.383451879504 0.317839841278} Si4 4 0.0 1
14 {} {0.856724418946 0.541122279085 0.436506054501} Si5 5 0.0 1
14 {} {0.103230837302 0.537569590449 0.307284986024} Si6 6 0.0 1
14 {} {0.848184417513 0.45884682456 0.0662971673375} Si7 7 0.0 1
14 {} {0.845325709848 0.229679740723 0.442004401522} Si8 8 0.0 1
14 {} {0.0994920606095 0.458561485309 0.191622772774} Si9 9 0.0 1
14 {} {0.0951441610057 0.228926041598 0.313995439484} Si10 10 0.0 1
8 {} {0.357053816387 0.594534090668 0.516866382028} O1 11 0.0 1
14 {} {0.320179558203 0.656728544676 0.521671534963} Si11 12 0.0 1
8 {} {0.111807373884 0.589947684809 0.210941602495} O2 13 0.0 1
1 {} {0.0124697954187 0.593481392374 0.150089990106} H1 14 0.0 1
8 {} {0.334393174375 0.177963134079 0.540718621807} O3 15 0.0 1
1 {} {0.933351160706 0.175148355933 0.6013154579} H2 16 0.0 1
8 {} {0.0840603229389 0.177127775874 0.216002715654} O4 17 0.0 1
1 {} {0.183050475386 0.173742155272 0.155835123715} H3 18 0.0 1
14 {} {0.849380870159 0.307921646187 0.565054342734} Si12 19 0.0 1
14 {} {0.849329505055 0.384234261026 0.938930145828} Si13 20 0.0 1
14 {} {0.0991291661068 0.308749755666 0.693908481778} Si14 21 0.0 1
14 {} {0.0999189616048 0.387059671051 0.813316309613} Si15 22 0.0 1
14 {} {0.85019097638 0.537275208579 0.948516324349} Si16 23 0.0 1
14 {} {0.100251089066 0.541780623987 0.825009133189} Si17 24 0.0 1
14 {} {0.850837081491 0.464060561231 0.561955994431} Si18 25 0.0 1
14 {} {0.845364767469 0.228919442913 0.942467639287} Si19 26 0.0 1
14 {} {0.0997129881172 0.465943544744 0.691681187035} Si20 27 0.0 1
14 {} {0.0954861349168 0.229941025721 0.815058190753} Si21 28 0.0 1
8 {} {0.364242071347 0.589151124886 0.0464167191254} O5 29 0.0 1
1 {} {0.2633457 0.593565966225 0.105442296999} H4 30 0.0 1
8 {} {0.134833470675 0.603231604708 0.770272740595} O6 31 0.0 1
1 {} {0.0591316518037 0.622589547981 0.71716259206} H5 32 0.0 1
8 {} {0.334207493111 0.177260246095 0.0410306849591} O7 33 0.0 1
1 {} {0.933270148652 0.173873779475 0.1011212163} H6 34 0.0 1
8 {} {0.0844065841221 0.179166544058 0.714241754096} O8 35 0.0 1
1 {} {0.183874208485 0.175637920636 0.65436210159} H7 36 0.0 1
14 {} {0.349056331193 0.307549531435 0.0631267187675} Si22 37 0.0 1
14 {} {0.349492027816 0.385068338092 0.44343049683} Si23 38 0.0 1
14 {} {0.59906651324 0.307687448311 0.192477412142} Si24 39 0.0 1
14 {} {0.600053845329 0.383612225997 0.31845630599} Si25 40 0.0 1
14 {} {0.354382859433 0.539853695691 0.432230790955} Si26 41 0.0 1
14 {} {0.606791410906 0.539471482541 0.310359126713} Si27 42 0.0 1
14 {} {0.352087999568 0.458850136411 0.0679686616642} Si28 43 0.0 1
14 {} {0.345171440858 0.229439848067 0.441827428531} Si29 44 0.0 1
14 {} {0.601341711113 0.459679710663 0.195522240657} Si30 45 0.0 1
14 {} {0.595315149055 0.229277877801 0.314040025997} Si31 46 0.0 1
8 {} {0.858479175409 0.593154016756 0.532723912946} O9 47 0.0 1
1 {} {0.944683375155 0.620953405928 0.523736857997} H8 48 0.0 1
8 {} {0.613772601361 0.591129854254 0.212481944904} O10 49 0.0 1
1 {} {0.513942094312 0.594007017502 0.151483363664} H9 50 0.0 1
8 {} {0.834167328478 0.178275416149 0.541081147705} O11 51 0.0 1
1 {} {0.433456400483 0.174712050464 0.600979015907} H10 52 0.0 1
8 {} {0.584448553166 0.177514784527 0.215934516131} O12 53 0.0 1
1 {} {0.683378453755 0.17406735893 0.155731998089} H11 54 0.0 1
14 {} {0.348744800376 0.30773452454 0.56487551833} Si32 55 0.0 1
14 {} {0.350253405531 0.384376421831 0.939591335573} Si33 56 0.0 1
14 {} {0.598995255864 0.308284886736 0.693266924257} Si34 57 0.0 1
14 {} {0.599674175172 0.386352615177 0.812514078189} Si35 58 0.0 1
14 {} {0.348608127295 0.536691217677 0.950815291594} Si36 59 0.0 1
14 {} {0.597699698298 0.539400814281 0.824835483126} Si37 60 0.0 1
14 {} {0.35031403931 0.463941961844 0.563106745091} Si38 61 0.0 1
14 {} {0.345415456457 0.228907058466 0.942636888563} Si39 62 0.0 1
14 {} {0.60105771564 0.464653196792 0.691381662173} Si40 63 0.0 1
14 {} {0.595314288234 0.229622089824 0.81492227621} Si41 64 0.0 1
8 {} {0.861992544563 0.589873624875 0.0438935097681} O13 65 0.0 1
1 {} {0.762916220583 0.593904235768 0.104561199172} H12 66 0.0 1
8 {} {0.59418000311 0.595948734298 0.743887473529} O14 67 0.0 1
14 {} {0.603729859088 0.658972612601 0.741054658567} Si42 68 0.0 1
8 {} {0.834338024639 0.177290956876 0.0408988702595} O15 69 0.0 1
1 {} {0.433210013288 0.173939288954 0.101212895383} H13 70 0.0 1
8 {} {0.584263529444 0.178680440366 0.714559890527} O16 71 0.0 1
1 {} {0.683588402547 0.175385415768 0.65447087535} H14 72 0.0 1
7 {} {0.469580133003 0.686512611313 0.622126219043} N 73 0.0 1
1 {} {0.435131951868 0.751889782362 0.653680737024} H16 74 0.0 1
9 {} {0.797700097658 0.67907625066 0.719425132944} F4 75 0.0 1
9 {} {0.312939957913 0.676997306428 0.38439687645} F5 76 0.0 1
9 {} {0.545905767229 0.681202173128 0.871718280731} F3 77 0.0 1
9 {} {0.126926490677 0.668761554884 0.571958301755} F1 78 0.0 1
9 {} {0.432085419641 0.789057537452 0.664825831775} F2 79 0.0 1
9 {} {0.584841809139 0.705412470028 0.515463062036} 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
@end
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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