./iterations/neb0_image05_iter56.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848746054642 0.3074669656 0.0634767899442} Si1 1 0.0 1
14 {} {0.849415137671 0.385199698282 0.44423881136} Si2 2 0.0 1
14 {} {0.0987056213863 0.307330417179 0.192598452457} Si3 3 0.0 1
14 {} {0.0987160490154 0.383546503096 0.318103076948} Si4 4 0.0 1
14 {} {0.855077495006 0.540082400982 0.436517974416} Si5 5 0.0 1
14 {} {0.101726774711 0.537074210756 0.307521019649} Si6 6 0.0 1
14 {} {0.850043393001 0.459237279499 0.0638597547086} Si7 7 0.0 1
14 {} {0.845142057978 0.229587228639 0.44201180699} Si8 8 0.0 1
14 {} {0.0987809285639 0.458593790155 0.19156171201} Si9 9 0.0 1
14 {} {0.0950200939758 0.228842614817 0.314134074296} Si10 10 0.0 1
8 {} {0.348335174668 0.59203725233 0.518605985772} O1 11 0.0 1
14 {} {0.330424729546 0.65474297077 0.516399383448} Si11 12 0.0 1
8 {} {0.110850909171 0.590208560304 0.212893540471} O2 13 0.0 1
1 {} {0.0121494189188 0.593119606536 0.151459530783} H1 14 0.0 1
8 {} {0.334416403788 0.178030510282 0.540771852668} O3 15 0.0 1
1 {} {0.933290879035 0.175113724237 0.601547329429} H2 16 0.0 1
8 {} {0.0841118665916 0.176992155713 0.216214964643} O4 17 0.0 1
1 {} {0.182903704991 0.173698896074 0.155767315285} H3 18 0.0 1
14 {} {0.849167988786 0.307897384081 0.565120675743} Si12 19 0.0 1
14 {} {0.849446500634 0.383983607566 0.938411486075} Si13 20 0.0 1
14 {} {0.0992688079419 0.308718277307 0.69351914609} Si14 21 0.0 1
14 {} {0.0996514476135 0.386954423459 0.81281213344} Si15 22 0.0 1
14 {} {0.851139446293 0.538412484342 0.946510587216} Si16 23 0.0 1
14 {} {0.105133944152 0.54148461203 0.825722226125} Si17 24 0.0 1
14 {} {0.85048835854 0.463640395319 0.563815097649} Si18 25 0.0 1
14 {} {0.845069390657 0.228817472981 0.942499977383} Si19 26 0.0 1
14 {} {0.0990353121741 0.465753504078 0.692984112546} Si20 27 0.0 1
14 {} {0.0952760449113 0.229763682588 0.815065024896} Si21 28 0.0 1
8 {} {0.363596828927 0.589230927673 0.0466190930118} O5 29 0.0 1
1 {} {0.263196219241 0.593605723049 0.105956021106} H4 30 0.0 1
8 {} {0.136499929011 0.600267198467 0.757381790364} O6 31 0.0 1
1 {} {0.0332912043118 0.619774569227 0.731881408967} H5 32 0.0 1
8 {} {0.334254113396 0.177066294493 0.0408682983599} O7 33 0.0 1
1 {} {0.933069800144 0.173803475988 0.101203435252} H6 34 0.0 1
8 {} {0.0845045313936 0.178769248915 0.714733318048} O8 35 0.0 1
1 {} {0.183674610669 0.17545337214 0.654437676663} H7 36 0.0 1
14 {} {0.348728318268 0.307431553135 0.0634856465466} Si22 37 0.0 1
14 {} {0.348774778668 0.385387439553 0.443787064184} Si23 38 0.0 1
14 {} {0.598726031057 0.307516533064 0.192713857851} Si24 39 0.0 1
14 {} {0.599541894208 0.383785819531 0.318485738638} Si25 40 0.0 1
14 {} {0.353695959947 0.537087933107 0.430751028394} Si26 41 0.0 1
14 {} {0.607547300563 0.537929416815 0.308624810281} Si27 42 0.0 1
14 {} {0.350906957113 0.458133986361 0.0678900130769} Si28 43 0.0 1
14 {} {0.345030828553 0.229528097294 0.441870862754} Si29 44 0.0 1
14 {} {0.602219415934 0.458995918371 0.192383758859} Si30 45 0.0 1
14 {} {0.595071397317 0.229023383429 0.314288152103} Si31 46 0.0 1
8 {} {0.851394197326 0.593524875779 0.52884113925} O9 47 0.0 1
1 {} {0.938681309324 0.620867214485 0.516651413183} H8 48 0.0 1
8 {} {0.613009360446 0.590807151745 0.213506066609} O10 49 0.0 1
1 {} {0.513092141474 0.593331027926 0.152585288056} H9 50 0.0 1
8 {} {0.834265163092 0.17815986904 0.541085894532} O11 51 0.0 1
1 {} {0.433399943677 0.174843035649 0.601188440642} H10 52 0.0 1
8 {} {0.584386583167 0.177234397972 0.216191454076} O12 53 0.0 1
1 {} {0.683160442433 0.173957393472 0.155725247953} H11 54 0.0 1
14 {} {0.34868558789 0.307981956921 0.564510441929} Si32 55 0.0 1
14 {} {0.349408599752 0.383952933327 0.938942567086} Si33 56 0.0 1
14 {} {0.598660357745 0.308295128912 0.692955359566} Si34 57 0.0 1
14 {} {0.599187078961 0.386179565631 0.812925302576} Si35 58 0.0 1
14 {} {0.35127759962 0.536279342543 0.952044745591} Si36 59 0.0 1
14 {} {0.597248705442 0.539573453234 0.823743861378} Si37 60 0.0 1
14 {} {0.348568651337 0.463031880709 0.564856880982} Si38 61 0.0 1
14 {} {0.345161407085 0.228790788463 0.942625668247} Si39 62 0.0 1
14 {} {0.599723310728 0.464358165695 0.691410044289} Si40 63 0.0 1
14 {} {0.595017906651 0.229580203562 0.814901980845} Si41 64 0.0 1
8 {} {0.860442202793 0.590523217352 0.0440840395363} O13 65 0.0 1
1 {} {0.761511034663 0.593875269417 0.105334367572} H12 66 0.0 1
8 {} {0.590221323967 0.59555441864 0.740946634767} O14 67 0.0 1
14 {} {0.608088697525 0.658409801149 0.736111679798} Si42 68 0.0 1
8 {} {0.834266144807 0.17708775114 0.0407459790181} O15 69 0.0 1
1 {} {0.433036373856 0.173833284718 0.101340237446} H13 70 0.0 1
8 {} {0.584355443985 0.178476257545 0.714921195643} O16 71 0.0 1
1 {} {0.683477776494 0.175286816663 0.654549890456} H14 72 0.0 1
7 {} {0.483994425284 0.685915012688 0.613348732283} N 73 0.0 1
1 {} {0.418726434456 0.75627972293 0.665868992772} H16 74 0.0 1
9 {} {0.804892002994 0.677910158474 0.716803259553} F4 75 0.0 1
9 {} {0.344225393351 0.680477726567 0.382783565112} F5 76 0.0 1
9 {} {0.540557026618 0.685008153483 0.860087345095} F3 77 0.0 1
9 {} {0.137792098454 0.671298541097 0.561230577474} F1 78 0.0 1
9 {} {0.411944238118 0.792463185304 0.68382113978} F2 79 0.0 1
9 {} {0.610319541916 0.712165088091 0.536076072518} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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
@data
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@Columns Subset
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