./iterations/neb0_image06_iter26.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 {} {0.848953552468 0.307553535544 0.0629203462522} Si1 1 0.0 1
14 {} {0.849446466333 0.385209825601 0.444392475919} Si2 2 0.0 1
14 {} {0.0988709384528 0.307291883746 0.192521251591} Si3 3 0.0 1
14 {} {0.0988218732511 0.383431390813 0.317652950912} Si4 4 0.0 1
14 {} {0.857267554423 0.541519273739 0.436955356508} Si5 5 0.0 1
14 {} {0.10296812893 0.537505243792 0.306817312687} Si6 6 0.0 1
14 {} {0.847696018841 0.458861719939 0.0663091053966} Si7 7 0.0 1
14 {} {0.845317413382 0.229658757991 0.442060233103} Si8 8 0.0 1
14 {} {0.0993687565732 0.458525684293 0.191734415587} Si9 9 0.0 1
14 {} {0.0951307877514 0.228903263709 0.313945812574} Si10 10 0.0 1
8 {} {0.356646587834 0.595241806362 0.516953671322} O1 11 0.0 1
14 {} {0.321183336899 0.656916861215 0.522406352382} Si11 12 0.0 1
8 {} {0.111904840532 0.589871026921 0.210873037991} O2 13 0.0 1
1 {} {0.0125905470636 0.593563164339 0.150101702318} H1 14 0.0 1
8 {} {0.33435634532 0.177967408303 0.540709256626} O3 15 0.0 1
1 {} {0.933324941763 0.175124362637 0.601311339012} H2 16 0.0 1
8 {} {0.0840296216444 0.177150330991 0.216003757599} O4 17 0.0 1
1 {} {0.183037042272 0.173720341849 0.155846133785} H3 18 0.0 1
14 {} {0.849372897714 0.307923816835 0.564941099407} Si12 19 0.0 1
14 {} {0.849324199697 0.384263054917 0.939165854148} Si13 20 0.0 1
14 {} {0.0990972965902 0.308757623907 0.69404760098} Si14 21 0.0 1
14 {} {0.0999261398148 0.387021955257 0.812981457155} Si15 22 0.0 1
14 {} {0.849679663266 0.537229520529 0.948838949281} Si16 23 0.0 1
14 {} {0.100131203413 0.542875151007 0.82400333311} Si17 24 0.0 1
14 {} {0.85080319091 0.464074662101 0.561612797368} Si18 25 0.0 1
14 {} {0.845371999868 0.228893401094 0.94252520351} Si19 26 0.0 1
14 {} {0.099741698337 0.465470768929 0.69125928623} Si20 27 0.0 1
14 {} {0.095470560811 0.229939254349 0.814963323266} Si21 28 0.0 1
8 {} {0.363913866383 0.589093017638 0.0463497758339} O5 29 0.0 1
1 {} {0.263172310249 0.593579666688 0.105538145552} H4 30 0.0 1
8 {} {0.132473453282 0.601691273513 0.772329109398} O6 31 0.0 1
1 {} {0.0599257957403 0.623734233367 0.715449440978} H5 32 0.0 1
8 {} {0.334181389714 0.177280440331 0.0410318228827} O7 33 0.0 1
1 {} {0.933258950742 0.173856142053 0.101122942991} H6 34 0.0 1
8 {} {0.084382184055 0.179189774083 0.714250136046} O8 35 0.0 1
1 {} {0.183856680823 0.175618199035 0.65438015768} H7 36 0.0 1
14 {} {0.349020850847 0.307535563277 0.0630357267475} Si22 37 0.0 1
14 {} {0.349540820004 0.384922322302 0.443588154192} Si23 38 0.0 1
14 {} {0.599042943548 0.307703534674 0.192551957647} Si24 39 0.0 1
14 {} {0.600054197443 0.383655910406 0.318205905809} Si25 40 0.0 1
14 {} {0.353782693561 0.540071130487 0.43278965845} Si26 41 0.0 1
14 {} {0.606899506189 0.539538211537 0.310224476202} Si27 42 0.0 1
14 {} {0.352339917254 0.458871709523 0.0678628638844} Si28 43 0.0 1
14 {} {0.345157996339 0.229400721845 0.441893642194} Si29 44 0.0 1
14 {} {0.601287364172 0.459763770941 0.196122852087} Si30 45 0.0 1
14 {} {0.59529008316 0.22924391219 0.313997264944} Si31 46 0.0 1
8 {} {0.858190669527 0.592995432475 0.532342042914} O9 47 0.0 1
1 {} {0.946281791461 0.6210629512 0.52475920077} H8 48 0.0 1
8 {} {0.61370006657 0.591049756978 0.212246947752} O10 49 0.0 1
1 {} {0.514123538477 0.594109363908 0.151193171476} H9 50 0.0 1
8 {} {0.834141712874 0.178302137672 0.541081601838} O11 51 0.0 1
1 {} {0.433408842977 0.174681912286 0.600980909417} H10 52 0.0 1
8 {} {0.584422771381 0.177530141884 0.21593709805} O12 53 0.0 1
1 {} {0.683363788469 0.174038009847 0.155736090287} H11 54 0.0 1
14 {} {0.348698875236 0.307682210825 0.564795936736} Si32 55 0.0 1
14 {} {0.350266988248 0.384363411614 0.939780417128} Si33 56 0.0 1
14 {} {0.598971179396 0.308271960305 0.693346109297} Si34 57 0.0 1
14 {} {0.599694398668 0.386357905267 0.812206226003} Si35 58 0.0 1
14 {} {0.349488559548 0.536824257519 0.95076909956} Si36 59 0.0 1
14 {} {0.598180735934 0.539445904794 0.824967449818} Si37 60 0.0 1
14 {} {0.350513036359 0.463620525416 0.562890123934} Si38 61 0.0 1
14 {} {0.345389376699 0.228887733273 0.942697426856} Si39 62 0.0 1
14 {} {0.60111055701 0.464705393644 0.691544746957} Si40 63 0.0 1
14 {} {0.595311808674 0.229607737323 0.814856438217} Si41 64 0.0 1
8 {} {0.862115445596 0.589760457009 0.0438312880136} O13 65 0.0 1
1 {} {0.763329127405 0.59382686442 0.104342475407} H12 66 0.0 1
8 {} {0.593539026875 0.595887933247 0.743480230201} O14 67 0.0 1
14 {} {0.604840896019 0.659444305932 0.742158230766} Si42 68 0.0 1
8 {} {0.834299413166 0.177306779649 0.0409093265417} O15 69 0.0 1
1 {} {0.4332091294 0.173917436242 0.101201577802} H13 70 0.0 1
8 {} {0.584223698557 0.178708793579 0.714565912786} O16 71 0.0 1
1 {} {0.683563348849 0.175372281334 0.65448554688} H14 72 0.0 1
7 {} {0.466702647553 0.685463065426 0.626335340545} N 73 0.0 1
1 {} {0.436063481657 0.750754665123 0.652659007641} H16 74 0.0 1
9 {} {0.798343122221 0.678893098326 0.719721410477} F4 75 0.0 1
9 {} {0.314198792237 0.676537992431 0.383271699404} F5 76 0.0 1
9 {} {0.546370674018 0.680989142199 0.873042708822} F3 77 0.0 1
9 {} {0.125677656189 0.668445376922 0.572397666701} F1 78 0.0 1
9 {} {0.432699921095 0.788885179795 0.664473721753} F2 79 0.0 1
9 {} {0.584192993306 0.707489573355 0.510666709782} F6 80 0.0 1
@end
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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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end