iterations/neb0_image05_iter42.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 {} {0.848677502782 0.307415726478 0.0639598723374} Si1 1 0.0 1
14 {} {0.849618206241 0.385134537315 0.443768515355} Si2 2 0.0 1
14 {} {0.0986428213458 0.3073306481 0.192112353677} Si3 3 0.0 1
14 {} {0.0988106432607 0.38349455171 0.318417575095} Si4 4 0.0 1
14 {} {0.854746716429 0.540218443368 0.436689785125} Si5 5 0.0 1
14 {} {0.102730593759 0.537459231603 0.307851178212} Si6 6 0.0 1
14 {} {0.850515627598 0.459129976392 0.0644897535277} Si7 7 0.0 1
14 {} {0.845139561301 0.229527874931 0.441946457537} Si8 8 0.0 1
14 {} {0.0996327352865 0.458639055887 0.191559127523} Si9 9 0.0 1
14 {} {0.0949932058243 0.228764801585 0.31412993224} Si10 10 0.0 1
8 {} {0.352594196617 0.591638168747 0.522125944227} O1 11 0.0 1
14 {} {0.328328935956 0.654306539245 0.514637912896} Si11 12 0.0 1
8 {} {0.110865558606 0.59040297406 0.213132569998} O2 13 0.0 1
1 {} {0.0122936498209 0.592843697866 0.151383823598} H1 14 0.0 1
8 {} {0.334393827236 0.177909978911 0.540734050734} O3 15 0.0 1
1 {} {0.933262040293 0.175140686497 0.601554791859} H2 16 0.0 1
8 {} {0.084079939482 0.176865849683 0.216254132585} O4 17 0.0 1
1 {} {0.182859145324 0.173718760946 0.155764044783} H3 18 0.0 1
14 {} {0.849074363002 0.307908264363 0.5655546144} Si12 19 0.0 1
14 {} {0.84922516194 0.383799194262 0.938054636726} Si13 20 0.0 1
14 {} {0.099131111944 0.30861348637 0.692910263657} Si14 21 0.0 1
14 {} {0.0997091872551 0.387046239598 0.813538573381} Si15 22 0.0 1
14 {} {0.849256853878 0.538556307193 0.946267692286} Si16 23 0.0 1
14 {} {0.106126692841 0.54216713097 0.824553014902} Si17 24 0.0 1
14 {} {0.850583170291 0.463701531635 0.564784356665} Si18 25 0.0 1
14 {} {0.845002866063 0.228744017148 0.942501621998} Si19 26 0.0 1
14 {} {0.098802067262 0.466153027467 0.692542498418} Si20 27 0.0 1
14 {} {0.0952137432683 0.229589499451 0.815257690887} Si21 28 0.0 1
8 {} {0.363233184842 0.58914371759 0.0459356984981} O5 29 0.0 1
1 {} {0.263765799453 0.593408088444 0.105496208902} H4 30 0.0 1
8 {} {0.141288045493 0.60167411506 0.756150522063} O6 31 0.0 1
1 {} {0.0325427188579 0.617869827437 0.734362461076} H5 32 0.0 1
8 {} {0.334212692932 0.176957083333 0.0408205017873} O7 33 0.0 1
1 {} {0.933036103381 0.173822130125 0.101201984168} H6 34 0.0 1
8 {} {0.0844547349364 0.178620144572 0.714738572999} O8 35 0.0 1
1 {} {0.183645068815 0.175451132565 0.654400012732} H7 36 0.0 1
14 {} {0.348793595241 0.307473889587 0.0639848979051} Si22 37 0.0 1
14 {} {0.348433138441 0.385665858269 0.443515096778} Si23 38 0.0 1
14 {} {0.59867754249 0.307383138185 0.192122403753} Si24 39 0.0 1
14 {} {0.599421075405 0.38357574955 0.318909537631} Si25 40 0.0 1
14 {} {0.354480125763 0.535878295402 0.428691833112} Si26 41 0.0 1
14 {} {0.607369436955 0.537939670936 0.30807903765} Si27 42 0.0 1
14 {} {0.35044908266 0.45826856487 0.0678157398891} Si28 43 0.0 1
14 {} {0.345053773272 0.229433676402 0.44174499725} Si29 44 0.0 1
14 {} {0.601249319404 0.458972780919 0.192201372826} Si30 45 0.0 1
14 {} {0.595095818843 0.228972876882 0.314313394211} Si31 46 0.0 1
8 {} {0.851165648126 0.593825914789 0.528760632097} O9 47 0.0 1
1 {} {0.937984025748 0.62026264893 0.515987556971} H8 48 0.0 1
8 {} {0.612825880843 0.591133862417 0.213785598806} O10 49 0.0 1
1 {} {0.513173220206 0.593016796623 0.152820494665} H9 50 0.0 1
8 {} {0.834212479918 0.178074803053 0.541064489826} O11 51 0.0 1
1 {} {0.433404723371 0.174849047261 0.601200018692} H10 52 0.0 1
8 {} {0.584369673827 0.177152364238 0.216242624823} O12 53 0.0 1
1 {} {0.683103394976 0.173979764198 0.155740110321} H11 54 0.0 1
14 {} {0.348757288319 0.30806431758 0.565018164972} Si32 55 0.0 1
14 {} {0.349608149228 0.383973836485 0.938698982845} Si33 56 0.0 1
14 {} {0.598743905244 0.308295153682 0.692531358989} Si34 57 0.0 1
14 {} {0.599086909459 0.386171255524 0.813589003494} Si35 58 0.0 1
14 {} {0.349200136689 0.53636983887 0.951909244117} Si36 59 0.0 1
14 {} {0.594950090643 0.539247798901 0.824883063215} Si37 60 0.0 1
14 {} {0.348517111526 0.463798705771 0.565630576035} Si38 61 0.0 1
14 {} {0.345219090105 0.228718674712 0.942596497192} Si39 62 0.0 1
14 {} {0.599655989683 0.464490191653 0.690215168552} Si40 63 0.0 1
14 {} {0.595035210629 0.229476762174 0.814999419769} Si41 64 0.0 1
8 {} {0.86033300799 0.590545073075 0.0442236329934} O13 65 0.0 1
1 {} {0.761607119115 0.593800092879 0.105341205865} H12 66 0.0 1
8 {} {0.588111204402 0.59599608961 0.73952724194} O14 67 0.0 1
14 {} {0.609038455113 0.658681360859 0.732891458077} Si42 68 0.0 1
8 {} {0.834278963729 0.176986513155 0.0407025742484} O15 69 0.0 1
1 {} {0.432960621805 0.173853539792 0.101323207843} H13 70 0.0 1
8 {} {0.584302522952 0.178362729916 0.714940319721} O16 71 0.0 1
1 {} {0.683433609632 0.175298235781 0.654538664671} H14 72 0.0 1
7 {} {0.483912193426 0.684932339524 0.613396043407} N 73 0.0 1
1 {} {0.417589203406 0.757251714315 0.666700042231} H16 74 0.0 1
9 {} {0.808044232241 0.679292425991 0.716002731239} F4 75 0.0 1
9 {} {0.342463066444 0.680706914207 0.380853403618} F5 76 0.0 1
9 {} {0.541178010565 0.684956076872 0.857611818891} F3 77 0.0 1
9 {} {0.134588462119 0.67239876138 0.561621612822} F1 78 0.0 1
9 {} {0.410190782338 0.793024933422 0.686190016652} F2 79 0.0 1
9 {} {0.615486801085 0.710714829129 0.541753296289} 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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end