./iterations/neb0_image07_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849106788382 0.307679327463 0.062749885981} Si1 1 0.0 1
14 {} {0.849707253309 0.385258576362 0.444533408918} Si2 2 0.0 1
14 {} {0.0990244229318 0.307428151192 0.192528347981} Si3 3 0.0 1
14 {} {0.099088264017 0.383477933086 0.317528160071} Si4 4 0.0 1
14 {} {0.85894509843 0.542273353192 0.437697557639} Si5 5 0.0 1
14 {} {0.102862724047 0.537596619017 0.306028360522} Si6 6 0.0 1
14 {} {0.847318246695 0.459001913356 0.0663484006742} Si7 7 0.0 1
14 {} {0.845460080354 0.229764229124 0.442137138405} Si8 8 0.0 1
14 {} {0.0992979740937 0.458572793246 0.19214620613} Si9 9 0.0 1
14 {} {0.0952500910954 0.229012667267 0.313832022419} Si10 10 0.0 1
8 {} {0.350708205649 0.594515047232 0.519719153859} O1 11 0.0 1
14 {} {0.337645633359 0.660582545226 0.520516731017} Si11 12 0.0 1
8 {} {0.112484713003 0.589586912504 0.209913243593} O2 13 0.0 1
1 {} {0.012930550974 0.593902807685 0.14991455208} H1 14 0.0 1
8 {} {0.334446625752 0.178004533058 0.540590271366} O3 15 0.0 1
1 {} {0.93342143601 0.175167600556 0.601220956187} H2 16 0.0 1
8 {} {0.0841510245871 0.177282232301 0.21597818521} O4 17 0.0 1
1 {} {0.183170716428 0.173778390318 0.155837750757} H3 18 0.0 1
14 {} {0.849635653994 0.308030448767 0.56493033787} Si12 19 0.0 1
14 {} {0.849336946302 0.384408276114 0.939184540482} Si13 20 0.0 1
14 {} {0.0993035633286 0.309082192779 0.694330982733} Si14 21 0.0 1
14 {} {0.100180848208 0.38748268641 0.812770294063} Si15 22 0.0 1
14 {} {0.8506328084 0.537224266224 0.949633505425} Si16 23 0.0 1
14 {} {0.101316854041 0.541997537953 0.823625264213} Si17 24 0.0 1
14 {} {0.850943240579 0.464245547248 0.560837583875} Si18 25 0.0 1
14 {} {0.84549687749 0.229006210872 0.94256690072} Si19 26 0.0 1
14 {} {0.10032250147 0.465457534513 0.690563606716} Si20 27 0.0 1
14 {} {0.0956098951701 0.230118253243 0.814937889915} Si21 28 0.0 1
8 {} {0.363254405974 0.589235291637 0.0464457817814} O5 29 0.0 1
1 {} {0.263054806372 0.593811845489 0.10628207877} H4 30 0.0 1
8 {} {0.117871759989 0.60229392112 0.775705179612} O6 31 0.0 1
1 {} {0.0791120071648 0.625892294876 0.710125396706} H5 32 0.0 1
8 {} {0.334362391194 0.177472294003 0.0410594428561} O7 33 0.0 1
1 {} {0.933424126181 0.173938589003 0.101110821597} H6 34 0.0 1
8 {} {0.0845455769946 0.179459816443 0.714119271958} O8 35 0.0 1
1 {} {0.184058590254 0.175761181679 0.654291568117} H7 36 0.0 1
14 {} {0.349126925339 0.307684812324 0.0628710536057} Si22 37 0.0 1
14 {} {0.349747654144 0.384765784318 0.443564421443} Si23 38 0.0 1
14 {} {0.599185123204 0.307876819188 0.192479213623} Si24 39 0.0 1
14 {} {0.60027976669 0.383943757987 0.317855006311} Si25 40 0.0 1
14 {} {0.351932773701 0.540375351501 0.43378087309} Si26 41 0.0 1
14 {} {0.60697745413 0.540447463731 0.311075405926} Si27 42 0.0 1
14 {} {0.353058204888 0.458872359718 0.0681875699424} Si28 43 0.0 1
14 {} {0.345234504984 0.229458383321 0.441965831935} Si29 44 0.0 1
14 {} {0.601553836347 0.460503910414 0.198038580102} Si30 45 0.0 1
14 {} {0.595412210822 0.229381092855 0.313992991887} Si31 46 0.0 1
8 {} {0.863600107296 0.592577942787 0.534521828159} O9 47 0.0 1
1 {} {0.949037048279 0.621176474357 0.528912330238} H8 48 0.0 1
8 {} {0.614944377538 0.591053801668 0.210920805616} O10 49 0.0 1
1 {} {0.514634737086 0.594713398722 0.150834403148} H9 50 0.0 1
8 {} {0.834223728277 0.178405971743 0.540998528062} O11 51 0.0 1
1 {} {0.433482357069 0.174673748021 0.600875569231} H10 52 0.0 1
8 {} {0.584567846661 0.177724984165 0.215911136745} O12 53 0.0 1
1 {} {0.683541055557 0.174156985372 0.155739995251} H11 54 0.0 1
14 {} {0.348756825641 0.307726149111 0.564814094253} Si32 55 0.0 1
14 {} {0.35067203895 0.384495115077 0.939741042885} Si33 56 0.0 1
14 {} {0.599141340085 0.308422910158 0.693377786606} Si34 57 0.0 1
14 {} {0.599923261678 0.38651538897 0.812090003192} Si35 58 0.0 1
14 {} {0.352066319731 0.536995431458 0.951640964008} Si36 59 0.0 1
14 {} {0.60000846794 0.540226918463 0.822906335484} Si37 60 0.0 1
14 {} {0.351057798719 0.463341248031 0.561871157492} Si38 61 0.0 1
14 {} {0.345594606468 0.229010002704 0.942695634505} Si39 62 0.0 1
14 {} {0.601139470721 0.464778763469 0.691201746822} Si40 63 0.0 1
14 {} {0.595473046949 0.229751852282 0.814786209716} Si41 64 0.0 1
8 {} {0.862146903373 0.589873701079 0.0436534983918} O13 65 0.0 1
1 {} {0.763417787685 0.593943328698 0.104788021213} H12 66 0.0 1
8 {} {0.594268776681 0.595565076338 0.742895448719} O14 67 0.0 1
14 {} {0.60156419717 0.660170959277 0.744980970775} Si42 68 0.0 1
8 {} {0.834439443554 0.177472933502 0.040930621915} O15 69 0.0 1
1 {} {0.433409706127 0.174024855168 0.101198451246} H13 70 0.0 1
8 {} {0.584334811842 0.178909853671 0.714480846566} O16 71 0.0 1
1 {} {0.683684768733 0.175473297766 0.654423035155} H14 72 0.0 1
7 {} {0.451221447255 0.686127171304 0.644195425902} N 73 0.0 1
1 {} {0.441038041071 0.749935402579 0.649531466212} H16 74 0.0 1
9 {} {0.797498250713 0.679242127096 0.720029963129} F4 75 0.0 1
9 {} {0.292312498366 0.678288176043 0.381854939946} F5 76 0.0 1
9 {} {0.544710826964 0.680780881207 0.87859442753} F3 77 0.0 1
9 {} {0.132094532089 0.666218961394 0.576756747301} F1 78 0.0 1
9 {} {0.434935275546 0.788060979925 0.661538250406} F2 79 0.0 1
9 {} {0.573109867655 0.693485957311 0.485007908693} 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
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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