iterations/neb0_image01_iter27.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847818118683 0.306660442871 0.0634065374336} Si1 1 0.0 1
14 {} {0.848046032398 0.38502304689 0.444745317997} Si2 2 0.0 1
14 {} {0.0976830901114 0.306686696351 0.193221740527} Si3 3 0.0 1
14 {} {0.097969931379 0.382910017298 0.318082469532} Si4 4 0.0 1
14 {} {0.853513483856 0.540662011111 0.434792019787} Si5 5 0.0 1
14 {} {0.103387563004 0.537124353264 0.30882610173} Si6 6 0.0 1
14 {} {0.849202773601 0.457943230888 0.0650067742} Si7 7 0.0 1
14 {} {0.844233529061 0.228852510383 0.441955698793} Si8 8 0.0 1
14 {} {0.0991222912269 0.458142550016 0.193094187759} Si9 9 0.0 1
14 {} {0.0942594690056 0.228206048901 0.314256712327} Si10 10 0.0 1
8 {} {0.364387100662 0.593517921157 0.517812602701} O1 11 0.0 1
14 {} {0.345423330806 0.657257728609 0.521395753492} Si11 12 0.0 1
8 {} {0.111484536728 0.589528600165 0.212924077699} O2 13 0.0 1
1 {} {0.0117010072259 0.593077970819 0.15256707749} H1 14 0.0 1
8 {} {0.333367154338 0.177630938611 0.541591392157} O3 15 0.0 1
1 {} {0.932622616351 0.17451986787 0.601990888632} H2 16 0.0 1
8 {} {0.0831806974327 0.176554380595 0.216030053486} O4 17 0.0 1
1 {} {0.182210453316 0.173089581156 0.155861559178} H3 18 0.0 1
14 {} {0.847712324522 0.307307730045 0.564224125083} Si12 19 0.0 1
14 {} {0.849066260888 0.38302283393 0.938981708312} Si13 20 0.0 1
14 {} {0.0977922721715 0.307374354 0.69312881088} Si14 21 0.0 1
14 {} {0.0989173304691 0.385264741985 0.812024579333} Si15 22 0.0 1
14 {} {0.849139907441 0.536717744214 0.948839578012} Si16 23 0.0 1
14 {} {0.0981628143877 0.540617307114 0.822616615528} Si17 24 0.0 1
14 {} {0.849725026977 0.463873777033 0.562885463621} Si18 25 0.0 1
14 {} {0.844174023878 0.228103196067 0.942726578511} Si19 26 0.0 1
14 {} {0.0986195050032 0.464029420943 0.693318435845} Si20 27 0.0 1
14 {} {0.0941833732078 0.228872181529 0.815007183033} Si21 28 0.0 1
8 {} {0.360888677872 0.588584345565 0.0460829245153} O5 29 0.0 1
1 {} {0.261237056531 0.593132479557 0.10604266622} H4 30 0.0 1
8 {} {0.111598362378 0.5965650209 0.742135014965} O6 31 0.0 1
1 {} {0.0172747804712 0.6213669758 0.739768941007} H5 32 0.0 1
8 {} {0.3331423017 0.176432490131 0.0411027153722} O7 33 0.0 1
1 {} {0.93230023682 0.173151812836 0.10141583896} H6 34 0.0 1
8 {} {0.0833822743538 0.177863878343 0.714982846397} O8 35 0.0 1
1 {} {0.182713291212 0.174532080695 0.654882983368} H7 36 0.0 1
14 {} {0.347607281705 0.306612148116 0.0634181887454} Si22 37 0.0 1
14 {} {0.348391328723 0.384821655311 0.444400984916} Si23 38 0.0 1
14 {} {0.597717818823 0.306551918346 0.193007302672} Si24 39 0.0 1
14 {} {0.598472514767 0.382753103579 0.317753659018} Si25 40 0.0 1
14 {} {0.355618396377 0.539317314769 0.433527738837} Si26 41 0.0 1
14 {} {0.605173511689 0.536894182988 0.307341638497} Si27 42 0.0 1
14 {} {0.348754090425 0.457855848933 0.0655310279049} Si28 43 0.0 1
14 {} {0.344389314853 0.228757667225 0.441912025667} Si29 44 0.0 1
14 {} {0.599544114001 0.457901589862 0.192504087619} Si30 45 0.0 1
14 {} {0.594323716559 0.228082664552 0.314025175317} Si31 46 0.0 1
8 {} {0.842613595454 0.595801302108 0.517276828371} O9 47 0.0 1
1 {} {0.93990782834 0.620833234701 0.51852102303} H8 48 0.0 1
8 {} {0.613623382552 0.58877398476 0.210409934164} O10 49 0.0 1
1 {} {0.512442305862 0.592821873295 0.151271733284} H9 50 0.0 1
8 {} {0.833337095364 0.177785114787 0.54179783467} O11 51 0.0 1
1 {} {0.43256713557 0.174358520153 0.601828196413} H10 52 0.0 1
8 {} {0.583370016494 0.176397621646 0.215897343115} O12 53 0.0 1
1 {} {0.682296811592 0.172987311777 0.155618879956} H11 54 0.0 1
14 {} {0.347842968076 0.307187449203 0.564244191272} Si32 55 0.0 1
14 {} {0.348442559978 0.383015646085 0.939236060987} Si33 56 0.0 1
14 {} {0.597816113139 0.307386379213 0.693287178502} Si34 57 0.0 1
14 {} {0.598750790143 0.385207661367 0.812583926898} Si35 58 0.0 1
14 {} {0.347288462357 0.536504268679 0.94987175465} Si36 59 0.0 1
14 {} {0.596626102798 0.53906729221 0.82435071696} Si37 60 0.0 1
14 {} {0.349134213693 0.46337218145 0.563729654006} Si38 61 0.0 1
14 {} {0.344025708443 0.228058265553 0.942811612482} Si39 62 0.0 1
14 {} {0.599637286004 0.463662021643 0.692813531965} Si40 63 0.0 1
14 {} {0.59409009686 0.228860910205 0.815145272043} Si41 64 0.0 1
8 {} {0.862053032829 0.589134758207 0.0444509129206} O13 65 0.0 1
1 {} {0.76204544996 0.593142738869 0.104655013523} H12 66 0.0 1
8 {} {0.591282524581 0.594145795284 0.742672171556} O14 67 0.0 1
14 {} {0.603908189734 0.658110655965 0.740826619814} Si42 68 0.0 1
8 {} {0.833391643014 0.176500934294 0.0410859789741} O15 69 0.0 1
1 {} {0.432189884887 0.173003920069 0.101276444549} H13 70 0.0 1
8 {} {0.58330552392 0.177887848174 0.715036233875} O16 71 0.0 1
1 {} {0.682657693524 0.174610520437 0.654910956724} H14 72 0.0 1
7 {} {0.470220706101 0.684337595758 0.633231812135} N 73 0.0 1
1 {} {0.458296307806 0.724817412209 0.64009087058} H16 74 0.0 1
9 {} {0.808653336711 0.672240429016 0.721340524276} F4 75 0.0 1
9 {} {0.391825064871 0.679998668669 0.387152231208} F5 76 0.0 1
9 {} {0.561820998848 0.681126874234 0.875091317817} F3 77 0.0 1
9 {} {0.14052214847 0.670713871022 0.537741261838} F1 78 0.0 1
9 {} {0.422405295285 0.793352509855 0.66711779566} F2 79 0.0 1
9 {} {0.578017305799 0.795480376882 0.565725697054} 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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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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@Columns Subset
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