iterations/neb0_image08_iter40.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849324875651 0.307721572532 0.0627592037398} Si1 1 0.0 1
14 {} {0.849933327458 0.385191579362 0.444397602709} Si2 2 0.0 1
14 {} {0.0992275698784 0.307470647162 0.192644138282} Si3 3 0.0 1
14 {} {0.0992532053773 0.383482129016 0.317731525133} Si4 4 0.0 1
14 {} {0.858380608799 0.542129440956 0.438511361968} Si5 5 0.0 1
14 {} {0.105030684877 0.538129040021 0.306805555325} Si6 6 0.0 1
14 {} {0.848903778059 0.458752478255 0.066218510786} Si7 7 0.0 1
14 {} {0.845600379084 0.229775987968 0.442166054812} Si8 8 0.0 1
14 {} {0.0999209265346 0.458707779532 0.193115800404} Si9 9 0.0 1
14 {} {0.0953804581655 0.229039443997 0.313742151583} Si10 10 0.0 1
8 {} {0.361658928463 0.595486887495 0.515893579302} O1 11 0.0 1
14 {} {0.347773051514 0.662850916896 0.517788052753} Si11 12 0.0 1
8 {} {0.112491218611 0.589406078161 0.209138394999} O2 13 0.0 1
1 {} {0.0123245872814 0.593976272903 0.149575523962} H1 14 0.0 1
8 {} {0.334623287391 0.178129989657 0.540560191229} O3 15 0.0 1
1 {} {0.933541918187 0.17517411023 0.601173131398} H2 16 0.0 1
8 {} {0.0842959951997 0.17732342751 0.215950308731} O4 17 0.0 1
1 {} {0.183289087873 0.173775032708 0.155807130007} H3 18 0.0 1
14 {} {0.849747855093 0.308031168127 0.564998308022} Si12 19 0.0 1
14 {} {0.849606603227 0.384319184985 0.938982107536} Si13 20 0.0 1
14 {} {0.0995489647344 0.309177817076 0.694314333204} Si14 21 0.0 1
14 {} {0.100282236546 0.387693327758 0.812983157387} Si15 22 0.0 1
14 {} {0.851373678343 0.53720973181 0.950701715154} Si16 23 0.0 1
14 {} {0.101847880334 0.542713346187 0.822241433881} Si17 24 0.0 1
14 {} {0.850870566508 0.464154852312 0.560855609255} Si18 25 0.0 1
14 {} {0.845608628124 0.229051872601 0.942590421931} Si19 26 0.0 1
14 {} {0.100508564959 0.46640836232 0.691349199647} Si20 27 0.0 1
14 {} {0.0957471078174 0.230158734505 0.814951410605} Si21 28 0.0 1
8 {} {0.364044468462 0.589061138449 0.0466917597351} O5 29 0.0 1
1 {} {0.263557723654 0.59398458281 0.106246018028} H4 30 0.0 1
8 {} {0.118210097876 0.603645213901 0.779852964381} O6 31 0.0 1
1 {} {0.0911470764851 0.624821530854 0.70458007129} H5 32 0.0 1
8 {} {0.33450372281 0.177549582513 0.041067134825} O7 33 0.0 1
1 {} {0.933548682359 0.173929381627 0.10105946324} H6 34 0.0 1
8 {} {0.0846331068044 0.17957828329 0.714018826202} O8 35 0.0 1
1 {} {0.184188532456 0.175793074211 0.65424172296} H7 36 0.0 1
14 {} {0.349264733324 0.307757672168 0.062828133389} Si22 37 0.0 1
14 {} {0.349583176107 0.385559197237 0.443870788782} Si23 38 0.0 1
14 {} {0.599335927411 0.30788059464 0.19256755287} Si24 39 0.0 1
14 {} {0.600218949198 0.383775182847 0.318320888491} Si25 40 0.0 1
14 {} {0.355492351255 0.541918051654 0.434021810776} Si26 41 0.0 1
14 {} {0.607086919469 0.540063602976 0.309792222229} Si27 42 0.0 1
14 {} {0.352580752135 0.458717279624 0.0681593626587} Si28 43 0.0 1
14 {} {0.345366178822 0.229575148171 0.44195470806} Si29 44 0.0 1
14 {} {0.602179226695 0.459981837499 0.196893214291} Si30 45 0.0 1
14 {} {0.595560574507 0.229454564596 0.313878309767} Si31 46 0.0 1
8 {} {0.868159468566 0.591785977483 0.535837046697} O9 47 0.0 1
1 {} {0.947267749515 0.622112574333 0.526579961858} H8 48 0.0 1
8 {} {0.615198877173 0.59117184514 0.211715977446} O10 49 0.0 1
1 {} {0.514349845536 0.594911175141 0.152185847907} H9 50 0.0 1
8 {} {0.834373990859 0.178407026584 0.540917269746} O11 51 0.0 1
1 {} {0.433703587536 0.17469005677 0.60078577454} H10 52 0.0 1
8 {} {0.584717240607 0.177807266495 0.215898035284} O12 53 0.0 1
1 {} {0.683666502176 0.174202080646 0.155736908782} H11 54 0.0 1
14 {} {0.348994417003 0.308038060517 0.564641659013} Si32 55 0.0 1
14 {} {0.350556360416 0.384552539056 0.939663925664} Si33 56 0.0 1
14 {} {0.599240367319 0.308492342059 0.693558477051} Si34 57 0.0 1
14 {} {0.599917116095 0.38651264042 0.812476059113} Si35 58 0.0 1
14 {} {0.351696208954 0.53690510901 0.952578256573} Si36 59 0.0 1
14 {} {0.60000178686 0.540826514563 0.821020436353} Si37 60 0.0 1
14 {} {0.35092175927 0.465118016658 0.560852937418} Si38 61 0.0 1
14 {} {0.345780381106 0.229043912498 0.94271343013} Si39 62 0.0 1
14 {} {0.600851337866 0.464709731798 0.691409244686} Si40 63 0.0 1
14 {} {0.595608731878 0.229778429275 0.814692957541} Si41 64 0.0 1
8 {} {0.861312387106 0.589769163487 0.0440836496451} O13 65 0.0 1
1 {} {0.762462295775 0.594455933469 0.105167650409} H12 66 0.0 1
8 {} {0.597526152506 0.596205128598 0.745328650026} O14 67 0.0 1
14 {} {0.592087619239 0.661254389387 0.746900423346} Si42 68 0.0 1
8 {} {0.834580410318 0.177552427222 0.0409060526681} O15 69 0.0 1
1 {} {0.433505813856 0.174050649461 0.10122422163} H13 70 0.0 1
8 {} {0.584483727166 0.178953046943 0.714434133903} O16 71 0.0 1
1 {} {0.683822738713 0.175444576778 0.654386043224} H14 72 0.0 1
7 {} {0.438773862036 0.688284621331 0.653106270888} N 73 0.0 1
1 {} {0.438195997255 0.751666163112 0.655465781255} H16 74 0.0 1
9 {} {0.787808114676 0.679366866546 0.719197387386} F4 75 0.0 1
9 {} {0.274063986484 0.679884954015 0.383226029924} F5 76 0.0 1
9 {} {0.549876787613 0.679348613027 0.884776268165} F3 77 0.0 1
9 {} {0.14160624664 0.664537315139 0.576745369007} F1 78 0.0 1
9 {} {0.435756506839 0.790547710884 0.659340305184} F2 79 0.0 1
9 {} {0.558576186054 0.675560310128 0.468708052319} F6 80 0.0 1
@end
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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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@data
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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