./iterations/neb0_image01_iter72.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 {} {0.84800474723 0.30674804185 0.0634456409691} Si1 1 0.0 1
14 {} {0.84795839139 0.38508502634 0.444764075556} Si2 2 0.0 1
14 {} {0.0977799934423 0.306755968628 0.193310294664} Si3 3 0.0 1
14 {} {0.097814763818 0.383000144472 0.31815926517} Si4 4 0.0 1
14 {} {0.853432204419 0.540644378579 0.435043148957} Si5 5 0.0 1
14 {} {0.102970896529 0.537068762803 0.308700861413} Si6 6 0.0 1
14 {} {0.849957256069 0.458140765458 0.0647705703652} Si7 7 0.0 1
14 {} {0.844444870501 0.228893487207 0.441999636476} Si8 8 0.0 1
14 {} {0.0990986650666 0.458158264685 0.193092237038} Si9 9 0.0 1
14 {} {0.0944581239149 0.228237672918 0.314251269564} Si10 10 0.0 1
8 {} {0.362085877094 0.593072367652 0.517916776311} O1 11 0.0 1
14 {} {0.344459783114 0.65697230427 0.521140280765} Si11 12 0.0 1
8 {} {0.111150505985 0.589551853394 0.21311150173} O2 13 0.0 1
1 {} {0.0114886053193 0.593165057342 0.152766703445} H1 14 0.0 1
8 {} {0.333698693224 0.177695471135 0.541566843426} O3 15 0.0 1
1 {} {0.932903624982 0.174499064451 0.601857549839} H2 16 0.0 1
8 {} {0.0834763221041 0.176590633082 0.2160051575} O4 17 0.0 1
1 {} {0.182458159094 0.173117958566 0.155816427148} H3 18 0.0 1
14 {} {0.84799694068 0.307370384514 0.564281845848} Si12 19 0.0 1
14 {} {0.849232647165 0.383145940483 0.939006654469} Si13 20 0.0 1
14 {} {0.0981113886097 0.307491340985 0.693130980026} Si14 21 0.0 1
14 {} {0.0989955419222 0.385355457643 0.81216146369} Si15 22 0.0 1
14 {} {0.850206557546 0.536913645263 0.94898657362} Si16 23 0.0 1
14 {} {0.0989013520242 0.540652191752 0.822812016185} Si17 24 0.0 1
14 {} {0.849651968278 0.463860866786 0.563204637391} Si18 25 0.0 1
14 {} {0.844412525664 0.228165285064 0.942668642349} Si19 26 0.0 1
14 {} {0.0986499245112 0.46409806976 0.693331886922} Si20 27 0.0 1
14 {} {0.094427322607 0.228918351729 0.814928397131} Si21 28 0.0 1
8 {} {0.361046723002 0.588618248231 0.0463178488461} O5 29 0.0 1
1 {} {0.261362237875 0.593236788965 0.106200611127} H4 30 0.0 1
8 {} {0.110860171557 0.596437215011 0.742790137208} O6 31 0.0 1
1 {} {0.0138741711518 0.621356523275 0.74099910886} H5 32 0.0 1
8 {} {0.333443764966 0.176453845251 0.0410376723559} O7 33 0.0 1
1 {} {0.932549355799 0.173171532785 0.101285418614} H6 34 0.0 1
8 {} {0.083670785973 0.177892432359 0.714937974967} O8 35 0.0 1
1 {} {0.183017486157 0.174541326995 0.654856863182} H7 36 0.0 1
14 {} {0.347759797887 0.30664233888 0.0635537680324} Si22 37 0.0 1
14 {} {0.348333730458 0.384880464757 0.444279265932} Si23 38 0.0 1
14 {} {0.597899164267 0.306675818464 0.193125871059} Si24 39 0.0 1
14 {} {0.598497759223 0.382967430862 0.317689361083} Si25 40 0.0 1
14 {} {0.3552242965 0.538805630239 0.432850091498} Si26 41 0.0 1
14 {} {0.605402820707 0.536895990779 0.307289984083} Si27 42 0.0 1
14 {} {0.348776779335 0.457826962485 0.0658250634906} Si28 43 0.0 1
14 {} {0.344572337522 0.228834706045 0.441935137753} Si29 44 0.0 1
14 {} {0.600198400371 0.458011130357 0.192043311461} Si30 45 0.0 1
14 {} {0.594514746385 0.228169447755 0.314094148205} Si31 46 0.0 1
8 {} {0.842929308956 0.595641634191 0.517661194834} O9 47 0.0 1
1 {} {0.939574856382 0.621046960872 0.517464026148} H8 48 0.0 1
8 {} {0.613688133618 0.588954636903 0.210901899187} O10 49 0.0 1
1 {} {0.512460156808 0.592980354312 0.151909388358} H9 50 0.0 1
8 {} {0.8335932836 0.177780170053 0.541714225493} O11 51 0.0 1
1 {} {0.43295117864 0.174403976393 0.601740142957} H10 52 0.0 1
8 {} {0.583589750696 0.176480620922 0.215966261141} O12 53 0.0 1
1 {} {0.682521634166 0.173055284486 0.155727230844} H11 54 0.0 1
14 {} {0.348079875671 0.307276032723 0.564193815439} Si32 55 0.0 1
14 {} {0.348474420269 0.383039874337 0.939305495096} Si33 56 0.0 1
14 {} {0.598005409437 0.307395065011 0.693223964791} Si34 57 0.0 1
14 {} {0.598818929729 0.385120668845 0.812792816437} Si35 58 0.0 1
14 {} {0.347832214427 0.536492886183 0.950339275081} Si36 59 0.0 1
14 {} {0.59735756209 0.538626114974 0.824991119413} Si37 60 0.0 1
14 {} {0.349023329247 0.463287438782 0.563890580004} Si38 61 0.0 1
14 {} {0.344258936463 0.228092676487 0.942784673916} Si39 62 0.0 1
14 {} {0.599540914679 0.463441937895 0.692789890598} Si40 63 0.0 1
14 {} {0.594308484704 0.228873151388 0.815053976838} Si41 64 0.0 1
8 {} {0.861826212239 0.589411472367 0.0442798878968} O13 65 0.0 1
1 {} {0.761787457115 0.593362515782 0.104542396933} H12 66 0.0 1
8 {} {0.591678685884 0.593678798086 0.74312812165} O14 67 0.0 1
14 {} {0.6031750377 0.657683916511 0.741536732149} Si42 68 0.0 1
8 {} {0.833633269848 0.176547235979 0.0409961023439} O15 69 0.0 1
1 {} {0.432427552774 0.173048448933 0.101249790673} H13 70 0.0 1
8 {} {0.583615514869 0.177870542469 0.715020371549} O16 71 0.0 1
1 {} {0.682973753187 0.174585696215 0.654914923205} H14 72 0.0 1
7 {} {0.467174893041 0.683731045259 0.63467193486} N 73 0.0 1
1 {} {0.456797611921 0.724578703447 0.640665298341} H16 74 0.0 1
9 {} {0.806282400958 0.672036141035 0.720818955838} F4 75 0.0 1
9 {} {0.391783744829 0.680252442529 0.3885189518} F5 76 0.0 1
9 {} {0.562056686761 0.680754087458 0.875527876741} F3 77 0.0 1
9 {} {0.138909686743 0.670163733221 0.535788303035} F1 78 0.0 1
9 {} {0.425761021156 0.793573730139 0.664467822981} F2 79 0.0 1
9 {} {0.579918616156 0.796379736972 0.562330874719} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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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@Columns Subset
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