iterations/neb0_image01_iter61.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 {} {0.847970739232 0.306745157595 0.0634158521724} Si1 1 0.0 1
14 {} {0.848008070307 0.385103785537 0.44481415554} Si2 2 0.0 1
14 {} {0.0977986286834 0.306762778594 0.19334087126} Si3 3 0.0 1
14 {} {0.0978485663904 0.383045248704 0.318115165833} Si4 4 0.0 1
14 {} {0.853505705111 0.540659171375 0.43514617239} Si5 5 0.0 1
14 {} {0.102844624728 0.537067605933 0.308584625794} Si6 6 0.0 1
14 {} {0.85002932603 0.458209496661 0.0646932929976} Si7 7 0.0 1
14 {} {0.844397261234 0.228886557455 0.442001648528} Si8 8 0.0 1
14 {} {0.0989401772071 0.458186455185 0.193102298995} Si9 9 0.0 1
14 {} {0.0944216816939 0.22822333116 0.314252120788} Si10 10 0.0 1
8 {} {0.36186152852 0.59297887023 0.517933294363} O1 11 0.0 1
14 {} {0.344704074065 0.656986534302 0.521371157909} Si11 12 0.0 1
8 {} {0.111223630759 0.589570651882 0.213123692137} O2 13 0.0 1
1 {} {0.0115223669698 0.593120105709 0.152765164715} H1 14 0.0 1
8 {} {0.333683272547 0.177698922158 0.541545826044} O3 15 0.0 1
1 {} {0.932875026549 0.174501435155 0.60186486083} H2 16 0.0 1
8 {} {0.0834531627729 0.176581067815 0.216013455329} O4 17 0.0 1
1 {} {0.182433121539 0.173110458062 0.155803455598} H3 18 0.0 1
14 {} {0.847924501048 0.30736908034 0.564247786435} Si12 19 0.0 1
14 {} {0.849187346358 0.383194611038 0.939085639812} Si13 20 0.0 1
14 {} {0.09812446138 0.307504989556 0.693172426181} Si14 21 0.0 1
14 {} {0.0989615862042 0.385379986184 0.812060076283} Si15 22 0.0 1
14 {} {0.850229885921 0.536925223728 0.949050499117} Si16 23 0.0 1
14 {} {0.0989208646095 0.540708074452 0.82268323008} Si17 24 0.0 1
14 {} {0.849659460943 0.463857395601 0.563120614144} Si18 25 0.0 1
14 {} {0.844349518812 0.228135160826 0.942664085509} Si19 26 0.0 1
14 {} {0.0986420011303 0.464060087082 0.693287366801} Si20 27 0.0 1
14 {} {0.0943920701593 0.228910614679 0.814911360569} Si21 28 0.0 1
8 {} {0.360971166085 0.58861814564 0.0462577825412} O5 29 0.0 1
1 {} {0.261377575066 0.593249629081 0.106230874813} H4 30 0.0 1
8 {} {0.11139971795 0.596246805494 0.742826206546} O6 31 0.0 1
1 {} {0.0137155748933 0.621476818545 0.740973804105} H5 32 0.0 1
8 {} {0.333410552087 0.176451660724 0.0410427395078} O7 33 0.0 1
1 {} {0.932534126676 0.173168419786 0.101299281819} H6 34 0.0 1
8 {} {0.0836546175898 0.177884152038 0.71495385199} O8 35 0.0 1
1 {} {0.18298605395 0.174536536301 0.654850666353} H7 36 0.0 1
14 {} {0.347749247305 0.306645182448 0.0635060094541} Si22 37 0.0 1
14 {} {0.348301485761 0.384910424477 0.444392548178} Si23 38 0.0 1
14 {} {0.597855554519 0.306662030729 0.193163277328} Si24 39 0.0 1
14 {} {0.598423715807 0.382989735487 0.317687592148} Si25 40 0.0 1
14 {} {0.355180159108 0.538852614475 0.432834866165} Si26 41 0.0 1
14 {} {0.605638559232 0.536863142254 0.307146965218} Si27 42 0.0 1
14 {} {0.348675157604 0.457819916463 0.0658809892773} Si28 43 0.0 1
14 {} {0.344555617869 0.228841089937 0.441949570372} Si29 44 0.0 1
14 {} {0.600280567051 0.457996654511 0.191947925208} Si30 45 0.0 1
14 {} {0.594482436202 0.228153118611 0.314093245041} Si31 46 0.0 1
8 {} {0.843106463063 0.595680455398 0.517704470086} O9 47 0.0 1
1 {} {0.939500361999 0.620986870623 0.517515330175} H8 48 0.0 1
8 {} {0.613655067834 0.588976577708 0.210911342178} O10 49 0.0 1
1 {} {0.512404134948 0.592955040352 0.151859745581} H9 50 0.0 1
8 {} {0.83356943143 0.177777671731 0.541703754965} O11 51 0.0 1
1 {} {0.432915660138 0.174398970658 0.601739571026} H10 52 0.0 1
8 {} {0.583559819302 0.176463072015 0.215962889137} O12 53 0.0 1
1 {} {0.682511511837 0.173050636561 0.155716821891} H11 54 0.0 1
14 {} {0.348070636624 0.307308273027 0.564140081589} Si32 55 0.0 1
14 {} {0.348482690647 0.383057624374 0.939342961019} Si33 56 0.0 1
14 {} {0.597987640778 0.307407722287 0.693284235645} Si34 57 0.0 1
14 {} {0.598819562983 0.385134051584 0.812707481897} Si35 58 0.0 1
14 {} {0.34784666822 0.536488378273 0.950415714258} Si36 59 0.0 1
14 {} {0.59746055187 0.538626348973 0.824956771519} Si37 60 0.0 1
14 {} {0.349013011218 0.463233254911 0.563877658038} Si38 61 0.0 1
14 {} {0.344236670887 0.228083212292 0.942779413836} Si39 62 0.0 1
14 {} {0.599512436473 0.463416334928 0.692805082019} Si40 63 0.0 1
14 {} {0.594302994624 0.228883094982 0.815029732515} Si41 64 0.0 1
8 {} {0.861816222681 0.589410075079 0.0442638656282} O13 65 0.0 1
1 {} {0.761798470431 0.593327732803 0.104547101543} H12 66 0.0 1
8 {} {0.591958246964 0.593613679752 0.743147292469} O14 67 0.0 1
14 {} {0.60296721983 0.657735738127 0.741397215087} Si42 68 0.0 1
8 {} {0.833604136272 0.176532306773 0.041004238376} O15 69 0.0 1
1 {} {0.432407495887 0.173044779572 0.101263665466} H13 70 0.0 1
8 {} {0.583597889195 0.177878482683 0.715033037488} O16 71 0.0 1
1 {} {0.682945594777 0.174588633256 0.654913556827} H14 72 0.0 1
7 {} {0.467466210331 0.683636949028 0.634673233455} N 73 0.0 1
1 {} {0.457012789441 0.724652383803 0.640590560984} H16 74 0.0 1
9 {} {0.806535152736 0.672040124239 0.720876023113} F4 75 0.0 1
9 {} {0.391421371992 0.680348236984 0.388289964296} F5 76 0.0 1
9 {} {0.562111042164 0.680870373013 0.875595546611} F3 77 0.0 1
9 {} {0.139177945853 0.67017545775 0.535738322445} F1 78 0.0 1
9 {} {0.425298019066 0.793613161816 0.66481663421} F2 79 0.0 1
9 {} {0.579865031902 0.796189685484 0.562439591722} 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
@data
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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