iterations/neb0_image01_iter40.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 {} {0.847854413285 0.306663233127 0.063448842585} Si1 1 0.0 1
14 {} {0.848055397162 0.385042116355 0.444767917099} Si2 2 0.0 1
14 {} {0.0977071930549 0.306691727855 0.193180849154} Si3 3 0.0 1
14 {} {0.0979802689117 0.382944775927 0.318085962215} Si4 4 0.0 1
14 {} {0.853418083141 0.540705991467 0.434922418029} Si5 5 0.0 1
14 {} {0.103324596137 0.537199873879 0.308889057642} Si6 6 0.0 1
14 {} {0.849443275721 0.458087600954 0.0648253284931} Si7 7 0.0 1
14 {} {0.844283614872 0.228858692927 0.441968031914} Si8 8 0.0 1
14 {} {0.099155663585 0.458223295569 0.193130906588} Si9 9 0.0 1
14 {} {0.0943173766764 0.228207245342 0.314221615894} Si10 10 0.0 1
8 {} {0.363707371127 0.593254217746 0.518023166412} O1 11 0.0 1
14 {} {0.345295366054 0.657203190398 0.521104415787} Si11 12 0.0 1
8 {} {0.111397659347 0.589547769649 0.212989291894} O2 13 0.0 1
1 {} {0.0116924687435 0.593037283417 0.152676240811} H1 14 0.0 1
8 {} {0.333467821775 0.177642860655 0.541575261821} O3 15 0.0 1
1 {} {0.932690770479 0.174519633955 0.601938811538} H2 16 0.0 1
8 {} {0.0832668872704 0.176553930389 0.216015426387} O4 17 0.0 1
1 {} {0.182265334003 0.173101825473 0.155844108342} H3 18 0.0 1
14 {} {0.847763019871 0.307315228555 0.564267096926} Si12 19 0.0 1
14 {} {0.849063253637 0.38304167078 0.938978778592} Si13 20 0.0 1
14 {} {0.0978808469395 0.307399664168 0.693068139131} Si14 21 0.0 1
14 {} {0.0989537020495 0.385318381006 0.812104550056} Si15 22 0.0 1
14 {} {0.849642777267 0.536903511133 0.948653623024} Si16 23 0.0 1
14 {} {0.0985766166974 0.540765722286 0.822357056275} Si17 24 0.0 1
14 {} {0.849752391556 0.463900763745 0.563158389698} Si18 25 0.0 1
14 {} {0.844232226602 0.228112293288 0.942723730903} Si19 26 0.0 1
14 {} {0.0986620426676 0.464137015279 0.693269064326} Si20 27 0.0 1
14 {} {0.0942526498781 0.228868239402 0.814988288735} Si21 28 0.0 1
8 {} {0.360947507118 0.588575478067 0.0461002420784} O5 29 0.0 1
1 {} {0.261385576517 0.593144972992 0.106032550782} H4 30 0.0 1
8 {} {0.113487070328 0.59608380669 0.742276785596} O6 31 0.0 1
1 {} {0.0146727885278 0.621591522648 0.740468448274} H5 32 0.0 1
8 {} {0.333219758749 0.176437755458 0.0410863609982} O7 33 0.0 1
1 {} {0.932365761519 0.17316581743 0.101357850596} H6 34 0.0 1
8 {} {0.0834571958073 0.177862151114 0.714960067519} O8 35 0.0 1
1 {} {0.18279696202 0.174536812051 0.654869038968} H7 36 0.0 1
14 {} {0.347663748896 0.306617778042 0.0634812259081} Si22 37 0.0 1
14 {} {0.348319087998 0.384940912384 0.444493657915} Si23 38 0.0 1
14 {} {0.597746074089 0.306561295267 0.192980938801} Si24 39 0.0 1
14 {} {0.598415415209 0.382790374893 0.317777041892} Si25 40 0.0 1
14 {} {0.355586310022 0.538958722648 0.432939036238} Si26 41 0.0 1
14 {} {0.605286150162 0.536909281455 0.307265488636} Si27 42 0.0 1
14 {} {0.348698394602 0.457884391844 0.0655879378525} Si28 43 0.0 1
14 {} {0.344437020333 0.228778132541 0.441924349672} Si29 44 0.0 1
14 {} {0.599693591663 0.457965128092 0.192377762227} Si30 45 0.0 1
14 {} {0.59437380758 0.228106231687 0.314041963658} Si31 46 0.0 1
8 {} {0.842827961453 0.595703211065 0.517452995231} O9 47 0.0 1
1 {} {0.939864712821 0.620862047794 0.518150619701} H8 48 0.0 1
8 {} {0.613531063109 0.588853106659 0.210617945146} O10 49 0.0 1
1 {} {0.512446296111 0.592835544102 0.151519312673} H9 50 0.0 1
8 {} {0.833403473189 0.177780591987 0.541766962409} O11 51 0.0 1
1 {} {0.432681263768 0.174373443504 0.6017860729} H10 52 0.0 1
8 {} {0.58342552341 0.176418914807 0.21592392133} O12 53 0.0 1
1 {} {0.682356820558 0.173019319545 0.155674012404} H11 54 0.0 1
14 {} {0.347970543149 0.307242447216 0.56424219179} Si32 55 0.0 1
14 {} {0.348478159457 0.38302604124 0.939239598679} Si33 56 0.0 1
14 {} {0.597865467536 0.307411446217 0.693282609956} Si34 57 0.0 1
14 {} {0.598733828173 0.385226356071 0.812628667732} Si35 58 0.0 1
14 {} {0.347186478225 0.536552099886 0.950084246744} Si36 59 0.0 1
14 {} {0.596655492901 0.538896574905 0.824657971212} Si37 60 0.0 1
14 {} {0.349055014628 0.463484897047 0.563914500504} Si38 61 0.0 1
14 {} {0.344093132092 0.228061044852 0.942810662357} Si39 62 0.0 1
14 {} {0.599549725027 0.463621085352 0.69263528415} Si40 63 0.0 1
14 {} {0.594159631723 0.228862855534 0.815116102245} Si41 64 0.0 1
8 {} {0.861848350742 0.589188554317 0.0443816999031} O13 65 0.0 1
1 {} {0.761955337664 0.593229300564 0.104713343275} H12 66 0.0 1
8 {} {0.591697166212 0.593881985866 0.742833813085} O14 67 0.0 1
14 {} {0.604513795154 0.657904181939 0.741141659032} Si42 68 0.0 1
8 {} {0.833456938217 0.176511268255 0.0410577976314} O15 69 0.0 1
1 {} {0.432238264813 0.173024869331 0.101265154603} H13 70 0.0 1
8 {} {0.583391717966 0.17788217709 0.715027834488} O16 71 0.0 1
1 {} {0.682743186573 0.174608309678 0.654920719426} H14 72 0.0 1
7 {} {0.468788488191 0.683956553476 0.634056818891} N 73 0.0 1
1 {} {0.45806369159 0.724755264314 0.640065327327} H16 74 0.0 1
9 {} {0.807340696237 0.672226128865 0.721605337844} F4 75 0.0 1
9 {} {0.391024548155 0.680145402908 0.387872590746} F5 76 0.0 1
9 {} {0.562160141744 0.681137163107 0.87469067496} F3 77 0.0 1
9 {} {0.140109116425 0.670672611202 0.536954784644} F1 78 0.0 1
9 {} {0.423215097992 0.793471043014 0.666444354929} F2 79 0.0 1
9 {} {0.578556240709 0.795450149687 0.564518616881} 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