./iterations/neb0_image01_iter12.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 {} {0.847804040051 0.306653329488 0.0634414338362} Si1 1 0.0 1
14 {} {0.848075642119 0.385023894958 0.444689061305} Si2 2 0.0 1
14 {} {0.0976235597306 0.306685931409 0.193216057229} Si3 3 0.0 1
14 {} {0.0980176261492 0.382906284876 0.318099706067} Si4 4 0.0 1
14 {} {0.853693701413 0.540579257321 0.434592782403} Si5 5 0.0 1
14 {} {0.103315786611 0.537082446376 0.308553655966} Si6 6 0.0 1
14 {} {0.849163859193 0.457888228872 0.0651780515134} Si7 7 0.0 1
14 {} {0.844125078464 0.22883390126 0.441974378764} Si8 8 0.0 1
14 {} {0.0990332223779 0.458104229038 0.193078343927} Si9 9 0.0 1
14 {} {0.0941976504968 0.228203657963 0.314276277068} Si10 10 0.0 1
8 {} {0.362313415101 0.593129645998 0.518687078835} O1 11 0.0 1
14 {} {0.348730335728 0.657485678865 0.521325151357} Si11 12 0.0 1
8 {} {0.11160439127 0.58950646864 0.212890458504} O2 13 0.0 1
1 {} {0.0117487454096 0.593085425886 0.152585747817} H1 14 0.0 1
8 {} {0.333258966064 0.177607612439 0.541611419084} O3 15 0.0 1
1 {} {0.932571932741 0.174524209739 0.602050169169} H2 16 0.0 1
8 {} {0.0831299215808 0.176548193288 0.216060762146} O4 17 0.0 1
1 {} {0.182143816478 0.173076102559 0.155876133229} H3 18 0.0 1
14 {} {0.847613781854 0.307311621839 0.564207786632} Si12 19 0.0 1
14 {} {0.849072319211 0.383018593176 0.938948848012} Si13 20 0.0 1
14 {} {0.0976971920856 0.307375063962 0.693107638243} Si14 21 0.0 1
14 {} {0.0988939488214 0.385286215619 0.812002150056} Si15 22 0.0 1
14 {} {0.849679400552 0.536569824558 0.9491229004} Si16 23 0.0 1
14 {} {0.0977489914054 0.539914445304 0.82342259941} Si17 24 0.0 1
14 {} {0.849708475517 0.463854748597 0.562921796238} Si18 25 0.0 1
14 {} {0.844108800507 0.228090310946 0.942793466741} Si19 26 0.0 1
14 {} {0.0987190647775 0.463935563049 0.692957176026} Si20 27 0.0 1
14 {} {0.0940973638554 0.228858642054 0.815044761098} Si21 28 0.0 1
8 {} {0.360609263724 0.588599314919 0.0459814566069} O5 29 0.0 1
1 {} {0.26109538843 0.593138559651 0.106172498408} H4 30 0.0 1
8 {} {0.110832402993 0.596188133736 0.742609932404} O6 31 0.0 1
1 {} {0.0174633160855 0.622231618043 0.738296427495} H5 32 0.0 1
8 {} {0.333086870434 0.176419483249 0.0411065522823} O7 33 0.0 1
1 {} {0.932221720682 0.173143367956 0.101482201791} H6 34 0.0 1
8 {} {0.0833128963316 0.177852077741 0.715005382086} O8 35 0.0 1
1 {} {0.182649871752 0.174526717177 0.654886950153} H7 36 0.0 1
14 {} {0.347549666083 0.306610121428 0.0634646096852} Si22 37 0.0 1
14 {} {0.348422203636 0.384767444622 0.444351011313} Si23 38 0.0 1
14 {} {0.597672186989 0.306541274758 0.192975454837} Si24 39 0.0 1
14 {} {0.598468913252 0.38275952678 0.317717467521} Si25 40 0.0 1
14 {} {0.3553276756 0.538779402762 0.432978444942} Si26 41 0.0 1
14 {} {0.605354860621 0.536875572761 0.307219688892} Si27 42 0.0 1
14 {} {0.348632445529 0.457801661921 0.0655745118289} Si28 43 0.0 1
14 {} {0.344322759267 0.22873813095 0.441936193676} Si29 44 0.0 1
14 {} {0.599449114378 0.457900769145 0.192518369169} Si30 45 0.0 1
14 {} {0.594251469387 0.228041798436 0.313990683375} Si31 46 0.0 1
8 {} {0.842323072832 0.595811397745 0.516966873701} O9 47 0.0 1
1 {} {0.939713445816 0.620868515201 0.518962512633} H8 48 0.0 1
8 {} {0.61388168 0.588668362739 0.210038002126} O10 49 0.0 1
1 {} {0.512413892849 0.592797266208 0.15111067473} H9 50 0.0 1
8 {} {0.833274295185 0.17777271091 0.541839102085} O11 51 0.0 1
1 {} {0.432447238594 0.17435295359 0.601878475073} H10 52 0.0 1
8 {} {0.583330563388 0.176350766278 0.215871032655} O12 53 0.0 1
1 {} {0.682232720972 0.172958210204 0.15554582791} H11 54 0.0 1
14 {} {0.347779536544 0.307179111004 0.564265919464} Si32 55 0.0 1
14 {} {0.3484190729 0.382985570264 0.939125831067} Si33 56 0.0 1
14 {} {0.59773923354 0.307373725946 0.693246118858} Si34 57 0.0 1
14 {} {0.598770824797 0.385168298546 0.812614950667} Si35 58 0.0 1
14 {} {0.347414388203 0.536469629686 0.949960944857} Si36 59 0.0 1
14 {} {0.597070729168 0.538915085562 0.824502586656} Si37 60 0.0 1
14 {} {0.349200172871 0.463193879584 0.563710169011} Si38 61 0.0 1
14 {} {0.343956015375 0.228053843619 0.942855193167} Si39 62 0.0 1
14 {} {0.5995915874 0.463549319817 0.692573731181} Si40 63 0.0 1
14 {} {0.594047087898 0.228857017736 0.815161341602} Si41 64 0.0 1
8 {} {0.862094266036 0.589083292254 0.0443166369347} O13 65 0.0 1
1 {} {0.76204478256 0.593045806077 0.104713397848} H12 66 0.0 1
8 {} {0.591298769301 0.594163341321 0.7426026038} O14 67 0.0 1
14 {} {0.603624500123 0.658361990991 0.74053241925} Si42 68 0.0 1
8 {} {0.83335277111 0.176468512143 0.0410999994405} O15 69 0.0 1
1 {} {0.432140148427 0.172988604229 0.101281431491} H13 70 0.0 1
8 {} {0.583228023815 0.177885896724 0.715047289152} O16 71 0.0 1
1 {} {0.682570853082 0.17461719126 0.654895728246} H14 72 0.0 1
7 {} {0.471169693477 0.685438452836 0.633368010781} N 73 0.0 1
1 {} {0.458454985411 0.725891115705 0.640364592175} H16 74 0.0 1
9 {} {0.807957200774 0.672124705707 0.721124708624} F4 75 0.0 1
9 {} {0.390773211503 0.680293538926 0.386185028038} F5 76 0.0 1
9 {} {0.561888180791 0.681022617379 0.87484841553} F3 77 0.0 1
9 {} {0.143925457881 0.67048250373 0.537741549065} F1 78 0.0 1
9 {} {0.42065551644 0.793168337205 0.668414775289} F2 79 0.0 1
9 {} {0.578644697434 0.796018234062 0.566501825622} 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}}}
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@data
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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