iterations/neb0_image01_iter62.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 {} {0.847969230878 0.3067430219 0.0634182271791} Si1 1 0.0 1
14 {} {0.84800852733 0.385102204127 0.444812398818} Si2 2 0.0 1
14 {} {0.0977966191696 0.306760888826 0.193334895267} Si3 3 0.0 1
14 {} {0.0978513056152 0.383042147826 0.318115570714} Si4 4 0.0 1
14 {} {0.85349994086 0.540654263107 0.435130958198} Si5 5 0.0 1
14 {} {0.102857198414 0.537072333086 0.308600425059} Si6 6 0.0 1
14 {} {0.85001558926 0.458207424484 0.0646926504905} Si7 7 0.0 1
14 {} {0.844397360659 0.228886364424 0.442000422055} Si8 8 0.0 1
14 {} {0.098952089242 0.458189108175 0.193104490296} Si9 9 0.0 1
14 {} {0.094421379355 0.228223628185 0.3142509175} Si10 10 0.0 1
8 {} {0.361910938422 0.592989615564 0.517940679555} O1 11 0.0 1
14 {} {0.344708664293 0.656991452671 0.521340218146} Si11 12 0.0 1
8 {} {0.111225965878 0.58957084942 0.213121096797} O2 13 0.0 1
1 {} {0.011524086958 0.593118081755 0.152764325493} H1 14 0.0 1
8 {} {0.333680499017 0.17769745556 0.541547089467} O3 15 0.0 1
1 {} {0.932872428482 0.174501877783 0.601865223444} H2 16 0.0 1
8 {} {0.0834507440022 0.176580324157 0.216012386014} O4 17 0.0 1
1 {} {0.182430760909 0.173110782794 0.155804436538} H3 18 0.0 1
14 {} {0.847924018387 0.307367845658 0.564250328356} Si12 19 0.0 1
14 {} {0.849185561936 0.383189648857 0.939080828265} Si13 20 0.0 1
14 {} {0.09811979047 0.307502321879 0.693167588995} Si14 21 0.0 1
14 {} {0.0989632611193 0.385378758166 0.812065865774} Si15 22 0.0 1
14 {} {0.850220821684 0.536927703488 0.949028635844} Si16 23 0.0 1
14 {} {0.0989227398506 0.5407043568 0.822683516257} Si17 24 0.0 1
14 {} {0.849662438373 0.463859503194 0.563128851218} Si18 25 0.0 1
14 {} {0.844349813501 0.228135931519 0.942664987597} Si19 26 0.0 1
14 {} {0.0986426020456 0.464066301218 0.693289428476} Si20 27 0.0 1
14 {} {0.0943911960571 0.228909777068 0.814913436337} Si21 28 0.0 1
8 {} {0.360979906993 0.588618264936 0.0462560225805} O5 29 0.0 1
1 {} {0.261376793397 0.593247003638 0.106226644771} H4 30 0.0 1
8 {} {0.111443162907 0.596261145169 0.742795517874} O6 31 0.0 1
1 {} {0.0137336924251 0.621465720921 0.740984411518} H5 32 0.0 1
8 {} {0.333408259617 0.176451311276 0.0410438858498} O7 33 0.0 1
1 {} {0.932531774007 0.173168805335 0.101298966449} H6 34 0.0 1
8 {} {0.0836515991802 0.177883601785 0.714952622298} O8 35 0.0 1
1 {} {0.182983804994 0.174536835396 0.654851047652} H7 36 0.0 1
14 {} {0.347748983893 0.306644407076 0.0635079720733} Si22 37 0.0 1
14 {} {0.348300390506 0.384913723037 0.444395000006} Si23 38 0.0 1
14 {} {0.597854446406 0.306660113557 0.193157092805} Si24 39 0.0 1
14 {} {0.598424720845 0.382984468534 0.317690809919} Si25 40 0.0 1
14 {} {0.355193977749 0.538846241719 0.432824354267} Si26 41 0.0 1
14 {} {0.605626589799 0.536865332605 0.307153274141} Si27 42 0.0 1
14 {} {0.34867808618 0.457823247091 0.0658719491855} Si28 43 0.0 1
14 {} {0.344553955072 0.228840034585 0.441948434786} Si29 44 0.0 1
14 {} {0.600266554233 0.457997562639 0.191959665238} Si30 45 0.0 1
14 {} {0.594481303652 0.228152871058 0.314092733651} Si31 46 0.0 1
8 {} {0.84311632163 0.595688505498 0.517712375651} O9 47 0.0 1
1 {} {0.939496883662 0.620981695861 0.517521168596} H8 48 0.0 1
8 {} {0.613651485767 0.588975078908 0.210910839585} O10 49 0.0 1
1 {} {0.512404805886 0.592953022295 0.151856927799} H9 50 0.0 1
8 {} {0.833567246508 0.177777547954 0.541705316534} O11 51 0.0 1
1 {} {0.432913261342 0.174398788171 0.601739668708} H10 52 0.0 1
8 {} {0.583558595204 0.176462914855 0.215962372443} O12 53 0.0 1
1 {} {0.682508874697 0.173050801444 0.15571772753} H11 54 0.0 1
14 {} {0.348071161999 0.307307074392 0.564143781236} Si32 55 0.0 1
14 {} {0.348482763389 0.38305671041 0.939339562626} Si33 56 0.0 1
14 {} {0.597986392758 0.307408249867 0.693282942916} Si34 57 0.0 1
14 {} {0.598816511086 0.385136847857 0.812708406755} Si35 58 0.0 1
14 {} {0.347825220734 0.53648916257 0.950404321217} Si36 59 0.0 1
14 {} {0.597434694337 0.538622266932 0.824968036068} Si37 60 0.0 1
14 {} {0.349012027891 0.463244675208 0.56388188668} Si38 61 0.0 1
14 {} {0.344235467769 0.228083182434 0.942779974656} Si39 62 0.0 1
14 {} {0.599512803915 0.463422827856 0.692798430959} Si40 63 0.0 1
14 {} {0.594300382187 0.228882488847 0.815032225721} Si41 64 0.0 1
8 {} {0.861818588146 0.58940677861 0.04426560169} O13 65 0.0 1
1 {} {0.76179505832 0.59332857098 0.104555666363} H12 66 0.0 1
8 {} {0.59195422955 0.593625558618 0.743130833369} O14 67 0.0 1
14 {} {0.602994121495 0.657735812092 0.741408476583} Si42 68 0.0 1
8 {} {0.833602431188 0.176532225289 0.0410053250051} O15 69 0.0 1
1 {} {0.432404574506 0.173044914089 0.101263055131} H13 70 0.0 1
8 {} {0.583595071548 0.177878118965 0.715031970922} O16 71 0.0 1
1 {} {0.682943002255 0.174589049703 0.654914155551} H14 72 0.0 1
7 {} {0.467458657355 0.683622178792 0.634671169609} N 73 0.0 1
1 {} {0.457029485911 0.724654784504 0.64057830644} H16 74 0.0 1
9 {} {0.806547360953 0.672046091723 0.720899117227} F4 75 0.0 1
9 {} {0.391400195763 0.680339715691 0.388318893095} F5 76 0.0 1
9 {} {0.562121994823 0.68087351625 0.875554368772} F3 77 0.0 1
9 {} {0.139170159791 0.670188497873 0.535756481859} F1 78 0.0 1
9 {} {0.425276813446 0.793612049278 0.664832397458} F2 79 0.0 1
9 {} {0.579842481695 0.796169958341 0.56245923217} 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