./iterations/neb0_image05_iter52.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848687929495 0.307413159134 0.0635160072616} Si1 1 0.0 1
14 {} {0.849414329939 0.385177291228 0.444121879855} Si2 2 0.0 1
14 {} {0.0986533143988 0.307284693078 0.192463376664} Si3 3 0.0 1
14 {} {0.0987506522034 0.383468271692 0.318128908064} Si4 4 0.0 1
14 {} {0.855279082163 0.540431220406 0.436557067094} Si5 5 0.0 1
14 {} {0.102316919918 0.537293649866 0.30755928179} Si6 6 0.0 1
14 {} {0.849713031832 0.459028805408 0.0646431623866} Si7 7 0.0 1
14 {} {0.845132263007 0.229543274949 0.442019322166} Si8 8 0.0 1
14 {} {0.0992260731784 0.458576664883 0.1916938798} Si9 9 0.0 1
14 {} {0.094988462473 0.228788642617 0.314085056624} Si10 10 0.0 1
8 {} {0.350823428662 0.591894833185 0.519930140334} O1 11 0.0 1
14 {} {0.328683065435 0.655197992847 0.517063459396} Si11 12 0.0 1
8 {} {0.111173693895 0.590190442851 0.212530431021} O2 13 0.0 1
1 {} {0.0122814866206 0.593119309919 0.15123405514} H1 14 0.0 1
8 {} {0.334359480996 0.177950118858 0.540813844332} O3 15 0.0 1
1 {} {0.933219779074 0.175086581995 0.601515546784} H2 16 0.0 1
8 {} {0.084052277563 0.176951823833 0.21614948433} O4 17 0.0 1
1 {} {0.182845383556 0.173669330606 0.155799378325} H3 18 0.0 1
14 {} {0.849094397795 0.30787900476 0.565164275412} Si12 19 0.0 1
14 {} {0.849322225171 0.383911629376 0.938454731333} Si13 20 0.0 1
14 {} {0.0990990484776 0.308615669791 0.693435785538} Si14 21 0.0 1
14 {} {0.0996998673609 0.386911377817 0.81307988327} Si15 22 0.0 1
14 {} {0.850226945401 0.538183574023 0.946958033509} Si16 23 0.0 1
14 {} {0.104214172931 0.541837412821 0.824741944826} Si17 24 0.0 1
14 {} {0.850531419365 0.463771839143 0.56361050885} Si18 25 0.0 1
14 {} {0.845058672683 0.228763552486 0.942530432927} Si19 26 0.0 1
14 {} {0.0990549252914 0.465829142582 0.69260396322} Si20 27 0.0 1
14 {} {0.0952320924698 0.229677793516 0.815101067977} Si21 28 0.0 1
8 {} {0.363361432794 0.589177174098 0.0463394262941} O5 29 0.0 1
1 {} {0.263248750228 0.593518906721 0.105765301135} H4 30 0.0 1
8 {} {0.137352495016 0.600539413425 0.758678120874} O6 31 0.0 1
1 {} {0.0360389451399 0.620333472369 0.730213186718} H5 32 0.0 1
8 {} {0.33418820852 0.177037670255 0.0409210856774} O7 33 0.0 1
1 {} {0.933023589236 0.173779037135 0.101188154126} H6 34 0.0 1
8 {} {0.0844282475005 0.178742499362 0.714629707755} O8 35 0.0 1
1 {} {0.183616212262 0.175427444334 0.654449461295} H7 36 0.0 1
14 {} {0.348734006982 0.307421584952 0.063541043646} Si22 37 0.0 1
14 {} {0.348815885116 0.385369470131 0.443714768237} Si23 38 0.0 1
14 {} {0.598703157676 0.307448486378 0.192521319825} Si24 39 0.0 1
14 {} {0.599528534701 0.383627101892 0.318540698247} Si25 40 0.0 1
14 {} {0.354014964492 0.537461502722 0.430962470137} Si26 41 0.0 1
14 {} {0.60730727447 0.538280720391 0.308754078617} Si27 42 0.0 1
14 {} {0.3508874021 0.458289134861 0.0677196232583} Si28 43 0.0 1
14 {} {0.345026716864 0.229427995459 0.441856632352} Si29 44 0.0 1
14 {} {0.601529808186 0.459100256733 0.193076964162} Si30 45 0.0 1
14 {} {0.595087248848 0.228994742321 0.314217592832} Si31 46 0.0 1
8 {} {0.851795919066 0.593534343542 0.528954578746} O9 47 0.0 1
1 {} {0.940588708329 0.620848719969 0.518234470836} H8 48 0.0 1
8 {} {0.613253742056 0.590816696241 0.213035740712} O10 49 0.0 1
1 {} {0.51327794513 0.593375514487 0.152292804918} H9 50 0.0 1
8 {} {0.834189747535 0.178139827859 0.541149824159} O11 51 0.0 1
1 {} {0.43331693016 0.174779639485 0.601169997459} H10 52 0.0 1
8 {} {0.584349866653 0.177216952023 0.216120139638} O12 53 0.0 1
1 {} {0.683100337472 0.173922213118 0.155742864091} H11 54 0.0 1
14 {} {0.348649503866 0.307908954977 0.564706320073} Si32 55 0.0 1
14 {} {0.349615550093 0.38398754268 0.939026191541} Si33 56 0.0 1
14 {} {0.598701566046 0.308241958625 0.69291640466} Si34 57 0.0 1
14 {} {0.59922902939 0.386158064579 0.812975395842} Si35 58 0.0 1
14 {} {0.349762922228 0.536402302908 0.951645977688} Si36 59 0.0 1
14 {} {0.596347882992 0.539720483947 0.823785833141} Si37 60 0.0 1
14 {} {0.348910447296 0.463390098493 0.564645463316} Si38 61 0.0 1
14 {} {0.345167299428 0.228747307484 0.942653061951} Si39 62 0.0 1
14 {} {0.599952005995 0.464442749124 0.691090882129} Si40 63 0.0 1
14 {} {0.595033294689 0.229512062647 0.814923390485} Si41 64 0.0 1
8 {} {0.860797458001 0.590316622032 0.0441436308382} O13 65 0.0 1
1 {} {0.761849308071 0.593824614229 0.105217665775} H12 66 0.0 1
8 {} {0.58992398245 0.595744956356 0.741106786522} O14 67 0.0 1
14 {} {0.60873068083 0.658865963363 0.73615787509} Si42 68 0.0 1
8 {} {0.834245372248 0.177062244375 0.040812685926} O15 69 0.0 1
1 {} {0.432971444249 0.173805673641 0.101289119149} H13 70 0.0 1
8 {} {0.584269457111 0.178451706882 0.714836233105} O16 71 0.0 1
1 {} {0.683400770105 0.175266157534 0.654566725956} H14 72 0.0 1
7 {} {0.480878754327 0.685705569117 0.615505567076} N 73 0.0 1
1 {} {0.422911953764 0.754842340499 0.662614071746} H16 74 0.0 1
9 {} {0.804640742111 0.678221311514 0.717505229167} F4 75 0.0 1
9 {} {0.342114516784 0.680002285695 0.38301849638} F5 76 0.0 1
9 {} {0.543067950374 0.683983829506 0.862066341779} F3 77 0.0 1
9 {} {0.13620561593 0.670941958484 0.561789437964} F1 78 0.0 1
9 {} {0.414522855103 0.791823096268 0.681870240285} F2 79 0.0 1
9 {} {0.604241726149 0.714006833325 0.534087336301} 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
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@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