iterations/neb0_image04_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848440150631 0.307171114879 0.0629029710093} Si1 1 0.0 1
14 {} {0.848901094142 0.385151834996 0.444649858574} Si2 2 0.0 1
14 {} {0.0983285432296 0.307052422095 0.192981794308} Si3 3 0.0 1
14 {} {0.0985839518475 0.383187126479 0.31777405801} Si4 4 0.0 1
14 {} {0.856574310822 0.541564103662 0.436422713045} Si5 5 0.0 1
14 {} {0.103136020839 0.537348691399 0.306884214221} Si6 6 0.0 1
14 {} {0.848070215143 0.458430354338 0.0657755313248} Si7 7 0.0 1
14 {} {0.844847950385 0.229331256504 0.442126314285} Si8 8 0.0 1
14 {} {0.0991539507361 0.45832493424 0.192653013174} Si9 9 0.0 1
14 {} {0.0947723457287 0.228611927133 0.313974410349} Si10 10 0.0 1
8 {} {0.352844244999 0.592626395724 0.521088950735} O1 11 0.0 1
14 {} {0.338213679712 0.658428543323 0.52315798738} Si11 12 0.0 1
8 {} {0.112136466042 0.589479610089 0.211344112591} O2 13 0.0 1
1 {} {0.0123049194753 0.593611334323 0.151124443976} H1 14 0.0 1
8 {} {0.333894081164 0.177852536843 0.541123696674} O3 15 0.0 1
1 {} {0.932995296643 0.174809780014 0.60159203395} H2 16 0.0 1
8 {} {0.0836731817875 0.176976919399 0.215965181197} O4 17 0.0 1
1 {} {0.182658132961 0.173395802112 0.15587683802} H3 18 0.0 1
14 {} {0.848696347979 0.307716666592 0.56447399035} Si12 19 0.0 1
14 {} {0.849167965335 0.383755309394 0.939087737918} Si13 20 0.0 1
14 {} {0.0985596458608 0.308258057557 0.693957108194} Si14 21 0.0 1
14 {} {0.0995841683607 0.386437765857 0.812339532231} Si15 22 0.0 1
14 {} {0.849393038996 0.536914584525 0.950059652257} Si16 23 0.0 1
14 {} {0.0985946948295 0.54049777495 0.824331243827} Si17 24 0.0 1
14 {} {0.850318914844 0.464027156238 0.561797806249} Si18 25 0.0 1
14 {} {0.84490554227 0.228551979158 0.942692551884} Si19 26 0.0 1
14 {} {0.0994231431102 0.46453772341 0.691738945475} Si20 27 0.0 1
14 {} {0.0949429440436 0.229499841105 0.814900357224} Si21 28 0.0 1
8 {} {0.361837893755 0.588852242614 0.0462052167817} O5 29 0.0 1
1 {} {0.262065689105 0.593583601203 0.106344335545} H4 30 0.0 1
8 {} {0.12280317665 0.59867141242 0.757086735696} O6 31 0.0 1
1 {} {0.0419070438435 0.625789216494 0.725105721096} H5 32 0.0 1
8 {} {0.33377262385 0.177027233604 0.0411212287629} O7 33 0.0 1
1 {} {0.932829549769 0.17351327746 0.101258980831} H6 34 0.0 1
8 {} {0.0839775694403 0.178728131165 0.714503995337} O8 35 0.0 1
1 {} {0.183369128571 0.175122352733 0.654594949522} H7 36 0.0 1
14 {} {0.348347387206 0.307158215785 0.0629952416537} Si22 37 0.0 1
14 {} {0.349154534446 0.384726292582 0.444055803418} Si23 38 0.0 1
14 {} {0.598420746355 0.307214623442 0.192882652771} Si24 39 0.0 1
14 {} {0.599322648388 0.383388903727 0.317698439061} Si25 40 0.0 1
14 {} {0.353142942643 0.539364730922 0.433611850428} Si26 41 0.0 1
14 {} {0.606110167362 0.538891225211 0.309198717809} Si27 42 0.0 1
14 {} {0.351028206834 0.458312802164 0.0669258298223} Si28 43 0.0 1
14 {} {0.344838591999 0.229093050437 0.442017053236} Si29 44 0.0 1
14 {} {0.600519324185 0.459301049421 0.195550722739} Si30 45 0.0 1
14 {} {0.594878017505 0.228728212634 0.313920660196} Si31 46 0.0 1
8 {} {0.853347131798 0.59414433697 0.526334090879} O9 47 0.0 1
1 {} {0.945248366965 0.621251094921 0.524332444925} H8 48 0.0 1
8 {} {0.614796998719 0.58976853718 0.210216041024} O10 49 0.0 1
1 {} {0.513555387264 0.593941094726 0.150846908453} H9 50 0.0 1
8 {} {0.833786137602 0.178164097609 0.541447038499} O11 51 0.0 1
1 {} {0.432962160066 0.17446723739 0.601336568898} H10 52 0.0 1
8 {} {0.583982434939 0.177115231107 0.215846199321} O12 53 0.0 1
1 {} {0.68289265407 0.173537351956 0.155677339857} H11 54 0.0 1
14 {} {0.348294044749 0.307451923087 0.564413776254} Si32 55 0.0 1
14 {} {0.349665988022 0.383783421969 0.939464062427} Si33 56 0.0 1
14 {} {0.59847353918 0.307918942396 0.693471713826} Si34 57 0.0 1
14 {} {0.599349446508 0.385843040777 0.812178894854} Si35 58 0.0 1
14 {} {0.350183648369 0.536717532939 0.951328668352} Si36 59 0.0 1
14 {} {0.598174257865 0.540101803704 0.82273408958} Si37 60 0.0 1
14 {} {0.350102905079 0.463153968264 0.562679464952} Si38 61 0.0 1
14 {} {0.344864973447 0.22854360272 0.94279547326} Si39 62 0.0 1
14 {} {0.600312324807 0.464193837344 0.691924331765} Si40 63 0.0 1
14 {} {0.594833267356 0.229314255868 0.814889035437} Si41 64 0.0 1
8 {} {0.862327923467 0.58942597042 0.0439366229842} O13 65 0.0 1
1 {} {0.762620564718 0.59359916903 0.104860975677} H12 66 0.0 1
8 {} {0.592731672922 0.59515776404 0.742678792741} O14 67 0.0 1
14 {} {0.6026684301 0.660050847835 0.741884740447} Si42 68 0.0 1
8 {} {0.833926649872 0.177050395159 0.0410583287382} O15 69 0.0 1
1 {} {0.432789142508 0.173481945518 0.101208983792} H13 70 0.0 1
8 {} {0.583810003075 0.178466825407 0.71470009753} O16 71 0.0 1
1 {} {0.683133078017 0.175017460488 0.654672708282} H14 72 0.0 1
7 {} {0.463128298969 0.687128456931 0.636354326382} N 73 0.0 1
1 {} {0.446035916089 0.740268237212 0.646375709801} H16 74 0.0 1
9 {} {0.803375177099 0.67538825729 0.72096228433} F4 75 0.0 1
9 {} {0.35510656332 0.679492403421 0.387755504557} F5 76 0.0 1
9 {} {0.553040491938 0.680685081207 0.876617201392} F3 77 0.0 1
9 {} {0.132437479919 0.667972826853 0.558035587358} F1 78 0.0 1
9 {} {0.427463526936 0.784962056001 0.666526426029} F2 79 0.0 1
9 {} {0.57518190742 0.745857181031 0.516831707054} 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
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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