iterations/neb0_image09_iter54.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.84963277634 0.30791333021 0.0625913326436} Si1 1 0.0 1
14 {} {0.850227023996 0.385237344805 0.444403868833} Si2 2 0.0 1
14 {} {0.0995603048437 0.307623599295 0.192628648942} Si3 3 0.0 1
14 {} {0.0998391680165 0.383581996251 0.317919006758} Si4 4 0.0 1
14 {} {0.860567591877 0.54263269724 0.439487526822} Si5 5 0.0 1
14 {} {0.104268865918 0.537932623971 0.305013716889} Si6 6 0.0 1
14 {} {0.848695089011 0.458908951003 0.0661391730752} Si7 7 0.0 1
14 {} {0.845904081108 0.229959971499 0.442274347644} Si8 8 0.0 1
14 {} {0.0997726606781 0.458734323508 0.19290744423} Si9 9 0.0 1
14 {} {0.0956517547543 0.229181867521 0.313646872555} Si10 10 0.0 1
8 {} {0.337767991692 0.591971708277 0.52456283152} O1 11 0.0 1
14 {} {0.352315943998 0.659087002094 0.517164599406} Si11 12 0.0 1
8 {} {0.112935425638 0.589517404024 0.208353776257} O2 13 0.0 1
1 {} {0.0124985154067 0.594281040508 0.149033166275} H1 14 0.0 1
8 {} {0.334888934711 0.178219089661 0.54038984807} O3 15 0.0 1
1 {} {0.933779833386 0.175283647232 0.601009966678} H2 16 0.0 1
8 {} {0.0845954773918 0.177447104389 0.215921661848} O4 17 0.0 1
1 {} {0.183595829989 0.173877974808 0.155800397485} H3 18 0.0 1
14 {} {0.850101791936 0.308178824363 0.56517572023} Si12 19 0.0 1
14 {} {0.849776107022 0.384525067077 0.9386962732} Si13 20 0.0 1
14 {} {0.0999681210318 0.309585513702 0.694603560805} Si14 21 0.0 1
14 {} {0.10074016925 0.388285696242 0.812748766425} Si15 22 0.0 1
14 {} {0.852148626983 0.53766255966 0.951152715977} Si16 23 0.0 1
14 {} {0.10337288779 0.543370618 0.820747900695} Si17 24 0.0 1
14 {} {0.851194245975 0.464296728916 0.560590678903} Si18 25 0.0 1
14 {} {0.845987442811 0.229267394084 0.942590156187} Si19 26 0.0 1
14 {} {0.101361385402 0.466893826666 0.690576712097} Si20 27 0.0 1
14 {} {0.0962190108194 0.230462747506 0.814944655267} Si21 28 0.0 1
8 {} {0.364051876059 0.589312974681 0.0469126101564} O5 29 0.0 1
1 {} {0.263597854384 0.594186275233 0.106779204592} H4 30 0.0 1
8 {} {0.109978428862 0.604497536683 0.780110317334} O6 31 0.0 1
1 {} {0.111543888987 0.625832023549 0.702199818387} H5 32 0.0 1
8 {} {0.334861945902 0.177761825979 0.0410704259434} O7 33 0.0 1
1 {} {0.93389072511 0.174061090426 0.100971996403} H6 34 0.0 1
8 {} {0.0849617395048 0.17993540916 0.713888646249} O8 35 0.0 1
1 {} {0.184523827601 0.176033397612 0.654179735717} H7 36 0.0 1
14 {} {0.349528075984 0.307945270907 0.0626654951595} Si22 37 0.0 1
14 {} {0.350012818508 0.38543006897 0.444146578195} Si23 38 0.0 1
14 {} {0.599586451145 0.308089382078 0.192542773551} Si24 39 0.0 1
14 {} {0.600390102264 0.383994246601 0.318368911589} Si25 40 0.0 1
14 {} {0.353265126863 0.541216014037 0.4347483416} Si26 41 0.0 1
14 {} {0.608543067593 0.541459927423 0.31078966995} Si27 42 0.0 1
14 {} {0.353426382904 0.458797613168 0.0686180797697} Si28 43 0.0 1
14 {} {0.345551623961 0.229773414955 0.442117614475} Si29 44 0.0 1
14 {} {0.602830512023 0.460696300577 0.198302989693} Si30 45 0.0 1
14 {} {0.595802425335 0.22965616237 0.313874484811} Si31 46 0.0 1
8 {} {0.875250384331 0.59081805654 0.539427378198} O9 47 0.0 1
1 {} {0.949693922259 0.622453374394 0.530860554044} H8 48 0.0 1
8 {} {0.61700077112 0.591329858596 0.209748420138} O10 49 0.0 1
1 {} {0.514719473452 0.595637215308 0.151834196465} H9 50 0.0 1
8 {} {0.834631998897 0.178497029085 0.540767949186} O11 51 0.0 1
1 {} {0.433957709375 0.174738715945 0.600563862451} H10 52 0.0 1
8 {} {0.585010897439 0.178020505001 0.215846177352} O12 53 0.0 1
1 {} {0.684014474638 0.174400256293 0.155731360339} H11 54 0.0 1
14 {} {0.349147291215 0.308160883878 0.564534729459} Si32 55 0.0 1
14 {} {0.350829490362 0.384753054448 0.939666635774} Si33 56 0.0 1
14 {} {0.599324359158 0.308713178338 0.693567561145} Si34 57 0.0 1
14 {} {0.599975024622 0.386822771208 0.812309788496} Si35 58 0.0 1
14 {} {0.353719822429 0.537061609363 0.953469407882} Si36 59 0.0 1
14 {} {0.600711251366 0.541621039292 0.818968642804} Si37 60 0.0 1
14 {} {0.351425520853 0.464347690166 0.560322663535} Si38 61 0.0 1
14 {} {0.346223506111 0.229264074524 0.942736456572} Si39 62 0.0 1
14 {} {0.601073307058 0.465088698493 0.690935049069} Si40 63 0.0 1
14 {} {0.59599588147 0.229975086338 0.814596934677} Si41 64 0.0 1
8 {} {0.861289339624 0.590054086705 0.0443487324372} O13 65 0.0 1
1 {} {0.762205954518 0.594701682675 0.105733833596} H12 66 0.0 1
8 {} {0.594142527437 0.597213813081 0.744355239748} O14 67 0.0 1
14 {} {0.588008262336 0.663028052394 0.745543030696} Si42 68 0.0 1
8 {} {0.83487302965 0.177756666929 0.0408948653571} O15 69 0.0 1
1 {} {0.433859444638 0.174222298216 0.101215087831} H13 70 0.0 1
8 {} {0.584819577963 0.179164940222 0.714325411371} O16 71 0.0 1
1 {} {0.684140727126 0.175572587661 0.654304559458} H14 72 0.0 1
7 {} {0.442463278296 0.688998084949 0.646019362148} N 73 0.0 1
1 {} {0.436927445512 0.753070492351 0.65405633993} H16 74 0.0 1
9 {} {0.783983808912 0.680927803924 0.71897864993} F4 75 0.0 1
9 {} {0.266408981466 0.683123733572 0.392806402197} F5 76 0.0 1
9 {} {0.546467088888 0.679051485996 0.88526936974} F3 77 0.0 1
9 {} {0.140908906906 0.661657274275 0.585329473228} F1 78 0.0 1
9 {} {0.436830848856 0.791923751971 0.65942405961} F2 79 0.0 1
9 {} {0.552294435467 0.659664858426 0.452396185529} F6 80 0.0 1
@end
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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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@end
@Columns AsymmetricBond
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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end