iterations/neb0_image01_iter39.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 {} {0.847842266723 0.306662012907 0.0634432155058} Si1 1 0.0 1
14 {} {0.848049102582 0.38503681766 0.444751809391} Si2 2 0.0 1
14 {} {0.0976982154822 0.306688966721 0.193185080156} Si3 3 0.0 1
14 {} {0.0979776348147 0.38293229665 0.318090443655} Si4 4 0.0 1
14 {} {0.853424861638 0.540683259285 0.434863726072} Si5 5 0.0 1
14 {} {0.103377601279 0.537188999003 0.308905274228} Si6 6 0.0 1
14 {} {0.849379574833 0.458048118954 0.0648768875645} Si7 7 0.0 1
14 {} {0.844270562309 0.228857318711 0.44195880739} Si8 8 0.0 1
14 {} {0.0991543171836 0.458202543351 0.193117298393} Si9 9 0.0 1
14 {} {0.0943010538285 0.228207529453 0.314235273885} Si10 10 0.0 1
8 {} {0.363876215947 0.593331626182 0.518021260018} O1 11 0.0 1
14 {} {0.345413228209 0.657249813898 0.521061645668} Si11 12 0.0 1
8 {} {0.111415980971 0.589541076452 0.212969264206} O2 13 0.0 1
1 {} {0.0116955256495 0.593048066652 0.152646969304} H1 14 0.0 1
8 {} {0.333439016512 0.177639110844 0.541582263756} O3 15 0.0 1
1 {} {0.932672941995 0.174519155374 0.601953161364} H2 16 0.0 1
8 {} {0.0832437168397 0.176554071885 0.216017324223} O4 17 0.0 1
1 {} {0.182249897093 0.173098026192 0.15584861743} H3 18 0.0 1
14 {} {0.847748697972 0.307311751783 0.564260992315} Si12 19 0.0 1
14 {} {0.849064732861 0.383031815417 0.938968931008} Si13 20 0.0 1
14 {} {0.0978544160812 0.307389972416 0.693073848382} Si14 21 0.0 1
14 {} {0.0989433614569 0.38530338979 0.812101722679} Si15 22 0.0 1
14 {} {0.849539030162 0.536864227417 0.94866314533} Si16 23 0.0 1
14 {} {0.0984819231053 0.540651331534 0.822506694167} Si17 24 0.0 1
14 {} {0.849747457045 0.463896827231 0.563093265361} Si18 25 0.0 1
14 {} {0.844217868511 0.22811065048 0.942719820302} Si19 26 0.0 1
14 {} {0.098653898369 0.464125917543 0.693299598425} Si20 27 0.0 1
14 {} {0.0942347725629 0.228868340217 0.815001329809} Si21 28 0.0 1
8 {} {0.360944945663 0.588577336793 0.0460967187371} O5 29 0.0 1
1 {} {0.261345887269 0.593140779863 0.106034014475} H4 30 0.0 1
8 {} {0.11296544463 0.596280073305 0.742147879647} O6 31 0.0 1
1 {} {0.0153940213152 0.621521495109 0.740289099683} H5 32 0.0 1
8 {} {0.333198136491 0.176436483309 0.0410922346471} O7 33 0.0 1
1 {} {0.93234762422 0.173161745927 0.101372776349} H6 34 0.0 1
8 {} {0.0834346049345 0.177862237999 0.714963205606} O8 35 0.0 1
1 {} {0.182775656684 0.174534862529 0.654871908881} H7 36 0.0 1
14 {} {0.347645671101 0.306615459203 0.0634667772222} Si22 37 0.0 1
14 {} {0.348344030783 0.38491193982 0.444457736518} Si23 38 0.0 1
14 {} {0.597741307664 0.306557234896 0.19298061556} Si24 39 0.0 1
14 {} {0.598430066749 0.382775794944 0.317779935723} Si25 40 0.0 1
14 {} {0.355610063182 0.539003880284 0.4330192661} Si26 41 0.0 1
14 {} {0.605218292803 0.536914249166 0.307317344519} Si27 42 0.0 1
14 {} {0.348714373477 0.457877038335 0.065570471128} Si28 43 0.0 1
14 {} {0.344424535935 0.228771974151 0.441913659154} Si29 44 0.0 1
14 {} {0.599643492262 0.457947940297 0.192411296939} Si30 45 0.0 1
14 {} {0.594361530315 0.228101379103 0.314042397172} Si31 46 0.0 1
8 {} {0.84279267985 0.595737546203 0.517417643999} O9 47 0.0 1
1 {} {0.939857703235 0.620852447627 0.51824790724} H8 48 0.0 1
8 {} {0.613558226861 0.58882880693 0.210556347579} O10 49 0.0 1
1 {} {0.51244658885 0.5928313222 0.151457998789} H9 50 0.0 1
8 {} {0.833384273507 0.17778190812 0.541777271174} O11 51 0.0 1
1 {} {0.432651587951 0.174368829813 0.601797632502} H10 52 0.0 1
8 {} {0.583410038428 0.17641326324 0.21591519694} O12 53 0.0 1
1 {} {0.682340370773 0.173010384134 0.155659617894} H11 54 0.0 1
14 {} {0.347938455219 0.307225676633 0.564251269122} Si32 55 0.0 1
14 {} {0.348468035882 0.3830218602 0.939229359397} Si33 56 0.0 1
14 {} {0.597850186816 0.30740377135 0.693276666571} Si34 57 0.0 1
14 {} {0.598739171478 0.385224794045 0.812628463427} Si35 58 0.0 1
14 {} {0.347173346066 0.53654543302 0.950006242472} Si36 59 0.0 1
14 {} {0.596625122385 0.538909365626 0.824614997174} Si37 60 0.0 1
14 {} {0.349071435246 0.463475065885 0.563864244873} Si38 61 0.0 1
14 {} {0.344076489515 0.228060872454 0.942806671286} Si39 62 0.0 1
14 {} {0.599574199253 0.463639173864 0.692682945304} Si40 63 0.0 1
14 {} {0.594139681341 0.228861971525 0.815131996427} Si41 64 0.0 1
8 {} {0.861906567145 0.589170994821 0.0443973072408} O13 65 0.0 1
1 {} {0.76196277471 0.593211163969 0.104715136297} H12 66 0.0 1
8 {} {0.591594351902 0.593966795582 0.742765252867} O14 67 0.0 1
14 {} {0.60446376792 0.657974887747 0.741076637155} Si42 68 0.0 1
8 {} {0.833439052793 0.176508787435 0.0410666897617} O15 69 0.0 1
1 {} {0.432224350471 0.173018865379 0.101267785638} H13 70 0.0 1
8 {} {0.583367357796 0.17788346816 0.715027384561} O16 71 0.0 1
1 {} {0.682720776515 0.174608225507 0.654917622615} H14 72 0.0 1
7 {} {0.469121309087 0.684037386116 0.633860743557} N 73 0.0 1
1 {} {0.458137487212 0.724809329595 0.640068227197} H16 74 0.0 1
9 {} {0.807601281899 0.672222080803 0.721567713112} F4 75 0.0 1
9 {} {0.391165606185 0.680092674876 0.387779198705} F5 76 0.0 1
9 {} {0.562093436447 0.681128891625 0.874736619092} F3 77 0.0 1
9 {} {0.140243466158 0.670686201435 0.537157371208} F1 78 0.0 1
9 {} {0.423138121965 0.793434010021 0.666531226446} F2 79 0.0 1
9 {} {0.578257812273 0.79545311541 0.56494892684} 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