iterations/neb0_image06_iter14.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848934851011 0.307550268614 0.0629311721647} Si1 1 0.0 1
14 {} {0.849495754782 0.385246631379 0.444444160164} Si2 2 0.0 1
14 {} {0.0988185919361 0.307334199369 0.192474795049} Si3 3 0.0 1
14 {} {0.098995693542 0.383401899351 0.317699950372} Si4 4 0.0 1
14 {} {0.858375140177 0.541886670527 0.436942754329} Si5 5 0.0 1
14 {} {0.102773126299 0.53749312443 0.306234715913} Si6 6 0.0 1
14 {} {0.847422858199 0.458885965477 0.066399711902} Si7 7 0.0 1
14 {} {0.845273315807 0.229660685355 0.441989076453} Si8 8 0.0 1
14 {} {0.099301277894 0.458460383364 0.192047546337} Si9 9 0.0 1
14 {} {0.0951171334666 0.228908508739 0.314031861639} Si10 10 0.0 1
8 {} {0.346652088833 0.592363734938 0.522798499813} O1 11 0.0 1
14 {} {0.331208571523 0.658095198077 0.521634013771} Si11 12 0.0 1
8 {} {0.112529867009 0.58966523461 0.210509501929} O2 13 0.0 1
1 {} {0.0125703828316 0.593822127229 0.150030392966} H1 14 0.0 1
8 {} {0.334263477404 0.177947316959 0.540752064814} O3 15 0.0 1
1 {} {0.933307048531 0.175075081135 0.601334247658} H2 16 0.0 1
8 {} {0.0840057455453 0.177188599016 0.21596378509} O4 17 0.0 1
1 {} {0.183031900402 0.173680922749 0.155837452382} H3 18 0.0 1
14 {} {0.849328939393 0.307974315911 0.564959622802} Si12 19 0.0 1
14 {} {0.849275956524 0.384221633197 0.939032136997} Si13 20 0.0 1
14 {} {0.0990755139167 0.308861985004 0.694066219093} Si14 21 0.0 1
14 {} {0.100090237115 0.387236358002 0.812706833801} Si15 22 0.0 1
14 {} {0.850557004121 0.537164704688 0.949058491754} Si16 23 0.0 1
14 {} {0.100273392179 0.539937447155 0.825767112005} Si17 24 0.0 1
14 {} {0.850903198158 0.464137431724 0.561439217678} Si18 25 0.0 1
14 {} {0.845312217787 0.228888054228 0.942457922246} Si19 26 0.0 1
14 {} {0.100141033826 0.465222592898 0.690618318642} Si20 27 0.0 1
14 {} {0.0954218436254 0.229965475585 0.815072077487} Si21 28 0.0 1
8 {} {0.363084580187 0.589236672018 0.046395575874} O5 29 0.0 1
1 {} {0.262553243391 0.593740970151 0.10641006527} H4 30 0.0 1
8 {} {0.12019692893 0.601831958774 0.769785274853} O6 31 0.0 1
1 {} {0.0673490017929 0.62688206039 0.713317050185} H5 32 0.0 1
8 {} {0.334184819002 0.177340866247 0.041089636145} O7 33 0.0 1
1 {} {0.933253744987 0.173834511176 0.101160608878} H6 34 0.0 1
8 {} {0.0843839057593 0.179255637726 0.714225817209} O8 35 0.0 1
1 {} {0.183867814458 0.175596579429 0.654367194267} H7 36 0.0 1
14 {} {0.348939020842 0.307556578661 0.0630449931195} Si22 37 0.0 1
14 {} {0.349621541172 0.384727447083 0.443618194942} Si23 38 0.0 1
14 {} {0.598987557088 0.307707933302 0.192409378299} Si24 39 0.0 1
14 {} {0.599954363656 0.383824955312 0.31787194939} Si25 40 0.0 1
14 {} {0.351733452604 0.539096473498 0.432900345744} Si26 41 0.0 1
14 {} {0.606732051363 0.540209855316 0.310984191859} Si27 42 0.0 1
14 {} {0.352544858822 0.458695269315 0.0680380298314} Si28 43 0.0 1
14 {} {0.345106933689 0.229358864722 0.441817122283} Si29 44 0.0 1
14 {} {0.601080609703 0.460244506547 0.197479507694} Si30 45 0.0 1
14 {} {0.5952351087 0.229210508144 0.314125334819} Si31 46 0.0 1
8 {} {0.860377169435 0.593148626189 0.532589574512} O9 47 0.0 1
1 {} {0.948741611043 0.62126865508 0.528247739183} H8 48 0.0 1
8 {} {0.615404057479 0.59071055096 0.210376093284} O10 49 0.0 1
1 {} {0.514062499149 0.594520780959 0.150422854718} H9 50 0.0 1
8 {} {0.834077333963 0.178333027445 0.541142872025} O11 51 0.0 1
1 {} {0.433326899866 0.174620407803 0.601019664316} H10 52 0.0 1
8 {} {0.584386250152 0.177548865307 0.215878028894} O12 53 0.0 1
1 {} {0.683365924085 0.173994480657 0.1557148652} H11 54 0.0 1
14 {} {0.348610492635 0.307650971607 0.56489656858} Si32 55 0.0 1
14 {} {0.350417347693 0.384297912909 0.939535495074} Si33 56 0.0 1
14 {} {0.598925075118 0.308275949135 0.693223479884} Si34 57 0.0 1
14 {} {0.599751146587 0.386323080522 0.812214759925} Si35 58 0.0 1
14 {} {0.351477864678 0.536912680399 0.950947912291} Si36 59 0.0 1
14 {} {0.599412269457 0.540315587258 0.823236273757} Si37 60 0.0 1
14 {} {0.350758897843 0.463099291339 0.562410501396} Si38 61 0.0 1
14 {} {0.345363847657 0.228897108764 0.94261140815} Si39 62 0.0 1
14 {} {0.600906474698 0.464648336345 0.690915784078} Si40 63 0.0 1
14 {} {0.595274055626 0.229636273558 0.814966813173} Si41 64 0.0 1
8 {} {0.862633404502 0.589836780452 0.0436831362083} O13 65 0.0 1
1 {} {0.762938175367 0.593804574724 0.104968448347} H12 66 0.0 1
8 {} {0.592372882488 0.595548769587 0.742354767984} O14 67 0.0 1
14 {} {0.603975057219 0.659802253101 0.744195634709} Si42 68 0.0 1
8 {} {0.834278044129 0.177347221584 0.0409751375546} O15 69 0.0 1
1 {} {0.433247923698 0.173883018764 0.101204868952} H13 70 0.0 1
8 {} {0.584171778093 0.178783192935 0.71452320684} O16 71 0.0 1
1 {} {0.683537286737 0.175361489578 0.65447706099} H14 72 0.0 1
7 {} {0.461676061191 0.686285606894 0.634636243601} N 73 0.0 1
1 {} {0.440762483616 0.749898336101 0.649661837907} H16 74 0.0 1
9 {} {0.800058024434 0.678451490416 0.72007202419} F4 75 0.0 1
9 {} {0.31687470754 0.678927090617 0.384149512568} F5 76 0.0 1
9 {} {0.545895947063 0.680996723686 0.877061150263} F3 77 0.0 1
9 {} {0.132194139743 0.666633182009 0.572059894003} F1 78 0.0 1
9 {} {0.434300665308 0.785410650364 0.662069697639} F2 79 0.0 1
9 {} {0.57122118079 0.710633149086 0.499534098808} 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