./iterations/neb0_image08_iter62.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849474507097 0.30762727905 0.0629089591048} Si1 1 0.0 1
14 {} {0.849809533455 0.385183434852 0.444628501965} Si2 2 0.0 1
14 {} {0.0995533556184 0.307421820248 0.192980737182} Si3 3 0.0 1
14 {} {0.0999760960551 0.383487862666 0.318449853955} Si4 4 0.0 1
14 {} {0.860157861009 0.541717923092 0.438778166124} Si5 5 0.0 1
14 {} {0.105533129302 0.538401687747 0.30629750796} Si6 6 0.0 1
14 {} {0.851479791308 0.458627847472 0.0657196412944} Si7 7 0.0 1
14 {} {0.84556286245 0.22971524344 0.442271779104} Si8 8 0.0 1
14 {} {0.100756173669 0.458884951997 0.194635254492} Si9 9 0.0 1
14 {} {0.0954788792464 0.228961193946 0.313827303662} Si10 10 0.0 1
8 {} {0.362831004303 0.595272821565 0.518764816041} O1 11 0.0 1
14 {} {0.35450329432 0.662203766329 0.516147659277} Si11 12 0.0 1
8 {} {0.111899274369 0.589639270619 0.208946217301} O2 13 0.0 1
1 {} {0.0111730618418 0.593631060126 0.149407284577} H1 14 0.0 1
8 {} {0.334676898524 0.178479585211 0.540733881899} O3 15 0.0 1
1 {} {0.933543545659 0.175072933958 0.601167361882} H2 16 0.0 1
8 {} {0.0843668389166 0.177256166321 0.215956866403} O4 17 0.0 1
1 {} {0.183300668448 0.173689856827 0.155798575915} H3 18 0.0 1
14 {} {0.849695379092 0.307951756521 0.564981550297} Si12 19 0.0 1
14 {} {0.850372357074 0.384151471169 0.938512812358} Si13 20 0.0 1
14 {} {0.0999322099487 0.309237915176 0.694120585917} Si14 21 0.0 1
14 {} {0.100433920871 0.387833437175 0.811871528626} Si15 22 0.0 1
14 {} {0.850491564613 0.537450863794 0.951151997058} Si16 23 0.0 1
14 {} {0.102267728436 0.543048589022 0.823534722011} Si17 24 0.0 1
14 {} {0.850869708248 0.464106651328 0.561767776854} Si18 25 0.0 1
14 {} {0.8456476218 0.228972298444 0.942667767686} Si19 26 0.0 1
14 {} {0.100556229019 0.466843555919 0.691961142579} Si20 27 0.0 1
14 {} {0.0958876735039 0.230190958071 0.814759092668} Si21 28 0.0 1
8 {} {0.36424171549 0.58876802563 0.0475081403317} O5 29 0.0 1
1 {} {0.263347686253 0.594256226408 0.106287471187} H4 30 0.0 1
8 {} {0.127055241591 0.603406873915 0.776665482301} O6 31 0.0 1
1 {} {0.0908076802483 0.623570540353 0.703326647232} H5 32 0.0 1
8 {} {0.334469464277 0.177413659611 0.0411054219218} O7 33 0.0 1
1 {} {0.933537048156 0.173806117392 0.101019444022} H6 34 0.0 1
8 {} {0.0846456403224 0.179488310654 0.71409434438} O8 35 0.0 1
1 {} {0.184116266698 0.175723646017 0.65430266483} H7 36 0.0 1
14 {} {0.349164142763 0.307535989215 0.062781939661} Si22 37 0.0 1
14 {} {0.349443256742 0.386277159172 0.445077450846} Si23 38 0.0 1
14 {} {0.599044898076 0.307783557935 0.192992047294} Si24 39 0.0 1
14 {} {0.599493283676 0.383883699769 0.318702317879} Si25 40 0.0 1
14 {} {0.357712317533 0.542452443433 0.434722383399} Si26 41 0.0 1
14 {} {0.610741927048 0.539248936297 0.307474784029} Si27 42 0.0 1
14 {} {0.351912839496 0.458256326069 0.0678756726853} Si28 43 0.0 1
14 {} {0.34542848403 0.229920437802 0.442125329783} Si29 44 0.0 1
14 {} {0.603421133463 0.459383649396 0.194878222844} Si30 45 0.0 1
14 {} {0.595495951624 0.229257256168 0.313893776854} Si31 46 0.0 1
8 {} {0.87051401421 0.591427818105 0.535756615624} O9 47 0.0 1
1 {} {0.941190610721 0.623200641511 0.520917049681} H8 48 0.0 1
8 {} {0.616407468689 0.590854880148 0.210757889188} O10 49 0.0 1
1 {} {0.513879220437 0.595050639911 0.152751971585} H9 50 0.0 1
8 {} {0.83440919493 0.178296391715 0.540950399759} O11 51 0.0 1
1 {} {0.433831919437 0.174790629985 0.600740485613} H10 52 0.0 1
8 {} {0.584649121079 0.177620983526 0.215804288859} O12 53 0.0 1
1 {} {0.683640067424 0.174057666155 0.155676217822} H11 54 0.0 1
14 {} {0.349144854832 0.308546958264 0.564049324372} Si32 55 0.0 1
14 {} {0.349843723885 0.384143844576 0.939355464863} Si33 56 0.0 1
14 {} {0.598950212958 0.308425409447 0.693549398912} Si34 57 0.0 1
14 {} {0.599654983664 0.386536773115 0.812352208669} Si35 58 0.0 1
14 {} {0.351678828737 0.536529523098 0.953612342666} Si36 59 0.0 1
14 {} {0.598901611509 0.540753376514 0.821801227673} Si37 60 0.0 1
14 {} {0.350217275592 0.465252359007 0.5615486137} Si38 61 0.0 1
14 {} {0.345764253516 0.228938555281 0.9427927401} Si39 62 0.0 1
14 {} {0.599996150337 0.464849249367 0.691696107916} Si40 63 0.0 1
14 {} {0.595527333165 0.229677426931 0.814576677187} Si41 64 0.0 1
8 {} {0.860780091468 0.589795864856 0.0450451446579} O13 65 0.0 1
1 {} {0.76103289285 0.594744612859 0.105464591418} H12 66 0.0 1
8 {} {0.594217979951 0.596426434787 0.746439642551} O14 67 0.0 1
14 {} {0.587847036299 0.661860398402 0.748381740054} Si42 68 0.0 1
8 {} {0.834569013649 0.1774025956 0.0409010953492} O15 69 0.0 1
1 {} {0.433477083352 0.173912370195 0.101229821457} H13 70 0.0 1
8 {} {0.58463615992 0.178780982569 0.714463891704} O16 71 0.0 1
1 {} {0.683925856044 0.175281733627 0.654418633666} H14 72 0.0 1
7 {} {0.434874059636 0.688280788083 0.6536070296} N 73 0.0 1
1 {} {0.431139830059 0.75441622642 0.661805235199} H16 74 0.0 1
9 {} {0.78234366671 0.680404060984 0.716136390127} F4 75 0.0 1
9 {} {0.274768488622 0.681601210158 0.384397908974} F5 76 0.0 1
9 {} {0.552689090306 0.677994613657 0.889183296668} F3 77 0.0 1
9 {} {0.139743704955 0.662167412001 0.5735719684} F1 78 0.0 1
9 {} {0.43619325041 0.792285963465 0.658834134894} F2 79 0.0 1
9 {} {0.561293527235 0.674630862267 0.4640989154} 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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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end