iterations/neb0_image04_iter45.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 {} {0.848317764212 0.307060824428 0.0630231847343} Si1 1 0.0 1
14 {} {0.848852719939 0.385119466826 0.444738083496} Si2 2 0.0 1
14 {} {0.0982974546841 0.307003833708 0.193012867051} Si3 3 0.0 1
14 {} {0.0985815183227 0.383141384674 0.317895004538} Si4 4 0.0 1
14 {} {0.855687757825 0.541196204073 0.436819107497} Si5 5 0.0 1
14 {} {0.104051291184 0.537534214387 0.307605219417} Si6 6 0.0 1
14 {} {0.84979816398 0.458703961404 0.0644172904627} Si7 7 0.0 1
14 {} {0.845020913702 0.229287869902 0.442184894961} Si8 8 0.0 1
14 {} {0.0997072018308 0.458457083856 0.193236630648} Si9 9 0.0 1
14 {} {0.0948802702188 0.228540670689 0.313909716462} Si10 10 0.0 1
8 {} {0.354455266583 0.593074321843 0.520603697498} O1 11 0.0 1
14 {} {0.337324046591 0.658467989817 0.523126023051} Si11 12 0.0 1
8 {} {0.111446008133 0.589569931138 0.211727971877} O2 13 0.0 1
1 {} {0.0115841168906 0.593487476026 0.151266038165} H1 14 0.0 1
8 {} {0.333963350743 0.177882992595 0.541216842439} O3 15 0.0 1
1 {} {0.933119748343 0.17468676308 0.601570690986} H2 16 0.0 1
8 {} {0.0836452415534 0.176889306908 0.215932761624} O4 17 0.0 1
1 {} {0.182710144992 0.173266148694 0.15585569631} H3 18 0.0 1
14 {} {0.848741019235 0.307663932207 0.564505418972} Si12 19 0.0 1
14 {} {0.849052253062 0.383527884617 0.938993305955} Si13 20 0.0 1
14 {} {0.0988006065155 0.308139582318 0.693768123303} Si14 21 0.0 1
14 {} {0.0994621610281 0.386419369007 0.812290374118} Si15 22 0.0 1
14 {} {0.84947411412 0.537744062133 0.948367802421} Si16 23 0.0 1
14 {} {0.101619686885 0.542305726175 0.822578629211} Si17 24 0.0 1
14 {} {0.850049476271 0.464017635958 0.562728079096} Si18 25 0.0 1
14 {} {0.844973134616 0.228474324191 0.942728894276} Si19 26 0.0 1
14 {} {0.0991795209409 0.465393228272 0.69355786318} Si20 27 0.0 1
14 {} {0.0950821941994 0.22931880031 0.814894007683} Si21 28 0.0 1
8 {} {0.362556358778 0.588585567511 0.0468493488112} O5 29 0.0 1
1 {} {0.262365109469 0.593836824576 0.106258131131} H4 30 0.0 1
8 {} {0.127687480554 0.598589626365 0.752648026111} O6 31 0.0 1
1 {} {0.0301497606301 0.622076472576 0.735449416378} H5 32 0.0 1
8 {} {0.333766514262 0.176927517795 0.0411156275058} O7 33 0.0 1
1 {} {0.93290687551 0.173364646469 0.101187932443} H6 34 0.0 1
8 {} {0.0839646456633 0.178529619387 0.714479332301} O8 35 0.0 1
1 {} {0.183441416071 0.174906753568 0.654563108049} H7 36 0.0 1
14 {} {0.348319975536 0.30705668554 0.0630341135456} Si22 37 0.0 1
14 {} {0.348637621393 0.385407371855 0.444681315284} Si23 38 0.0 1
14 {} {0.598301205978 0.306996055729 0.192914631925} Si24 39 0.0 1
14 {} {0.598889681982 0.383127304936 0.317920317029} Si25 40 0.0 1
14 {} {0.354398297699 0.539796837729 0.433786522207} Si26 41 0.0 1
14 {} {0.605548915829 0.538300015455 0.308324500402} Si27 42 0.0 1
14 {} {0.35011175155 0.458225722478 0.0661481042275} Si28 43 0.0 1
14 {} {0.345006978425 0.229102682442 0.442004517872} Si29 44 0.0 1
14 {} {0.60062171753 0.458789415893 0.194031740815} Si30 45 0.0 1
14 {} {0.595068739077 0.228627128574 0.313941601978} Si31 46 0.0 1
8 {} {0.853850024109 0.593764464072 0.526225390761} O9 47 0.0 1
1 {} {0.940577202451 0.622258413281 0.519524585548} H8 48 0.0 1
8 {} {0.614369654335 0.589758141368 0.211251652711} O10 49 0.0 1
1 {} {0.513054637189 0.593952552494 0.152188304594} H9 50 0.0 1
8 {} {0.833787522543 0.178117676854 0.541489679026} O11 51 0.0 1
1 {} {0.433200627946 0.174386309741 0.601338058133} H10 52 0.0 1
8 {} {0.583945153372 0.177019694775 0.215874523966} O12 53 0.0 1
1 {} {0.682938617775 0.173408434724 0.155737995032} H11 54 0.0 1
14 {} {0.34853681298 0.307658459889 0.564189602071} Si32 55 0.0 1
14 {} {0.349369720053 0.383599668569 0.939435527134} Si33 56 0.0 1
14 {} {0.598514054402 0.307912977339 0.69355674337} Si34 57 0.0 1
14 {} {0.598987250398 0.385892390419 0.812282085276} Si35 58 0.0 1
14 {} {0.348936105797 0.536723897761 0.951315335519} Si36 59 0.0 1
14 {} {0.596318667295 0.539887756352 0.82358354814} Si37 60 0.0 1
14 {} {0.349020203431 0.464343933397 0.562775870521} Si38 61 0.0 1
14 {} {0.345047358686 0.228440409472 0.942782711486} Si39 62 0.0 1
14 {} {0.59940585448 0.464512208333 0.692528408404} Si40 63 0.0 1
14 {} {0.595012177026 0.229216403786 0.81480038754} Si41 64 0.0 1
8 {} {0.861619199421 0.589506118415 0.0449462133076} O13 65 0.0 1
1 {} {0.761749393956 0.594232004884 0.105119295313} H12 66 0.0 1
8 {} {0.595486346507 0.594844801474 0.743501956578} O14 67 0.0 1
14 {} {0.601876055806 0.660254111896 0.739297002997} Si42 68 0.0 1
8 {} {0.833884943763 0.176967466586 0.0410496870026} O15 69 0.0 1
1 {} {0.432822581233 0.173343392021 0.101213349625} H13 70 0.0 1
8 {} {0.583867443966 0.17833735353 0.714691588902} O16 71 0.0 1
1 {} {0.683264113355 0.174821412183 0.654674162008} H14 72 0.0 1
7 {} {0.467489087593 0.684751725383 0.631731566051} N 73 0.0 1
1 {} {0.435908149001 0.74604634893 0.654857377384} H16 74 0.0 1
9 {} {0.805089508212 0.674661904097 0.720506441428} F4 75 0.0 1
9 {} {0.361607967526 0.679152349047 0.385413095096} F5 76 0.0 1
9 {} {0.557300473524 0.680244867558 0.876597958379} F3 77 0.0 1
9 {} {0.12951299842 0.668605694809 0.549412872926} F1 78 0.0 1
9 {} {0.413976182279 0.78352797696 0.678816745955} F2 79 0.0 1
9 {} {0.596096384388 0.745661750506 0.509649116145} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end