iterations/neb0_image06_iter6.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 {} {0.848920285612 0.307561429746 0.0627368316908} Si1 1 0.0 1
14 {} {0.849488420198 0.385264578005 0.444372161905} Si2 2 0.0 1
14 {} {0.0988077846767 0.307359891333 0.192609813637} Si3 3 0.0 1
14 {} {0.0991271965805 0.383379856347 0.317778647649} Si4 4 0.0 1
14 {} {0.858094746173 0.542038611971 0.437486952103} Si5 5 0.0 1
14 {} {0.103053690912 0.537461024467 0.306094711419} Si6 6 0.0 1
14 {} {0.847602646839 0.458781344579 0.0662137748025} Si7 7 0.0 1
14 {} {0.84528298961 0.229665805039 0.442115276717} Si8 8 0.0 1
14 {} {0.0991919628395 0.458472824516 0.192271616748} Si9 9 0.0 1
14 {} {0.0951296160438 0.22892860323 0.313897933074} Si10 10 0.0 1
8 {} {0.335356435162 0.591213338839 0.526824455371} O1 11 0.0 1
14 {} {0.343532622004 0.655678947457 0.521733449261} Si11 12 0.0 1
8 {} {0.112666202366 0.589667949493 0.20995020253} O2 13 0.0 1
1 {} {0.012609027041 0.59394561918 0.149995033095} H1 14 0.0 1
8 {} {0.334257574021 0.177935275175 0.540729064573} O3 15 0.0 1
1 {} {0.933290889621 0.175071676327 0.601331262368} H2 16 0.0 1
8 {} {0.0840420396224 0.177215231926 0.21598944079} O4 17 0.0 1
1 {} {0.18301616301 0.173681519664 0.155836518176} H3 18 0.0 1
14 {} {0.849334390183 0.307995345256 0.564822734956} Si12 19 0.0 1
14 {} {0.849323102603 0.384191133634 0.938919845683} Si13 20 0.0 1
14 {} {0.0990729381835 0.308899694111 0.694221963747} Si14 21 0.0 1
14 {} {0.100113498171 0.387334914517 0.812800110614} Si15 22 0.0 1
14 {} {0.851843738872 0.537257460096 0.949846513387} Si16 23 0.0 1
14 {} {0.101777442091 0.541424001675 0.822147029046} Si17 24 0.0 1
14 {} {0.85093610192 0.464256150788 0.561141258744} Si18 25 0.0 1
14 {} {0.845273886512 0.228906141782 0.942566784298} Si19 26 0.0 1
14 {} {0.100454551629 0.465691617126 0.691200066979} Si20 27 0.0 1
14 {} {0.0953985661212 0.229977490536 0.815007839118} Si21 28 0.0 1
8 {} {0.362575700155 0.589354116909 0.0466073609706} O5 29 0.0 1
1 {} {0.262588723534 0.593824310247 0.106739483196} H4 30 0.0 1
8 {} {0.114153014043 0.598477526602 0.771756998791} O6 31 0.0 1
1 {} {0.0706781994039 0.628147301076 0.712922478814} H5 32 0.0 1
8 {} {0.334238163595 0.177385573159 0.0410685576876} O7 33 0.0 1
1 {} {0.933245900475 0.173843441896 0.101178107556} H6 34 0.0 1
8 {} {0.0844418418442 0.179298303415 0.714252296804} O8 35 0.0 1
1 {} {0.183868417467 0.175611841549 0.654351824588} H7 36 0.0 1
14 {} {0.348906850036 0.307571527346 0.0628563882359} Si22 37 0.0 1
14 {} {0.349695143239 0.384693288821 0.443710452006} Si23 38 0.0 1
14 {} {0.598989379662 0.307698755046 0.192544278308} Si24 39 0.0 1
14 {} {0.599939076029 0.383802389515 0.317789254492} Si25 40 0.0 1
14 {} {0.351426854721 0.539064949532 0.434063678985} Si26 41 0.0 1
14 {} {0.605969602549 0.540947116999 0.311851559212} Si27 42 0.0 1
14 {} {0.352439695959 0.458569565847 0.0678929078474} Si28 43 0.0 1
14 {} {0.3450653671 0.229365509599 0.442013823388} Si29 44 0.0 1
14 {} {0.601232771026 0.460531588397 0.197839440816} Si30 45 0.0 1
14 {} {0.59520636714 0.229229348513 0.313970845869} Si31 46 0.0 1
8 {} {0.862436159704 0.592965459841 0.532352653473} O9 47 0.0 1
1 {} {0.949049154031 0.621348678448 0.530250581167} H8 48 0.0 1
8 {} {0.616620362982 0.590400519968 0.208599504834} O10 49 0.0 1
1 {} {0.514299228007 0.59472137125 0.150512788734} H9 50 0.0 1
8 {} {0.834090456726 0.178349140167 0.541134908756} O11 51 0.0 1
1 {} {0.433279062195 0.174613561289 0.601019823292} H10 52 0.0 1
8 {} {0.584414290195 0.177568983536 0.215890252006} O12 53 0.0 1
1 {} {0.683365902004 0.174001348827 0.155710876721} H11 54 0.0 1
14 {} {0.348593676895 0.307625633179 0.564694756494} Si32 55 0.0 1
14 {} {0.350488004081 0.38427634405 0.939400437358} Si33 56 0.0 1
14 {} {0.598882178667 0.30829994045 0.693373131935} Si34 57 0.0 1
14 {} {0.599843766199 0.386325823123 0.812150462774} Si35 58 0.0 1
14 {} {0.351812341244 0.536907072301 0.951972848056} Si36 59 0.0 1
14 {} {0.599583269551 0.540470233112 0.821195368637} Si37 60 0.0 1
14 {} {0.350648533838 0.463117705721 0.561685396078} Si38 61 0.0 1
14 {} {0.345352089257 0.228921545841 0.942711864838} Si39 62 0.0 1
14 {} {0.6008394999 0.464559566731 0.691091034122} Si40 63 0.0 1
14 {} {0.595257302561 0.229662469007 0.81485411132} Si41 64 0.0 1
8 {} {0.861996089979 0.589931844336 0.0440225680858} O13 65 0.0 1
1 {} {0.762926080647 0.593861833353 0.105293565258} H12 66 0.0 1
8 {} {0.593628308802 0.596454980563 0.742310794853} O14 67 0.0 1
14 {} {0.599732872763 0.660608597678 0.742675178551} Si42 68 0.0 1
8 {} {0.834322642651 0.17737992763 0.0409523451623} O15 69 0.0 1
1 {} {0.43326264958 0.1738872849 0.101205992345} H13 70 0.0 1
8 {} {0.584199555752 0.178826583269 0.714552329213} O16 71 0.0 1
1 {} {0.683513965797 0.175377577998 0.654471942447} H14 72 0.0 1
7 {} {0.460377459005 0.686798554479 0.634626176974} N 73 0.0 1
1 {} {0.446153371178 0.74484363163 0.645675452118} H16 74 0.0 1
9 {} {0.796036748153 0.677693724605 0.721427873435} F4 75 0.0 1
9 {} {0.317990107731 0.681567220523 0.389490780693} F5 76 0.0 1
9 {} {0.547623829681 0.680535669304 0.876418998163} F3 77 0.0 1
9 {} {0.143154122483 0.665644411415 0.568890723458} F1 78 0.0 1
9 {} {0.43264958042 0.789632299111 0.663292893501} F2 79 0.0 1
9 {} {0.557960443271 0.71058084199 0.496291885162} 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
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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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end