iterations/neb0_image08_iter2.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 {} {0.849377761183 0.307931219373 0.0623598028693} Si1 1 0.0 1
14 {} {0.850062864253 0.385353004671 0.444247782444} Si2 2 0.0 1
14 {} {0.0992960834548 0.30763866105 0.192421438962} Si3 3 0.0 1
14 {} {0.0996065690728 0.383568049809 0.317658750208} Si4 4 0.0 1
14 {} {0.859789744645 0.543006551138 0.439599223324} Si5 5 0.0 1
14 {} {0.103021666305 0.537688414587 0.304715617829} Si6 6 0.0 1
14 {} {0.846951940688 0.459111869849 0.0666090133408} Si7 7 0.0 1
14 {} {0.845770002154 0.230015119513 0.442238728588} Si8 8 0.0 1
14 {} {0.0992246219464 0.458619749697 0.191978521344} Si9 9 0.0 1
14 {} {0.095531390078 0.229234777849 0.313672305686} Si10 10 0.0 1
8 {} {0.321561133735 0.589182976509 0.530104950254} O1 11 0.0 1
14 {} {0.348633627047 0.655176982846 0.518542346142} Si11 12 0.0 1
8 {} {0.112997854319 0.589659374687 0.208763440125} O2 13 0.0 1
1 {} {0.0130160508718 0.59431352205 0.148957809354} H1 14 0.0 1
8 {} {0.334676173452 0.178059512351 0.540352276081} O3 15 0.0 1
1 {} {0.933588507097 0.175301024417 0.601032127972} H2 16 0.0 1
8 {} {0.0844206337159 0.177480126852 0.21596596772} O4 17 0.0 1
1 {} {0.18337756078 0.173938112847 0.155819195046} H3 18 0.0 1
14 {} {0.850055757525 0.308279245748 0.565014913709} Si12 19 0.0 1
14 {} {0.84945079827 0.384667801948 0.938907922192} Si13 20 0.0 1
14 {} {0.0996444580095 0.309528188244 0.69476786441} Si14 21 0.0 1
14 {} {0.100604934245 0.388170482858 0.81308846428} Si15 22 0.0 1
14 {} {0.85266269481 0.537646281075 0.950700767591} Si16 23 0.0 1
14 {} {0.103824459145 0.543035174461 0.820315835945} Si17 24 0.0 1
14 {} {0.851444922168 0.464445135181 0.56036187898} Si18 25 0.0 1
14 {} {0.845742850137 0.229252259722 0.94251852511} Si19 26 0.0 1
14 {} {0.101203889611 0.466385609035 0.690551833535} Si20 27 0.0 1
14 {} {0.0959356224059 0.230451637111 0.814931347486} Si21 28 0.0 1
8 {} {0.363277376245 0.589565347833 0.0466460664046} O5 29 0.0 1
1 {} {0.263213166621 0.594121144413 0.10703614535} H4 30 0.0 1
8 {} {0.109129589373 0.602960576978 0.77468370012} O6 31 0.0 1
1 {} {0.0982672499293 0.626121877284 0.712252787762} H5 32 0.0 1
8 {} {0.334724262463 0.177776384606 0.0410437214693} O7 33 0.0 1
1 {} {0.933672167179 0.174138118112 0.10105069789} H6 34 0.0 1
8 {} {0.0849188786663 0.179881081905 0.713959521944} O8 35 0.0 1
1 {} {0.184373244537 0.176065523151 0.654128018636} H7 36 0.0 1
14 {} {0.349461702145 0.307963361751 0.062517062385} Si22 37 0.0 1
14 {} {0.350204195743 0.384644991907 0.443506802483} Si23 38 0.0 1
14 {} {0.599517674642 0.3081651653 0.192455246042} Si24 39 0.0 1
14 {} {0.600544059533 0.384215631448 0.317789879556} Si25 40 0.0 1
14 {} {0.349665665452 0.539939201796 0.436146289767} Si26 41 0.0 1
14 {} {0.606018483754 0.542950067133 0.313510137453} Si27 42 0.0 1
14 {} {0.354043872058 0.458858102756 0.06881659316} Si28 43 0.0 1
14 {} {0.345361304295 0.229634359092 0.442131305818} Si29 44 0.0 1
14 {} {0.602037199149 0.461643734004 0.20002529108} Si30 45 0.0 1
14 {} {0.595598237057 0.229730871824 0.313889262721} Si31 46 0.0 1
8 {} {0.871273919203 0.591527663058 0.538037047643} O9 47 0.0 1
1 {} {0.95259863675 0.62143422624 0.535144835314} H8 48 0.0 1
8 {} {0.617886982923 0.590903185911 0.207824574791} O10 49 0.0 1
1 {} {0.51522752015 0.595542691281 0.150398677458} H9 50 0.0 1
8 {} {0.834428974759 0.178577149409 0.540832723438} O11 51 0.0 1
1 {} {0.433621518459 0.174726757963 0.6006639937} H10 52 0.0 1
8 {} {0.584861403672 0.178060918322 0.215906419376} O12 53 0.0 1
1 {} {0.683838173552 0.174437913942 0.155786123534} H11 54 0.0 1
14 {} {0.348917307132 0.307800404695 0.564773682294} Si32 55 0.0 1
14 {} {0.351345071284 0.384803113024 0.939524679608} Si33 56 0.0 1
14 {} {0.599345935148 0.308685816187 0.69349860481} Si34 57 0.0 1
14 {} {0.600299043761 0.386794947073 0.811908174817} Si35 58 0.0 1
14 {} {0.353831266989 0.537163592454 0.953401107589} Si36 59 0.0 1
14 {} {0.60053399386 0.541470783099 0.818906159953} Si37 60 0.0 1
14 {} {0.351180593683 0.463095081589 0.560758667593} Si38 61 0.0 1
14 {} {0.345908391292 0.229288877491 0.942701462528} Si39 62 0.0 1
14 {} {0.601353730939 0.464952300356 0.690541555097} Si40 63 0.0 1
14 {} {0.595761851001 0.23000755436 0.814668830971} Si41 64 0.0 1
8 {} {0.862030744374 0.59019368914 0.0436515404925} O13 65 0.0 1
1 {} {0.763103655139 0.594208740512 0.105683688645} H12 66 0.0 1
8 {} {0.59520148666 0.596845597303 0.742850841579} O14 67 0.0 1
14 {} {0.59318551789 0.662369642536 0.740782001424} Si42 68 0.0 1
8 {} {0.8347292644 0.177748365417 0.040884656486} O15 69 0.0 1
1 {} {0.433732205486 0.174261918829 0.101177914277} H13 70 0.0 1
8 {} {0.584607150997 0.179205063985 0.714361989295} O16 71 0.0 1
1 {} {0.683904618145 0.175698045857 0.654300015017} H14 72 0.0 1
7 {} {0.457289329362 0.687077365231 0.634010437075} N 73 0.0 1
1 {} {0.443647552233 0.74835108374 0.645489785221} H16 74 0.0 1
9 {} {0.791743489778 0.67988257266 0.72195757907} F4 75 0.0 1
9 {} {0.290147832393 0.682200049909 0.396405227548} F5 76 0.0 1
9 {} {0.542444198416 0.680270039126 0.877434736039} F3 77 0.0 1
9 {} {0.141794902125 0.663725888453 0.581350165166} F1 78 0.0 1
9 {} {0.435165767815 0.792037602537 0.663246703786} F2 79 0.0 1
9 {} {0.545597750145 0.675569261581 0.467599547985} 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
Order 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