iterations/neb0_image08_iter65.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 {} {0.849442277758 0.307660676827 0.0628945507409} Si1 1 0.0 1
14 {} {0.849820808402 0.385198261034 0.444591400275} Si2 2 0.0 1
14 {} {0.0994821356578 0.307447615975 0.192932522676} Si3 3 0.0 1
14 {} {0.0998156963594 0.38349065833 0.318363749475} Si4 4 0.0 1
14 {} {0.859887449905 0.541810890782 0.438808095963} Si5 5 0.0 1
14 {} {0.105621098481 0.538352225919 0.306321206835} Si6 6 0.0 1
14 {} {0.851020163019 0.458655607344 0.0657519420896} Si7 7 0.0 1
14 {} {0.845575192786 0.229723364881 0.442244380156} Si8 8 0.0 1
14 {} {0.100626171845 0.458823264796 0.194267292626} Si9 9 0.0 1
14 {} {0.0954649265641 0.228979569912 0.313816383964} Si10 10 0.0 1
8 {} {0.361711787958 0.595126665981 0.518227761461} O1 11 0.0 1
14 {} {0.353419839108 0.662033790846 0.516514709341} Si11 12 0.0 1
8 {} {0.111928590235 0.589613942657 0.209002426158} O2 13 0.0 1
1 {} {0.0113393495461 0.593703429912 0.14937710256} H1 14 0.0 1
8 {} {0.334644084858 0.178436257717 0.540711597971} O3 15 0.0 1
1 {} {0.933560030478 0.175088665912 0.601172831732} H2 16 0.0 1
8 {} {0.084358165111 0.177275502849 0.215977122549} O4 17 0.0 1
1 {} {0.183317783086 0.173705963303 0.155796454318} H3 18 0.0 1
14 {} {0.84971078207 0.307975941904 0.564997166637} Si12 19 0.0 1
14 {} {0.850265261599 0.384190454234 0.938560288162} Si13 20 0.0 1
14 {} {0.0998616569389 0.30923263641 0.694133345662} Si14 21 0.0 1
14 {} {0.100406281731 0.387808847687 0.812079101199} Si15 22 0.0 1
14 {} {0.850728761041 0.537460502527 0.951013595823} Si16 23 0.0 1
14 {} {0.102337382825 0.542994109456 0.823267335534} Si17 24 0.0 1
14 {} {0.850868764276 0.464115818469 0.561606794395} Si18 25 0.0 1
14 {} {0.845649965187 0.228993549201 0.942648677576} Si19 26 0.0 1
14 {} {0.100515345513 0.466770384911 0.691898941101} Si20 27 0.0 1
14 {} {0.0958676180363 0.230192727342 0.814794263147} Si21 28 0.0 1
8 {} {0.364226968778 0.588827591047 0.0474197326513} O5 29 0.0 1
1 {} {0.263307206095 0.594220262161 0.106323036528} H4 30 0.0 1
8 {} {0.125541966592 0.60332421007 0.777061272438} O6 31 0.0 1
1 {} {0.0910999040259 0.623827940987 0.7035576132} H5 32 0.0 1
8 {} {0.334466685999 0.177436326376 0.0410864486127} O7 33 0.0 1
1 {} {0.933552481271 0.173826886255 0.101030992393} H6 34 0.0 1
8 {} {0.0846418726479 0.179516776943 0.714095742132} O8 35 0.0 1
1 {} {0.184147148022 0.175745773585 0.654286193258} H7 36 0.0 1
14 {} {0.349202049751 0.307575062925 0.0628064738744} Si22 37 0.0 1
14 {} {0.349527289627 0.38610307701 0.444777933885} Si23 38 0.0 1
14 {} {0.599121293531 0.30782031697 0.19292864978} Si24 39 0.0 1
14 {} {0.599690638323 0.383877893185 0.318618090589} Si25 40 0.0 1
14 {} {0.357283980188 0.542402628654 0.434912637435} Si26 41 0.0 1
14 {} {0.609936817469 0.539510856994 0.307996038875} Si27 42 0.0 1
14 {} {0.352123293529 0.458315251451 0.0679808858878} Si28 43 0.0 1
14 {} {0.345422582063 0.229862014831 0.442085766279} Si29 44 0.0 1
14 {} {0.603225181136 0.459516859244 0.19528956303} Si30 45 0.0 1
14 {} {0.595509071635 0.229299013477 0.31389061373} Si31 46 0.0 1
8 {} {0.870084726542 0.591402754042 0.535829778597} O9 47 0.0 1
1 {} {0.942302985536 0.623084272418 0.521991782145} H8 48 0.0 1
8 {} {0.616265204276 0.59086704067 0.210864786972} O10 49 0.0 1
1 {} {0.514046422651 0.595032238783 0.152585911037} H9 50 0.0 1
8 {} {0.834397116683 0.178319160156 0.540931832169} O11 51 0.0 1
1 {} {0.433829729438 0.174786077938 0.600750860659} H10 52 0.0 1
8 {} {0.584657047455 0.177658724027 0.215839953706} O12 53 0.0 1
1 {} {0.683653195623 0.174081403334 0.155683207551} H11 54 0.0 1
14 {} {0.349129256608 0.308436452595 0.564201284811} Si32 55 0.0 1
14 {} {0.349996282214 0.384220955296 0.939367428169} Si33 56 0.0 1
14 {} {0.599014247384 0.308447967339 0.693545772573} Si34 57 0.0 1
14 {} {0.599743589872 0.386534940767 0.812390889249} Si35 58 0.0 1
14 {} {0.351733779921 0.53661168511 0.953499242013} Si36 59 0.0 1
14 {} {0.599053865602 0.540807532364 0.821626819766} Si37 60 0.0 1
14 {} {0.350364363297 0.465193570295 0.561451416055} Si38 61 0.0 1
14 {} {0.345767706997 0.228949295915 0.942764715913} Si39 62 0.0 1
14 {} {0.600199386221 0.464851123732 0.691672546578} Si40 63 0.0 1
14 {} {0.595551277252 0.229695469306 0.814598942365} Si41 64 0.0 1
8 {} {0.860904959936 0.589809114244 0.0448582472901} O13 65 0.0 1
1 {} {0.761278109447 0.594689877748 0.105453540917} H12 66 0.0 1
8 {} {0.594630905174 0.596382906816 0.746189787264} O14 67 0.0 1
14 {} {0.588472515741 0.661868102635 0.747835642706} Si42 68 0.0 1
8 {} {0.834573982737 0.177433410059 0.0408773509547} O15 69 0.0 1
1 {} {0.433497893985 0.173934693 0.101233296146} H13 70 0.0 1
8 {} {0.584610990768 0.178815650413 0.714473846752} O16 71 0.0 1
1 {} {0.683929444913 0.175309642583 0.654407248178} H14 72 0.0 1
7 {} {0.436122952143 0.68821926997 0.653208738717} N 73 0.0 1
1 {} {0.432219817493 0.753445113099 0.660494752159} H16 74 0.0 1
9 {} {0.782990992257 0.680255249576 0.716761949974} F4 75 0.0 1
9 {} {0.275191511728 0.681412571144 0.384630929452} F5 76 0.0 1
9 {} {0.551966655746 0.67823991282 0.887957293303} F3 77 0.0 1
9 {} {0.14020149149 0.662519042498 0.574200393447} F1 78 0.0 1
9 {} {0.436086122106 0.792636986266 0.659116242642} F2 79 0.0 1
9 {} {0.56030039502 0.674612035126 0.46503619433} F6 80 0.0 1
@end
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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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@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 {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end