iterations/neb0_image04_iter28.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 {} {0.848352172926 0.307136540255 0.0629241113589} Si1 1 0.0 1
14 {} {0.848714271615 0.385133674477 0.444571121646} Si2 2 0.0 1
14 {} {0.0982833654223 0.307004370483 0.192991517653} Si3 3 0.0 1
14 {} {0.0984600248219 0.383150978819 0.317867875227} Si4 4 0.0 1
14 {} {0.855780637294 0.541393487813 0.436700225478} Si5 5 0.0 1
14 {} {0.103504396792 0.537379587639 0.307215103002} Si6 6 0.0 1
14 {} {0.84851208155 0.45829657287 0.0656187064598} Si7 7 0.0 1
14 {} {0.844905942849 0.229316426256 0.442176637378} Si8 8 0.0 1
14 {} {0.099267080548 0.458325155337 0.192723431013} Si9 9 0.0 1
14 {} {0.0948025297567 0.228573206701 0.313939370771} Si10 10 0.0 1
8 {} {0.357672283662 0.594502854902 0.518407832959} O1 11 0.0 1
14 {} {0.334912609392 0.658828880109 0.527029381874} Si11 12 0.0 1
8 {} {0.111876373909 0.589516209343 0.211466442122} O2 13 0.0 1
1 {} {0.0121595453311 0.593573413815 0.151212105536} H1 14 0.0 1
8 {} {0.33386699603 0.177847599863 0.541175177802} O3 15 0.0 1
1 {} {0.933047566087 0.174758126563 0.601597290069} H2 16 0.0 1
8 {} {0.0835936186017 0.176938526073 0.215928419993} O4 17 0.0 1
1 {} {0.182693241694 0.173340115096 0.155860739678} H3 18 0.0 1
14 {} {0.848711566879 0.307670842187 0.564499352265} Si12 19 0.0 1
14 {} {0.849113823297 0.383669685968 0.939008353919} Si13 20 0.0 1
14 {} {0.0986028019301 0.308122407225 0.693903237377} Si14 21 0.0 1
14 {} {0.0994506101343 0.386202491766 0.812587522993} Si15 22 0.0 1
14 {} {0.848809491635 0.537122001836 0.949452992452} Si16 23 0.0 1
14 {} {0.0991088079386 0.542037243115 0.822767242993} Si17 24 0.0 1
14 {} {0.850062689402 0.464020374857 0.561723411055} Si18 25 0.0 1
14 {} {0.844970514497 0.228521590097 0.942702628042} Si19 26 0.0 1
14 {} {0.0990826342484 0.464941369045 0.692741029314} Si20 27 0.0 1
14 {} {0.0950038733283 0.229418179873 0.814840753235} Si21 28 0.0 1
8 {} {0.362368780634 0.58872841412 0.046456236792} O5 29 0.0 1
1 {} {0.262214499904 0.593603721406 0.106080609877} H4 30 0.0 1
8 {} {0.128220022933 0.598900587294 0.754857338983} O6 31 0.0 1
1 {} {0.0359841843384 0.623525141336 0.730100223116} H5 32 0.0 1
8 {} {0.333696519021 0.176981394951 0.0411249243385} O7 33 0.0 1
1 {} {0.932867657637 0.173445195449 0.101238890925} H6 34 0.0 1
8 {} {0.0838975031742 0.178636674436 0.714480225744} O8 35 0.0 1
1 {} {0.183390049156 0.175030097945 0.654591409576} H7 36 0.0 1
14 {} {0.348329422858 0.307102021714 0.0629768586492} Si22 37 0.0 1
14 {} {0.349070731941 0.384868414059 0.44405627631} Si23 38 0.0 1
14 {} {0.598379493091 0.307155560039 0.192945951274} Si24 39 0.0 1
14 {} {0.599268329972 0.383205980304 0.317903410803} Si25 40 0.0 1
14 {} {0.354289273533 0.54074612081 0.435197960785} Si26 41 0.0 1
14 {} {0.605945696757 0.538506523933 0.308664918548} Si27 42 0.0 1
14 {} {0.350736401288 0.458303469846 0.0666559229697} Si28 43 0.0 1
14 {} {0.344909148509 0.229076522984 0.442046575806} Si29 44 0.0 1
14 {} {0.600549131659 0.45891868033 0.194839717016} Si30 45 0.0 1
14 {} {0.594926649392 0.228697135249 0.313883178715} Si31 46 0.0 1
8 {} {0.852557860044 0.594184690168 0.525908539148} O9 47 0.0 1
1 {} {0.943910806369 0.621459546239 0.52220862566} H8 48 0.0 1
8 {} {0.614174158058 0.589762796216 0.21100343977} O10 49 0.0 1
1 {} {0.513459274515 0.593871133978 0.15136682376} H9 50 0.0 1
8 {} {0.833739049785 0.178147962008 0.541475409418} O11 51 0.0 1
1 {} {0.433060026441 0.174428988588 0.601352227184} H10 52 0.0 1
8 {} {0.583905048405 0.177073220978 0.215842083191} O12 53 0.0 1
1 {} {0.682915407838 0.17347210038 0.15568591916} H11 54 0.0 1
14 {} {0.348351203369 0.307436665476 0.564377615683} Si32 55 0.0 1
14 {} {0.349547121446 0.383742307186 0.939511065174} Si33 56 0.0 1
14 {} {0.598496199896 0.307868228777 0.693489445142} Si34 57 0.0 1
14 {} {0.599281019962 0.385838201003 0.81225625688} Si35 58 0.0 1
14 {} {0.348524778623 0.536718784975 0.950910331127} Si36 59 0.0 1
14 {} {0.596927281317 0.540358405554 0.822468549781} Si37 60 0.0 1
14 {} {0.349754121538 0.463595201166 0.562616082372} Si38 61 0.0 1
14 {} {0.344913046363 0.228501026366 0.9428071807} Si39 62 0.0 1
14 {} {0.600222162097 0.464304578299 0.692487338999} Si40 63 0.0 1
14 {} {0.594904427771 0.229266145736 0.814828523734} Si41 64 0.0 1
8 {} {0.86194029207 0.589368726883 0.0444465527693} O13 65 0.0 1
1 {} {0.762540310593 0.593834928099 0.104801338714} H12 66 0.0 1
8 {} {0.593702174051 0.595483336411 0.743320806655} O14 67 0.0 1
14 {} {0.60038973291 0.660922277117 0.739285848194} Si42 68 0.0 1
8 {} {0.833853891396 0.177021806536 0.0410684996238} O15 69 0.0 1
1 {} {0.432794494549 0.173417347451 0.101209934117} H13 70 0.0 1
8 {} {0.583757684099 0.178404076712 0.714683965575} O16 71 0.0 1
1 {} {0.683182374223 0.174933861616 0.654677479867} H14 72 0.0 1
7 {} {0.463412392278 0.684230742015 0.634099965199} N 73 0.0 1
1 {} {0.440021738759 0.743175972335 0.65134387332} H16 74 0.0 1
9 {} {0.803313170192 0.674876808657 0.721130544441} F4 75 0.0 1
9 {} {0.361008195084 0.678218856439 0.388332724835} F5 76 0.0 1
9 {} {0.555223420135 0.680280128947 0.876148643666} F3 77 0.0 1
9 {} {0.129555562518 0.668435916253 0.555140625567} F1 78 0.0 1
9 {} {0.420534438488 0.782698492992 0.673163875276} F2 79 0.0 1
9 {} {0.589804770938 0.746927477607 0.50906854487} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
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