./iterations/neb0_image06_iter24.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 {} {0.848959168079 0.307548309119 0.0629697956953} Si1 1 0.0 1
14 {} {0.849479355591 0.385207570824 0.444477159649} Si2 2 0.0 1
14 {} {0.0988610549324 0.307292149453 0.192478733425} Si3 3 0.0 1
14 {} {0.098812952924 0.383429396807 0.317595094535} Si4 4 0.0 1
14 {} {0.857764249597 0.541756470397 0.437123403251} Si5 5 0.0 1
14 {} {0.102780549374 0.537490266348 0.306551992964} Si6 6 0.0 1
14 {} {0.847445590151 0.458908605227 0.0664316794987} Si7 7 0.0 1
14 {} {0.845306149121 0.229659024908 0.442017968611} Si8 8 0.0 1
14 {} {0.0993621816123 0.458500778324 0.191738615562} Si9 9 0.0 1
14 {} {0.0951235400686 0.228897870388 0.313996858771} Si10 10 0.0 1
8 {} {0.358429981097 0.595101316674 0.516631651312} O1 11 0.0 1
14 {} {0.321187543267 0.658110700207 0.521893298967} Si11 12 0.0 1
8 {} {0.111883502997 0.589817408384 0.210910618589} O2 13 0.0 1
1 {} {0.0127086700599 0.59358463078 0.150156710081} H1 14 0.0 1
8 {} {0.334326864795 0.177964715337 0.540718968749} O3 15 0.0 1
1 {} {0.933331109468 0.175113644634 0.601318998176} H2 16 0.0 1
8 {} {0.0839989649724 0.177149951785 0.215989187625} O4 17 0.0 1
1 {} {0.183048681006 0.173710714511 0.155842356528} H3 18 0.0 1
14 {} {0.849364465547 0.307929768516 0.564969212494} Si12 19 0.0 1
14 {} {0.849301962729 0.38427663154 0.939234374041} Si13 20 0.0 1
14 {} {0.0990902556712 0.30877508197 0.69403216313} Si14 21 0.0 1
14 {} {0.0999558753423 0.387028339152 0.812791158273} Si15 22 0.0 1
14 {} {0.849025524117 0.537184003745 0.948722202017} Si16 23 0.0 1
14 {} {0.0997239024707 0.542928136992 0.82460211898} Si17 24 0.0 1
14 {} {0.850805723366 0.46404556567 0.561651281909} Si18 25 0.0 1
14 {} {0.845375334938 0.228886960525 0.942483671751} Si19 26 0.0 1
14 {} {0.0997084678859 0.465045568557 0.690677863421} Si20 27 0.0 1
14 {} {0.0954699403412 0.229948946349 0.8149884895} Si21 28 0.0 1
8 {} {0.363697766117 0.589047058694 0.0462913019997} O5 29 0.0 1
1 {} {0.263106312372 0.593585337268 0.105567075519} H4 30 0.0 1
8 {} {0.130603118365 0.602188581625 0.771549674563} O6 31 0.0 1
1 {} {0.061462729549 0.623721812441 0.715706924486} H5 32 0.0 1
8 {} {0.334152122957 0.177277485059 0.0410508348843} O7 33 0.0 1
1 {} {0.933268941379 0.173848406435 0.101128713107} H6 34 0.0 1
8 {} {0.0843506721062 0.179190627268 0.714238553584} O8 35 0.0 1
1 {} {0.183867352922 0.17560878953 0.654380218532} H7 36 0.0 1
14 {} {0.349008236195 0.307533697573 0.063084091683} Si22 37 0.0 1
14 {} {0.349518136334 0.384857508272 0.443606255285} Si23 38 0.0 1
14 {} {0.599027534456 0.307712017226 0.192490812251} Si24 39 0.0 1
14 {} {0.600042475945 0.383721518809 0.318111929853} Si25 40 0.0 1
14 {} {0.353270451687 0.540021780016 0.432731267438} Si26 41 0.0 1
14 {} {0.607172398483 0.539443430966 0.309936731815} Si27 42 0.0 1
14 {} {0.352507267316 0.458879230638 0.0679758762912} Si28 43 0.0 1
14 {} {0.345163119507 0.229387731822 0.441826171751} Si29 44 0.0 1
14 {} {0.601193281036 0.459785086173 0.196401860481} Si30 45 0.0 1
14 {} {0.595286462416 0.229228572752 0.31406788707} Si31 46 0.0 1
8 {} {0.858317987036 0.593099034874 0.532218779668} O9 47 0.0 1
1 {} {0.946561740272 0.6209323154 0.525014000361} H8 48 0.0 1
8 {} {0.613473519866 0.591074316751 0.212373100255} O10 49 0.0 1
1 {} {0.514205842481 0.594139112457 0.151012302677} H9 50 0.0 1
8 {} {0.834111288012 0.178305007924 0.541090852305} O11 51 0.0 1
1 {} {0.433407335485 0.174668185483 0.600991001405} H10 52 0.0 1
8 {} {0.584395082811 0.177527769251 0.215923282503} O12 53 0.0 1
1 {} {0.683371044817 0.17402459051 0.155729949166} H11 54 0.0 1
14 {} {0.348678018748 0.307676642672 0.564865721213} Si32 55 0.0 1
14 {} {0.35027846992 0.384357290858 0.939820704687} Si33 56 0.0 1
14 {} {0.598973723074 0.308263843245 0.693286009335} Si34 57 0.0 1
14 {} {0.599682170859 0.386350624875 0.812158819529} Si35 58 0.0 1
14 {} {0.350209074235 0.536903115954 0.950478245572} Si36 59 0.0 1
14 {} {0.598492873248 0.539609815026 0.825398628322} Si37 60 0.0 1
14 {} {0.350665727045 0.463425988347 0.5630363981} Si38 61 0.0 1
14 {} {0.345388318206 0.228883852635 0.942652158068} Si39 62 0.0 1
14 {} {0.601100541671 0.464742353615 0.691341013409} Si40 63 0.0 1
14 {} {0.595313614079 0.229608887314 0.814905642559} Si41 64 0.0 1
8 {} {0.862436933461 0.589717245291 0.0437038176119} O13 65 0.0 1
1 {} {0.763429441184 0.593770624297 0.104250009653} H12 66 0.0 1
8 {} {0.592733035454 0.595338185888 0.743241303271} O14 67 0.0 1
14 {} {0.605465888311 0.659353942238 0.742795030254} Si42 68 0.0 1
8 {} {0.83426504798 0.177302596732 0.0409324503081} O15 69 0.0 1
1 {} {0.433223448505 0.173908037696 0.101204318614} H13 70 0.0 1
8 {} {0.584189162811 0.178711328128 0.714548357658} O16 71 0.0 1
1 {} {0.683571216694 0.175365469327 0.654483148552} H14 72 0.0 1
7 {} {0.465718997473 0.684931462286 0.628238186408} N 73 0.0 1
1 {} {0.435811172012 0.750594578366 0.65255504283} H16 74 0.0 1
9 {} {0.800998754448 0.679130419699 0.71929037909} F4 75 0.0 1
9 {} {0.314636270676 0.675960256743 0.381868161252} F5 76 0.0 1
9 {} {0.54558843301 0.681171799056 0.874759418316} F3 77 0.0 1
9 {} {0.121343998586 0.668461733301 0.5739450786} F1 78 0.0 1
9 {} {0.433284509281 0.788476801408 0.664138966628} F2 79 0.0 1
9 {} {0.585390054735 0.708315888425 0.508859255074} 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
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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 {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end