./iterations/neb0_image01_iter17.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.84781211335 0.306655533135 0.0634200581006} Si1 1 0.0 1
14 {} {0.848075586033 0.385019298948 0.444727491516} Si2 2 0.0 1
14 {} {0.097643245849 0.306687939806 0.193226367821} Si3 3 0.0 1
14 {} {0.0980039690154 0.382910610131 0.318079073636} Si4 4 0.0 1
14 {} {0.853687288751 0.540673054779 0.434752816219} Si5 5 0.0 1
14 {} {0.103298121281 0.537097013696 0.308519780332} Si6 6 0.0 1
14 {} {0.84915020641 0.45789872826 0.065149505943} Si7 7 0.0 1
14 {} {0.844150051695 0.228835068241 0.441993739442} Si8 8 0.0 1
14 {} {0.0990512273083 0.458106852479 0.193081867517} Si9 9 0.0 1
14 {} {0.0942174257483 0.228198558228 0.314247066788} Si10 10 0.0 1
8 {} {0.363199696138 0.593288202024 0.5184735388} O1 11 0.0 1
14 {} {0.347940046045 0.657656357956 0.520760350936} Si11 12 0.0 1
8 {} {0.111530369692 0.589495735039 0.212911702293} O2 13 0.0 1
1 {} {0.0117758975966 0.59308320128 0.152593543907} H1 14 0.0 1
8 {} {0.333293409057 0.177618320004 0.541594794356} O3 15 0.0 1
1 {} {0.932575280015 0.174525833995 0.602031692745} H2 16 0.0 1
8 {} {0.0831445413453 0.176553289461 0.216060112815} O4 17 0.0 1
1 {} {0.18215320436 0.173082674598 0.155878934492} H3 18 0.0 1
14 {} {0.847640106246 0.307314314292 0.564203859073} Si12 19 0.0 1
14 {} {0.849063764089 0.383025910408 0.93897759623} Si13 20 0.0 1
14 {} {0.097723915019 0.307380034039 0.693134698521} Si14 21 0.0 1
14 {} {0.0989016160794 0.385279218648 0.811962385624} Si15 22 0.0 1
14 {} {0.849395229485 0.536618747631 0.949202412738} Si16 23 0.0 1
14 {} {0.0977748629675 0.540305186317 0.823027966939} Si17 24 0.0 1
14 {} {0.849707551441 0.463848811232 0.562905269707} Si18 25 0.0 1
14 {} {0.844121803488 0.228087846691 0.94279642546} Si19 26 0.0 1
14 {} {0.098686910288 0.463905736295 0.693001118222} Si20 27 0.0 1
14 {} {0.094113889782 0.228861312769 0.815009199671} Si21 28 0.0 1
8 {} {0.360651684856 0.588565379382 0.0459509922584} O5 29 0.0 1
1 {} {0.261143911267 0.593134755465 0.106124753888} H4 30 0.0 1
8 {} {0.111304653724 0.596145537989 0.742622520286} O6 31 0.0 1
1 {} {0.0173081278494 0.62202141489 0.738692155956} H5 32 0.0 1
8 {} {0.333104636347 0.176426589604 0.0410987968808} O7 33 0.0 1
1 {} {0.932235226479 0.173147526803 0.101462898536} H6 34 0.0 1
8 {} {0.0833352259672 0.177860389501 0.715012872961} O8 35 0.0 1
1 {} {0.182657592168 0.174531384821 0.654889783407} H7 36 0.0 1
14 {} {0.347570720908 0.306612559762 0.0634451745565} Si22 37 0.0 1
14 {} {0.348407705923 0.384768819349 0.444382943354} Si23 38 0.0 1
14 {} {0.597673602737 0.306546459965 0.192994830954} Si24 39 0.0 1
14 {} {0.598474329789 0.382764015332 0.317705442194} Si25 40 0.0 1
14 {} {0.35536384935 0.538998438537 0.433224025049} Si26 41 0.0 1
14 {} {0.605368097605 0.536880297501 0.307140022233} Si27 42 0.0 1
14 {} {0.348680915433 0.457816358785 0.0655652626094} Si28 43 0.0 1
14 {} {0.344336721681 0.228738376853 0.441952980792} Si29 44 0.0 1
14 {} {0.599464991485 0.457900636923 0.192540899405} Si30 45 0.0 1
14 {} {0.594269051797 0.228046845665 0.313981265235} Si31 46 0.0 1
8 {} {0.842413027241 0.595778295125 0.516986761508} O9 47 0.0 1
1 {} {0.939756829282 0.620836795718 0.518858581993} H8 48 0.0 1
8 {} {0.6137484862 0.588686083208 0.210169076312} O10 49 0.0 1
1 {} {0.512459460952 0.592803418615 0.151149676289} H9 50 0.0 1
8 {} {0.833295535398 0.177780324292 0.541818828856} O11 51 0.0 1
1 {} {0.432467936486 0.174355971013 0.601862025163} H10 52 0.0 1
8 {} {0.583343721405 0.176366612704 0.215883715395} O12 53 0.0 1
1 {} {0.682243425849 0.172967504665 0.155567204903} H11 54 0.0 1
14 {} {0.347787742824 0.307183094419 0.564251655755} Si32 55 0.0 1
14 {} {0.348431212909 0.382998495555 0.939177169421} Si33 56 0.0 1
14 {} {0.597759027346 0.307378483473 0.693263249676} Si34 57 0.0 1
14 {} {0.598760657062 0.385173282781 0.812582606991} Si35 58 0.0 1
14 {} {0.347478946116 0.53649582233 0.950034617404} Si36 59 0.0 1
14 {} {0.596975679565 0.539068192799 0.824354634028} Si37 60 0.0 1
14 {} {0.349207119316 0.46320325106 0.563740347259} Si38 61 0.0 1
14 {} {0.343965156632 0.228049015325 0.942862550543} Si39 62 0.0 1
14 {} {0.599604667308 0.463567393876 0.692610679862} Si40 63 0.0 1
14 {} {0.59406064822 0.228854811035 0.815132982295} Si41 64 0.0 1
8 {} {0.862123823897 0.589062572908 0.0442838913133} O13 65 0.0 1
1 {} {0.762064063567 0.593058509404 0.104668573807} H12 66 0.0 1
8 {} {0.591143069596 0.594164222087 0.742595096763} O14 67 0.0 1
14 {} {0.604138889678 0.658398877088 0.740771453637} Si42 68 0.0 1
8 {} {0.833365911307 0.176481217216 0.0410909575016} O15 69 0.0 1
1 {} {0.432147186217 0.172994357213 0.101278075723} H13 70 0.0 1
8 {} {0.583251492917 0.177890549815 0.715053578364} O16 71 0.0 1
1 {} {0.682584265095 0.17461876106 0.65490401256} H14 72 0.0 1
7 {} {0.47134059607 0.684449311137 0.633148053895} N 73 0.0 1
1 {} {0.458205228324 0.725977629391 0.640329845073} H16 74 0.0 1
9 {} {0.807825232659 0.672139686779 0.721149324988} F4 75 0.0 1
9 {} {0.391101653651 0.68006055802 0.386994086118} F5 76 0.0 1
9 {} {0.56181092459 0.681031740533 0.874859061062} F3 77 0.0 1
9 {} {0.142465036014 0.67056568553 0.537925905004} F1 78 0.0 1
9 {} {0.420663857719 0.793262574751 0.668386255406} F2 79 0.0 1
9 {} {0.57886978375 0.795812030439 0.565995797467} 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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@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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end