iterations/neb0_image07_iter49.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849087303186 0.307557910916 0.0629896569836} Si1 1 0.0 1
14 {} {0.849768769312 0.385199994868 0.444591186188} Si2 2 0.0 1
14 {} {0.0990825117616 0.307356027186 0.192707353629} Si3 3 0.0 1
14 {} {0.0992370392472 0.383481304633 0.317693163869} Si4 4 0.0 1
14 {} {0.857256644882 0.541348570152 0.437152412831} Si5 5 0.0 1
14 {} {0.1044340992 0.538170080805 0.307909289141} Si6 6 0.0 1
14 {} {0.849916555477 0.458782680002 0.0658859254171} Si7 7 0.0 1
14 {} {0.845378220686 0.229670031882 0.442098339253} Si8 8 0.0 1
14 {} {0.100252667042 0.458838898542 0.193481973057} Si9 9 0.0 1
14 {} {0.0952297747986 0.228924159951 0.313912072064} Si10 10 0.0 1
8 {} {0.366820645389 0.595733253864 0.515569148533} O1 11 0.0 1
14 {} {0.341082230489 0.661000703705 0.517489166534} Si11 12 0.0 1
8 {} {0.111700532572 0.58962134877 0.210296470751} O2 13 0.0 1
1 {} {0.0118899678402 0.593435690893 0.150043500153} H1 14 0.0 1
8 {} {0.334529818367 0.178139516557 0.540686687218} O3 15 0.0 1
1 {} {0.93342447556 0.175131421373 0.601278548569} H2 16 0.0 1
8 {} {0.0841911459518 0.177189677418 0.216020462382} O4 17 0.0 1
1 {} {0.183131723493 0.173729963944 0.155795809641} H3 18 0.0 1
14 {} {0.849442889809 0.307940843397 0.564963020725} Si12 19 0.0 1
14 {} {0.849656573814 0.384141865893 0.939091401243} Si13 20 0.0 1
14 {} {0.0994049733624 0.308948913824 0.694060923495} Si14 21 0.0 1
14 {} {0.100167127565 0.387462260042 0.81265216176} Si15 22 0.0 1
14 {} {0.850124466864 0.537359477887 0.949193809904} Si16 23 0.0 1
14 {} {0.101886691527 0.54255106048 0.825178714492} Si17 24 0.0 1
14 {} {0.851020030172 0.464003616615 0.562097933435} Si18 25 0.0 1
14 {} {0.845391573452 0.228930858864 0.942566347592} Si19 26 0.0 1
14 {} {0.100198194075 0.466529243361 0.692301276684} Si20 27 0.0 1
14 {} {0.0955826954918 0.229978762307 0.815017959093} Si21 28 0.0 1
8 {} {0.364388583059 0.588839492192 0.0467239810539} O5 29 0.0 1
1 {} {0.263649274549 0.593876878276 0.105650964404} H4 30 0.0 1
8 {} {0.135901445916 0.602738558522 0.77310386704} O6 31 0.0 1
1 {} {0.0650433919136 0.622082192492 0.713638269122} H5 32 0.0 1
8 {} {0.334326770048 0.177348039849 0.0410074275405} O7 33 0.0 1
1 {} {0.93336481908 0.173856376823 0.101094333339} H6 34 0.0 1
8 {} {0.0845025371345 0.179293943963 0.714206179954} O8 35 0.0 1
1 {} {0.183965834967 0.175658550263 0.654309557808} H7 36 0.0 1
14 {} {0.349054221406 0.307586968846 0.0629749497458} Si22 37 0.0 1
14 {} {0.349238793511 0.385936098663 0.444488334039} Si23 38 0.0 1
14 {} {0.599042973488 0.307662032506 0.19263998939} Si24 39 0.0 1
14 {} {0.599805863668 0.38373305336 0.318181641342} Si25 40 0.0 1
14 {} {0.356525208022 0.541378192824 0.432549044857} Si26 41 0.0 1
14 {} {0.60755558588 0.539234915304 0.309134932264} Si27 42 0.0 1
14 {} {0.351777539519 0.458555811506 0.0678038221808} Si28 43 0.0 1
14 {} {0.345291182764 0.229565033002 0.441888290838} Si29 44 0.0 1
14 {} {0.602086986227 0.459587286826 0.195323901195} Si30 45 0.0 1
14 {} {0.59539171473 0.229244538746 0.314001936839} Si31 46 0.0 1
8 {} {0.862521951794 0.592188862497 0.533655240837} O9 47 0.0 1
1 {} {0.94248506263 0.621909765925 0.521379153818} H8 48 0.0 1
8 {} {0.614766184338 0.590948339911 0.212256380579} O10 49 0.0 1
1 {} {0.513808448335 0.5942566336 0.152548442742} H9 50 0.0 1
8 {} {0.834260218419 0.178302103754 0.541003670818} O11 51 0.0 1
1 {} {0.433622674872 0.174728343855 0.600916793763} H10 52 0.0 1
8 {} {0.584528535369 0.177584763483 0.215913291804} O12 53 0.0 1
1 {} {0.683471466745 0.174086298498 0.155703735068} H11 54 0.0 1
14 {} {0.348924854697 0.308148114197 0.56452448725} Si32 55 0.0 1
14 {} {0.350150519694 0.384309230083 0.93973007787} Si33 56 0.0 1
14 {} {0.598999232956 0.308301934741 0.693528740988} Si34 57 0.0 1
14 {} {0.599601019713 0.386302706908 0.812482441956} Si35 58 0.0 1
14 {} {0.349734237901 0.536601652511 0.951789398987} Si36 59 0.0 1
14 {} {0.598246114473 0.539579778202 0.824396121812} Si37 60 0.0 1
14 {} {0.350183845664 0.465232843227 0.562136797821} Si38 61 0.0 1
14 {} {0.345572196887 0.22891131777 0.942687920759} Si39 62 0.0 1
14 {} {0.600399560633 0.464584670033 0.691529814673} Si40 63 0.0 1
14 {} {0.5953977136 0.229610769029 0.814778231419} Si41 64 0.0 1
8 {} {0.861295110705 0.589757868966 0.044216699418} O13 65 0.0 1
1 {} {0.762040403251 0.594262351528 0.10480472919} H12 66 0.0 1
8 {} {0.597766917638 0.595265582168 0.745252126309} O14 67 0.0 1
14 {} {0.598121875467 0.659629763072 0.744925554345} Si42 68 0.0 1
8 {} {0.834442251364 0.177365927234 0.0408670218074} O15 69 0.0 1
1 {} {0.433285084844 0.173938379179 0.10123103894} H13 70 0.0 1
8 {} {0.584414796064 0.178729630005 0.714543023851} O16 71 0.0 1
1 {} {0.683707609494 0.175345561035 0.654415713211} H14 72 0.0 1
7 {} {0.448532254268 0.687976442238 0.645917144202} N 73 0.0 1
1 {} {0.435647000584 0.752671878605 0.657032188561} H16 74 0.0 1
9 {} {0.792415391681 0.679012691633 0.71772966878} F4 75 0.0 1
9 {} {0.295495595548 0.679358406645 0.379047011278} F5 76 0.0 1
9 {} {0.547754041354 0.680270487133 0.879073557988} F3 77 0.0 1
9 {} {0.137576381374 0.667404501836 0.569692473722} F1 78 0.0 1
9 {} {0.432916830191 0.791094658333 0.662174878407} F2 79 0.0 1
9 {} {0.563755270074 0.689425945301 0.49092159887} 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
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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
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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