iterations/neb0_image03_iter15.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848320604712 0.307066159801 0.0629418911784} Si1 1 0.0 1
14 {} {0.848747080853 0.385121775037 0.444651165962} Si2 2 0.0 1
14 {} {0.0982081795337 0.306986822855 0.193092291432} Si3 3 0.0 1
14 {} {0.0985055728662 0.383133790391 0.317859425526} Si4 4 0.0 1
14 {} {0.856052320652 0.541407068952 0.436274266184} Si5 5 0.0 1
14 {} {0.103282102099 0.537291892969 0.30703972035} Si6 6 0.0 1
14 {} {0.848371119699 0.45830750748 0.0655673184055} Si7 7 0.0 1
14 {} {0.8447325481 0.2292295616 0.442169271067} Si8 8 0.0 1
14 {} {0.0991070316969 0.458273279295 0.192845653456} Si9 9 0.0 1
14 {} {0.0946529812127 0.228537974769 0.313955776371} Si10 10 0.0 1
8 {} {0.354609017494 0.592966029807 0.520895618428} O1 11 0.0 1
14 {} {0.340734523105 0.658505240762 0.524684374842} Si11 12 0.0 1
8 {} {0.111987262566 0.589444651319 0.21157668606} O2 13 0.0 1
1 {} {0.0121990366775 0.593534010883 0.151394630423} H1 14 0.0 1
8 {} {0.333784489216 0.177795872317 0.541216924351} O3 15 0.0 1
1 {} {0.932914951285 0.174747650251 0.601682938784} H2 16 0.0 1
8 {} {0.0835773336616 0.176889811794 0.21598041791} O4 17 0.0 1
1 {} {0.18255915302 0.173328355735 0.155878313026} H3 18 0.0 1
14 {} {0.848500722966 0.307636850059 0.564362988127} Si12 19 0.0 1
14 {} {0.849118490938 0.383602107786 0.939034500818} Si13 20 0.0 1
14 {} {0.0984305161666 0.308081746673 0.693855784697} Si14 21 0.0 1
14 {} {0.0994304692439 0.386176454698 0.812256951538} Si15 22 0.0 1
14 {} {0.849359004231 0.536837024635 0.950221509262} Si16 23 0.0 1
14 {} {0.0983889013718 0.540450998205 0.823815073294} Si17 24 0.0 1
14 {} {0.850144218075 0.464007340453 0.561893780357} Si18 25 0.0 1
14 {} {0.84473679217 0.22846616553 0.942780690617} Si19 26 0.0 1
14 {} {0.099316348693 0.464451588888 0.69216684865} Si20 27 0.0 1
14 {} {0.0947835360234 0.229383787104 0.814865313911} Si21 28 0.0 1
8 {} {0.361480074118 0.588779259996 0.0462326813224} O5 29 0.0 1
1 {} {0.261897305728 0.593529608638 0.106380459183} H4 30 0.0 1
8 {} {0.119937854903 0.598179869176 0.753234646548} O6 31 0.0 1
1 {} {0.0370954485617 0.625081122478 0.728552309665} H5 32 0.0 1
8 {} {0.333659601159 0.176911995732 0.0411206932539} O7 33 0.0 1
1 {} {0.932716782889 0.173435706942 0.101302303929} H6 34 0.0 1
8 {} {0.0838587048039 0.178552915678 0.714607807629} O8 35 0.0 1
1 {} {0.183226385851 0.175001548603 0.654654923522} H7 36 0.0 1
14 {} {0.348186992436 0.307050703829 0.0630178449344} Si22 37 0.0 1
14 {} {0.348993587071 0.38471743839 0.444129668087} Si23 38 0.0 1
14 {} {0.598300908206 0.30707756311 0.192963904551} Si24 39 0.0 1
14 {} {0.599150174538 0.383253176675 0.317695940877} Si25 40 0.0 1
14 {} {0.353543760171 0.539452643306 0.43389794392} Si26 41 0.0 1
14 {} {0.605853291621 0.538517174437 0.30870605473} Si27 42 0.0 1
14 {} {0.350521890032 0.458208100627 0.0665665755205} Si28 43 0.0 1
14 {} {0.344720990546 0.229026034612 0.44207364339} Si29 44 0.0 1
14 {} {0.600335816872 0.459031227694 0.195072203909} Si30 45 0.0 1
14 {} {0.594733757067 0.228607528196 0.313870253965} Si31 46 0.0 1
8 {} {0.851560106622 0.594481166383 0.524464027471} O9 47 0.0 1
1 {} {0.944386716309 0.621259307485 0.523463239511} H8 48 0.0 1
8 {} {0.614692537956 0.589513394725 0.210067679848} O10 49 0.0 1
1 {} {0.513379889719 0.593770642522 0.150924568261} H9 50 0.0 1
8 {} {0.833701594112 0.178083826828 0.541528991758} O11 51 0.0 1
1 {} {0.432862636229 0.174439503642 0.601442052169} H10 52 0.0 1
8 {} {0.58386479214 0.176968594138 0.215854717912} O12 53 0.0 1
1 {} {0.682763669146 0.173420501342 0.155659974212} H11 54 0.0 1
14 {} {0.348210179128 0.30738291902 0.564323883868} Si32 55 0.0 1
14 {} {0.349427475756 0.383624241985 0.93937368546} Si33 56 0.0 1
14 {} {0.598358529109 0.307811899479 0.693519569341} Si34 57 0.0 1
14 {} {0.599262180921 0.385718845872 0.81223586828} Si35 58 0.0 1
14 {} {0.349778118472 0.536650151164 0.951364103536} Si36 59 0.0 1
14 {} {0.598064757632 0.540056075047 0.822456949872} Si37 60 0.0 1
14 {} {0.349910108283 0.463176586259 0.562670630754} Si38 61 0.0 1
14 {} {0.34468254775 0.228456796134 0.942872156664} Si39 62 0.0 1
14 {} {0.600150977952 0.46407129127 0.692220800079} Si40 63 0.0 1
14 {} {0.594677804852 0.229226448115 0.814873581568} Si41 64 0.0 1
8 {} {0.862234970251 0.589338267367 0.044093562027} O13 65 0.0 1
1 {} {0.762518301115 0.593533390932 0.104836813907} H12 66 0.0 1
8 {} {0.593027796641 0.595179246962 0.742463420678} O14 67 0.0 1
14 {} {0.600751858186 0.659974391194 0.74139215818} Si42 68 0.0 1
8 {} {0.833827468086 0.176937311281 0.0410719007904} O15 69 0.0 1
1 {} {0.432669030252 0.17338085175 0.101226273009} H13 70 0.0 1
8 {} {0.583711187339 0.178346653715 0.714772178041} O16 71 0.0 1
1 {} {0.683023317583 0.174934080572 0.654719604876} H14 72 0.0 1
7 {} {0.460752602756 0.685981758475 0.638652112952} N 73 0.0 1
1 {} {0.453709804863 0.727997004313 0.641029180095} H16 74 0.0 1
9 {} {0.802906288779 0.674367944706 0.721491452559} F4 75 0.0 1
9 {} {0.362522609251 0.679653493211 0.388873239904} F5 76 0.0 1
9 {} {0.555877307795 0.680584717334 0.876463984482} F3 77 0.0 1
9 {} {0.13426583812 0.668206723399 0.553053403958} F1 78 0.0 1
9 {} {0.432233957019 0.790095912844 0.661211470442} F2 79 0.0 1
9 {} {0.569508076269 0.761735238062 0.530544106035} 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
@data
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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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@end
@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