iterations/neb0_image05_iter72.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848799890727 0.307663525401 0.0636700180968} Si1 1 0.0 1
14 {} {0.849263767976 0.385130487259 0.444165849213} Si2 2 0.0 1
14 {} {0.0987758706032 0.307407329621 0.192604529507} Si3 3 0.0 1
14 {} {0.0982593423992 0.383639229702 0.318156482462} Si4 4 0.0 1
14 {} {0.854641937016 0.539831249203 0.436440323876} Si5 5 0.0 1
14 {} {0.101327235549 0.536630248646 0.307396433444} Si6 6 0.0 1
14 {} {0.850070484524 0.459331256551 0.0630049607817} Si7 7 0.0 1
14 {} {0.845223708697 0.229650855409 0.442013107069} Si8 8 0.0 1
14 {} {0.0980095002048 0.458409558942 0.190506198802} Si9 9 0.0 1
14 {} {0.0950527268991 0.228969930662 0.314203292331} Si10 10 0.0 1
8 {} {0.345909772898 0.593056953566 0.51413884022} O1 11 0.0 1
14 {} {0.331201131868 0.655786541813 0.516073980361} Si11 12 0.0 1
8 {} {0.11027172912 0.589903908419 0.213188747785} O2 13 0.0 1
1 {} {0.0117523007587 0.593421538001 0.152102481848} H1 14 0.0 1
8 {} {0.334455160064 0.178214740325 0.540937172097} O3 15 0.0 1
1 {} {0.933423836508 0.175161605935 0.601513845175} H2 16 0.0 1
8 {} {0.0842310864725 0.177172858481 0.216165645333} O4 17 0.0 1
1 {} {0.183003491242 0.173779640577 0.155836920896} H3 18 0.0 1
14 {} {0.849326530165 0.30789025429 0.565298650807} Si12 19 0.0 1
14 {} {0.849583739704 0.384026177432 0.937940783584} Si13 20 0.0 1
14 {} {0.0993220709725 0.308692270584 0.693222600314} Si14 21 0.0 1
14 {} {0.0994832975074 0.386630820459 0.813086589084} Si15 22 0.0 1
14 {} {0.85244935405 0.538425736557 0.947512070122} Si16 23 0.0 1
14 {} {0.106272175787 0.541124350298 0.826281969201} Si17 24 0.0 1
14 {} {0.850192977784 0.463507282563 0.564338544971} Si18 25 0.0 1
14 {} {0.845226446008 0.228990966922 0.942426723791} Si19 26 0.0 1
14 {} {0.0987990177922 0.4652992976 0.69329961777} Si20 27 0.0 1
14 {} {0.0954424017666 0.229962086581 0.815007544447} Si21 28 0.0 1
8 {} {0.36432586067 0.589225448839 0.0475564719563} O5 29 0.0 1
1 {} {0.263375946001 0.593668361495 0.10608285327} H4 30 0.0 1
8 {} {0.131885273302 0.599241933394 0.756565463182} O6 31 0.0 1
1 {} {0.0309395668177 0.619755886259 0.732659654938} H5 32 0.0 1
8 {} {0.334363357311 0.177180816321 0.0409215261155} O7 33 0.0 1
1 {} {0.933090439084 0.17387112775 0.101093990898} H6 34 0.0 1
8 {} {0.0846151162358 0.178975008839 0.714720706811} O8 35 0.0 1
1 {} {0.183768709645 0.175542974583 0.654561906411} H7 36 0.0 1
14 {} {0.348907904565 0.307446072488 0.0637049558159} Si22 37 0.0 1
14 {} {0.349085494477 0.385031148797 0.442803786369} Si23 38 0.0 1
14 {} {0.598883026997 0.307715400544 0.192858097151} Si24 39 0.0 1
14 {} {0.600158613383 0.383942570784 0.318506497702} Si25 40 0.0 1
14 {} {0.352526191299 0.536879659959 0.430427121588} Si26 41 0.0 1
14 {} {0.606453890172 0.537557432115 0.309017063146} Si27 42 0.0 1
14 {} {0.351406617616 0.457926848063 0.0683896270427} Si28 43 0.0 1
14 {} {0.345054068365 0.229611961359 0.441817472509} Si29 44 0.0 1
14 {} {0.603186932779 0.458897749713 0.191696920322} Si30 45 0.0 1
14 {} {0.595158251404 0.229165636843 0.31425409588} Si31 46 0.0 1
8 {} {0.851292654489 0.593268409276 0.52799533778} O9 47 0.0 1
1 {} {0.935609539505 0.62113753264 0.514712786328} H8 48 0.0 1
8 {} {0.612876471792 0.590391152254 0.214056034625} O10 49 0.0 1
1 {} {0.513096929746 0.593431197987 0.153403019838} H9 50 0.0 1
8 {} {0.834407379036 0.178248090188 0.54115665653} O11 51 0.0 1
1 {} {0.433531416577 0.174971227529 0.60115560984} H10 52 0.0 1
8 {} {0.584481238405 0.177373284818 0.216171202833} O12 53 0.0 1
1 {} {0.683205847999 0.174027609897 0.155802498847} H11 54 0.0 1
14 {} {0.348744059561 0.307860218614 0.564690508166} Si32 55 0.0 1
14 {} {0.349215687696 0.383894261917 0.938612096889} Si33 56 0.0 1
14 {} {0.598750856385 0.308314145574 0.692649557396} Si34 57 0.0 1
14 {} {0.599303837925 0.385999238961 0.813377820268} Si35 58 0.0 1
14 {} {0.353607494151 0.536311662809 0.95280083942} Si36 59 0.0 1
14 {} {0.599962691437 0.539094560366 0.824454053114} Si37 60 0.0 1
14 {} {0.348486910563 0.462872324428 0.565258255605} Si38 61 0.0 1
14 {} {0.345248912529 0.228873444162 0.942623196446} Si39 62 0.0 1
14 {} {0.599789155277 0.4640566962 0.691498441078} Si40 63 0.0 1
14 {} {0.595094545378 0.229685228602 0.814959521749} Si41 64 0.0 1
8 {} {0.859964503105 0.590813296699 0.0439225446654} O13 65 0.0 1
1 {} {0.761315264148 0.593915757054 0.105106981595} H12 66 0.0 1
8 {} {0.590577522688 0.59585816954 0.742549734588} O14 67 0.0 1
14 {} {0.606502882248 0.658630703656 0.736512113577} Si42 68 0.0 1
8 {} {0.834373436494 0.177281416753 0.0407170479276} O15 69 0.0 1
1 {} {0.433129903255 0.173903292529 0.101297354483} H13 70 0.0 1
8 {} {0.584488511838 0.178626868836 0.714864665622} O16 71 0.0 1
1 {} {0.683625750898 0.175343920781 0.654636802039} H14 72 0.0 1
7 {} {0.487986258581 0.685814578088 0.611957420896} N 73 0.0 1
1 {} {0.413488903225 0.757202152127 0.669381196395} H16 74 0.0 1
9 {} {0.804531284742 0.676029166784 0.718777867803} F4 75 0.0 1
9 {} {0.351204346648 0.680440865175 0.381967208193} F5 76 0.0 1
9 {} {0.53667838772 0.68561329524 0.859420007838} F3 77 0.0 1
9 {} {0.138892313211 0.671457651511 0.562110341499} F1 78 0.0 1
9 {} {0.408331307347 0.793837155065 0.686324320952} F2 79 0.0 1
9 {} {0.617290049637 0.710508989139 0.53115609948} 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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@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