iterations/neb0_image05_iter47.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 {} {0.848658132682 0.307390509835 0.0636408977661} Si1 1 0.0 1
14 {} {0.849432444391 0.385153111609 0.443959179908} Si2 2 0.0 1
14 {} {0.0986241157499 0.307264874893 0.192319488218} Si3 3 0.0 1
14 {} {0.0987484149971 0.383437348872 0.318231449561} Si4 4 0.0 1
14 {} {0.855212361818 0.540534253942 0.436568402578} Si5 5 0.0 1
14 {} {0.102747308442 0.537425490114 0.307685441644} Si6 6 0.0 1
14 {} {0.8497071868 0.458946488793 0.0649808365242} Si7 7 0.0 1
14 {} {0.845137267525 0.229514691586 0.442012763034} Si8 8 0.0 1
14 {} {0.0994817779378 0.458577254825 0.191639567512} Si9 9 0.0 1
14 {} {0.0949799000254 0.228754079494 0.314069394698} Si10 10 0.0 1
8 {} {0.352718148129 0.592341157147 0.520689562979} O1 11 0.0 1
14 {} {0.32716155425 0.654990688943 0.516715222533} Si11 12 0.0 1
8 {} {0.111262654851 0.590207561088 0.212548826928} O2 13 0.0 1
1 {} {0.0122795061571 0.593074255041 0.151146355067} H1 14 0.0 1
8 {} {0.334300312355 0.177916833819 0.540793687727} O3 15 0.0 1
1 {} {0.933235889208 0.175081046728 0.601526831892} H2 16 0.0 1
8 {} {0.0839911516613 0.176924926971 0.216163900724} O4 17 0.0 1
1 {} {0.182859497573 0.173662158181 0.155789479666} H3 18 0.0 1
14 {} {0.849064446712 0.307870211739 0.565288357995} Si12 19 0.0 1
14 {} {0.849252562538 0.383856434214 0.938358201321} Si13 20 0.0 1
14 {} {0.0990308598664 0.308553055108 0.693270613821} Si14 21 0.0 1
14 {} {0.0996975792936 0.386882677486 0.813349081741} Si15 22 0.0 1
14 {} {0.849513866757 0.538157708434 0.947041138217} Si16 23 0.0 1
14 {} {0.104091247918 0.542237917946 0.824163129844} Si17 24 0.0 1
14 {} {0.850526045957 0.463814547007 0.563775563208} Si18 25 0.0 1
14 {} {0.845053847896 0.228730753518 0.942537894569} Si19 26 0.0 1
14 {} {0.0989681768824 0.465906360535 0.692429055706} Si20 27 0.0 1
14 {} {0.0952185757408 0.229618576507 0.815133781843} Si21 28 0.0 1
8 {} {0.363352708958 0.589113672632 0.0460978257859} O5 29 0.0 1
1 {} {0.263331723683 0.593456441377 0.105619120774} H4 30 0.0 1
8 {} {0.138878332343 0.600926607343 0.75863587614} O6 31 0.0 1
1 {} {0.0362329863019 0.61988945915 0.730620403289} H5 32 0.0 1
8 {} {0.334123899679 0.177014757196 0.0408980748911} O7 33 0.0 1
1 {} {0.933040100891 0.173771609771 0.10119818472} H6 34 0.0 1
8 {} {0.084356311781 0.178712875161 0.714632103984} O8 35 0.0 1
1 {} {0.18363291007 0.175415147341 0.654429900158} H7 36 0.0 1
14 {} {0.348754414883 0.307418249385 0.063674977181} Si22 37 0.0 1
14 {} {0.348771033409 0.385402051835 0.443569201032} Si23 38 0.0 1
14 {} {0.598688084691 0.307407743508 0.19235945855} Si24 39 0.0 1
14 {} {0.59953089962 0.383537399135 0.318690164087} Si25 40 0.0 1
14 {} {0.354326945935 0.537291058306 0.430448089623} Si26 41 0.0 1
14 {} {0.607104965382 0.538329593292 0.308710212649} Si27 42 0.0 1
14 {} {0.350814810753 0.458359064955 0.0676994881602} Si28 43 0.0 1
14 {} {0.345033998495 0.229379997301 0.441832634748} Si29 44 0.0 1
14 {} {0.601187157534 0.45909315567 0.193115734362} Si30 45 0.0 1
14 {} {0.595101582019 0.228975578081 0.31419489077} Si31 46 0.0 1
8 {} {0.851828135932 0.5936297102 0.528923821099} O9 47 0.0 1
1 {} {0.940727485922 0.620709130249 0.51833311893} H8 48 0.0 1
8 {} {0.613255909431 0.590879642215 0.213086836108} O10 49 0.0 1
1 {} {0.513294106314 0.593320708617 0.152278743003} H9 50 0.0 1
8 {} {0.834123071055 0.178125263026 0.541137060431} O11 51 0.0 1
1 {} {0.433339824541 0.174763234424 0.601186054555} H10 52 0.0 1
8 {} {0.58429766806 0.177203258314 0.216139784428} O12 53 0.0 1
1 {} {0.683109000843 0.173912818532 0.155733846298} H11 54 0.0 1
14 {} {0.348653461676 0.307892178778 0.564882295744} Si32 55 0.0 1
14 {} {0.349695852718 0.383999688718 0.938969599033} Si33 56 0.0 1
14 {} {0.598730217049 0.308219933302 0.692794680741} Si34 57 0.0 1
14 {} {0.599233306063 0.38614525577 0.813165204991} Si35 58 0.0 1
14 {} {0.34892119672 0.536482513079 0.951500101805} Si36 59 0.0 1
14 {} {0.595701747982 0.539558935465 0.824271305227} Si37 60 0.0 1
14 {} {0.348995062505 0.463663141448 0.564776921734} Si38 61 0.0 1
14 {} {0.345182199721 0.22871456458 0.942657794573} Si39 62 0.0 1
14 {} {0.600007938034 0.4644997142 0.690807714594} Si40 63 0.0 1
14 {} {0.59504531239 0.229466976482 0.814945291466} Si41 64 0.0 1
8 {} {0.860890745214 0.590254110331 0.044157684504} O13 65 0.0 1
1 {} {0.761944065085 0.59380397218 0.105162887185} H12 66 0.0 1
8 {} {0.589521121374 0.596039155686 0.740862747987} O14 67 0.0 1
14 {} {0.608660539029 0.659094850134 0.735578655763} Si42 68 0.0 1
8 {} {0.834202430725 0.17704481118 0.0407925104633} O15 69 0.0 1
1 {} {0.432974955788 0.173798330176 0.101289209758} H13 70 0.0 1
8 {} {0.584198417628 0.17842952569 0.714844162945} O16 71 0.0 1
1 {} {0.683412992898 0.175257410692 0.654552448555} H14 72 0.0 1
7 {} {0.481674560973 0.685635365493 0.615253166927} N 73 0.0 1
1 {} {0.423313619975 0.755306900354 0.662382299418} H16 74 0.0 1
9 {} {0.805491070895 0.678524649135 0.717574242806} F4 75 0.0 1
9 {} {0.341826728355 0.679713461829 0.382692852076} F5 76 0.0 1
9 {} {0.543994851325 0.683635182256 0.861878214566} F3 77 0.0 1
9 {} {0.13445970147 0.671125586029 0.562036551637} F1 78 0.0 1
9 {} {0.414510570292 0.791366986817 0.682055422865} F2 79 0.0 1
9 {} {0.6036070251 0.713897910799 0.53529364471} 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
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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