iterations/neb0_image05_iter59.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 {} {0.848825896905 0.307552221624 0.0634416130367} Si1 1 0.0 1
14 {} {0.849370069957 0.385214679241 0.444343965633} Si2 2 0.0 1
14 {} {0.0987704876712 0.307384289504 0.192750893339} Si3 3 0.0 1
14 {} {0.0986124178772 0.383640151793 0.318092968597} Si4 4 0.0 1
14 {} {0.854916811865 0.539807675074 0.436590033232} Si5 5 0.0 1
14 {} {0.101128624492 0.536809797691 0.307403357559} Si6 6 0.0 1
14 {} {0.850294445331 0.459478907681 0.0629406467697} Si7 7 0.0 1
14 {} {0.845161010278 0.229636595954 0.441996405452} Si8 8 0.0 1
14 {} {0.0981486802184 0.458579664677 0.191260803586} Si9 9 0.0 1
14 {} {0.095060459584 0.228914684277 0.314206358988} Si10 10 0.0 1
8 {} {0.345259624039 0.59220591453 0.516586003293} O1 11 0.0 1
14 {} {0.332401031557 0.654898082692 0.515742005071} Si11 12 0.0 1
8 {} {0.110487265965 0.590121394823 0.213338155303} O2 13 0.0 1
1 {} {0.011925096308 0.593198725654 0.15172910083} H1 14 0.0 1
8 {} {0.334475495131 0.17815146591 0.540750627098} O3 15 0.0 1
1 {} {0.933378246973 0.175140853575 0.60157336893} H2 16 0.0 1
8 {} {0.0841923264811 0.177073555059 0.216268635121} O4 17 0.0 1
1 {} {0.182974631485 0.173733038771 0.155745123126} H3 18 0.0 1
14 {} {0.849271068608 0.307915419721 0.565100659144} Si12 19 0.0 1
14 {} {0.849611632743 0.384079539219 0.938303785332} Si13 20 0.0 1
14 {} {0.0994525276485 0.30882967052 0.693588156471} Si14 21 0.0 1
14 {} {0.0995643835038 0.386952520317 0.812540745225} Si15 22 0.0 1
14 {} {0.85220314179 0.53863782994 0.946335031232} Si16 23 0.0 1
14 {} {0.106072355207 0.541061210909 0.826825970599} Si17 24 0.0 1
14 {} {0.850390244232 0.463488057191 0.564040355684} Si18 25 0.0 1
14 {} {0.845102337864 0.228889723173 0.942449338943} Si19 26 0.0 1
14 {} {0.0990040637631 0.465533095915 0.693340511792} Si20 27 0.0 1
14 {} {0.0953491805575 0.229887527371 0.815009416061} Si21 28 0.0 1
8 {} {0.36391773674 0.589242421723 0.0469836641341} O5 29 0.0 1
1 {} {0.263089394663 0.593725317624 0.106221382676} H4 30 0.0 1
8 {} {0.134373880829 0.599662317899 0.756242323389} O6 31 0.0 1
1 {} {0.0306093550523 0.619520156119 0.733199750088} H5 32 0.0 1
8 {} {0.334341971491 0.177128176435 0.0408271678355} O7 33 0.0 1
1 {} {0.933116459822 0.173831315229 0.101204763022} H6 34 0.0 1
8 {} {0.0846005696622 0.178845158389 0.714834813537} O8 35 0.0 1
1 {} {0.183744192676 0.175488000018 0.654445260552} H7 36 0.0 1
14 {} {0.348740453782 0.307435787806 0.0634401091642} Si22 37 0.0 1
14 {} {0.348797748925 0.385303753039 0.443689763748} Si23 38 0.0 1
14 {} {0.598769254696 0.307623729408 0.192956029259} Si24 39 0.0 1
14 {} {0.599655361 0.383992835796 0.318423801866} Si25 40 0.0 1
14 {} {0.35309700079 0.536666934914 0.430487758872} Si26 41 0.0 1
14 {} {0.607570744713 0.537570872907 0.308591687567} Si27 42 0.0 1
14 {} {0.351080788837 0.457940585516 0.0681891702136} Si28 43 0.0 1
14 {} {0.345031928282 0.229639288157 0.441877914231} Si29 44 0.0 1
14 {} {0.603083642684 0.458897254234 0.191647079369} Si30 45 0.0 1
14 {} {0.595057215123 0.229068240312 0.314359534793} Si31 46 0.0 1
8 {} {0.850824174266 0.593310669858 0.528553889163} O9 47 0.0 1
1 {} {0.936807857957 0.621044748866 0.514980012844} H8 48 0.0 1
8 {} {0.612825610951 0.590688996754 0.214031467752} O10 49 0.0 1
1 {} {0.512876666455 0.593341883171 0.152899078008} H9 50 0.0 1
8 {} {0.834361956564 0.178205819493 0.541031838994} O11 51 0.0 1
1 {} {0.433496430435 0.174916610075 0.601202385038} H10 52 0.0 1
8 {} {0.584437961257 0.177282426207 0.21625444966} O12 53 0.0 1
1 {} {0.683229020688 0.173995299795 0.155714734355} H11 54 0.0 1
14 {} {0.348716168511 0.308022687202 0.564338123329} Si32 55 0.0 1
14 {} {0.349159912617 0.383909376173 0.93879444788} Si33 56 0.0 1
14 {} {0.598618403792 0.308348944847 0.692949063679} Si34 57 0.0 1
14 {} {0.599191943049 0.386178837382 0.812923920638} Si35 58 0.0 1
14 {} {0.35341293091 0.536218762879 0.952608383544} Si36 59 0.0 1
14 {} {0.598817521697 0.539253550462 0.823910878709} Si37 60 0.0 1
14 {} {0.348269140928 0.462597434133 0.565075592138} Si38 61 0.0 1
14 {} {0.345155131219 0.228842062365 0.942586674529} Si39 62 0.0 1
14 {} {0.599512783964 0.464231982035 0.691790329112} Si40 63 0.0 1
14 {} {0.59500222324 0.229662483364 0.814893994366} Si41 64 0.0 1
8 {} {0.860099376652 0.5907226109 0.0438930889606} O13 65 0.0 1
1 {} {0.761144864895 0.593929186126 0.105416072021} H12 66 0.0 1
8 {} {0.590735869603 0.595244332091 0.740973102837} O14 67 0.0 1
14 {} {0.60658417892 0.658365369266 0.73616178021} Si42 68 0.0 1
8 {} {0.8343019881 0.177153662771 0.0406792589293} O15 69 0.0 1
1 {} {0.4331161087 0.173864709641 0.101384334044} H13 70 0.0 1
8 {} {0.584462297487 0.17853927444 0.714997435811} O16 71 0.0 1
1 {} {0.683574025018 0.175311090618 0.654543743789} H14 72 0.0 1
7 {} {0.487623046185 0.686006430173 0.611906246604} N 73 0.0 1
1 {} {0.414300601257 0.757342430251 0.66913522643} H16 74 0.0 1
9 {} {0.804910683477 0.677198823652 0.716409959205} F4 75 0.0 1
9 {} {0.347425082602 0.680841346993 0.382770825182} F5 76 0.0 1
9 {} {0.537591371885 0.686044648072 0.858471419998} F3 77 0.0 1
9 {} {0.139437081833 0.671478436056 0.560937682335} F1 78 0.0 1
9 {} {0.40931903109 0.793390470579 0.685728410753} F2 79 0.0 1
9 {} {0.616619819396 0.710550472379 0.536387446052} 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
@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