iterations/neb0_image08_iter27.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.8493248597 0.307805546427 0.0625692745867} Si1 1 0.0 1
14 {} {0.849878948993 0.385264427982 0.444406518965} Si2 2 0.0 1
14 {} {0.0992395688587 0.307523792203 0.192595971721} Si3 3 0.0 1
14 {} {0.0992432072214 0.383551904259 0.317563944828} Si4 4 0.0 1
14 {} {0.858968453143 0.542395425152 0.438601018601} Si5 5 0.0 1
14 {} {0.103450899709 0.537738391547 0.305641410255} Si6 6 0.0 1
14 {} {0.847492703765 0.458965251411 0.0663821183106} Si7 7 0.0 1
14 {} {0.845650125832 0.229862211269 0.442223500621} Si8 8 0.0 1
14 {} {0.0993397781167 0.458675151319 0.19241494535} Si9 9 0.0 1
14 {} {0.0954107512514 0.229108084849 0.313688401876} Si10 10 0.0 1
8 {} {0.352461398478 0.595931068525 0.516914588819} O1 11 0.0 1
14 {} {0.350407555552 0.660968155545 0.518028222288} Si11 12 0.0 1
8 {} {0.11279557237 0.589471874741 0.209182230608} O2 13 0.0 1
1 {} {0.0129289980666 0.594076959939 0.149679351114} H1 14 0.0 1
8 {} {0.334622962173 0.178051274276 0.540493767764} O3 15 0.0 1
1 {} {0.933519461187 0.175228198955 0.601122065547} H2 16 0.0 1
8 {} {0.0843085350357 0.177357812111 0.21593443898} O4 17 0.0 1
1 {} {0.183301291145 0.173835905716 0.155829258055} H3 18 0.0 1
14 {} {0.849837542461 0.30809829818 0.564949161909} Si12 19 0.0 1
14 {} {0.849455533811 0.384510146635 0.939110304534} Si13 20 0.0 1
14 {} {0.0995265290752 0.309274820559 0.694543153477} Si14 21 0.0 1
14 {} {0.100288405867 0.387728711657 0.813054643754} Si15 22 0.0 1
14 {} {0.851518639814 0.53724083606 0.950576739776} Si16 23 0.0 1
14 {} {0.102306217897 0.5424756822 0.821971768819} Si17 24 0.0 1
14 {} {0.850932580098 0.464358834605 0.560203031422} Si18 25 0.0 1
14 {} {0.845662572881 0.229128614096 0.942594577505} Si19 26 0.0 1
14 {} {0.100658167789 0.466032442181 0.690767750367} Si20 27 0.0 1
14 {} {0.0958017439977 0.230270388159 0.814878870895} Si21 28 0.0 1
8 {} {0.363552928081 0.589298033087 0.0465518137653} O5 29 0.0 1
1 {} {0.263332141904 0.593936695968 0.106475356008} H4 30 0.0 1
8 {} {0.11395684665 0.603653334507 0.779074835037} O6 31 0.0 1
1 {} {0.0923388138888 0.62544970766 0.706779893938} H5 32 0.0 1
8 {} {0.334553797135 0.177601073826 0.0410819350949} O7 33 0.0 1
1 {} {0.933577771643 0.174005656428 0.101059755368} H6 34 0.0 1
8 {} {0.0847153825901 0.17966323391 0.713977193535} O8 35 0.0 1
1 {} {0.184221478242 0.175885821842 0.654236030042} H7 36 0.0 1
14 {} {0.349330206746 0.307814323453 0.062697800702} Si22 37 0.0 1
14 {} {0.349885842727 0.384905529435 0.443445706304} Si23 38 0.0 1
14 {} {0.599398133702 0.308016794695 0.192570243331} Si24 39 0.0 1
14 {} {0.600482099624 0.383957138951 0.318075636234} Si25 40 0.0 1
14 {} {0.352901835238 0.542075994867 0.435816297034} Si26 41 0.0 1
14 {} {0.606829765438 0.540762030024 0.310898134945} Si27 42 0.0 1
14 {} {0.353366990181 0.458916993075 0.068382494478} Si28 43 0.0 1
14 {} {0.345329300055 0.229552762432 0.44205742414} Si29 44 0.0 1
14 {} {0.602110920362 0.460602142102 0.198294200268} Si30 45 0.0 1
14 {} {0.595572276281 0.229553775672 0.313893403372} Si31 46 0.0 1
8 {} {0.867550416551 0.591791384914 0.53659710127} O9 47 0.0 1
1 {} {0.949855842731 0.621646834287 0.52972118894} H8 48 0.0 1
8 {} {0.615222954296 0.591248393409 0.21118779611} O10 49 0.0 1
1 {} {0.514897464279 0.595002961435 0.151414281768} H9 50 0.0 1
8 {} {0.834389277139 0.178457477621 0.540908328547} O11 51 0.0 1
1 {} {0.433618429398 0.174697603999 0.600740949533} H10 52 0.0 1
8 {} {0.584771207957 0.17787825653 0.215909906436} O12 53 0.0 1
1 {} {0.683695410422 0.174279224331 0.155757229808} H11 54 0.0 1
14 {} {0.348910406872 0.307818406593 0.564708619219} Si32 55 0.0 1
14 {} {0.350885126378 0.384676619007 0.939790447663} Si33 56 0.0 1
14 {} {0.599258160036 0.308558289595 0.693569933279} Si34 57 0.0 1
14 {} {0.600106076073 0.386636082817 0.812154359947} Si35 58 0.0 1
14 {} {0.352581275857 0.53699907616 0.952649463828} Si36 59 0.0 1
14 {} {0.600429751299 0.540534313831 0.821161135916} Si37 60 0.0 1
14 {} {0.351215618092 0.463943562333 0.561020711664} Si38 61 0.0 1
14 {} {0.345792959239 0.229134929998 0.942737462659} Si39 62 0.0 1
14 {} {0.60135724384 0.464788990503 0.691300876714} Si40 63 0.0 1
14 {} {0.595649318136 0.229867895424 0.814649063772} Si41 64 0.0 1
8 {} {0.861488437345 0.589931913965 0.0437403157828} O13 65 0.0 1
1 {} {0.763337221816 0.594227731383 0.105064434146} H12 66 0.0 1
8 {} {0.596543817634 0.596225747807 0.743624433305} O14 67 0.0 1
14 {} {0.595235418549 0.661631687189 0.744759054869} Si42 68 0.0 1
8 {} {0.834606588522 0.177598617594 0.0409341704774} O15 69 0.0 1
1 {} {0.433558439744 0.174129634961 0.101198779075} H13 70 0.0 1
8 {} {0.584493742065 0.179025440993 0.714385725496} O16 71 0.0 1
1 {} {0.683811335318 0.175543016495 0.654379419865} H14 72 0.0 1
7 {} {0.443119806603 0.687506471352 0.649470655266} N 73 0.0 1
1 {} {0.441125045697 0.75190924212 0.650951506961} H16 74 0.0 1
9 {} {0.791891568164 0.679448276382 0.720406232494} F4 75 0.0 1
9 {} {0.273861392395 0.679505980459 0.385149020256} F5 76 0.0 1
9 {} {0.545865493582 0.680086032647 0.881101210441} F3 77 0.0 1
9 {} {0.137408618784 0.665020732851 0.579799956851} F1 78 0.0 1
9 {} {0.43548361464 0.788462659561 0.660454775066} F2 79 0.0 1
9 {} {0.560235688984 0.675639555417 0.471563624112} 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
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end