iterations/neb0_image05_iter66.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 {} {0.848798789402 0.307582941933 0.0635326336614} Si1 1 0.0 1
14 {} {0.849289989598 0.385168966776 0.44422412933} Si2 2 0.0 1
14 {} {0.0987577939882 0.307369829146 0.192656780463} Si3 3 0.0 1
14 {} {0.0984508337856 0.383613624864 0.318130245672} Si4 4 0.0 1
14 {} {0.854934079441 0.539974788572 0.436535349957} Si5 5 0.0 1
14 {} {0.101446051323 0.536797866824 0.30742556815} Si6 6 0.0 1
14 {} {0.849995211786 0.459350023735 0.0632521521993} Si7 7 0.0 1
14 {} {0.845187151808 0.229629350246 0.441997130029} Si8 8 0.0 1
14 {} {0.0981751819922 0.458495114918 0.190943273397} Si9 9 0.0 1
14 {} {0.0950479744074 0.228921484425 0.314201092638} Si10 10 0.0 1
8 {} {0.346651271784 0.592718575828 0.515640619797} O1 11 0.0 1
14 {} {0.330735393743 0.655629984478 0.516504205134} Si11 12 0.0 1
8 {} {0.110469102358 0.58999717936 0.213081675788} O2 13 0.0 1
1 {} {0.0119374519451 0.593320817099 0.15181053148} H1 14 0.0 1
8 {} {0.334460736473 0.178158591143 0.540869942368} O3 15 0.0 1
1 {} {0.933353160952 0.175133949472 0.601523222746} H2 16 0.0 1
8 {} {0.0842018635882 0.177110788658 0.216173619437} O4 17 0.0 1
1 {} {0.182949735098 0.173736148396 0.155806844286} H3 18 0.0 1
14 {} {0.849276950158 0.307894341842 0.565195723063} Si12 19 0.0 1
14 {} {0.849574244377 0.384049111759 0.938173018068} Si13 20 0.0 1
14 {} {0.099332219839 0.308733612872 0.693429777374} Si14 21 0.0 1
14 {} {0.0995264219469 0.386777069463 0.812856388048} Si15 22 0.0 1
14 {} {0.851893372261 0.538428787143 0.947094629914} Si16 23 0.0 1
14 {} {0.105651685536 0.541289844622 0.826243572725} Si17 24 0.0 1
14 {} {0.850291441621 0.463544312651 0.564025265805} Si18 25 0.0 1
14 {} {0.845159815689 0.228912837105 0.942434489223} Si19 26 0.0 1
14 {} {0.0989109642682 0.465385814695 0.693138848969} Si20 27 0.0 1
14 {} {0.0953813684962 0.229901556926 0.815011516519} Si21 28 0.0 1
8 {} {0.363969869363 0.589209426678 0.0472076478767} O5 29 0.0 1
1 {} {0.263243780582 0.593678923048 0.10606501799} H4 30 0.0 1
8 {} {0.133232661931 0.599523443695 0.757031465511} O6 31 0.0 1
1 {} {0.0321335561306 0.619933295547 0.732130817869} H5 32 0.0 1
8 {} {0.33434200377 0.177148621054 0.0409127383588} O7 33 0.0 1
1 {} {0.933069745122 0.173833172881 0.101140675892} H6 34 0.0 1
8 {} {0.0845948188331 0.178903406703 0.714722128788} O8 35 0.0 1
1 {} {0.183713105143 0.175497968037 0.654514039604} H7 36 0.0 1
14 {} {0.348810636534 0.307426262016 0.0635529112157} Si22 37 0.0 1
14 {} {0.348972177648 0.38512870332 0.443238718115} Si23 38 0.0 1
14 {} {0.598807634433 0.307649124367 0.192880965465} Si24 39 0.0 1
14 {} {0.599891122655 0.383927870354 0.318482093801} Si25 40 0.0 1
14 {} {0.352929307861 0.536970237173 0.43059834995} Si26 41 0.0 1
14 {} {0.606976383167 0.537690780873 0.308869014165} Si27 42 0.0 1
14 {} {0.351289343156 0.457994053101 0.0682594571169} Si28 43 0.0 1
14 {} {0.34503584626 0.229594769499 0.441841233691} Si29 44 0.0 1
14 {} {0.60292438472 0.458935378039 0.191930551573} Si30 45 0.0 1
14 {} {0.595103535925 0.229102052064 0.314292905298} Si31 46 0.0 1
8 {} {0.851444375537 0.593367342227 0.528312534405} O9 47 0.0 1
1 {} {0.936896837282 0.621029236331 0.51559144781} H8 48 0.0 1
8 {} {0.612856854012 0.59054412313 0.213842576467} O10 49 0.0 1
1 {} {0.513089261381 0.593423214342 0.152979922987} H9 50 0.0 1
8 {} {0.834369357771 0.178223469 0.541133083801} O11 51 0.0 1
1 {} {0.433458909893 0.174910531302 0.601161441986} H10 52 0.0 1
8 {} {0.584457759275 0.177320683656 0.216165964752} O12 53 0.0 1
1 {} {0.683180295087 0.173989656368 0.155768486687} H11 54 0.0 1
14 {} {0.348700380561 0.307904970747 0.56456412329} Si32 55 0.0 1
14 {} {0.349243385604 0.38391865324 0.938741246814} Si33 56 0.0 1
14 {} {0.598682912373 0.308309500878 0.692808567183} Si34 57 0.0 1
14 {} {0.599282982553 0.386093865304 0.813119647372} Si35 58 0.0 1
14 {} {0.353081733283 0.536317475624 0.95251460576} Si36 59 0.0 1
14 {} {0.599198256876 0.539163005885 0.824285601901} Si37 60 0.0 1
14 {} {0.348546109056 0.462809060704 0.565049868334} Si38 61 0.0 1
14 {} {0.345189633764 0.228840529555 0.942599130126} Si39 62 0.0 1
14 {} {0.599749794969 0.464186024431 0.691615355378} Si40 63 0.0 1
14 {} {0.595041628994 0.229650714637 0.814939587821} Si41 64 0.0 1
8 {} {0.860174904414 0.590658584341 0.0439302226563} O13 65 0.0 1
1 {} {0.76143208207 0.593901373369 0.105166661965} H12 66 0.0 1
8 {} {0.590751549959 0.595675507325 0.741721995292} O14 67 0.0 1
14 {} {0.606784547343 0.658700060071 0.736491895592} Si42 68 0.0 1
8 {} {0.834336693841 0.177205859649 0.0407464784654} O15 69 0.0 1
1 {} {0.433083554246 0.173865730458 0.101316413663} H13 70 0.0 1
8 {} {0.584457140291 0.178576304232 0.714882206683} O16 71 0.0 1
1 {} {0.683550104472 0.175312813837 0.654600777508} H14 72 0.0 1
7 {} {0.486711064431 0.685779406645 0.612819476103} N 73 0.0 1
1 {} {0.415613952722 0.756580058211 0.667807545089} H16 74 0.0 1
9 {} {0.804368353581 0.676682121111 0.717759113} F4 75 0.0 1
9 {} {0.348608103781 0.680291042107 0.382524386567} F5 76 0.0 1
9 {} {0.538187405996 0.685417634144 0.860030613027} F3 77 0.0 1
9 {} {0.138142260922 0.67121433477 0.561818534268} F1 78 0.0 1
9 {} {0.410067890884 0.793388690767 0.685181491595} F2 79 0.0 1
9 {} {0.614422276873 0.711407926261 0.532677311237} F6 80 0.0 1
@end
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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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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end