./iterations/neb0_image03_iter73.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848439842171 0.307302355063 0.063113093644} Si1 1 0.0 1
14 {} {0.848713431205 0.38524372263 0.444905974789} Si2 2 0.0 1
14 {} {0.0984306022329 0.307137214698 0.193167562722} Si3 3 0.0 1
14 {} {0.0984491693387 0.383323023351 0.318135432471} Si4 4 0.0 1
14 {} {0.855892445368 0.540897562813 0.436838712794} Si5 5 0.0 1
14 {} {0.103673071063 0.537489527545 0.307720905063} Si6 6 0.0 1
14 {} {0.850502319705 0.458904964989 0.064607651637} Si7 7 0.0 1
14 {} {0.84527199203 0.229368026534 0.442152832867} Si8 8 0.0 1
14 {} {0.0996702927876 0.458436252403 0.19312798996} Si9 9 0.0 1
14 {} {0.0951678524076 0.228641631818 0.314023837867} Si10 10 0.0 1
8 {} {0.354456575367 0.593168488319 0.522110811154} O1 11 0.0 1
14 {} {0.33110592359 0.657203406679 0.528751354034} Si11 12 0.0 1
8 {} {0.11071592009 0.589771638892 0.211881670096} O2 13 0.0 1
1 {} {0.0110325884289 0.593441289449 0.15132182589} H1 14 0.0 1
8 {} {0.334229475738 0.178044099296 0.541148341474} O3 15 0.0 1
1 {} {0.933344985575 0.174772118415 0.601513160237} H2 16 0.0 1
8 {} {0.0839883340479 0.17691542033 0.216068448225} O4 17 0.0 1
1 {} {0.18290932016 0.17335743794 0.155869833739} H3 18 0.0 1
14 {} {0.849005817442 0.307751927411 0.564633987934} Si12 19 0.0 1
14 {} {0.849477976513 0.38386337744 0.939089338963} Si13 20 0.0 1
14 {} {0.099046996245 0.308353459726 0.693794145864} Si14 21 0.0 1
14 {} {0.0994581621196 0.386522747729 0.812340360074} Si15 22 0.0 1
14 {} {0.851243492983 0.537825407114 0.949145749632} Si16 23 0.0 1
14 {} {0.102378388627 0.541532874094 0.824936616588} Si17 24 0.0 1
14 {} {0.849960221359 0.463944357752 0.562919990442} Si18 25 0.0 1
14 {} {0.84522531833 0.228592431864 0.942605037483} Si19 26 0.0 1
14 {} {0.0990444703962 0.46538548298 0.69363576323} Si20 27 0.0 1
14 {} {0.0953434920614 0.229513178362 0.814770019149} Si21 28 0.0 1
8 {} {0.363204558803 0.588792794707 0.0478233447864} O5 29 0.0 1
1 {} {0.262322889666 0.593869340431 0.106470704912} H4 30 0.0 1
8 {} {0.125092094085 0.598806831686 0.754165951688} O6 31 0.0 1
1 {} {0.0261408044738 0.622202827296 0.736256889808} H5 32 0.0 1
8 {} {0.334095815618 0.176887693923 0.0410272484176} O7 33 0.0 1
1 {} {0.933050353358 0.173447508224 0.101143506263} H6 34 0.0 1
8 {} {0.0842911650515 0.178608704459 0.714536720466} O8 35 0.0 1
1 {} {0.18366688441 0.175055759465 0.654535012911} H7 36 0.0 1
14 {} {0.348389475976 0.307084232922 0.0630926537615} Si22 37 0.0 1
14 {} {0.34897512983 0.385367702215 0.444328424895} Si23 38 0.0 1
14 {} {0.598362296927 0.307313989584 0.193229775128} Si24 39 0.0 1
14 {} {0.599299713465 0.383632509278 0.317891057894} Si25 40 0.0 1
14 {} {0.354116942569 0.540122183839 0.434701317426} Si26 41 0.0 1
14 {} {0.606007419375 0.538409203401 0.309129782774} Si27 42 0.0 1
14 {} {0.350842797021 0.457996968736 0.0671730027171} Si28 43 0.0 1
14 {} {0.3452301919 0.229343203897 0.442000369805} Si29 44 0.0 1
14 {} {0.601938918345 0.459064628666 0.193759230467} Si30 45 0.0 1
14 {} {0.595261086776 0.228727084781 0.314021851105} Si31 46 0.0 1
8 {} {0.853846540619 0.593302016994 0.527705815862} O9 47 0.0 1
1 {} {0.937759618285 0.622421777224 0.517902763818} H8 48 0.0 1
8 {} {0.614465463688 0.590163560549 0.212178822182} O10 49 0.0 1
1 {} {0.513210259597 0.594109971159 0.153003953103} H9 50 0.0 1
8 {} {0.834111596946 0.178080753988 0.541334393525} O11 51 0.0 1
1 {} {0.433477379703 0.174559439444 0.601228598638} H10 52 0.0 1
8 {} {0.58426831058 0.17701140873 0.216017896005} O12 53 0.0 1
1 {} {0.683145591574 0.173516758304 0.155747311078} H11 54 0.0 1
14 {} {0.348671513639 0.307802940067 0.564258037219} Si32 55 0.0 1
14 {} {0.349232869995 0.383654218105 0.939411951453} Si33 56 0.0 1
14 {} {0.598686028453 0.307917922655 0.693410614726} Si34 57 0.0 1
14 {} {0.599260065033 0.385773677939 0.812535407324} Si35 58 0.0 1
14 {} {0.350902676086 0.536573168462 0.952275333883} Si36 59 0.0 1
14 {} {0.598758067957 0.539691643443 0.824202937468} Si37 60 0.0 1
14 {} {0.348980649516 0.463913308376 0.563281015814} Si38 61 0.0 1
14 {} {0.34518893055 0.228480332501 0.942706398847} Si39 62 0.0 1
14 {} {0.599584710038 0.464129428194 0.692745059106} Si40 63 0.0 1
14 {} {0.595142086983 0.22927061356 0.814756422179} Si41 64 0.0 1
8 {} {0.861735085085 0.590107155133 0.0448875325682} O13 65 0.0 1
1 {} {0.761560776619 0.594344572559 0.104819401435} H12 66 0.0 1
8 {} {0.593559418586 0.594391445667 0.74332290968} O14 67 0.0 1
14 {} {0.59651412869 0.658732461059 0.743182459367} Si42 68 0.0 1
8 {} {0.834160627163 0.176980461503 0.040896191655} O15 69 0.0 1
1 {} {0.433044572415 0.173444969567 0.101254792227} H13 70 0.0 1
8 {} {0.584234326562 0.178286092616 0.714740276475} O16 71 0.0 1
1 {} {0.683545670135 0.174907745148 0.654623770724} H14 72 0.0 1
7 {} {0.447654576143 0.683353447183 0.644695851744} N 73 0.0 1
1 {} {0.438279224865 0.725514458672 0.650057683647} H16 74 0.0 1
9 {} {0.796915973734 0.674842467035 0.717889466236} F4 75 0.0 1
9 {} {0.366978029236 0.679610573928 0.39326282099} F5 76 0.0 1
9 {} {0.560639415415 0.679361856073 0.880359478877} F3 77 0.0 1
9 {} {0.123637432334 0.667967930081 0.546052712152} F1 78 0.0 1
9 {} {0.457388834599 0.786246081818 0.636256100925} F2 79 0.0 1
9 {} {0.581035095127 0.764533067247 0.513629894255} 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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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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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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