iterations/neb0_image03_iter21.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 {} {0.848358747415 0.307101282034 0.0629054429992} Si1 1 0.0 1
14 {} {0.848770499795 0.385124760093 0.444641794021} Si2 2 0.0 1
14 {} {0.0982749280207 0.307004182024 0.193062301805} Si3 3 0.0 1
14 {} {0.0985001787615 0.383146914749 0.317853653565} Si4 4 0.0 1
14 {} {0.856190581361 0.54154350916 0.436587896686} Si5 5 0.0 1
14 {} {0.103353295361 0.537288519985 0.307045919078} Si6 6 0.0 1
14 {} {0.848319909046 0.458307610635 0.0656544733703} Si7 7 0.0 1
14 {} {0.844825020442 0.229281112307 0.442171055759} Si8 8 0.0 1
14 {} {0.0991780204299 0.458282259974 0.192815917329} Si9 9 0.0 1
14 {} {0.0947220809674 0.228568199135 0.313943365836} Si10 10 0.0 1
8 {} {0.357453017837 0.593979247604 0.51988680055} O1 11 0.0 1
14 {} {0.335935491238 0.658597738926 0.527707931742} Si11 12 0.0 1
8 {} {0.111892810294 0.589480346226 0.211393113037} O2 13 0.0 1
1 {} {0.0122479465678 0.593572443151 0.151287747676} H1 14 0.0 1
8 {} {0.333833480644 0.17781736169 0.541192838039} O3 15 0.0 1
1 {} {0.932998652675 0.174749449151 0.601648266052} H2 16 0.0 1
8 {} {0.0835845886441 0.176913802383 0.21593832865} O4 17 0.0 1
1 {} {0.182649268152 0.173335103241 0.155861537126} H3 18 0.0 1
14 {} {0.848647017315 0.307664275344 0.56441087022} Si12 19 0.0 1
14 {} {0.849099093937 0.383658498517 0.939026231658} Si13 20 0.0 1
14 {} {0.0985545406523 0.3081153466 0.693926820495} Si14 21 0.0 1
14 {} {0.0994467443466 0.386177745238 0.812338974427} Si15 22 0.0 1
14 {} {0.848421360891 0.536863720986 0.950107850475} Si16 23 0.0 1
14 {} {0.0984252874237 0.541816531445 0.822830110395} Si17 24 0.0 1
14 {} {0.850093068283 0.464000867661 0.561790392959} Si18 25 0.0 1
14 {} {0.844859945601 0.228500873526 0.942716293164} Si19 26 0.0 1
14 {} {0.0991827233277 0.464436750262 0.692192564488} Si20 27 0.0 1
14 {} {0.0948988960175 0.229426374253 0.814845489178} Si21 28 0.0 1
8 {} {0.361743824067 0.588770804562 0.0464445532091} O5 29 0.0 1
1 {} {0.262055320517 0.593581888504 0.106278226923} H4 30 0.0 1
8 {} {0.123699482756 0.598184642487 0.754185648553} O6 31 0.0 1
1 {} {0.0369546542392 0.624513852117 0.729239073404} H5 32 0.0 1
8 {} {0.333688084822 0.176953247935 0.0411378033288} O7 33 0.0 1
1 {} {0.932817174631 0.173441623536 0.101275689678} H6 34 0.0 1
8 {} {0.0838847554767 0.178602648777 0.714539023581} O8 35 0.0 1
1 {} {0.18332096498 0.175021433221 0.654621294018} H7 36 0.0 1
14 {} {0.348260852131 0.307084506598 0.0629792850198} Si22 37 0.0 1
14 {} {0.349018045712 0.384740020409 0.444093969014} Si23 38 0.0 1
14 {} {0.598348787407 0.307123352225 0.192969373262} Si24 39 0.0 1
14 {} {0.599210977146 0.383266025507 0.317766281385} Si25 40 0.0 1
14 {} {0.353752080644 0.5402058344 0.434624840045} Si26 41 0.0 1
14 {} {0.605981167612 0.538466580496 0.308658197287} Si27 42 0.0 1
14 {} {0.350741539846 0.458249909043 0.066680105669} Si28 43 0.0 1
14 {} {0.344798742892 0.22905605423 0.442046308573} Si29 44 0.0 1
14 {} {0.600459477265 0.459010793798 0.19511282683} Si30 45 0.0 1
14 {} {0.59483354501 0.228669423831 0.313895206192} Si31 46 0.0 1
8 {} {0.852433734772 0.594433454984 0.525210881456} O9 47 0.0 1
1 {} {0.944554944488 0.621293272262 0.523152444775} H8 48 0.0 1
8 {} {0.614330252303 0.589692135796 0.210450864727} O10 49 0.0 1
1 {} {0.513556831255 0.593864553897 0.151080014279} H9 50 0.0 1
8 {} {0.833725375016 0.178113270483 0.541509493355} O11 51 0.0 1
1 {} {0.432974055148 0.174429897474 0.601397709002} H10 52 0.0 1
8 {} {0.583881442976 0.177031355084 0.215840467164} O12 53 0.0 1
1 {} {0.682859064733 0.173450190631 0.155676084199} H11 54 0.0 1
14 {} {0.348293155457 0.307400408292 0.564354089889} Si32 55 0.0 1
14 {} {0.349524976766 0.383699925189 0.939433313919} Si33 56 0.0 1
14 {} {0.598469460814 0.307847945796 0.693539683625} Si34 57 0.0 1
14 {} {0.599281823884 0.385781319057 0.812205365612} Si35 58 0.0 1
14 {} {0.349797394778 0.536655396748 0.951173251267} Si36 59 0.0 1
14 {} {0.597787396291 0.540429608379 0.822230536664} Si37 60 0.0 1
14 {} {0.349934640745 0.46329570993 0.562639720103} Si38 61 0.0 1
14 {} {0.34479017159 0.228490678164 0.942824296928} Si39 62 0.0 1
14 {} {0.600183744337 0.464195233046 0.692317665707} Si40 63 0.0 1
14 {} {0.594778318184 0.229254926254 0.814862888922} Si41 64 0.0 1
8 {} {0.862175165596 0.589377872055 0.044379693529} O13 65 0.0 1
1 {} {0.762693958034 0.593664774481 0.104691006205} H12 66 0.0 1
8 {} {0.593337596171 0.5952032384 0.742402203194} O14 67 0.0 1
14 {} {0.599809963409 0.660037165615 0.741806766844} Si42 68 0.0 1
8 {} {0.833838948815 0.176982883429 0.0410875078711} O15 69 0.0 1
1 {} {0.432757026505 0.173401870741 0.101227904365} H13 70 0.0 1
8 {} {0.583734828441 0.178375165235 0.714718252583} O16 71 0.0 1
1 {} {0.683121347763 0.17493604074 0.654692930845} H14 72 0.0 1
7 {} {0.456315973824 0.684143837727 0.640448611542} N 73 0.0 1
1 {} {0.452331509775 0.72654241159 0.641741453636} H16 74 0.0 1
9 {} {0.80298659577 0.674520903934 0.721439844221} F4 75 0.0 1
9 {} {0.363119466689 0.678949201356 0.389396288276} F5 76 0.0 1
9 {} {0.556012113128 0.680553443022 0.87780751474} F3 77 0.0 1
9 {} {0.128234146058 0.668217232545 0.554147325098} F1 78 0.0 1
9 {} {0.437287788289 0.78796910874 0.656846826203} F2 79 0.0 1
9 {} {0.570842792235 0.762502420824 0.525186731768} 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
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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