./iterations/neb0_image04_iter70.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848405598717 0.307260811498 0.0630309423814} Si1 1 0.0 1
14 {} {0.848545874398 0.385310367949 0.44490423431} Si2 2 0.0 1
14 {} {0.0984142683606 0.307091651037 0.193225599273} Si3 3 0.0 1
14 {} {0.0982933128994 0.38337356717 0.318102479191} Si4 4 0.0 1
14 {} {0.856210530619 0.541005760727 0.436824363729} Si5 5 0.0 1
14 {} {0.103095177782 0.537328191221 0.307114761163} Si6 6 0.0 1
14 {} {0.850025941115 0.458836720065 0.064514140286} Si7 7 0.0 1
14 {} {0.845267078518 0.229288842034 0.442169098526} Si8 8 0.0 1
14 {} {0.0992365293046 0.458350810115 0.192474817793} Si9 9 0.0 1
14 {} {0.0951722536976 0.228551642249 0.314034497298} Si10 10 0.0 1
8 {} {0.353568511886 0.593735501835 0.51977903476} O1 11 0.0 1
14 {} {0.336383216966 0.658234856077 0.521057871871} Si11 12 0.0 1
8 {} {0.110736592231 0.589746550872 0.211878604569} O2 13 0.0 1
1 {} {0.0111022089997 0.593514579309 0.15142628623} H1 14 0.0 1
8 {} {0.33414127884 0.17805325952 0.541185773384} O3 15 0.0 1
1 {} {0.93328513223 0.174672095944 0.601523628001} H2 16 0.0 1
8 {} {0.0838791551692 0.176899177837 0.216018924665} O4 17 0.0 1
1 {} {0.182846578335 0.173257416452 0.155889061975} H3 18 0.0 1
14 {} {0.848942864398 0.30772348134 0.564580295655} Si12 19 0.0 1
14 {} {0.849371978168 0.38390981239 0.938948876672} Si13 20 0.0 1
14 {} {0.0990378139745 0.308268138208 0.693745639353} Si14 21 0.0 1
14 {} {0.0992749273679 0.386387998444 0.812231381487} Si15 22 0.0 1
14 {} {0.851136650294 0.537873779297 0.949320066129} Si16 23 0.0 1
14 {} {0.101735518935 0.541619027844 0.824686029892} Si17 24 0.0 1
14 {} {0.849926882687 0.46403607248 0.562752781776} Si18 25 0.0 1
14 {} {0.845188623617 0.228489399244 0.942566391303} Si19 26 0.0 1
14 {} {0.0989000972366 0.465140529278 0.693447409405} Si20 27 0.0 1
14 {} {0.095312244412 0.229438484164 0.814709181969} Si21 28 0.0 1
8 {} {0.362952048675 0.588910474856 0.0477769078363} O5 29 0.0 1
1 {} {0.262137268759 0.593913515942 0.106520599268} H4 30 0.0 1
8 {} {0.123382163642 0.598702397331 0.752524162539} O6 31 0.0 1
1 {} {0.0258642747966 0.622485747412 0.737160621979} H5 32 0.0 1
8 {} {0.334002717351 0.176868594333 0.0410570333689} O7 33 0.0 1
1 {} {0.932992385241 0.173344755716 0.101124105931} H6 34 0.0 1
8 {} {0.0841971430686 0.178559840005 0.714573141811} O8 35 0.0 1
1 {} {0.183576277165 0.174930656025 0.654623416889} H7 36 0.0 1
14 {} {0.348314513294 0.307007395224 0.063044820449} Si22 37 0.0 1
14 {} {0.348855469281 0.38527890101 0.444250868298} Si23 38 0.0 1
14 {} {0.598287057333 0.307228155875 0.193277755691} Si24 39 0.0 1
14 {} {0.599123198541 0.383611571567 0.317871749045} Si25 40 0.0 1
14 {} {0.353711226894 0.539857629177 0.434063433632} Si26 41 0.0 1
14 {} {0.606541919136 0.538237041293 0.308744318707} Si27 42 0.0 1
14 {} {0.350866226058 0.458010880911 0.0670540919203} Si28 43 0.0 1
14 {} {0.345213019485 0.229276642033 0.442003450398} Si29 44 0.0 1
14 {} {0.601994873593 0.458924816858 0.193438778843} Si30 45 0.0 1
14 {} {0.595225589723 0.228612006466 0.314035895467} Si31 46 0.0 1
8 {} {0.854309476391 0.59353750406 0.527521785314} O9 47 0.0 1
1 {} {0.937410009991 0.622656370235 0.51727124376} H8 48 0.0 1
8 {} {0.614418338866 0.590033641113 0.211984256396} O10 49 0.0 1
1 {} {0.5131406129 0.594079754752 0.152858895835} H9 50 0.0 1
8 {} {0.834048424564 0.178073795414 0.541383258124} O11 51 0.0 1
1 {} {0.433391736362 0.174478812571 0.601223903013} H10 52 0.0 1
8 {} {0.584169333515 0.176955506422 0.215998344174} O12 53 0.0 1
1 {} {0.683081436965 0.173392437927 0.155778729851} H11 54 0.0 1
14 {} {0.34863668977 0.307758360317 0.564157675756} Si32 55 0.0 1
14 {} {0.349078768722 0.383617460222 0.939293642762} Si33 56 0.0 1
14 {} {0.598600036703 0.307917391704 0.693379647786} Si34 57 0.0 1
14 {} {0.599224169986 0.385803657803 0.812412946966} Si35 58 0.0 1
14 {} {0.350878343196 0.536759024919 0.952152090146} Si36 59 0.0 1
14 {} {0.598620500836 0.540175267056 0.823789073909} Si37 60 0.0 1
14 {} {0.348968667408 0.46368076226 0.563477771809} Si38 61 0.0 1
14 {} {0.345110017064 0.228387289288 0.942688191535} Si39 62 0.0 1
14 {} {0.599659755289 0.4642211667 0.692671529565} Si40 63 0.0 1
14 {} {0.595059588661 0.229248540711 0.814739426823} Si41 64 0.0 1
8 {} {0.861801522242 0.590160653254 0.0447428889284} O13 65 0.0 1
1 {} {0.761638636364 0.594236782602 0.104760601101} H12 66 0.0 1
8 {} {0.592853214951 0.595401409149 0.74261379164} O14 67 0.0 1
14 {} {0.604981796272 0.660006013092 0.738383260498} Si42 68 0.0 1
8 {} {0.834055702789 0.176948705233 0.0409314859219} O15 69 0.0 1
1 {} {0.432988643859 0.173335285835 0.1012222757} H13 70 0.0 1
8 {} {0.584142924358 0.178313640426 0.714750923613} O16 71 0.0 1
1 {} {0.683475075657 0.174814033838 0.654703991281} H14 72 0.0 1
7 {} {0.47238284519 0.68577537175 0.626571237568} N 73 0.0 1
1 {} {0.433002542378 0.746131125318 0.655494204925} H16 74 0.0 1
9 {} {0.80550216764 0.674639181393 0.719120081756} F4 75 0.0 1
9 {} {0.365516593312 0.678663392621 0.384804204049} F5 76 0.0 1
9 {} {0.556987567856 0.67982638851 0.87326753379} F3 77 0.0 1
9 {} {0.131897754955 0.668796998268 0.547394559878} F1 78 0.0 1
9 {} {0.417586901685 0.785223482455 0.673871180982} F2 79 0.0 1
9 {} {0.58474858477 0.740225556426 0.523549460634} F6 80 0.0 1
@end
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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}}}
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@data
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end