iterations/neb0_image04_iter62.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 {} {0.848428422729 0.307155535357 0.062999567233} Si1 1 0.0 1
14 {} {0.848613742513 0.38529782009 0.444948077795} Si2 2 0.0 1
14 {} {0.0984269324452 0.307040204601 0.193205650246} Si3 3 0.0 1
14 {} {0.0984891711861 0.383349574592 0.318054900226} Si4 4 0.0 1
14 {} {0.856358090413 0.541079216788 0.436842370299} Si5 5 0.0 1
14 {} {0.102605090041 0.537324809742 0.306758117188} Si6 6 0.0 1
14 {} {0.850099649976 0.458944639907 0.0643411320222} Si7 7 0.0 1
14 {} {0.845220134413 0.229288229678 0.442201104198} Si8 8 0.0 1
14 {} {0.0991791073794 0.458433884754 0.192617129007} Si9 9 0.0 1
14 {} {0.0950972008347 0.22853727577 0.313980654677} Si10 10 0.0 1
8 {} {0.352341589373 0.593407128269 0.520045378193} O1 11 0.0 1
14 {} {0.338230286288 0.658167612934 0.521544300687} Si11 12 0.0 1
8 {} {0.111013852974 0.589731419653 0.211880366942} O2 13 0.0 1
1 {} {0.0112171679496 0.593432923867 0.151465577499} H1 14 0.0 1
8 {} {0.334125646322 0.178013005669 0.541173967105} O3 15 0.0 1
1 {} {0.933221134534 0.17466339937 0.601524248569} H2 16 0.0 1
8 {} {0.0838027151383 0.176882413163 0.215982234695} O4 17 0.0 1
1 {} {0.182793966891 0.173243718978 0.155875365743} H3 18 0.0 1
14 {} {0.84889452507 0.307683782971 0.564537048728} Si12 19 0.0 1
14 {} {0.849342572978 0.383906180244 0.938983067978} Si13 20 0.0 1
14 {} {0.0990525004647 0.308279834765 0.693855164244} Si14 21 0.0 1
14 {} {0.0993612946868 0.38645407693 0.812061755982} Si15 22 0.0 1
14 {} {0.851137807509 0.537842474089 0.949263453825} Si16 23 0.0 1
14 {} {0.10152872128 0.541704235013 0.8246324459} Si17 24 0.0 1
14 {} {0.849995599993 0.464047968609 0.562887134792} Si18 25 0.0 1
14 {} {0.845138792996 0.228442040734 0.942606958634} Si19 26 0.0 1
14 {} {0.0990663728293 0.465098480638 0.693199187771} Si20 27 0.0 1
14 {} {0.0952691130031 0.2294206239 0.814688379602} Si21 28 0.0 1
8 {} {0.362824313042 0.588859634696 0.047565218722} O5 29 0.0 1
1 {} {0.262099754712 0.59393069172 0.10650532986} H4 30 0.0 1
8 {} {0.124337583885 0.598549558228 0.752145967199} O6 31 0.0 1
1 {} {0.0262064145324 0.622522114095 0.737095670288} H5 32 0.0 1
8 {} {0.333948567058 0.176876666738 0.0410855624445} O7 33 0.0 1
1 {} {0.932975532789 0.173333182919 0.101143006221} H6 34 0.0 1
8 {} {0.0841611464427 0.178535840646 0.714570993332} O8 35 0.0 1
1 {} {0.183511352335 0.174899203806 0.654614582} H7 36 0.0 1
14 {} {0.348263167179 0.306984121197 0.06297222181} Si22 37 0.0 1
14 {} {0.348744044845 0.385420649652 0.444673684397} Si23 38 0.0 1
14 {} {0.598238829832 0.307119310322 0.193229615201} Si24 39 0.0 1
14 {} {0.598877929646 0.383540024067 0.317874191445} Si25 40 0.0 1
14 {} {0.353517593106 0.539967851698 0.434047542785} Si26 41 0.0 1
14 {} {0.607072244024 0.538128451764 0.308268792166} Si27 42 0.0 1
14 {} {0.350604927598 0.458029509786 0.0668852481201} Si28 43 0.0 1
14 {} {0.345151220422 0.22925953187 0.442058204398} Si29 44 0.0 1
14 {} {0.60190976378 0.458887306396 0.193280276512} Si30 45 0.0 1
14 {} {0.595164238447 0.228577728822 0.314022043069} Si31 46 0.0 1
8 {} {0.854684794993 0.593552201365 0.527300604259} O9 47 0.0 1
1 {} {0.937781685688 0.622678138833 0.517613858932} H8 48 0.0 1
8 {} {0.614365306827 0.589981869252 0.211829953704} O10 49 0.0 1
1 {} {0.512965341804 0.594079691373 0.152630524315} H9 50 0.0 1
8 {} {0.833981318017 0.178076333577 0.541410313562} O11 51 0.0 1
1 {} {0.433324933796 0.174436448052 0.601243269095} H10 52 0.0 1
8 {} {0.584101008527 0.176943609508 0.215949711325} O12 53 0.0 1
1 {} {0.683049298527 0.173384056488 0.155766074061} H11 54 0.0 1
14 {} {0.348644934956 0.307799278351 0.564017628546} Si32 55 0.0 1
14 {} {0.34904953106 0.38359390182 0.939263640694} Si33 56 0.0 1
14 {} {0.598514266957 0.307935820543 0.693498457133} Si34 57 0.0 1
14 {} {0.599059138109 0.385870841151 0.812191077227} Si35 58 0.0 1
14 {} {0.350503545624 0.536676107523 0.952364318965} Si36 59 0.0 1
14 {} {0.598497972559 0.540081906044 0.823938514837} Si37 60 0.0 1
14 {} {0.348841653968 0.463616979052 0.563539650587} Si38 61 0.0 1
14 {} {0.345073026085 0.228394778835 0.942724332307} Si39 62 0.0 1
14 {} {0.599362613917 0.464169306465 0.692432995869} Si40 63 0.0 1
14 {} {0.595037352552 0.229260939075 0.81468938125} Si41 64 0.0 1
8 {} {0.861758311133 0.590030894142 0.0447237490036} O13 65 0.0 1
1 {} {0.761579092622 0.594224089671 0.104837667541} H12 66 0.0 1
8 {} {0.594059630827 0.595139973397 0.743200491917} O14 67 0.0 1
14 {} {0.603720027032 0.659991913335 0.737848475677} Si42 68 0.0 1
8 {} {0.833980769521 0.176920370372 0.0409937521825} O15 69 0.0 1
1 {} {0.432943948471 0.173322975132 0.101226585209} H13 70 0.0 1
8 {} {0.584097383897 0.178309616407 0.714743509363} O16 71 0.0 1
1 {} {0.683409383952 0.17479640761 0.654693921819} H14 72 0.0 1
7 {} {0.471518428569 0.685822598938 0.627496724566} N 73 0.0 1
1 {} {0.433781657579 0.746771361375 0.655556623255} H16 74 0.0 1
9 {} {0.80571287696 0.674593204608 0.71972320461} F4 75 0.0 1
9 {} {0.363523805622 0.678880234618 0.38498376914} F5 76 0.0 1
9 {} {0.557571356991 0.67986130452 0.87421903444} F3 77 0.0 1
9 {} {0.132442278217 0.668584852897 0.54672974147} F1 78 0.0 1
9 {} {0.416248576027 0.78443108266 0.675660499387} F2 79 0.0 1
9 {} {0.587197540633 0.741927333266 0.52101647354} 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