./iterations/neb0_image04_iter25.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 {} {0.848351526417 0.30712771649 0.0628897666393} Si1 1 0.0 1
14 {} {0.848722771426 0.385125328477 0.444639896041} Si2 2 0.0 1
14 {} {0.0982834443914 0.306992089851 0.193032738829} Si3 3 0.0 1
14 {} {0.0984276550272 0.383153987098 0.317810929626} Si4 4 0.0 1
14 {} {0.855939116268 0.541545479066 0.436861825176} Si5 5 0.0 1
14 {} {0.10341284066 0.537370265724 0.307083249742} Si6 6 0.0 1
14 {} {0.848366572774 0.458297824765 0.065680239998} Si7 7 0.0 1
14 {} {0.844909040666 0.229322657363 0.442172125718} Si8 8 0.0 1
14 {} {0.0992498718071 0.458320817821 0.192715251359} Si9 9 0.0 1
14 {} {0.0948071373855 0.228573581525 0.313940119068} Si10 10 0.0 1
8 {} {0.360184965802 0.594777920971 0.517524371321} O1 11 0.0 1
14 {} {0.333305637123 0.659586592808 0.526820454857} Si11 12 0.0 1
8 {} {0.111834365916 0.589476999426 0.211539723262} O2 13 0.0 1
1 {} {0.0122182405887 0.593571235979 0.151258599117} H1 14 0.0 1
8 {} {0.333871471987 0.177854733246 0.541194728536} O3 15 0.0 1
1 {} {0.933044839268 0.174748776697 0.601593071242} H2 16 0.0 1
8 {} {0.0835834301268 0.176939003368 0.215902249984} O4 17 0.0 1
1 {} {0.182694530832 0.173331475489 0.155866399346} H3 18 0.0 1
14 {} {0.848722921335 0.307669197954 0.564466644291} Si12 19 0.0 1
14 {} {0.849102412789 0.38369425984 0.939077260482} Si13 20 0.0 1
14 {} {0.0986059436401 0.308117774819 0.693972150899} Si14 21 0.0 1
14 {} {0.0994435528688 0.386169326637 0.812498967861} Si15 22 0.0 1
14 {} {0.847947077628 0.537052662378 0.949710665626} Si16 23 0.0 1
14 {} {0.0986672469378 0.542727705761 0.82257256504} Si17 24 0.0 1
14 {} {0.850022392543 0.463992959495 0.561722792204} Si18 25 0.0 1
14 {} {0.844992701804 0.228519792287 0.942686814672} Si19 26 0.0 1
14 {} {0.0989660074984 0.464635612597 0.692462835298} Si20 27 0.0 1
14 {} {0.0950199529545 0.22942554113 0.814821175997} Si21 28 0.0 1
8 {} {0.362315924786 0.588671717481 0.0463853702071} O5 29 0.0 1
1 {} {0.262226982036 0.593602279095 0.106014230057} H4 30 0.0 1
8 {} {0.129237687596 0.599282535135 0.754285728773} O6 31 0.0 1
1 {} {0.0357101135237 0.622876496726 0.731013384876} H5 32 0.0 1
8 {} {0.333685864907 0.176981625349 0.0411468548171} O7 33 0.0 1
1 {} {0.932869534526 0.173434193875 0.101231417618} H6 34 0.0 1
8 {} {0.0838851838948 0.178633123199 0.714460235148} O8 35 0.0 1
1 {} {0.183387984806 0.175018935173 0.654600620386} H7 36 0.0 1
14 {} {0.348325255227 0.30709409999 0.0629479995746} Si22 37 0.0 1
14 {} {0.349051421147 0.384840880163 0.444087657017} Si23 38 0.0 1
14 {} {0.598364289611 0.307152906213 0.192999143959} Si24 39 0.0 1
14 {} {0.599267589465 0.383230336956 0.317866120122} Si25 40 0.0 1
14 {} {0.354254154999 0.540868823522 0.435144453514} Si26 41 0.0 1
14 {} {0.606156413394 0.538364483871 0.308331730868} Si27 42 0.0 1
14 {} {0.350840421228 0.458322160002 0.0667031026825} Si28 43 0.0 1
14 {} {0.344926036566 0.229078378652 0.442033372079} Si29 44 0.0 1
14 {} {0.600549154196 0.458872120523 0.194824219039} Si30 45 0.0 1
14 {} {0.594936210517 0.228696266649 0.313893257909} Si31 46 0.0 1
8 {} {0.852194070833 0.594181974212 0.525784331956} O9 47 0.0 1
1 {} {0.943921180687 0.621389473595 0.521864362169} H8 48 0.0 1
8 {} {0.613862138225 0.589783557885 0.211349691075} O10 49 0.0 1
1 {} {0.513522769164 0.593854744925 0.151366828556} H9 50 0.0 1
8 {} {0.833738913323 0.178153895403 0.541491821547} O11 51 0.0 1
1 {} {0.433063230534 0.174419830387 0.60134779227} H10 52 0.0 1
8 {} {0.583897733463 0.177075500875 0.215819733588} O12 53 0.0 1
1 {} {0.682912803141 0.173460892482 0.155692826697} H11 54 0.0 1
14 {} {0.348347694283 0.307432792294 0.564350586847} Si32 55 0.0 1
14 {} {0.349547488804 0.383755202525 0.939578018315} Si33 56 0.0 1
14 {} {0.598509845201 0.30786276587 0.693528926144} Si34 57 0.0 1
14 {} {0.599262206922 0.385826602841 0.812190542614} Si35 58 0.0 1
14 {} {0.34881869871 0.536708716197 0.950928735124} Si36 59 0.0 1
14 {} {0.596925322127 0.540381714876 0.822746535481} Si37 60 0.0 1
14 {} {0.349830442045 0.463522073487 0.562749471645} Si38 61 0.0 1
14 {} {0.344922436153 0.22849900215 0.942791814945} Si39 62 0.0 1
14 {} {0.600235828619 0.46430482299 0.692501069003} Si40 63 0.0 1
14 {} {0.594919596147 0.229267890923 0.814825630032} Si41 64 0.0 1
8 {} {0.86209639598 0.589321090036 0.0443572478187} O13 65 0.0 1
1 {} {0.762636764715 0.593810387918 0.104666217947} H12 66 0.0 1
8 {} {0.59351643874 0.595378218235 0.743252631128} O14 67 0.0 1
14 {} {0.600870354517 0.660937160495 0.739446086792} Si42 68 0.0 1
8 {} {0.833841587675 0.177024107844 0.0410942368108} O15 69 0.0 1
1 {} {0.432791175103 0.173406756269 0.101206226964} H13 70 0.0 1
8 {} {0.583747714534 0.178402133958 0.714661435462} O16 71 0.0 1
1 {} {0.683183098241 0.174922454482 0.654686356668} H14 72 0.0 1
7 {} {0.462406001657 0.685028424158 0.635066729771} N 73 0.0 1
1 {} {0.438495697774 0.744371074492 0.652437582309} H16 74 0.0 1
9 {} {0.804496738589 0.674915437737 0.720969732197} F4 75 0.0 1
9 {} {0.363201619573 0.677527097481 0.388737576045} F5 76 0.0 1
9 {} {0.554912812504 0.680334914868 0.876645552072} F3 77 0.0 1
9 {} {0.124931151787 0.668653338495 0.556021141473} F1 78 0.0 1
9 {} {0.421548489666 0.77967244375 0.672232333232} F2 79 0.0 1
9 {} {0.592246348546 0.747705132017 0.507375007211} 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
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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
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end