iterations/neb0_image03_iter14.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 {} {0.84831849991 0.307064088138 0.0629415643506} Si1 1 0.0 1
14 {} {0.848741842709 0.385123050389 0.444652638635} Si2 2 0.0 1
14 {} {0.09820649154 0.306985870031 0.193094273949} Si3 3 0.0 1
14 {} {0.098506620788 0.383133751245 0.317858259342} Si4 4 0.0 1
14 {} {0.856052884656 0.541347979882 0.436160740493} Si5 5 0.0 1
14 {} {0.103279353117 0.537289321847 0.307060032019} Si6 6 0.0 1
14 {} {0.848377949 0.458311374925 0.0655488450671} Si7 7 0.0 1
14 {} {0.844728597536 0.229225373459 0.442174297653} Si8 8 0.0 1
14 {} {0.0991040864897 0.45827387729 0.192852439199} Si9 9 0.0 1
14 {} {0.0946497334045 0.228535253442 0.313950396925} Si10 10 0.0 1
8 {} {0.3544761243 0.592898877098 0.520976668712} O1 11 0.0 1
14 {} {0.340729413877 0.658561001777 0.525076404903} Si11 12 0.0 1
8 {} {0.111996075479 0.589445519151 0.211579698992} O2 13 0.0 1
1 {} {0.0121967691646 0.593532086875 0.151399957648} H1 14 0.0 1
8 {} {0.333783777936 0.17779655022 0.541215075441} O3 15 0.0 1
1 {} {0.932910675199 0.174747793953 0.601684228477} H2 16 0.0 1
8 {} {0.0835780738773 0.176890531629 0.215985604712} O4 17 0.0 1
1 {} {0.182554665169 0.173328365202 0.155879556739} H3 18 0.0 1
14 {} {0.848493953537 0.307635788643 0.564359604497} Si12 19 0.0 1
14 {} {0.849118633007 0.383599582196 0.939036254806} Si13 20 0.0 1
14 {} {0.0984245733599 0.308081170455 0.693856460288} Si14 21 0.0 1
14 {} {0.0994299429744 0.386179956895 0.812247903889} Si15 22 0.0 1
14 {} {0.849490601987 0.536829257794 0.950216692967} Si16 23 0.0 1
14 {} {0.0982565184591 0.539861225062 0.824491873305} Si17 24 0.0 1
14 {} {0.850151744076 0.464007034556 0.561886229176} Si18 25 0.0 1
14 {} {0.844731416185 0.228463439185 0.942790413777} Si19 26 0.0 1
14 {} {0.0993268240327 0.464471332284 0.692206732359} Si20 27 0.0 1
14 {} {0.0947790207495 0.229380844973 0.814859336803} Si21 28 0.0 1
8 {} {0.361480875664 0.588785542465 0.0462230154539} O5 29 0.0 1
1 {} {0.261883947009 0.593525671952 0.10639076377} H4 30 0.0 1
8 {} {0.119021695395 0.598928806441 0.752364610411} O6 31 0.0 1
1 {} {0.0379174986563 0.624881949259 0.728693941216} H5 32 0.0 1
8 {} {0.333660917505 0.176911880072 0.0411176438182} O7 33 0.0 1
1 {} {0.932711073467 0.173435762486 0.101302620079} H6 34 0.0 1
8 {} {0.0838597616387 0.17855205614 0.714613007167} O8 35 0.0 1
1 {} {0.183220239336 0.175001126672 0.654657774217} H7 36 0.0 1
14 {} {0.348184531037 0.307049073922 0.0630179056745} Si22 37 0.0 1
14 {} {0.348999302107 0.384717938403 0.444130962132} Si23 38 0.0 1
14 {} {0.598299552293 0.307076166872 0.19296585945} Si24 39 0.0 1
14 {} {0.599146949619 0.383252141956 0.31768827372} Si25 40 0.0 1
14 {} {0.353521641155 0.539350448565 0.433756099262} Si26 41 0.0 1
14 {} {0.605851037904 0.538505878421 0.30873842825} Si27 42 0.0 1
14 {} {0.350511605411 0.458210192251 0.0665480519313} Si28 43 0.0 1
14 {} {0.344718172173 0.229023042482 0.442080114335} Si29 44 0.0 1
14 {} {0.600327213024 0.459036296581 0.195086205509} Si30 45 0.0 1
14 {} {0.594727828668 0.228603368014 0.31386341852} Si31 46 0.0 1
8 {} {0.851503622717 0.594522542524 0.524525809255} O9 47 0.0 1
1 {} {0.944421042842 0.621273071827 0.523472782828} H8 48 0.0 1
8 {} {0.614722868982 0.589516599336 0.210043112655} O10 49 0.0 1
1 {} {0.513356198393 0.593767134507 0.150904236054} H9 50 0.0 1
8 {} {0.833701540984 0.17808431659 0.541526471291} O11 51 0.0 1
1 {} {0.432856742297 0.174440097269 0.601443543284} H10 52 0.0 1
8 {} {0.583865233446 0.176967406881 0.215858567494} O12 53 0.0 1
1 {} {0.682758839817 0.173419483702 0.155659765068} H11 54 0.0 1
14 {} {0.348205828611 0.307382641002 0.564321554705} Si32 55 0.0 1
14 {} {0.349424105379 0.383620977785 0.939372280615} Si33 56 0.0 1
14 {} {0.598354234947 0.307810479734 0.693520079442} Si34 57 0.0 1
14 {} {0.599260873916 0.385716466562 0.81223710194} Si35 58 0.0 1
14 {} {0.349733191041 0.536638134019 0.951386667686} Si36 59 0.0 1
14 {} {0.59808387231 0.540024075906 0.822466176599} Si37 60 0.0 1
14 {} {0.349904080692 0.463168816143 0.562660331187} Si38 61 0.0 1
14 {} {0.344676674497 0.228453965133 0.942880926473} Si39 62 0.0 1
14 {} {0.600149445718 0.464065372702 0.692224867539} Si40 63 0.0 1
14 {} {0.59467356706 0.229223874741 0.814867179568} Si41 64 0.0 1
8 {} {0.862227065997 0.589340002473 0.0440783644444} O13 65 0.0 1
1 {} {0.762509851664 0.593527930248 0.104847827502} H12 66 0.0 1
8 {} {0.593047101585 0.595156607152 0.742481024184} O14 67 0.0 1
14 {} {0.600488265715 0.660014814204 0.741215062085} Si42 68 0.0 1
8 {} {0.833828680169 0.176937140828 0.041068493637} O15 69 0.0 1
1 {} {0.432663520857 0.173380217383 0.101225310428} H13 70 0.0 1
8 {} {0.583712012343 0.178347232806 0.714777367903} O16 71 0.0 1
1 {} {0.683017712475 0.1749343772 0.654721793618} H14 72 0.0 1
7 {} {0.461075136872 0.686210867543 0.638717803968} N 73 0.0 1
1 {} {0.453822601624 0.727917739055 0.640911172648} H16 74 0.0 1
9 {} {0.803065442124 0.674360467223 0.721502364218} F4 75 0.0 1
9 {} {0.362568711564 0.679738872365 0.388423704334} F5 76 0.0 1
9 {} {0.555868600438 0.680584400518 0.876396965288} F3 77 0.0 1
9 {} {0.134646318155 0.668177068373 0.553006566339} F1 78 0.0 1
9 {} {0.431937575799 0.790198082146 0.661475596805} F2 79 0.0 1
9 {} {0.569473404209 0.761665397551 0.530749575518} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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
@data
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@Columns Subset
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