iterations/neb0_image04_iter35.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 {} {0.848316599454 0.307122855942 0.0629530287777} Si1 1 0.0 1
14 {} {0.848700930481 0.385122647728 0.444552571313} Si2 2 0.0 1
14 {} {0.0982718993944 0.306999113838 0.192984310902} Si3 3 0.0 1
14 {} {0.0984575230013 0.383136158417 0.317909610879} Si4 4 0.0 1
14 {} {0.855473109181 0.541287930055 0.436821810214} Si5 5 0.0 1
14 {} {0.103901384623 0.537471117712 0.307424759853} Si6 6 0.0 1
14 {} {0.848941800532 0.458337275338 0.0653150780531} Si7 7 0.0 1
14 {} {0.84493886733 0.229302939572 0.442201441177} Si8 8 0.0 1
14 {} {0.0994210080465 0.458338025531 0.192867057585} Si9 9 0.0 1
14 {} {0.094820090768 0.228552972087 0.313911506347} Si10 10 0.0 1
8 {} {0.357693566282 0.594327183789 0.518396991273} O1 11 0.0 1
14 {} {0.334526618768 0.658739675787 0.525606851426} Si11 12 0.0 1
8 {} {0.111699104684 0.589516402173 0.211533978248} O2 13 0.0 1
1 {} {0.0120190526393 0.593556801784 0.151224187726} H1 14 0.0 1
8 {} {0.333897268313 0.177852162554 0.541200210606} O3 15 0.0 1
1 {} {0.933054625115 0.174735810623 0.601582929419} H2 16 0.0 1
8 {} {0.0836107266803 0.17692495832 0.215919048816} O4 17 0.0 1
1 {} {0.182682096384 0.173316529473 0.155866723794} H3 18 0.0 1
14 {} {0.848717002926 0.307663591932 0.564518547214} Si12 19 0.0 1
14 {} {0.849070784325 0.383593167181 0.938961928798} Si13 20 0.0 1
14 {} {0.0986482386197 0.308086200385 0.693828733849} Si14 21 0.0 1
14 {} {0.0994173609447 0.386202758245 0.812637623029} Si15 22 0.0 1
14 {} {0.849134049812 0.537338905284 0.949016043702} Si16 23 0.0 1
14 {} {0.0996718047697 0.541719578191 0.822947608759} Si17 24 0.0 1
14 {} {0.850014267706 0.464020738885 0.561872293975} Si18 25 0.0 1
14 {} {0.844980005871 0.228505143469 0.94273261969} Si19 26 0.0 1
14 {} {0.0990466645579 0.465281427425 0.693329165478} Si20 27 0.0 1
14 {} {0.0950256277535 0.229366938918 0.814835494936} Si21 28 0.0 1
8 {} {0.36248389918 0.588647615864 0.0465857703078} O5 29 0.0 1
1 {} {0.262374937788 0.593649776117 0.106025724073} H4 30 0.0 1
8 {} {0.129688140818 0.599258554368 0.753547146098} O6 31 0.0 1
1 {} {0.0333809456413 0.622921629186 0.731981551978} H5 32 0.0 1
8 {} {0.333714279906 0.176966895968 0.0411243764778} O7 33 0.0 1
1 {} {0.932861639663 0.173418140753 0.101213265387} H6 34 0.0 1
8 {} {0.0839127663319 0.178601308813 0.714468798927} O8 35 0.0 1
1 {} {0.183387560434 0.174988843732 0.654591111803} H7 36 0.0 1
14 {} {0.348335006913 0.307087221457 0.0629948553344} Si22 37 0.0 1
14 {} {0.348974759771 0.385010379336 0.444134376311} Si23 38 0.0 1
14 {} {0.598364515269 0.307111886627 0.192929398686} Si24 39 0.0 1
14 {} {0.599193628496 0.383126121192 0.317966969225} Si25 40 0.0 1
14 {} {0.354649309344 0.540914158941 0.435437106289} Si26 41 0.0 1
14 {} {0.605616099336 0.538446455182 0.308591450538} Si27 42 0.0 1
14 {} {0.350467344435 0.458289760515 0.0664464386699} Si28 43 0.0 1
14 {} {0.344934378339 0.229066895866 0.442052110999} Si29 44 0.0 1
14 {} {0.600517851533 0.458808727274 0.194560679544} Si30 45 0.0 1
14 {} {0.594959321712 0.228677360913 0.313865529177} Si31 46 0.0 1
8 {} {0.852795976767 0.594106127494 0.525875141459} O9 47 0.0 1
1 {} {0.942963667991 0.621669592204 0.52129505881} H8 48 0.0 1
8 {} {0.614165289902 0.58974566505 0.211147091833} O10 49 0.0 1
1 {} {0.513336798172 0.593875861853 0.151652179048} H9 50 0.0 1
8 {} {0.833757096507 0.178141869788 0.541488992002} O11 51 0.0 1
1 {} {0.433090553946 0.174413483709 0.601343819586} H10 52 0.0 1
8 {} {0.583919503767 0.17706060237 0.215845694267} O12 53 0.0 1
1 {} {0.682901919954 0.173449876717 0.155709755255} H11 54 0.0 1
14 {} {0.34840425789 0.307474879863 0.564356033366} Si32 55 0.0 1
14 {} {0.349506374601 0.383701691477 0.939494893206} Si33 56 0.0 1
14 {} {0.598508441125 0.307867031586 0.693499872076} Si34 57 0.0 1
14 {} {0.599227525041 0.385846763301 0.812312263006} Si35 58 0.0 1
14 {} {0.347998207974 0.53676540753 0.950925231938} Si36 59 0.0 1
14 {} {0.596383719108 0.540550598478 0.822177353984} Si37 60 0.0 1
14 {} {0.349503036607 0.463942832419 0.562534872132} Si38 61 0.0 1
14 {} {0.344954362464 0.228474831904 0.942823436054} Si39 62 0.0 1
14 {} {0.600059218017 0.464377574138 0.692651879749} Si40 63 0.0 1
14 {} {0.594933585774 0.229240174631 0.814799483622} Si41 64 0.0 1
8 {} {0.861821015816 0.589355732851 0.0446140300943} O13 65 0.0 1
1 {} {0.762231533853 0.593996359928 0.104964346325} H12 66 0.0 1
8 {} {0.594353236737 0.595500033995 0.743699528057} O14 67 0.0 1
14 {} {0.601081766869 0.66057853779 0.739606390036} Si42 68 0.0 1
8 {} {0.833871255116 0.177011585655 0.0410658691408} O15 69 0.0 1
1 {} {0.43277889259 0.173392812453 0.101198142377} H13 70 0.0 1
8 {} {0.58378604197 0.17838098261 0.714677150852} O16 71 0.0 1
1 {} {0.683188990853 0.174896656528 0.654685853374} H14 72 0.0 1
7 {} {0.464412269465 0.683646623031 0.633233495993} N 73 0.0 1
1 {} {0.438028159622 0.744321070495 0.653027958214} H16 74 0.0 1
9 {} {0.802934664875 0.6747211296 0.721067967827} F4 75 0.0 1
9 {} {0.361818014639 0.678183746518 0.388519123164} F5 76 0.0 1
9 {} {0.556213428203 0.680181333072 0.875827221631} F3 77 0.0 1
9 {} {0.129412265885 0.668551433143 0.553402647347} F1 78 0.0 1
9 {} {0.417596670561 0.782825809809 0.675884655597} F2 79 0.0 1
9 {} {0.594136484099 0.746774852019 0.507375080098} 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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@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