iterations/neb0_image06_iter35.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848970124314 0.307570254596 0.0630699839176} Si1 1 0.0 1
14 {} {0.849506522213 0.385196426638 0.444119770559} Si2 2 0.0 1
14 {} {0.0989036265535 0.307311363864 0.192395865645} Si3 3 0.0 1
14 {} {0.0988678831545 0.383459359943 0.317908770334} Si4 4 0.0 1
14 {} {0.856708844318 0.541110307224 0.43654108916} Si5 5 0.0 1
14 {} {0.103268855379 0.537578037887 0.307330834503} Si6 6 0.0 1
14 {} {0.848319287992 0.458846957873 0.0663102308221} Si7 7 0.0 1
14 {} {0.845326418776 0.229682355813 0.44198385831} Si8 8 0.0 1
14 {} {0.0995275796637 0.458574153488 0.191626720429} Si9 9 0.0 1
14 {} {0.095146995378 0.228929432831 0.314016079236} Si10 10 0.0 1
8 {} {0.356748865808 0.594592637783 0.517337948701} O1 11 0.0 1
14 {} {0.320192581329 0.656398684069 0.521583107542} Si11 12 0.0 1
8 {} {0.111816103419 0.589960942955 0.210966389119} O2 13 0.0 1
1 {} {0.0124262856137 0.593466535264 0.150084350988} H1 14 0.0 1
8 {} {0.334396262307 0.177965829873 0.540709626207} O3 15 0.0 1
1 {} {0.933363935039 0.175154463333 0.601320677034} H2 16 0.0 1
8 {} {0.0840641631962 0.177126298447 0.216012831072} O4 17 0.0 1
1 {} {0.183062212657 0.173748221907 0.155826906326} H3 18 0.0 1
14 {} {0.849379132263 0.30792599106 0.565116234916} Si12 19 0.0 1
14 {} {0.849330695424 0.384226146644 0.938840299831} Si13 20 0.0 1
14 {} {0.099145777281 0.308764705568 0.69384354846} Si14 21 0.0 1
14 {} {0.0999330671536 0.387092500738 0.813383271459} Si15 22 0.0 1
14 {} {0.850201170062 0.537303990858 0.948508114475} Si16 23 0.0 1
14 {} {0.100617026962 0.541923344368 0.824884195608} Si17 24 0.0 1
14 {} {0.850848073838 0.464055110686 0.562094407322} Si18 25 0.0 1
14 {} {0.845358793833 0.228922927153 0.942446703705} Si19 26 0.0 1
14 {} {0.0997347071926 0.466004605076 0.691660960985} Si20 27 0.0 1
14 {} {0.0954870347569 0.22994207149 0.815090433263} Si21 28 0.0 1
8 {} {0.364253240946 0.589158095219 0.0463972129187} O5 29 0.0 1
1 {} {0.263361588949 0.593574124967 0.1054724419} H4 30 0.0 1
8 {} {0.136118545687 0.602721519577 0.771176171417} O6 31 0.0 1
1 {} {0.0578297376233 0.622791455693 0.716458025346} H5 32 0.0 1
8 {} {0.334211201446 0.177261547719 0.0410209588439} O7 33 0.0 1
1 {} {0.933283382388 0.173879629631 0.101127337765} H6 34 0.0 1
8 {} {0.0844107690277 0.179167717519 0.714251186927} O8 35 0.0 1
1 {} {0.183889086558 0.175644827835 0.654351198481} H7 36 0.0 1
14 {} {0.349062183565 0.307558084411 0.0631822936119} Si22 37 0.0 1
14 {} {0.34945843292 0.385108889222 0.443395040422} Si23 38 0.0 1
14 {} {0.599069102722 0.307685315913 0.192423438489} Si24 39 0.0 1
14 {} {0.600040436452 0.383625192377 0.318514158074} Si25 40 0.0 1
14 {} {0.354396379619 0.539622620013 0.431921946798} Si26 41 0.0 1
14 {} {0.606794676085 0.539451641746 0.310346043402} Si27 42 0.0 1
14 {} {0.352034607467 0.458821451028 0.0680408682555} Si28 43 0.0 1
14 {} {0.345175333481 0.229448548948 0.441806442853} Si29 44 0.0 1
14 {} {0.601361219873 0.45968642178 0.195421336751} Si30 45 0.0 1
14 {} {0.595316794789 0.229279241317 0.314062957313} Si31 46 0.0 1
8 {} {0.85816952577 0.592984146622 0.532775334529} O9 47 0.0 1
1 {} {0.94477742114 0.62107023458 0.523531552401} H8 48 0.0 1
8 {} {0.613853035638 0.591152959155 0.212463135655} O10 49 0.0 1
1 {} {0.513906759097 0.593994494527 0.151539660475} H9 50 0.0 1
8 {} {0.834169639029 0.178272662128 0.541070553989} O11 51 0.0 1
1 {} {0.433474602359 0.174719996886 0.600983812538} H10 52 0.0 1
8 {} {0.584450743488 0.177515217818 0.215943230755} O12 53 0.0 1
1 {} {0.6833912403 0.174075734378 0.155724834014} H11 54 0.0 1
14 {} {0.348756322293 0.307756762531 0.564921966902} Si32 55 0.0 1
14 {} {0.350255449459 0.384376154446 0.939507406754} Si33 56 0.0 1
14 {} {0.598998753848 0.308291625771 0.693208783224} Si34 57 0.0 1
14 {} {0.59966864596 0.386346629516 0.812624712861} Si35 58 0.0 1
14 {} {0.348676887706 0.536679016494 0.950889297154} Si36 59 0.0 1
14 {} {0.597672096912 0.539357499233 0.824833963654} Si37 60 0.0 1
14 {} {0.350281613696 0.463992479601 0.563165478252} Si38 61 0.0 1
14 {} {0.345424815646 0.228909767363 0.942613215398} Si39 62 0.0 1
14 {} {0.601009308256 0.464637764274 0.691258144848} Si40 63 0.0 1
14 {} {0.595315765088 0.229625162941 0.814942827832} Si41 64 0.0 1
8 {} {0.861926266174 0.589909161126 0.0439137438959} O13 65 0.0 1
1 {} {0.762839791262 0.593914609389 0.104612939195} H12 66 0.0 1
8 {} {0.594171558661 0.595938140742 0.743776282769} O14 67 0.0 1
14 {} {0.603948422488 0.658936990291 0.741206932717} Si42 68 0.0 1
8 {} {0.834342388302 0.177291599429 0.0408869753371} O15 69 0.0 1
1 {} {0.4332217604 0.173945764392 0.101221702916} H13 70 0.0 1
8 {} {0.584268552512 0.178679992959 0.71456999714} O16 71 0.0 1
1 {} {0.683603634668 0.175390307132 0.654461422685} H14 72 0.0 1
7 {} {0.470395442949 0.686862554558 0.621340648545} N 73 0.0 1
1 {} {0.435043599922 0.751875230485 0.653803764299} H16 74 0.0 1
9 {} {0.797279403562 0.679103361232 0.719260670853} F4 75 0.0 1
9 {} {0.312668533422 0.677356173305 0.384294927706} F5 76 0.0 1
9 {} {0.545561385306 0.681277758681 0.871429513428} F3 77 0.0 1
9 {} {0.127538678214 0.66878726994 0.571928990656} F1 78 0.0 1
9 {} {0.431981065438 0.789294431011 0.664874044562} F2 79 0.0 1
9 {} {0.584280832734 0.704792677013 0.51628859682} 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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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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@Columns Subset
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