iterations/neb0_image07_iter38.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849068314766 0.307621529365 0.0628516429198} Si1 1 0.0 1
14 {} {0.849677533834 0.385210761356 0.444488345894} Si2 2 0.0 1
14 {} {0.0990148270932 0.307361083229 0.192641815616} Si3 3 0.0 1
14 {} {0.0990138025567 0.383476173291 0.317587819889} Si4 4 0.0 1
14 {} {0.857273678513 0.541602281578 0.437288845877} Si5 5 0.0 1
14 {} {0.104321302069 0.537942403859 0.307489321755} Si6 6 0.0 1
14 {} {0.848641865629 0.458813334187 0.0660654186712} Si7 7 0.0 1
14 {} {0.845419144272 0.229701284035 0.442079388982} Si8 8 0.0 1
14 {} {0.0997873505926 0.458675952483 0.192721748897} Si9 9 0.0 1
14 {} {0.0952405258566 0.228960055707 0.31388244247} Si10 10 0.0 1
8 {} {0.363977344003 0.596282691983 0.514830280867} O1 11 0.0 1
14 {} {0.338235190119 0.661230351113 0.519375255768} Si11 12 0.0 1
8 {} {0.112055381839 0.589586525848 0.210112630106} O2 13 0.0 1
1 {} {0.0123329276588 0.593664737065 0.149937858642} H1 14 0.0 1
8 {} {0.334477732351 0.178050857196 0.540655977095} O3 15 0.0 1
1 {} {0.933434106365 0.175143255067 0.60126578667} H2 16 0.0 1
8 {} {0.0841490658253 0.17721768922 0.215987461802} O4 17 0.0 1
1 {} {0.183151193992 0.173743812476 0.155812209847} H3 18 0.0 1
14 {} {0.849503981791 0.307961535009 0.564943142364} Si12 19 0.0 1
14 {} {0.849447544212 0.384246600534 0.939159000225} Si13 20 0.0 1
14 {} {0.0993181124077 0.308927465276 0.694167288116} Si14 21 0.0 1
14 {} {0.100053660985 0.387351566415 0.813006401796} Si15 22 0.0 1
14 {} {0.850641937821 0.537140059972 0.949471435546} Si16 23 0.0 1
14 {} {0.100896626288 0.541966828771 0.824256904769} Si17 24 0.0 1
14 {} {0.850930466158 0.464131786206 0.561266674726} Si18 25 0.0 1
14 {} {0.845436009605 0.228965705834 0.942552118513} Si19 26 0.0 1
14 {} {0.100136448422 0.466173036025 0.691938839665} Si20 27 0.0 1
14 {} {0.0955861186523 0.230015829758 0.815005023637} Si21 28 0.0 1
8 {} {0.364170212414 0.589030232159 0.0465464746631} O5 29 0.0 1
1 {} {0.263465482324 0.593782601888 0.105762114976} H4 30 0.0 1
8 {} {0.129342298635 0.603187611651 0.775814909841} O6 31 0.0 1
1 {} {0.0709375631875 0.623626286208 0.710827800819} H5 32 0.0 1
8 {} {0.334317418879 0.177387769866 0.041028898974} O7 33 0.0 1
1 {} {0.933388603715 0.173880418494 0.10110751528} H6 34 0.0 1
8 {} {0.0844868788975 0.179345985678 0.714151501278} O8 35 0.0 1
1 {} {0.184003365636 0.175685827561 0.654299027108} H7 36 0.0 1
14 {} {0.349094563554 0.30762472446 0.0629124587588} Si22 37 0.0 1
14 {} {0.349497896122 0.385370884877 0.443816719934} Si23 38 0.0 1
14 {} {0.599124054954 0.307741150605 0.192612170492} Si24 39 0.0 1
14 {} {0.600106001991 0.383701117112 0.318134422401} Si25 40 0.0 1
14 {} {0.355411885441 0.541555075515 0.43340390347} Si26 41 0.0 1
14 {} {0.606550714653 0.539676478357 0.310199957657} Si27 42 0.0 1
14 {} {0.352234824858 0.4587601266 0.0678395519859} Si28 43 0.0 1
14 {} {0.345258186884 0.229489227392 0.441883727446} Si29 44 0.0 1
14 {} {0.601773441838 0.459829088472 0.19630359126} Si30 45 0.0 1
14 {} {0.595400307113 0.2293275528 0.313969172675} Si31 46 0.0 1
8 {} {0.862358569349 0.592416777513 0.533918644436} O9 47 0.0 1
1 {} {0.94552673906 0.621595194969 0.524436431999} H8 48 0.0 1
8 {} {0.614548151569 0.591065836861 0.212157444953} O10 49 0.0 1
1 {} {0.514101353845 0.594376423433 0.151949485335} H9 50 0.0 1
8 {} {0.834230617263 0.178334361892 0.541015348283} O11 51 0.0 1
1 {} {0.433573997976 0.174692754994 0.600908538166} H10 52 0.0 1
8 {} {0.584538887433 0.177641693875 0.215917105832} O12 53 0.0 1
1 {} {0.683498097292 0.174108768445 0.155721133299} H11 54 0.0 1
14 {} {0.348868686875 0.30788921171 0.564704656667} Si32 55 0.0 1
14 {} {0.350368039754 0.384434066939 0.939776654474} Si33 56 0.0 1
14 {} {0.599103890727 0.308351131281 0.693530060527} Si34 57 0.0 1
14 {} {0.599802187791 0.386388555557 0.812357773598} Si35 58 0.0 1
14 {} {0.349794886765 0.536768781677 0.951549264277} Si36 59 0.0 1
14 {} {0.598850918782 0.53995354186 0.823533084794} Si37 60 0.0 1
14 {} {0.350562764388 0.464785798131 0.561780855011} Si38 61 0.0 1
14 {} {0.345573407457 0.228949294183 0.942672643039} Si39 62 0.0 1
14 {} {0.600897888213 0.4646013708 0.691648990173} Si40 63 0.0 1
14 {} {0.595437929299 0.229667652373 0.814792061089} Si41 64 0.0 1
8 {} {0.86167672012 0.58976073676 0.0438991266368} O13 65 0.0 1
1 {} {0.762681633273 0.594156198402 0.104751002458} H12 66 0.0 1
8 {} {0.597330154828 0.595519940465 0.745162320036} O14 67 0.0 1
14 {} {0.59859103151 0.659682519439 0.74441165419} Si42 68 0.0 1
8 {} {0.834432998432 0.177405531063 0.0408943524989} O15 69 0.0 1
1 {} {0.433326839981 0.173969044931 0.10122128676} H13 70 0.0 1
8 {} {0.584345501071 0.17878777875 0.714508991713} O16 71 0.0 1
1 {} {0.683695648819 0.175393123834 0.654420569566} H14 72 0.0 1
7 {} {0.449608123478 0.686883745029 0.644525643693} N 73 0.0 1
1 {} {0.437585062561 0.751687149287 0.654433447168} H16 74 0.0 1
9 {} {0.793396924328 0.678951536529 0.719412596969} F4 75 0.0 1
9 {} {0.292661930949 0.6779846454 0.380509484577} F5 76 0.0 1
9 {} {0.548113263869 0.680258713472 0.878567073329} F3 77 0.0 1
9 {} {0.136114793462 0.667328432196 0.57221614347} F1 78 0.0 1
9 {} {0.434119810559 0.789519260413 0.661463317005} F2 79 0.0 1
9 {} {0.566939386886 0.690957373829 0.490029133731} 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