iterations/neb0_image07_iter27.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 {} {0.849089183889 0.307655496248 0.0627011019475} Si1 1 0.0 1
14 {} {0.849641327376 0.385230389468 0.444508127967} Si2 2 0.0 1
14 {} {0.0990061655161 0.30738389309 0.192658984914} Si3 3 0.0 1
14 {} {0.0989776594727 0.383476488155 0.317533756945} Si4 4 0.0 1
14 {} {0.857972197267 0.541946267952 0.437732340011} Si5 5 0.0 1
14 {} {0.103419927742 0.53767132623 0.306482074853} Si6 6 0.0 1
14 {} {0.847710416147 0.45891059374 0.0661530152398} Si7 7 0.0 1
14 {} {0.845456372476 0.229739532102 0.442170176112} Si8 8 0.0 1
14 {} {0.0993826518759 0.458614868613 0.192321881425} Si9 9 0.0 1
14 {} {0.0952543578969 0.228993666862 0.313794888389} Si10 10 0.0 1
8 {} {0.358401914577 0.596732227333 0.5155945181} O1 11 0.0 1
14 {} {0.338858846442 0.660216916063 0.520320386384} Si11 12 0.0 1
8 {} {0.112328011421 0.589602103278 0.210016865415} O2 13 0.0 1
1 {} {0.0126945741121 0.593798622062 0.149934657664} H1 14 0.0 1
8 {} {0.334478992119 0.178012698705 0.540631780706} O3 15 0.0 1
1 {} {0.9334060217 0.17515858747 0.601229621927} H2 16 0.0 1
8 {} {0.0841553637022 0.177247397392 0.215966444619} O4 17 0.0 1
1 {} {0.183142604309 0.173763316648 0.155844016198} H3 18 0.0 1
14 {} {0.849578303162 0.307982948164 0.564854024978} Si12 19 0.0 1
14 {} {0.849400102437 0.384359737016 0.939249033786} Si13 20 0.0 1
14 {} {0.0992900565477 0.308981171008 0.694361154788} Si14 21 0.0 1
14 {} {0.100059366286 0.387349438052 0.812922917658} Si15 22 0.0 1
14 {} {0.850681618897 0.537127817662 0.949786538225} Si16 23 0.0 1
14 {} {0.100912320125 0.542432905301 0.823203154249} Si17 24 0.0 1
14 {} {0.850884140154 0.464239441467 0.560753488903} Si18 25 0.0 1
14 {} {0.845482536415 0.228995029113 0.942615418156} Si19 26 0.0 1
14 {} {0.100190678492 0.465728891756 0.691321685952} Si20 27 0.0 1
14 {} {0.0956040829562 0.230081355313 0.814889884941} Si21 28 0.0 1
8 {} {0.363712059519 0.589149304962 0.046471810085} O5 29 0.0 1
1 {} {0.263283582827 0.593756666965 0.10594026322} H4 30 0.0 1
8 {} {0.123000290874 0.602540298965 0.776790367365} O6 31 0.0 1
1 {} {0.0755455599538 0.6247108699 0.710111876043} H5 32 0.0 1
8 {} {0.334347780026 0.17742172383 0.0410605306474} O7 33 0.0 1
1 {} {0.933392855923 0.173910558794 0.101100648005} H6 34 0.0 1
8 {} {0.084525657803 0.179396273409 0.714115071303} O8 35 0.0 1
1 {} {0.184009346494 0.175725387315 0.654314430914} H7 36 0.0 1
14 {} {0.349111001096 0.307642228238 0.0627990837218} Si22 37 0.0 1
14 {} {0.34969384062 0.384953137495 0.443589376775} Si23 38 0.0 1
14 {} {0.599168183711 0.307825103867 0.192651051503} Si24 39 0.0 1
14 {} {0.600252420224 0.383788745762 0.318027595513} Si25 40 0.0 1
14 {} {0.353852543397 0.541733333445 0.434709260353} Si26 41 0.0 1
14 {} {0.606685683889 0.540036612439 0.310484663994} Si27 42 0.0 1
14 {} {0.352745707416 0.458881814866 0.0679153709213} Si28 43 0.0 1
14 {} {0.345238842074 0.229474843012 0.44200324946} Si29 44 0.0 1
14 {} {0.601727235342 0.460136168727 0.197180923756} Si30 45 0.0 1
14 {} {0.595401736564 0.229373183147 0.313910243237} Si31 46 0.0 1
8 {} {0.862363551119 0.592421248201 0.534149752754} O9 47 0.0 1
1 {} {0.947850008507 0.621402098312 0.526798065034} H8 48 0.0 1
8 {} {0.614428939408 0.59108835574 0.211786133635} O10 49 0.0 1
1 {} {0.514482046291 0.594518746306 0.151391451587} H9 50 0.0 1
8 {} {0.834248025373 0.17836752514 0.541021551087} O11 51 0.0 1
1 {} {0.433499106559 0.174681797739 0.600876128136} H10 52 0.0 1
8 {} {0.584575100157 0.17768314546 0.215909511526} O12 53 0.0 1
1 {} {0.683501880764 0.17413313258 0.155745005216} H11 54 0.0 1
14 {} {0.348806370011 0.307747648337 0.564676934377} Si32 55 0.0 1
14 {} {0.350488777488 0.384485974398 0.939846203785} Si33 56 0.0 1
14 {} {0.599137266832 0.308394092068 0.693550878613} Si34 57 0.0 1
14 {} {0.599909965328 0.386469564065 0.812102081107} Si35 58 0.0 1
14 {} {0.35087660479 0.536883563746 0.951707316998} Si36 59 0.0 1
14 {} {0.599458261818 0.539796795384 0.823394509047} Si37 60 0.0 1
14 {} {0.35081668355 0.46396566071 0.561712119604} Si38 61 0.0 1
14 {} {0.345572153761 0.228989757464 0.942742095874} Si39 62 0.0 1
14 {} {0.601181724227 0.464705959945 0.69171113761} Si40 63 0.0 1
14 {} {0.595468378014 0.229716842173 0.814711704098} Si41 64 0.0 1
8 {} {0.861757872493 0.589797737944 0.0437784102613} O13 65 0.0 1
1 {} {0.763372988379 0.594017551509 0.10460260009} H12 66 0.0 1
8 {} {0.59605591821 0.595813493513 0.743952152091} O14 67 0.0 1
14 {} {0.599971232719 0.660287521245 0.744326087832} Si42 68 0.0 1
8 {} {0.834443888702 0.177432129961 0.0409319597846} O15 69 0.0 1
1 {} {0.433352033215 0.173999674173 0.101199504257} H13 70 0.0 1
8 {} {0.584350508 0.178846655566 0.714487661821} O16 71 0.0 1
1 {} {0.683661697657 0.17543871174 0.654444637747} H14 72 0.0 1
7 {} {0.450125371791 0.685923161941 0.643934117032} N 73 0.0 1
1 {} {0.439389005715 0.750992078029 0.652020230244} H16 74 0.0 1
9 {} {0.794750723548 0.678945630096 0.720179656186} F4 75 0.0 1
9 {} {0.291475413674 0.677477264037 0.381595008163} F5 76 0.0 1
9 {} {0.547012984479 0.680381267792 0.87819881212} F3 77 0.0 1
9 {} {0.132757723511 0.667064012906 0.574819666231} F1 78 0.0 1
9 {} {0.434724817605 0.788376226747 0.661244511089} F2 79 0.0 1
9 {} {0.571021595396 0.692299892426 0.487975965858} F6 80 0.0 1
@end
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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}}}
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@data
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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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end