iterations/neb0_image08_iter42.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849337624748 0.307613693535 0.0629534999457} Si1 1 0.0 1
14 {} {0.85002735504 0.385108309339 0.444450899145} Si2 2 0.0 1
14 {} {0.0992443849106 0.307418346194 0.192734323465} Si3 3 0.0 1
14 {} {0.0994237811127 0.383394937371 0.317894391519} Si4 4 0.0 1
14 {} {0.858297463418 0.542032950094 0.43853259858} Si5 5 0.0 1
14 {} {0.106236503157 0.53851976707 0.307668185478} Si6 6 0.0 1
14 {} {0.850566393547 0.458531401169 0.0660369636291} Si7 7 0.0 1
14 {} {0.845542319941 0.229692362743 0.442147327805} Si8 8 0.0 1
14 {} {0.100596296698 0.458823422288 0.194094565314} Si9 9 0.0 1
14 {} {0.0953547699771 0.228971180886 0.313773193136} Si10 10 0.0 1
8 {} {0.369516986697 0.595076384945 0.516360701422} O1 11 0.0 1
14 {} {0.348080165126 0.663791581146 0.517317667276} Si11 12 0.0 1
8 {} {0.112085836798 0.589331243813 0.2090988273} O2 13 0.0 1
1 {} {0.0117351442065 0.593822473975 0.14953565148} H1 14 0.0 1
8 {} {0.334679618926 0.178232097251 0.540658283342} O3 15 0.0 1
1 {} {0.93352002245 0.175115362024 0.601191553897} H2 16 0.0 1
8 {} {0.084319998254 0.177278367946 0.215935688834} O4 17 0.0 1
1 {} {0.183242990627 0.173712422515 0.155804502448} H3 18 0.0 1
14 {} {0.849657483019 0.307963329557 0.565024169478} Si12 19 0.0 1
14 {} {0.849786612853 0.384122986901 0.938828247587} Si13 20 0.0 1
14 {} {0.0996281723329 0.309114799203 0.694081603392} Si14 21 0.0 1
14 {} {0.100376036829 0.387705995838 0.812700663464} Si15 22 0.0 1
14 {} {0.850782248889 0.53723656327 0.950823947561} Si16 23 0.0 1
14 {} {0.10160582077 0.543824924317 0.822188862656} Si17 24 0.0 1
14 {} {0.850827471708 0.463943996704 0.561722256513} Si18 25 0.0 1
14 {} {0.84554336811 0.228975150421 0.942608636315} Si19 26 0.0 1
14 {} {0.100365877689 0.466730338733 0.691750827165} Si20 27 0.0 1
14 {} {0.0957153952934 0.230053318839 0.815004320106} Si21 28 0.0 1
8 {} {0.364343649821 0.588783233504 0.0469233628962} O5 29 0.0 1
1 {} {0.263840546075 0.594077434736 0.106020516377} H4 30 0.0 1
8 {} {0.123159690255 0.602965104048 0.780581065656} O6 31 0.0 1
1 {} {0.0898362386503 0.623958858348 0.70278168755} H5 32 0.0 1
8 {} {0.334492509813 0.177488447046 0.0410817279748} O7 33 0.0 1
1 {} {0.933491758249 0.173849152976 0.101035338171} H6 34 0.0 1
8 {} {0.0846018527306 0.179484815795 0.714031446024} O8 35 0.0 1
1 {} {0.184110266702 0.175700121219 0.654271621775} H7 36 0.0 1
14 {} {0.349176845131 0.307693741694 0.062928469273} Si22 37 0.0 1
14 {} {0.349201822619 0.386333698034 0.444663433612} Si23 38 0.0 1
14 {} {0.599234493625 0.307729376905 0.192585339053} Si24 39 0.0 1
14 {} {0.599823031015 0.383626261029 0.318524250456} Si25 40 0.0 1
14 {} {0.3579462249 0.541643198242 0.432071811424} Si26 41 0.0 1
14 {} {0.608200291811 0.539365252515 0.308218474839} Si27 42 0.0 1
14 {} {0.351726910213 0.458460805641 0.0679034266384} Si28 43 0.0 1
14 {} {0.345420001845 0.229640187213 0.441927493197} Si29 44 0.0 1
14 {} {0.602365694172 0.459383669513 0.195447998322} Si30 45 0.0 1
14 {} {0.595543893652 0.229331581093 0.313862724783} Si31 46 0.0 1
8 {} {0.868803799976 0.591528549252 0.534986586649} O9 47 0.0 1
1 {} {0.944257611486 0.622709503535 0.522896316846} H8 48 0.0 1
8 {} {0.615153941613 0.590983862034 0.212004028894} O10 49 0.0 1
1 {} {0.513956839667 0.59485744959 0.153081449844} H9 50 0.0 1
8 {} {0.834404705026 0.178351374156 0.54095421646} O11 51 0.0 1
1 {} {0.43375316232 0.174693934541 0.600795107203} H10 52 0.0 1
8 {} {0.584683696812 0.177717999853 0.215838003979} O12 53 0.0 1
1 {} {0.683611431828 0.174119290393 0.15572862451} H11 54 0.0 1
14 {} {0.34908506708 0.308339764477 0.564437371985} Si32 55 0.0 1
14 {} {0.350209085484 0.384377283809 0.939520039439} Si33 56 0.0 1
14 {} {0.599192399707 0.308416045472 0.693551798142} Si34 57 0.0 1
14 {} {0.599638690609 0.38638187416 0.812767545946} Si35 58 0.0 1
14 {} {0.35113748336 0.536795940926 0.952565992256} Si36 59 0.0 1
14 {} {0.599576384783 0.540680931809 0.821506623753} Si37 60 0.0 1
14 {} {0.35058885154 0.466098943797 0.560760063692} Si38 61 0.0 1
14 {} {0.345772103493 0.228951003796 0.942707498711} Si39 62 0.0 1
14 {} {0.600184977371 0.464742390344 0.691497687381} Si40 63 0.0 1
14 {} {0.595561831473 0.229681864829 0.8147107752} Si41 64 0.0 1
8 {} {0.86091839514 0.58963144727 0.0447064841775} O13 65 0.0 1
1 {} {0.76166885893 0.594683633411 0.105165515771} H12 66 0.0 1
8 {} {0.59789259482 0.596253826238 0.746575064939} O14 67 0.0 1
14 {} {0.588965575313 0.661194729946 0.748979343785} Si42 68 0.0 1
8 {} {0.834583440143 0.17749011932 0.0409103448395} O15 69 0.0 1
1 {} {0.433419835851 0.17396554612 0.101225996941} H13 70 0.0 1
8 {} {0.584535992774 0.178870739414 0.714453009336} O16 71 0.0 1
1 {} {0.683799224615 0.175338480486 0.654418608943} H14 72 0.0 1
7 {} {0.434756247434 0.689267009982 0.656552619073} N 73 0.0 1
1 {} {0.434489143364 0.753227088459 0.660875929058} H16 74 0.0 1
9 {} {0.783763198779 0.679441241889 0.717535393335} F4 75 0.0 1
9 {} {0.273720401079 0.680812821024 0.380279474846} F5 76 0.0 1
9 {} {0.553663318026 0.678527610568 0.88920975409} F3 77 0.0 1
9 {} {0.143511637869 0.66386549483 0.573999353762} F1 78 0.0 1
9 {} {0.436308045001 0.791077596024 0.657805248483} F2 79 0.0 1
9 {} {0.557862905076 0.675706267874 0.465466949553} F6 80 0.0 1
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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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Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
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@data
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