iterations/neb0_image04_iter63.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 {} {0.848423286495 0.307159970356 0.0630024254672} Si1 1 0.0 1
14 {} {0.848618748182 0.385291934291 0.444932878141} Si2 2 0.0 1
14 {} {0.0984209735161 0.307043107001 0.193197816313} Si3 3 0.0 1
14 {} {0.0984796240327 0.383342393501 0.318051993692} Si4 4 0.0 1
14 {} {0.856323969378 0.541073586905 0.436824486033} Si5 5 0.0 1
14 {} {0.102689796637 0.537331900016 0.306816399414} Si6 6 0.0 1
14 {} {0.850067347869 0.458922676582 0.064367330336} Si7 7 0.0 1
14 {} {0.845212755386 0.229288205246 0.442199463895} Si8 8 0.0 1
14 {} {0.0991992821718 0.458428038874 0.19262693205} Si9 9 0.0 1
14 {} {0.0950920532813 0.228538640627 0.31398061242} Si10 10 0.0 1
8 {} {0.352444548699 0.593406376024 0.520069291131} O1 11 0.0 1
14 {} {0.338043272712 0.658195837162 0.521539056767} Si11 12 0.0 1
8 {} {0.111016848099 0.589726057051 0.211862179966} O2 13 0.0 1
1 {} {0.0112351095201 0.593442541414 0.151454518356} H1 14 0.0 1
8 {} {0.33411842708 0.178010237178 0.541174481607} O3 15 0.0 1
1 {} {0.933220607396 0.174666225207 0.601526949107} H2 16 0.0 1
8 {} {0.0838013666755 0.176885105478 0.215984261734} O4 17 0.0 1
1 {} {0.182793510994 0.173246897031 0.155875548441} H3 18 0.0 1
14 {} {0.848890637227 0.307686026449 0.564539187451} Si12 19 0.0 1
14 {} {0.84933381029 0.383891615869 0.938979615532} Si13 20 0.0 1
14 {} {0.0990376396343 0.30827438931 0.693844292332} Si14 21 0.0 1
14 {} {0.0993614257272 0.386447780652 0.812088422342} Si15 22 0.0 1
14 {} {0.851093129207 0.537838571207 0.949238486709} Si16 23 0.0 1
14 {} {0.101528237282 0.541662453193 0.824597676255} Si17 24 0.0 1
14 {} {0.849996831652 0.464046583706 0.562860184383} Si18 25 0.0 1
14 {} {0.845133845389 0.22844718744 0.942610444648} Si19 26 0.0 1
14 {} {0.0990646233342 0.465116761199 0.693224568685} Si20 27 0.0 1
14 {} {0.095262190782 0.22941859538 0.814697461222} Si21 28 0.0 1
8 {} {0.362810861745 0.588857893101 0.0475546101252} O5 29 0.0 1
1 {} {0.262115479225 0.593923195395 0.1064954717} H4 30 0.0 1
8 {} {0.12437296815 0.598565453722 0.752235729713} O6 31 0.0 1
1 {} {0.0264452693417 0.622565544527 0.736891422559} H5 32 0.0 1
8 {} {0.333944515563 0.176879693881 0.041083640379} O7 33 0.0 1
1 {} {0.932972685023 0.173336825318 0.101144494665} H6 34 0.0 1
8 {} {0.084154789027 0.178539690375 0.7145690912} O8 35 0.0 1
1 {} {0.183512547722 0.174903832505 0.654612983601} H7 36 0.0 1
14 {} {0.348269428109 0.306990060879 0.0629801704802} Si22 37 0.0 1
14 {} {0.348753531902 0.385404729494 0.444636635994} Si23 38 0.0 1
14 {} {0.598246317087 0.307124175055 0.19321835819} Si24 39 0.0 1
14 {} {0.598900442347 0.383528339953 0.317875550224} Si25 40 0.0 1
14 {} {0.353558203142 0.539949074 0.434042382368} Si26 41 0.0 1
14 {} {0.60697434748 0.538154145227 0.308313619471} Si27 42 0.0 1
14 {} {0.350609666586 0.458036378286 0.0668701791993} Si28 43 0.0 1
14 {} {0.345147633934 0.229253575083 0.442054367751} Si29 44 0.0 1
14 {} {0.601857250731 0.45889150681 0.193338565393} Si30 45 0.0 1
14 {} {0.595162643867 0.228582666853 0.314017912565} Si31 46 0.0 1
8 {} {0.854623914694 0.593567677556 0.527281040427} O9 47 0.0 1
1 {} {0.937924357154 0.622653439589 0.517728101715} H8 48 0.0 1
8 {} {0.614373951058 0.589972651903 0.211798640166} O10 49 0.0 1
1 {} {0.512989588306 0.594074906622 0.152616454755} H9 50 0.0 1
8 {} {0.833976791908 0.178078633982 0.541410197626} O11 51 0.0 1
1 {} {0.433321957354 0.174438087206 0.601246269301} H10 52 0.0 1
8 {} {0.584099234165 0.176948922212 0.215950890953} O12 53 0.0 1
1 {} {0.683046280308 0.173386953043 0.15576504671} H11 54 0.0 1
14 {} {0.348636282865 0.307787927591 0.564037998569} Si32 55 0.0 1
14 {} {0.349067366484 0.383597011472 0.939271755676} Si33 56 0.0 1
14 {} {0.598519671613 0.307933605599 0.693490329774} Si34 57 0.0 1
14 {} {0.599071325273 0.385866965746 0.812212022945} Si35 58 0.0 1
14 {} {0.350459038392 0.536682562996 0.952297106716} Si36 59 0.0 1
14 {} {0.598427919758 0.5400674132 0.823911182463} Si37 60 0.0 1
14 {} {0.348864963804 0.463640724947 0.563499083395} Si38 61 0.0 1
14 {} {0.345072676361 0.228396855209 0.94272617164} Si39 62 0.0 1
14 {} {0.599394209089 0.464186539966 0.692450874332} Si40 63 0.0 1
14 {} {0.595035111964 0.22925814132 0.814697651044} Si41 64 0.0 1
8 {} {0.861757228111 0.59001516104 0.0447254886224} O13 65 0.0 1
1 {} {0.761597630097 0.594220351955 0.104845160425} H12 66 0.0 1
8 {} {0.594009718088 0.595151171389 0.743148927458} O14 67 0.0 1
14 {} {0.603862912578 0.660049850786 0.738058510614} Si42 68 0.0 1
8 {} {0.833982478859 0.176925464238 0.0409909615716} O15 69 0.0 1
1 {} {0.432941572105 0.173326085382 0.10122580906} H13 70 0.0 1
8 {} {0.584090051554 0.178312988611 0.714743363431} O16 71 0.0 1
1 {} {0.68340627466 0.174800707236 0.654693722984} H14 72 0.0 1
7 {} {0.471391177981 0.685741168956 0.627525640415} N 73 0.0 1
1 {} {0.434072943168 0.746413199164 0.655275821639} H16 74 0.0 1
9 {} {0.805544426214 0.674593506341 0.71973318632} F4 75 0.0 1
9 {} {0.363452298402 0.678882992878 0.385042895476} F5 76 0.0 1
9 {} {0.557498823281 0.679862205085 0.874147661442} F3 77 0.0 1
9 {} {0.132540537344 0.668583624017 0.546948812711} F1 78 0.0 1
9 {} {0.41604525176 0.784830065463 0.675886328757} F2 79 0.0 1
9 {} {0.587232173837 0.741870272687 0.520766157441} 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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@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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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end