iterations/neb0_image03_iter60.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848490112156 0.307206224571 0.0630561564292} Si1 1 0.0 1
14 {} {0.848939126979 0.385287824907 0.44491098234} Si2 2 0.0 1
14 {} {0.0984646510308 0.307095969928 0.193161584991} Si3 3 0.0 1
14 {} {0.0986816153174 0.383373786794 0.318130104299} Si4 4 0.0 1
14 {} {0.856156249375 0.540945734961 0.436852894061} Si5 5 0.0 1
14 {} {0.103245232248 0.537497926119 0.307398054252} Si6 6 0.0 1
14 {} {0.850828804993 0.459014029439 0.0644797582825} Si7 7 0.0 1
14 {} {0.845233558974 0.229344535276 0.442134125085} Si8 8 0.0 1
14 {} {0.0994623431991 0.458499128547 0.193090105748} Si9 9 0.0 1
14 {} {0.0951237419187 0.228591273013 0.314047199171} Si10 10 0.0 1
8 {} {0.352865747197 0.592923199128 0.523343679738} O1 11 0.0 1
14 {} {0.332807879655 0.657229320292 0.528402602219} Si11 12 0.0 1
8 {} {0.110906493017 0.589783548256 0.21193693541} O2 13 0.0 1
1 {} {0.0112060901073 0.593318078399 0.151364511744} H1 14 0.0 1
8 {} {0.334273011868 0.178012541867 0.541082914693} O3 15 0.0 1
1 {} {0.933250843902 0.174778131307 0.601502383913} H2 16 0.0 1
8 {} {0.0839521281623 0.176891734131 0.216073941341} O4 17 0.0 1
1 {} {0.182823779813 0.173351579355 0.155847091681} H3 18 0.0 1
14 {} {0.848942042365 0.307718028704 0.56465106914} Si12 19 0.0 1
14 {} {0.849489308988 0.383954034908 0.939037144672} Si13 20 0.0 1
14 {} {0.0991205664831 0.308387353385 0.69386748563} Si14 21 0.0 1
14 {} {0.0994047045579 0.386655359991 0.812184237231} Si15 22 0.0 1
14 {} {0.851087486541 0.537874623558 0.949042430252} Si16 23 0.0 1
14 {} {0.102387070985 0.541671594763 0.824729345173} Si17 24 0.0 1
14 {} {0.850092544891 0.463957256933 0.563032668659} Si18 25 0.0 1
14 {} {0.84516317133 0.228498250228 0.942552869596} Si19 26 0.0 1
14 {} {0.0991456033431 0.465337994048 0.693354094511} Si20 27 0.0 1
14 {} {0.0953033438949 0.229465625034 0.814786033668} Si21 28 0.0 1
8 {} {0.362936109927 0.588789714704 0.0474873098554} O5 29 0.0 1
1 {} {0.262320000726 0.593882190915 0.106441044442} H4 30 0.0 1
8 {} {0.125735475308 0.598683220268 0.753787961005} O6 31 0.0 1
1 {} {0.0267029787152 0.62203914936 0.736455414178} H5 32 0.0 1
8 {} {0.334107842021 0.176902963244 0.0410114529379} O7 33 0.0 1
1 {} {0.933015385132 0.173443257674 0.1011705484} H6 34 0.0 1
8 {} {0.0843194373166 0.178566465448 0.714591846297} O8 35 0.0 1
1 {} {0.183572073764 0.175023522047 0.654521694426} H7 36 0.0 1
14 {} {0.348285187145 0.30704921124 0.0630300308224} Si22 37 0.0 1
14 {} {0.348713500917 0.38549704694 0.444683452966} Si23 38 0.0 1
14 {} {0.598277990868 0.307166983532 0.193168577401} Si24 39 0.0 1
14 {} {0.598976138258 0.383655392259 0.317912739213} Si25 40 0.0 1
14 {} {0.353814716945 0.539793474229 0.43403082536} Si26 41 0.0 1
14 {} {0.60667525682 0.538286479677 0.308608620338} Si27 42 0.0 1
14 {} {0.350448836371 0.457992190398 0.0672389730612} Si28 43 0.0 1
14 {} {0.345155806198 0.229315876505 0.442022325959} Si29 44 0.0 1
14 {} {0.602038582999 0.459018014481 0.193160980646} Si30 45 0.0 1
14 {} {0.595147838649 0.228637459697 0.314103105489} Si31 46 0.0 1
8 {} {0.853919146645 0.59338782929 0.527354429427} O9 47 0.0 1
1 {} {0.938239661019 0.622317077964 0.51808719196} H8 48 0.0 1
8 {} {0.614376077826 0.59019705752 0.212046152741} O10 49 0.0 1
1 {} {0.513057293771 0.594015755356 0.152843389244} H9 50 0.0 1
8 {} {0.834082598509 0.178086611001 0.541311716749} O11 51 0.0 1
1 {} {0.433383074226 0.174525717845 0.601245716382} H10 52 0.0 1
8 {} {0.584245207105 0.176981358439 0.21599849575} O12 53 0.0 1
1 {} {0.683111133738 0.173516891789 0.155722243778} H11 54 0.0 1
14 {} {0.348685256956 0.30784701048 0.564133254642} Si32 55 0.0 1
14 {} {0.349152046238 0.383692256858 0.939340241484} Si33 56 0.0 1
14 {} {0.598553894558 0.307916449095 0.693474153654} Si34 57 0.0 1
14 {} {0.599175173558 0.385793065364 0.812430648608} Si35 58 0.0 1
14 {} {0.350929818426 0.536483914193 0.952471687465} Si36 59 0.0 1
14 {} {0.598565486141 0.539176377624 0.82484762115} Si37 60 0.0 1
14 {} {0.348776334914 0.463789983494 0.563390709763} Si38 61 0.0 1
14 {} {0.345167244816 0.228449012364 0.942644160497} Si39 62 0.0 1
14 {} {0.599239781421 0.464049029481 0.692530772245} Si40 63 0.0 1
14 {} {0.595084645036 0.229276842274 0.814725957586} Si41 64 0.0 1
8 {} {0.861743775323 0.590041271041 0.0448885471477} O13 65 0.0 1
1 {} {0.761470220012 0.594251346013 0.104785630949} H12 66 0.0 1
8 {} {0.593834343095 0.594306641181 0.743615170658} O14 67 0.0 1
14 {} {0.596654546421 0.658963947428 0.743055343256} Si42 68 0.0 1
8 {} {0.834117335017 0.176937700315 0.0409260617691} O15 69 0.0 1
1 {} {0.432975943594 0.173442866328 0.101273591363} H13 70 0.0 1
8 {} {0.584239288974 0.178297418308 0.71479077491} O16 71 0.0 1
1 {} {0.683447615781 0.174907843544 0.65462587088} H14 72 0.0 1
7 {} {0.449367345312 0.683905231511 0.644134282714} N 73 0.0 1
1 {} {0.437305964445 0.725839328285 0.651272655421} H16 74 0.0 1
9 {} {0.797730575223 0.674885291388 0.718056057384} F4 75 0.0 1
9 {} {0.365304049149 0.680105505113 0.39301602965} F5 76 0.0 1
9 {} {0.560368936434 0.679300076999 0.880552441043} F3 77 0.0 1
9 {} {0.125213200935 0.667672408895 0.545688496514} F1 78 0.0 1
9 {} {0.455072541187 0.785948399168 0.638960135697} F2 79 0.0 1
9 {} {0.582362597257 0.765719498515 0.512532436399} F6 80 0.0 1
@end
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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