iterations/neb0_image09_iter64.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.84969141033 0.307884176879 0.0626401851773} Si1 1 0.0 1
14 {} {0.850186421126 0.38522769606 0.444502622937} Si2 2 0.0 1
14 {} {0.0996268817903 0.307601882455 0.192747412408} Si3 3 0.0 1
14 {} {0.100017630518 0.383585763419 0.31816316582} Si4 4 0.0 1
14 {} {0.861362040229 0.542449960745 0.439350818902} Si5 5 0.0 1
14 {} {0.104653839991 0.537959326676 0.304762889469} Si6 6 0.0 1
14 {} {0.849310673242 0.458870693563 0.0658018756265} Si7 7 0.0 1
14 {} {0.845897495315 0.229907618135 0.442307489466} Si8 8 0.0 1
14 {} {0.100034272978 0.45870405008 0.193050459668} Si9 9 0.0 1
14 {} {0.095684286639 0.229143763854 0.313698596016} Si10 10 0.0 1
8 {} {0.340057275906 0.5921319696 0.524690720728} O1 11 0.0 1
14 {} {0.35352716228 0.659314971996 0.517215797767} Si11 12 0.0 1
8 {} {0.112831827833 0.589596296741 0.208342020625} O2 13 0.0 1
1 {} {0.0121654717238 0.594198244657 0.149011812522} H1 14 0.0 1
8 {} {0.334881531709 0.178325348785 0.540480963362} O3 15 0.0 1
1 {} {0.933796167953 0.175236172879 0.601033812614} H2 16 0.0 1
8 {} {0.0846215888958 0.177418010914 0.215933864055} O4 17 0.0 1
1 {} {0.183616812302 0.173844917959 0.155816644873} H3 18 0.0 1
14 {} {0.850103547966 0.308134930999 0.565185748268} Si12 19 0.0 1
14 {} {0.850073784088 0.384450971933 0.938425445168} Si13 20 0.0 1
14 {} {0.100085163793 0.309574289089 0.694494837441} Si14 21 0.0 1
14 {} {0.100810238009 0.388286758794 0.812349913972} Si15 22 0.0 1
14 {} {0.851930841717 0.537752423604 0.951222503362} Si16 23 0.0 1
14 {} {0.103410370637 0.543605222082 0.8208496335} Si17 24 0.0 1
14 {} {0.851197942285 0.46430517897 0.560765410115} Si18 25 0.0 1
14 {} {0.84604215782 0.229224565544 0.942598670452} Si19 26 0.0 1
14 {} {0.101385249842 0.466947228801 0.690664034679} Si20 27 0.0 1
14 {} {0.0963005473232 0.230449866395 0.814910545604} Si21 28 0.0 1
8 {} {0.363982328935 0.589225353988 0.0470767933333} O5 29 0.0 1
1 {} {0.263429691555 0.594226113825 0.10677848498} H4 30 0.0 1
8 {} {0.110812242705 0.60436286563 0.779571294056} O6 31 0.0 1
1 {} {0.113424522819 0.62564587735 0.700664197826} H5 32 0.0 1
8 {} {0.334859108327 0.177709791539 0.0410929335917} O7 33 0.0 1
1 {} {0.93389703848 0.174012970694 0.100955662356} H6 34 0.0 1
8 {} {0.084961379025 0.179889133922 0.713935538939} O8 35 0.0 1
1 {} {0.184520269673 0.176007520731 0.654225964965} H7 36 0.0 1
14 {} {0.34950579055 0.307869961976 0.0626929717448} Si22 37 0.0 1
14 {} {0.350037329645 0.385461899487 0.444359672066} Si23 38 0.0 1
14 {} {0.599541170548 0.308054949819 0.192659794763} Si24 39 0.0 1
14 {} {0.600222923723 0.384009277215 0.318492691119} Si25 40 0.0 1
14 {} {0.353817033385 0.541326566122 0.435134793269} Si26 41 0.0 1
14 {} {0.609400988637 0.541203939153 0.310273224015} Si27 42 0.0 1
14 {} {0.353299191507 0.4587008492 0.0684467412723} Si28 43 0.0 1
14 {} {0.345582338506 0.229852691343 0.442137859071} Si29 44 0.0 1
14 {} {0.603225028871 0.460533170719 0.197701280358} Si30 45 0.0 1
14 {} {0.595786850065 0.229567644536 0.313881767552} Si31 46 0.0 1
8 {} {0.875457469538 0.590685893223 0.539060214555} O9 47 0.0 1
1 {} {0.947827587983 0.622643298006 0.529355943072} H8 48 0.0 1
8 {} {0.617363036168 0.591193153451 0.20947141009} O10 49 0.0 1
1 {} {0.51461686342 0.59567065537 0.151972070317} H9 50 0.0 1
8 {} {0.834665660392 0.178433238585 0.540785710642} O11 51 0.0 1
1 {} {0.434017166593 0.174780886358 0.600557181205} H10 52 0.0 1
8 {} {0.585009649989 0.177926074271 0.215845929615} O12 53 0.0 1
1 {} {0.684006112107 0.174333866373 0.155716375015} H11 54 0.0 1
14 {} {0.349192109212 0.308234939697 0.564435765668} Si32 55 0.0 1
14 {} {0.350630392723 0.384633932299 0.939526684821} Si33 56 0.0 1
14 {} {0.599247781335 0.30871112852 0.693539616745} Si34 57 0.0 1
14 {} {0.599921486326 0.386857432845 0.812246353136} Si35 58 0.0 1
14 {} {0.353578583555 0.536981766175 0.953665247392} Si36 59 0.0 1
14 {} {0.600305158402 0.541619720932 0.819266444511} Si37 60 0.0 1
14 {} {0.351365583263 0.464288927638 0.560573632788} Si38 61 0.0 1
14 {} {0.346231707878 0.229210895856 0.942763784229} Si39 62 0.0 1
14 {} {0.600902892817 0.465130994031 0.691043918188} Si40 63 0.0 1
14 {} {0.595992061953 0.229947710971 0.814596897368} Si41 64 0.0 1
8 {} {0.861193389845 0.590070560566 0.044613664779} O13 65 0.0 1
1 {} {0.761778906012 0.59475362581 0.105859430432} H12 66 0.0 1
8 {} {0.592453034079 0.597214286084 0.744781340985} O14 67 0.0 1
14 {} {0.587429160417 0.663055114254 0.7460446326} Si42 68 0.0 1
8 {} {0.834877725583 0.177699948739 0.0408851127188} O15 69 0.0 1
1 {} {0.433873794063 0.174166195744 0.101215542183} H13 70 0.0 1
8 {} {0.584878360132 0.179111874684 0.714376877944} O16 71 0.0 1
1 {} {0.684188025507 0.175512448052 0.654360251054} H14 72 0.0 1
7 {} {0.440363969784 0.68876108219 0.64737586833} N 73 0.0 1
1 {} {0.434271394128 0.753878893863 0.655710348496} H16 74 0.0 1
9 {} {0.782772048643 0.68147671776 0.718109554245} F4 75 0.0 1
9 {} {0.265578035239 0.683672211639 0.393597038344} F5 76 0.0 1
9 {} {0.547406666875 0.678716542367 0.886368739897} F3 77 0.0 1
9 {} {0.140140072832 0.661016524574 0.584620261657} F1 78 0.0 1
9 {} {0.437067481935 0.792516979109 0.659190847399} F2 79 0.0 1
9 {} {0.553831434361 0.659733896221 0.451619146893} F6 80 0.0 1
@end
@Columns Cell
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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
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end