./iterations/neb0_image09_iter19.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 {} {0.849564668477 0.30806695528 0.0623691673573} Si1 1 0.0 1
14 {} {0.850250624422 0.385379947067 0.444283169203} Si2 2 0.0 1
14 {} {0.0995127083904 0.307720242713 0.192358341563} Si3 3 0.0 1
14 {} {0.0997069338981 0.383673655999 0.317574080712} Si4 4 0.0 1
14 {} {0.860698645454 0.543212885931 0.439630031044} Si5 5 0.0 1
14 {} {0.102890608567 0.537739320745 0.304610560378} Si6 6 0.0 1
14 {} {0.846857306495 0.459262502649 0.066741152442} Si7 7 0.0 1
14 {} {0.845961819212 0.230109946682 0.442251337495} Si8 8 0.0 1
14 {} {0.099294028083 0.458714100922 0.191993762152} Si9 9 0.0 1
14 {} {0.0956686636469 0.229307382461 0.313592350682} Si10 10 0.0 1
8 {} {0.327602643855 0.591016063255 0.526800335807} O1 11 0.0 1
14 {} {0.347988337357 0.658289832196 0.518218341054} Si11 12 0.0 1
8 {} {0.113225567102 0.589536152089 0.208412436477} O2 13 0.0 1
1 {} {0.0132114861577 0.594425586669 0.148832752405} H1 14 0.0 1
8 {} {0.334833801945 0.17808853102 0.540233013559} O3 15 0.0 1
1 {} {0.933725565043 0.175378759004 0.60093528465} H2 16 0.0 1
8 {} {0.0845525170677 0.177547777116 0.215927265303} O4 17 0.0 1
1 {} {0.183556239698 0.174008123503 0.15580954022} H3 18 0.0 1
14 {} {0.850274159079 0.308351115365 0.565110067949} Si12 19 0.0 1
14 {} {0.849315598736 0.384839198285 0.938994624688} Si13 20 0.0 1
14 {} {0.0998559559813 0.309748009872 0.694803744856} Si14 21 0.0 1
14 {} {0.100740736447 0.388401248697 0.813205463005} Si15 22 0.0 1
14 {} {0.852463166825 0.537650317395 0.950844353952} Si16 23 0.0 1
14 {} {0.104240138393 0.542970223199 0.820831340982} Si17 24 0.0 1
14 {} {0.851364178669 0.464515584718 0.559965385459} Si18 25 0.0 1
14 {} {0.845972674312 0.229362925911 0.942510880612} Si19 26 0.0 1
14 {} {0.10138421982 0.466508776423 0.690014357809} Si20 27 0.0 1
14 {} {0.0961370812924 0.230595128298 0.814917720177} Si21 28 0.0 1
8 {} {0.363565791173 0.589601677173 0.046677000718} O5 29 0.0 1
1 {} {0.263444142807 0.594207673961 0.107066203151} H4 30 0.0 1
8 {} {0.109321897255 0.603898738815 0.781512046599} O6 31 0.0 1
1 {} {0.107578905983 0.626900078771 0.705387733885} H5 32 0.0 1
8 {} {0.334873518824 0.177886673926 0.0410508426363} O7 33 0.0 1
1 {} {0.933868365824 0.174213487867 0.100993494995} H6 34 0.0 1
8 {} {0.0850399290382 0.180085321677 0.713808517539} O8 35 0.0 1
1 {} {0.184586397255 0.176199674445 0.65407276767} H7 36 0.0 1
14 {} {0.349663226947 0.30809415576 0.062520450465} Si22 37 0.0 1
14 {} {0.350316299907 0.384677703976 0.443317461644} Si23 38 0.0 1
14 {} {0.599689298616 0.308335066925 0.192356042828} Si24 39 0.0 1
14 {} {0.600803836572 0.384350315553 0.31791481367} Si25 40 0.0 1
14 {} {0.349397916688 0.540382162339 0.435558877704} Si26 41 0.0 1
14 {} {0.606891760555 0.542797657011 0.313359874415} Si27 42 0.0 1
14 {} {0.354504892696 0.459024585527 0.0692155152173} Si28 43 0.0 1
14 {} {0.345485639846 0.229712367046 0.442146060196} Si29 44 0.0 1
14 {} {0.602311187259 0.461807652329 0.200619749299} Si30 45 0.0 1
14 {} {0.595802609347 0.229873510276 0.313881456467} Si31 46 0.0 1
8 {} {0.873901326413 0.59101633483 0.54055698825} O9 47 0.0 1
1 {} {0.953462241765 0.621618553914 0.53544577437} H8 48 0.0 1
8 {} {0.617297300879 0.591417722918 0.208949768064} O10 49 0.0 1
1 {} {0.515429042749 0.595762599174 0.150578791897} H9 50 0.0 1
8 {} {0.834575967113 0.17863600915 0.540713370368} O11 51 0.0 1
1 {} {0.433812482126 0.174760023338 0.600527941612} H10 52 0.0 1
8 {} {0.585042038904 0.178213214125 0.215901853188} O12 53 0.0 1
1 {} {0.684027041731 0.174569910523 0.155787726264} H11 54 0.0 1
14 {} {0.349070813896 0.307878577232 0.564860411897} Si32 55 0.0 1
14 {} {0.351575411932 0.384987512435 0.939669393172} Si33 56 0.0 1
14 {} {0.599534231673 0.308807302836 0.693502106783} Si34 57 0.0 1
14 {} {0.600365549249 0.386994451143 0.811929357726} Si35 58 0.0 1
14 {} {0.354495819842 0.537199826803 0.953621615963} Si36 59 0.0 1
14 {} {0.601239111246 0.541581511063 0.81879683881} Si37 60 0.0 1
14 {} {0.351747023374 0.463190505114 0.56049273445} Si38 61 0.0 1
14 {} {0.346212179986 0.229378218813 0.942673418384} Si39 62 0.0 1
14 {} {0.601627778196 0.465097724114 0.690554226301} Si40 63 0.0 1
14 {} {0.595989415765 0.230092945698 0.814600624012} Si41 64 0.0 1
8 {} {0.861854607499 0.590252646809 0.043516831909} O13 65 0.0 1
1 {} {0.76336928803 0.594377231735 0.105632710725} H12 66 0.0 1
8 {} {0.59569970186 0.59692199066 0.742835474901} O14 67 0.0 1
14 {} {0.593563744676 0.662506400331 0.742848649243} Si42 68 0.0 1
8 {} {0.834875715687 0.177869515079 0.0408768527005} O15 69 0.0 1
1 {} {0.433894406536 0.174380780268 0.101178069833} H13 70 0.0 1
8 {} {0.584740696644 0.179312034045 0.714257317419} O16 71 0.0 1
1 {} {0.684085054972 0.175773892436 0.654242818756} H14 72 0.0 1
7 {} {0.448781820528 0.68833614719 0.642166754482} N 73 0.0 1
1 {} {0.441900981119 0.752093757338 0.646878175392} H16 74 0.0 1
9 {} {0.790609323128 0.680770463081 0.721308511591} F4 75 0.0 1
9 {} {0.265560434877 0.682349405788 0.392751677224} F5 76 0.0 1
9 {} {0.540283118413 0.680244408047 0.879233826648} F3 77 0.0 1
9 {} {0.138565639106 0.663052354231 0.587680297218} F1 78 0.0 1
9 {} {0.43626205786 0.790475146505 0.662088004451} F2 79 0.0 1
9 {} {0.554595611121 0.658046392405 0.454362651572} 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
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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