iterations/neb0_image07_iter59.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849223114667 0.307512917036 0.0630717355415} Si1 1 0.0 1
14 {} {0.849680246312 0.385234074678 0.444880143968} Si2 2 0.0 1
14 {} {0.0993060005945 0.30738017383 0.193106458907} Si3 3 0.0 1
14 {} {0.0996820484732 0.383575661018 0.318265685395} Si4 4 0.0 1
14 {} {0.857788510484 0.540743070331 0.43795189571} Si5 5 0.0 1
14 {} {0.104379303951 0.53822748494 0.307665516948} Si6 6 0.0 1
14 {} {0.852201258069 0.458961137133 0.0649702811151} Si7 7 0.0 1
14 {} {0.84538647806 0.229661952079 0.442250450561} Si8 8 0.0 1
14 {} {0.100672061936 0.459009788084 0.194492777936} Si9 9 0.0 1
14 {} {0.095280915948 0.228914297655 0.313978608939} Si10 10 0.0 1
8 {} {0.368610236261 0.596300291161 0.515189814281} O1 11 0.0 1
14 {} {0.345361163377 0.661609081868 0.51714792287} Si11 12 0.0 1
8 {} {0.110775349495 0.589869232624 0.210723591853} O2 13 0.0 1
1 {} {0.0109229375578 0.593050540467 0.150232974762} H1 14 0.0 1
8 {} {0.334615610387 0.178407187918 0.540816728889} O3 15 0.0 1
1 {} {0.933439661134 0.175106656628 0.601315283397} H2 16 0.0 1
8 {} {0.0842898743782 0.177167652744 0.216084803878} O4 17 0.0 1
1 {} {0.183134242882 0.173713655772 0.155792921937} H3 18 0.0 1
14 {} {0.849422334306 0.307901631199 0.564852418603} Si12 19 0.0 1
14 {} {0.850447003546 0.384097161842 0.938957217342} Si13 20 0.0 1
14 {} {0.0996679065757 0.309053922081 0.694153388022} Si14 21 0.0 1
14 {} {0.100256066416 0.387648664608 0.811573868271} Si15 22 0.0 1
14 {} {0.85029825851 0.537852540605 0.94882631716} Si16 23 0.0 1
14 {} {0.104108683801 0.542468366329 0.827607779258} Si17 24 0.0 1
14 {} {0.851058232919 0.463890997718 0.563002748957} Si18 25 0.0 1
14 {} {0.845419311907 0.228893057974 0.942652490554} Si19 26 0.0 1
14 {} {0.100153940576 0.46695894981 0.693601841865} Si20 27 0.0 1
14 {} {0.0956628534193 0.23005294958 0.814803029698} Si21 28 0.0 1
8 {} {0.365041268348 0.588642927666 0.0477014748327} O5 29 0.0 1
1 {} {0.263654220296 0.594073461284 0.105583393602} H4 30 0.0 1
8 {} {0.145440533925 0.601344612044 0.765494276869} O6 31 0.0 1
1 {} {0.0528490831258 0.619797057138 0.719753701533} H5 32 0.0 1
8 {} {0.334338778988 0.177255985593 0.0410192049911} O7 33 0.0 1
1 {} {0.933356973841 0.173813859936 0.101076905031} H6 34 0.0 1
8 {} {0.0845573679768 0.179224514313 0.714336318491} O8 35 0.0 1
1 {} {0.183921425322 0.175648774671 0.654375666154} H7 36 0.0 1
14 {} {0.34901397117 0.307435804904 0.0629267681567} Si22 37 0.0 1
14 {} {0.349196803141 0.386573283827 0.445335477345} Si23 38 0.0 1
14 {} {0.598857440232 0.30768758014 0.19317232192} Si24 39 0.0 1
14 {} {0.599402657821 0.38395933217 0.31849503757} Si25 40 0.0 1
14 {} {0.357980821335 0.541523323873 0.433006289238} Si26 41 0.0 1
14 {} {0.609705669059 0.538309133323 0.307265862042} Si27 42 0.0 1
14 {} {0.351545495101 0.458141447 0.0679755843068} Si28 43 0.0 1
14 {} {0.345300678715 0.229853234136 0.442079929652} Si29 44 0.0 1
14 {} {0.603460767673 0.459105961242 0.193458085038} Si30 45 0.0 1
14 {} {0.595347973944 0.229151645309 0.313997272927} Si31 46 0.0 1
8 {} {0.86295131405 0.591755451369 0.533359039389} O9 47 0.0 1
1 {} {0.936649981331 0.622659762374 0.515548748817} H8 48 0.0 1
8 {} {0.615146914882 0.590785718951 0.212365188598} O10 49 0.0 1
1 {} {0.51341712492 0.594091376263 0.153135787954} H9 50 0.0 1
8 {} {0.834344314486 0.17823294911 0.541014141188} O11 51 0.0 1
1 {} {0.433734785441 0.174846547248 0.600923543908} H10 52 0.0 1
8 {} {0.584546198876 0.177465019938 0.215919909584} O12 53 0.0 1
1 {} {0.683445970429 0.174033260906 0.155659491479} H11 54 0.0 1
14 {} {0.348927148188 0.308556065602 0.563919508761} Si32 55 0.0 1
14 {} {0.349495616521 0.384036299317 0.939607371335} Si33 56 0.0 1
14 {} {0.598766891255 0.308237130905 0.693568931227} Si34 57 0.0 1
14 {} {0.59947437337 0.38623051174 0.812358080503} Si35 58 0.0 1
14 {} {0.351088751222 0.536159672395 0.953279909434} Si36 59 0.0 1
14 {} {0.597892876849 0.539546629719 0.824586895226} Si37 60 0.0 1
14 {} {0.34929512168 0.465264060013 0.563047922192} Si38 61 0.0 1
14 {} {0.345508112776 0.228861477732 0.942801952594} Si39 62 0.0 1
14 {} {0.599702135196 0.464483275098 0.692089458844} Si40 63 0.0 1
14 {} {0.595326089182 0.229564405252 0.814631522375} Si41 64 0.0 1
8 {} {0.860481939873 0.589996056146 0.0447293983465} O13 65 0.0 1
1 {} {0.760846568979 0.59439772886 0.105013377975} H12 66 0.0 1
8 {} {0.597257384597 0.595260877214 0.745348139172} O14 67 0.0 1
14 {} {0.59600854092 0.659771907514 0.744629259522} Si42 68 0.0 1
8 {} {0.834443709736 0.177265672557 0.0408505619936} O15 69 0.0 1
1 {} {0.433261038471 0.17387707595 0.101264634612} H13 70 0.0 1
8 {} {0.584575549392 0.178598997427 0.71460622923} O16 71 0.0 1
1 {} {0.683794377418 0.175260335266 0.654421657114} H14 72 0.0 1
7 {} {0.443285429782 0.68774863536 0.648778874034} N 73 0.0 1
1 {} {0.432003749131 0.755427426648 0.66102922799} H16 74 0.0 1
9 {} {0.791048923874 0.67897172616 0.714673853951} F4 75 0.0 1
9 {} {0.301988237389 0.681014534202 0.378402616816} F5 76 0.0 1
9 {} {0.545639263884 0.680493755725 0.879340289451} F3 77 0.0 1
9 {} {0.139551483468 0.667028794392 0.564234025856} F1 78 0.0 1
9 {} {0.429798435541 0.793623426232 0.664467873327} F2 79 0.0 1
9 {} {0.568128813655 0.68608271898 0.489621607723} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
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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@end
@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