iterations/neb0_image09_iter66.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 {} {0.849685580132 0.307899110548 0.0626418655536} Si1 1 0.0 1
14 {} {0.850172422726 0.385244482892 0.444496521629} Si2 2 0.0 1
14 {} {0.0996257501543 0.307612107516 0.192741486853} Si3 3 0.0 1
14 {} {0.0999694481167 0.38358789414 0.318162465608} Si4 4 0.0 1
14 {} {0.861261117186 0.542467519736 0.43939373642} Si5 5 0.0 1
14 {} {0.104783157218 0.537959680369 0.304792053127} Si6 6 0.0 1
14 {} {0.849215936179 0.458885636693 0.0658290669881} Si7 7 0.0 1
14 {} {0.84589142822 0.229905575804 0.44229546821} Si8 8 0.0 1
14 {} {0.100008524808 0.458683988087 0.192958821879} Si9 9 0.0 1
14 {} {0.0956917006107 0.22914558351 0.313703328658} Si10 10 0.0 1
8 {} {0.340103984378 0.592205599312 0.524385309948} O1 11 0.0 1
14 {} {0.353290845971 0.659383901283 0.517386365284} Si11 12 0.0 1
8 {} {0.112798453964 0.589599125389 0.208347456289} O2 13 0.0 1
1 {} {0.0121942852788 0.594209265053 0.148992344474} H1 14 0.0 1
8 {} {0.334872180669 0.178325780161 0.540483473423} O3 15 0.0 1
1 {} {0.933797353018 0.175235585272 0.601035739315} H2 16 0.0 1
8 {} {0.0846236927512 0.17742337011 0.215941463809} O4 17 0.0 1
1 {} {0.183619148732 0.17384793008 0.155817877868} H3 18 0.0 1
14 {} {0.850105829789 0.30814111612 0.565185544988} Si12 19 0.0 1
14 {} {0.850060465506 0.384468242749 0.938425069812} Si13 20 0.0 1
14 {} {0.100067411764 0.309569325908 0.694485013579} Si14 21 0.0 1
14 {} {0.100790273079 0.388277867533 0.812387162575} Si15 22 0.0 1
14 {} {0.852001482138 0.537753908148 0.951191767955} Si16 23 0.0 1
14 {} {0.103453728051 0.543549356283 0.820868644552} Si17 24 0.0 1
14 {} {0.851211555844 0.464306323914 0.560723061582} Si18 25 0.0 1
14 {} {0.846041781108 0.22922498771 0.942593469909} Si19 26 0.0 1
14 {} {0.101351939946 0.466925102064 0.690660170264} Si20 27 0.0 1
14 {} {0.096292088102 0.230454452382 0.814905914001} Si21 28 0.0 1
8 {} {0.363961537494 0.589241061801 0.0470906166853} O5 29 0.0 1
1 {} {0.263394726818 0.594224871503 0.106787788275} H4 30 0.0 1
8 {} {0.11085186772 0.604456980432 0.779301001153} O6 31 0.0 1
1 {} {0.113288883215 0.625614068339 0.700929129712} H5 32 0.0 1
8 {} {0.334856204068 0.17770989303 0.0410923257292} O7 33 0.0 1
1 {} {0.933895868306 0.174014991482 0.100957790278} H6 34 0.0 1
8 {} {0.0849634624736 0.179895517114 0.713936753139} O8 35 0.0 1
1 {} {0.184526473564 0.176013380872 0.654221679881} H7 36 0.0 1
14 {} {0.34952166669 0.307872074517 0.0627027197459} Si22 37 0.0 1
14 {} {0.350063278602 0.385409331832 0.444237114875} Si23 38 0.0 1
14 {} {0.599551500599 0.308071348685 0.192656183801} Si24 39 0.0 1
14 {} {0.600290761729 0.38402607284 0.318459102275} Si25 40 0.0 1
14 {} {0.35378354311 0.54132157788 0.435216009729} Si26 41 0.0 1
14 {} {0.609164118295 0.541258650463 0.310371379504} Si27 42 0.0 1
14 {} {0.353384289568 0.458694593045 0.0684993094249} Si28 43 0.0 1
14 {} {0.345582235206 0.229841085266 0.442118833973} Si29 44 0.0 1
14 {} {0.603211891372 0.460565041386 0.197777039435} Si30 45 0.0 1
14 {} {0.59579164936 0.22957780209 0.313877474826} Si31 46 0.0 1
8 {} {0.875310464396 0.590673689705 0.539067911832} O9 47 0.0 1
1 {} {0.94794142858 0.622628633881 0.529506150562} H8 48 0.0 1
8 {} {0.617318852935 0.591191402213 0.209491887172} O10 49 0.0 1
1 {} {0.514701776049 0.595660204627 0.151928470832} H9 50 0.0 1
8 {} {0.834665860722 0.178438009606 0.540780545669} O11 51 0.0 1
1 {} {0.434018139794 0.174786136848 0.600561312804} H10 52 0.0 1
8 {} {0.585012747017 0.177932393601 0.215858134179} O12 53 0.0 1
1 {} {0.684002910161 0.174334992423 0.155719347071} H11 54 0.0 1
14 {} {0.349192894077 0.30819739246 0.56449278097} Si32 55 0.0 1
14 {} {0.350668354726 0.384642076178 0.93950903622} Si33 56 0.0 1
14 {} {0.599275587971 0.308719284204 0.693540180583} Si34 57 0.0 1
14 {} {0.599966774648 0.386858542736 0.812242676037} Si35 58 0.0 1
14 {} {0.35357173704 0.536986728159 0.953704203211} Si36 59 0.0 1
14 {} {0.600278103259 0.541656135254 0.819238942926} Si37 60 0.0 1
14 {} {0.351387121805 0.464282433703 0.560591306838} Si38 61 0.0 1
14 {} {0.346234276707 0.229204968696 0.942754073418} Si39 62 0.0 1
14 {} {0.600978060858 0.465120672648 0.691032197203} Si40 63 0.0 1
14 {} {0.595991808291 0.229949347277 0.814599979658} Si41 64 0.0 1
8 {} {0.861201075973 0.590082225504 0.0445720140308} O13 65 0.0 1
1 {} {0.761852851027 0.594735485302 0.105858005652} H12 66 0.0 1
8 {} {0.592673439833 0.59722276074 0.744764207451} O14 67 0.0 1
14 {} {0.587495510759 0.663032164111 0.745851549014} Si42 68 0.0 1
8 {} {0.834881714511 0.177702645367 0.0408772308053} O15 69 0.0 1
1 {} {0.43387594925 0.174167845372 0.101217067304} H13 70 0.0 1
8 {} {0.584875165421 0.179116904853 0.714379536955} O16 71 0.0 1
1 {} {0.684191102119 0.175516723412 0.654361863931} H14 72 0.0 1
7 {} {0.440498263034 0.688745606713 0.647434615154} N 73 0.0 1
1 {} {0.434391870175 0.753798645611 0.655383332803} H16 74 0.0 1
9 {} {0.782792000591 0.681439147358 0.718258900119} F4 75 0.0 1
9 {} {0.2654842535 0.683591096924 0.393703482629} F5 76 0.0 1
9 {} {0.547256278391 0.678760451157 0.886007310162} F3 77 0.0 1
9 {} {0.140099818778 0.661045873154 0.584730090231} F1 78 0.0 1
9 {} {0.437008996823 0.792539377034 0.659359308007} F2 79 0.0 1
9 {} {0.553881952559 0.659573136635 0.451810824815} 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 {{}}
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Type string atom
UseColor int 0
@end
@data
@end