iterations/neb0_image03_iter59.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 {} {0.848475815662 0.307181512155 0.063061155845} Si1 1 0.0 1
14 {} {0.848956349118 0.385274464211 0.44490595911} Si2 2 0.0 1
14 {} {0.0984521355193 0.307081292882 0.193118935781} Si3 3 0.0 1
14 {} {0.0987023494666 0.383349819309 0.318088303519} Si4 4 0.0 1
14 {} {0.856081672252 0.540970624466 0.436806735996} Si5 5 0.0 1
14 {} {0.103285930779 0.537520613865 0.30748121818} Si6 6 0.0 1
14 {} {0.850795811808 0.459011550756 0.0644623826992} Si7 7 0.0 1
14 {} {0.845214142581 0.229344759616 0.442133563505} Si8 8 0.0 1
14 {} {0.0995293389749 0.458526713033 0.193135417765} Si9 9 0.0 1
14 {} {0.0950994272623 0.228587401339 0.314033972684} Si10 10 0.0 1
8 {} {0.352977591453 0.592822409868 0.523333015377} O1 11 0.0 1
14 {} {0.332991762501 0.657113556019 0.528583368447} Si11 12 0.0 1
8 {} {0.110984888184 0.58979058576 0.211914120093} O2 13 0.0 1
1 {} {0.0112843062647 0.593298524536 0.151356540241} H1 14 0.0 1
8 {} {0.334250653702 0.177986812292 0.541080355809} O3 15 0.0 1
1 {} {0.933236519132 0.174781217801 0.60150523108} H2 16 0.0 1
8 {} {0.083922693036 0.176883856743 0.216065103795} O4 17 0.0 1
1 {} {0.182814716585 0.173355034495 0.15584343009} H3 18 0.0 1
14 {} {0.848916863603 0.30770939137 0.564647422662} Si12 19 0.0 1
14 {} {0.849433588662 0.383912877126 0.939049682854} Si13 20 0.0 1
14 {} {0.0990964621808 0.308362655433 0.693849578746} Si14 21 0.0 1
14 {} {0.0994291142413 0.386656169791 0.812195845239} Si15 22 0.0 1
14 {} {0.850999517955 0.537869189014 0.948867176608} Si16 23 0.0 1
14 {} {0.102362378333 0.541709774046 0.824547883739} Si17 24 0.0 1
14 {} {0.850123143632 0.46397711102 0.563024312967} Si18 25 0.0 1
14 {} {0.845142917 0.228498127162 0.942572041742} Si19 26 0.0 1
14 {} {0.0991633968357 0.465407626567 0.693400129627} Si20 27 0.0 1
14 {} {0.0952827359351 0.229446287259 0.814809199724} Si21 28 0.0 1
8 {} {0.362916095829 0.58878092113 0.0473800185018} O5 29 0.0 1
1 {} {0.262380665702 0.593848377141 0.10637501501} H4 30 0.0 1
8 {} {0.126689470261 0.59865732567 0.75376203861} O6 31 0.0 1
1 {} {0.0268910820155 0.622055898535 0.736277402017} H5 32 0.0 1
8 {} {0.334077460698 0.17690198332 0.0410133289182} O7 33 0.0 1
1 {} {0.933010003786 0.173448204759 0.101173145039} H6 34 0.0 1
8 {} {0.0842904506626 0.178555109877 0.714582917335} O8 35 0.0 1
1 {} {0.183564246024 0.175022958835 0.654516372106} H7 36 0.0 1
14 {} {0.348297102169 0.307051313089 0.0630392760039} Si22 37 0.0 1
14 {} {0.348693268741 0.385521142897 0.444750081091} Si23 38 0.0 1
14 {} {0.598286043351 0.307136766824 0.193108612066} Si24 39 0.0 1
14 {} {0.598950451019 0.38358925979 0.317908826861} Si25 40 0.0 1
14 {} {0.353935887474 0.539769716979 0.433891401306} Si26 41 0.0 1
14 {} {0.606644402295 0.538296759542 0.308603595001} Si27 42 0.0 1
14 {} {0.350376766961 0.458054989855 0.0670800574845} Si28 43 0.0 1
14 {} {0.34513977968 0.229294469494 0.442022757296} Si29 44 0.0 1
14 {} {0.601885990248 0.459017653491 0.193249764868} Si30 45 0.0 1
14 {} {0.595139823784 0.228640516824 0.314089727516} Si31 46 0.0 1
8 {} {0.853751135788 0.593378856016 0.527227593036} O9 47 0.0 1
1 {} {0.938778295472 0.622298075493 0.518300458484} H8 48 0.0 1
8 {} {0.614356389398 0.590194586478 0.211985705909} O10 49 0.0 1
1 {} {0.513059397187 0.593982646401 0.152787759208} H9 50 0.0 1
8 {} {0.834054572914 0.178087110786 0.541316680789} O11 51 0.0 1
1 {} {0.433365581246 0.174517974116 0.601252693241} H10 52 0.0 1
8 {} {0.584220238701 0.176984203875 0.21599232465} O12 53 0.0 1
1 {} {0.683099056226 0.173522079321 0.155723639659} H11 54 0.0 1
14 {} {0.348690565829 0.307836725537 0.564137806851} Si32 55 0.0 1
14 {} {0.349194271658 0.38369370943 0.939375011429} Si33 56 0.0 1
14 {} {0.59855291968 0.307923370314 0.693490953242} Si34 57 0.0 1
14 {} {0.599141832652 0.385814641728 0.812382923396} Si35 58 0.0 1
14 {} {0.350500863176 0.536501322325 0.952286288478} Si36 59 0.0 1
14 {} {0.59824654978 0.53914420925 0.824889509747} Si37 60 0.0 1
14 {} {0.348769991376 0.463870636104 0.563338437675} Si38 61 0.0 1
14 {} {0.345167864934 0.22845293139 0.942655749525} Si39 62 0.0 1
14 {} {0.599239671932 0.464085445217 0.692474988188} Si40 63 0.0 1
14 {} {0.595090091435 0.229277578425 0.814733570096} Si41 64 0.0 1
8 {} {0.86168842365 0.589988246683 0.0448973774829} O13 65 0.0 1
1 {} {0.761499899736 0.594242372218 0.104834765724} H12 66 0.0 1
8 {} {0.594087626065 0.594238693744 0.743669343846} O14 67 0.0 1
14 {} {0.59643627579 0.65888664263 0.743020063639} Si42 68 0.0 1
8 {} {0.834100622369 0.176934729674 0.0409301286794} O15 69 0.0 1
1 {} {0.432962089257 0.173447879135 0.101269628175} H13 70 0.0 1
8 {} {0.584207275373 0.17829986002 0.714789346845} O16 71 0.0 1
1 {} {0.683426031144 0.174911421193 0.654628402125} H14 72 0.0 1
7 {} {0.449809634449 0.683935634912 0.643808063704} N 73 0.0 1
1 {} {0.437372957289 0.726029188337 0.651486065666} H16 74 0.0 1
9 {} {0.797543065645 0.674943482103 0.718349214461} F4 75 0.0 1
9 {} {0.364628573683 0.680178046818 0.393189588184} F5 76 0.0 1
9 {} {0.560540641795 0.679413296956 0.880578283809} F3 77 0.0 1
9 {} {0.12540262244 0.667753450214 0.545825075749} F1 78 0.0 1
9 {} {0.45474859981 0.785524432683 0.639431066732} F2 79 0.0 1
9 {} {0.582133727915 0.766067508183 0.512496448145} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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@Columns Subset
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