./iterations/neb0_image01_iter9.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847798510354 0.306652691175 0.0634486471832} Si1 1 0.0 1
14 {} {0.848077962254 0.385025346417 0.44466901392} Si2 2 0.0 1
14 {} {0.0976121433854 0.306684686684 0.193217193761} Si3 3 0.0 1
14 {} {0.0980242083628 0.382902820005 0.318109211332} Si4 4 0.0 1
14 {} {0.853684253597 0.540566532333 0.434568819343} Si5 5 0.0 1
14 {} {0.103329804416 0.537071595961 0.308582319133} Si6 6 0.0 1
14 {} {0.849171435002 0.457880670591 0.065189545182} Si7 7 0.0 1
14 {} {0.844113988588 0.228833229118 0.441964337395} Si8 8 0.0 1
14 {} {0.0990223560961 0.45810523699 0.193077823211} Si9 9 0.0 1
14 {} {0.0941837325913 0.228206631798 0.314292048947} Si10 10 0.0 1
8 {} {0.361756509379 0.593058425577 0.518724369025} O1 11 0.0 1
14 {} {0.349116516118 0.657228020168 0.521454589568} Si11 12 0.0 1
8 {} {0.111632798036 0.589515322495 0.212857967828} O2 13 0.0 1
1 {} {0.0117446914262 0.593087430827 0.152589700383} H1 14 0.0 1
8 {} {0.333246796672 0.177602387228 0.541626054691} O3 15 0.0 1
1 {} {0.932564355197 0.174522297516 0.602056219125} H2 16 0.0 1
8 {} {0.0831298588094 0.176546486849 0.216056292816} O4 17 0.0 1
1 {} {0.182132842237 0.173071384119 0.155877519781} H3 18 0.0 1
14 {} {0.847599500988 0.307308862009 0.564202966075} Si12 19 0.0 1
14 {} {0.849079031707 0.383013626847 0.938936574359} Si13 20 0.0 1
14 {} {0.0976819126795 0.307371439137 0.693094668654} Si14 21 0.0 1
14 {} {0.0988894568489 0.385287831775 0.812029575532} Si15 22 0.0 1
14 {} {0.849793572136 0.536546592041 0.949113479397} Si16 23 0.0 1
14 {} {0.0978045025578 0.540024121803 0.82312016974} Si17 24 0.0 1
14 {} {0.849705431499 0.463861563135 0.562930566192} Si18 25 0.0 1
14 {} {0.844102142469 0.228091984906 0.942791434527} Si19 26 0.0 1
14 {} {0.0987354906097 0.463952947331 0.692932950151} Si20 27 0.0 1
14 {} {0.0940886040192 0.22885592792 0.815066489259} Si21 28 0.0 1
8 {} {0.360555675483 0.588612781126 0.046008350269} O5 29 0.0 1
1 {} {0.261093444779 0.593141756944 0.106186703564} H4 30 0.0 1
8 {} {0.11163603006 0.595583600493 0.743102904077} O6 31 0.0 1
1 {} {0.0164508498239 0.622638394475 0.738057964708} H5 32 0.0 1
8 {} {0.333082340056 0.176416363626 0.0411154906536} O7 33 0.0 1
1 {} {0.93220926663 0.173140234619 0.101489243594} H6 34 0.0 1
8 {} {0.0833065356543 0.177848619749 0.714996010799} O8 35 0.0 1
1 {} {0.182641641264 0.174523022349 0.654888090771} H7 36 0.0 1
14 {} {0.347536242562 0.306608406939 0.0634699365976} Si22 37 0.0 1
14 {} {0.348427451782 0.384766704235 0.444337404044} Si23 38 0.0 1
14 {} {0.59767526738 0.306537546183 0.192969487331} Si24 39 0.0 1
14 {} {0.598465179958 0.382756204735 0.317726542117} Si25 40 0.0 1
14 {} {0.355331707358 0.538731200779 0.432951905607} Si26 41 0.0 1
14 {} {0.605331149905 0.536879541475 0.307271876449} Si27 42 0.0 1
14 {} {0.348601745119 0.457791517286 0.0655789038556} Si28 43 0.0 1
14 {} {0.344316223383 0.228738292024 0.441929324681} Si29 44 0.0 1
14 {} {0.59944961004 0.457899749 0.192495608367} Si30 45 0.0 1
14 {} {0.594242395728 0.228039599144 0.313995312345} Si31 46 0.0 1
8 {} {0.842326639213 0.595802729719 0.516889411316} O9 47 0.0 1
1 {} {0.939638685504 0.620873343844 0.519025360732} H8 48 0.0 1
8 {} {0.613936371557 0.588655954877 0.209941826305} O10 49 0.0 1
1 {} {0.512415326791 0.592793868157 0.15111134083} H9 50 0.0 1
8 {} {0.833269854648 0.177769397401 0.541855497237} O11 51 0.0 1
1 {} {0.432430891759 0.174350582491 0.601883639044} H10 52 0.0 1
8 {} {0.58333063617 0.176343708875 0.215860386784} O12 53 0.0 1
1 {} {0.682221069022 0.172952409092 0.155537982465} H11 54 0.0 1
14 {} {0.347777556248 0.307175755873 0.564265512691} Si32 55 0.0 1
14 {} {0.348410395324 0.382978168645 0.939100205419} Si33 56 0.0 1
14 {} {0.597727282158 0.307370897728 0.693244482399} Si34 57 0.0 1
14 {} {0.598778381388 0.385166575061 0.812626303488} Si35 58 0.0 1
14 {} {0.347414464429 0.536463114369 0.949952135055} Si36 59 0.0 1
14 {} {0.597108377038 0.538871135263 0.824490201307} Si37 60 0.0 1
14 {} {0.349194806759 0.463197783872 0.56368561698} Si38 61 0.0 1
14 {} {0.343955142442 0.228057122372 0.942849825523} Si39 62 0.0 1
14 {} {0.599587105314 0.46354134454 0.692570001476} Si40 63 0.0 1
14 {} {0.594036321514 0.228857725461 0.815178331889} Si41 64 0.0 1
8 {} {0.86204668666 0.5890942406 0.0443572842011} O13 65 0.0 1
1 {} {0.762059294396 0.593040544884 0.104725105334} H12 66 0.0 1
8 {} {0.591392550796 0.594134796232 0.742675579311} O14 67 0.0 1
14 {} {0.60367069961 0.658262317703 0.740522191479} Si42 68 0.0 1
8 {} {0.833352200302 0.176462411716 0.041109334687} O15 69 0.0 1
1 {} {0.432131815121 0.172984639106 0.101280370803} H13 70 0.0 1
8 {} {0.583222450611 0.177884126297 0.715038849522} O16 71 0.0 1
1 {} {0.682558451875 0.174615078796 0.654894331566} H14 72 0.0 1
7 {} {0.470876793113 0.685912312557 0.633365515649} N 73 0.0 1
1 {} {0.458592548803 0.726028511383 0.640434053431} H16 74 0.0 1
9 {} {0.807917337267 0.672119180922 0.72111973264} F4 75 0.0 1
9 {} {0.390529556171 0.680431915379 0.385830284121} F5 76 0.0 1
9 {} {0.561911708726 0.68102756287 0.874871631465} F3 77 0.0 1
9 {} {0.144871681757 0.670446817887 0.537609013549} F1 78 0.0 1
9 {} {0.421002486374 0.793110685158 0.668195529638} F2 79 0.0 1
9 {} {0.578171938912 0.796127922316 0.567002852854} 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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@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