iterations/neb0_image05_iter1.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848691631062 0.307383149078 0.0628227970219} Si1 1 0.0 1
14 {} {0.849213135556 0.385211137388 0.444419147011} Si2 2 0.0 1
14 {} {0.0985640745654 0.307228627694 0.192776230555} Si3 3 0.0 1
14 {} {0.0989286618597 0.38327772003 0.317852930145} Si4 4 0.0 1
14 {} {0.857142874884 0.542030833287 0.437565733121} Si5 5 0.0 1
14 {} {0.103163758015 0.537434000368 0.306348159194} Si6 6 0.0 1
14 {} {0.847903052003 0.458574105338 0.0660052988864} Si7 7 0.0 1
14 {} {0.84505079139 0.229501622758 0.442130017585} Si8 8 0.0 1
14 {} {0.099131942555 0.458400529337 0.192450006132} Si9 9 0.0 1
14 {} {0.0949364812348 0.228790060937 0.313934550727} Si10 10 0.0 1
8 {} {0.338280012936 0.59069229332 0.525197020438} O1 11 0.0 1
14 {} {0.349890957897 0.655970594647 0.518525663577} Si11 12 0.0 1
8 {} {0.112409485525 0.58958784463 0.210506588511} O2 13 0.0 1
1 {} {0.0124821419115 0.593789953229 0.150532625345} H1 14 0.0 1
8 {} {0.334055138882 0.177866524855 0.540901255076} O3 15 0.0 1
1 {} {0.933142034851 0.174963705406 0.60147592271} H2 16 0.0 1
8 {} {0.0838700409268 0.177085667515 0.216011229792} O4 17 0.0 1
1 {} {0.182832762685 0.173560620416 0.155845820572} H3 18 0.0 1
14 {} {0.848993574913 0.307860633409 0.564648869051} Si12 19 0.0 1
14 {} {0.849303326455 0.383952364691 0.93891919304} Si13 20 0.0 1
14 {} {0.0987876542662 0.308598588432 0.694055938825} Si14 21 0.0 1
14 {} {0.099863496475 0.386931187857 0.812639721676} Si15 22 0.0 1
14 {} {0.851459791567 0.537182886979 0.950125854839} Si16 23 0.0 1
14 {} {0.101380609006 0.541947692903 0.821018430941} Si17 24 0.0 1
14 {} {0.850697892444 0.464200156205 0.561475535997} Si18 25 0.0 1
14 {} {0.845035299518 0.228750281008 0.942646851673} Si19 26 0.0 1
14 {} {0.100149848495 0.465339470365 0.691572022669} Si20 27 0.0 1
14 {} {0.0951342126392 0.229758811368 0.814990512491} Si21 28 0.0 1
8 {} {0.362061385044 0.589140189691 0.0463363817565} O5 29 0.0 1
1 {} {0.262301559841 0.59370740531 0.106689724595} H4 30 0.0 1
8 {} {0.107854604086 0.60016418826 0.761215695578} O6 31 0.0 1
1 {} {0.0652332860986 0.624017106543 0.723586314829} H5 32 0.0 1
8 {} {0.33401694696 0.177196286542 0.0410737467072} O7 33 0.0 1
1 {} {0.933033129047 0.173705887696 0.101243851984} H6 34 0.0 1
8 {} {0.0842224047382 0.179011894353 0.714406511559} O8 35 0.0 1
1 {} {0.183623063273 0.175398951611 0.654455714074} H7 36 0.0 1
14 {} {0.348624305638 0.307380093137 0.0629182645963} Si22 37 0.0 1
14 {} {0.349444811855 0.384694861078 0.443860779653} Si23 38 0.0 1
14 {} {0.598732060084 0.307462679914 0.192682633373} Si24 39 0.0 1
14 {} {0.599653615182 0.383586350689 0.317765332022} Si25 40 0.0 1
14 {} {0.352131105184 0.539513889686 0.434970032765} Si26 41 0.0 1
14 {} {0.605691191113 0.540392429128 0.310814001228} Si27 42 0.0 1
14 {} {0.351702795911 0.458392055149 0.0674283147602} Si28 43 0.0 1
14 {} {0.344909112539 0.229244070404 0.442058285029} Si29 44 0.0 1
14 {} {0.600927908416 0.460031216502 0.196762968739} Si30 45 0.0 1
14 {} {0.595008382209 0.228997959079 0.313921841262} Si31 46 0.0 1
8 {} {0.858988763872 0.593312295574 0.528790883198} O9 47 0.0 1
1 {} {0.946840130943 0.621160102963 0.528263174817} H8 48 0.0 1
8 {} {0.616220753506 0.589893344402 0.20867113652} O10 49 0.0 1
1 {} {0.514049830949 0.594362682641 0.150732853956} H9 50 0.0 1
8 {} {0.833929851117 0.178235007615 0.541275553372} O11 51 0.0 1
1 {} {0.433095707437 0.174562068182 0.601190461556} H10 52 0.0 1
8 {} {0.584207472492 0.177325839626 0.21588800435} O12 53 0.0 1
1 {} {0.683132585618 0.17379428939 0.155674817224} H11 54 0.0 1
14 {} {0.348426457709 0.307528813596 0.56454196457} Si32 55 0.0 1
14 {} {0.350074078202 0.384013306896 0.93933241132} Si33 56 0.0 1
14 {} {0.598639582521 0.308119469606 0.693400253126} Si34 57 0.0 1
14 {} {0.599653287222 0.386094646596 0.812214542921} Si35 58 0.0 1
14 {} {0.35111335943 0.536869653 0.952032801337} Si36 59 0.0 1
14 {} {0.599064566681 0.540369485358 0.821171486455} Si37 60 0.0 1
14 {} {0.35031529537 0.463147104232 0.561998743544} Si38 61 0.0 1
14 {} {0.345070701839 0.228758017956 0.942773661488} Si39 62 0.0 1
14 {} {0.600598158306 0.464341474538 0.691417032522} Si40 63 0.0 1
14 {} {0.595007080711 0.229508463465 0.814887957789} Si41 64 0.0 1
8 {} {0.862022670423 0.589705046255 0.0439258711499} O13 65 0.0 1
1 {} {0.762637418452 0.593706652564 0.105300536614} H12 66 0.0 1
8 {} {0.593615997292 0.595621518752 0.742868459446} O14 67 0.0 1
14 {} {0.597760378123 0.660589477341 0.740729191633} Si42 68 0.0 1
8 {} {0.834139276503 0.177198188499 0.0409800045825} O15 69 0.0 1
1 {} {0.433038441869 0.173709016927 0.101220910621} H13 70 0.0 1
8 {} {0.584010805569 0.178643937408 0.714655539907} O16 71 0.0 1
1 {} {0.683316451107 0.175229749111 0.654554185398} H14 72 0.0 1
7 {} {0.463117021431 0.68602759911 0.633525735273} N 73 0.0 1
1 {} {0.450017156423 0.739633979789 0.643483841208} H16 74 0.0 1
9 {} {0.798603301146 0.67652877743 0.721597475717} F4 75 0.0 1
9 {} {0.332859818331 0.681373204959 0.392769536902} F5 76 0.0 1
9 {} {0.55084831261 0.680583672207 0.876304273029} F3 77 0.0 1
9 {} {0.143664880742 0.666603988075 0.56252086136} F1 78 0.0 1
9 {} {0.429950049454 0.79255843104 0.664835581197} F2 79 0.0 1
9 {} {0.558346684852 0.727416426695 0.511137263773} 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