iterations/neb0_image02_iter1.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848004983753 0.306834176109 0.0632891962469} Si1 1 0.0 1
14 {} {0.848361804858 0.385069230995 0.444591242431} Si2 2 0.0 1
14 {} {0.0978314781319 0.306817833631 0.193129913172} Si3 3 0.0 1
14 {} {0.0982494295496 0.382987471844 0.318047131554} Si4 4 0.0 1
14 {} {0.854495962979 0.541041728207 0.435493214076} Si5 5 0.0 1
14 {} {0.103304976038 0.53717592026 0.30800100703} Si6 6 0.0 1
14 {} {0.848859278576 0.458036461698 0.065400648665} Si7 7 0.0 1
14 {} {0.844330659529 0.228987121226 0.442019824396} Si8 8 0.0 1
14 {} {0.0990403129126 0.458181450325 0.192921662073} Si9 9 0.0 1
14 {} {0.0943403047307 0.228344351705 0.314198342542} Si10 10 0.0 1
8 {} {0.355156924375 0.592254077164 0.520270523123} O1 11 0.0 1
14 {} {0.350914900454 0.656776323755 0.518662592101} Si11 12 0.0 1
8 {} {0.111822481111 0.58951833345 0.212249140797} O2 13 0.0 1
1 {} {0.0119473955004 0.593265247497 0.15211103653} H1 14 0.0 1
8 {} {0.333433095876 0.177673165299 0.541451449087} O3 15 0.0 1
1 {} {0.932694996432 0.174625784822 0.601920450371} H2 16 0.0 1
8 {} {0.0833184755422 0.176690454613 0.216056201383} O4 17 0.0 1
1 {} {0.182287424576 0.173182388129 0.155872494477} H3 18 0.0 1
14 {} {0.847929239068 0.307441051198 0.564284098976} Si12 19 0.0 1
14 {} {0.849152969516 0.383235735566 0.938930696346} Si13 20 0.0 1
14 {} {0.0979297678494 0.307667631601 0.693339807979} Si14 21 0.0 1
14 {} {0.0991216739092 0.385689683971 0.812191189718} Si15 22 0.0 1
14 {} {0.850252939688 0.536716486109 0.949534508909} Si16 23 0.0 1
14 {} {0.098928710135 0.540853874397 0.821737452654} Si17 24 0.0 1
14 {} {0.849947609372 0.463954451067 0.562589821468} Si18 25 0.0 1
14 {} {0.844326987957 0.22824729597 0.942774446541} Si19 26 0.0 1
14 {} {0.0990918817303 0.464292929606 0.692593406883} Si20 27 0.0 1
14 {} {0.0943314780184 0.229064305099 0.815051235005} Si21 28 0.0 1
8 {} {0.360847704422 0.588716972343 0.0460324373108} O5 29 0.0 1
1 {} {0.26138691494 0.593292573757 0.106341828331} H4 30 0.0 1
8 {} {0.106660497419 0.597210693763 0.748172706969} O6 31 0.0 1
1 {} {0.0320730143972 0.622059687938 0.734500190774} H5 32 0.0 1
8 {} {0.333308243055 0.176615148658 0.0411041127742} O7 33 0.0 1
1 {} {0.932393407778 0.173272770018 0.101437260438} H6 34 0.0 1
8 {} {0.0835245424187 0.178141429459 0.714853729381} O8 35 0.0 1
1 {} {0.182871823741 0.174731095333 0.65478414656} H7 36 0.0 1
14 {} {0.347785775803 0.306795961265 0.0633227684894} Si22 37 0.0 1
14 {} {0.348683823267 0.384745453729 0.444213384539} Si23 38 0.0 1
14 {} {0.597945119867 0.306759334551 0.192907741128} Si24 39 0.0 1
14 {} {0.598761694636 0.382956344122 0.317741855574} Si25 40 0.0 1
14 {} {0.354603827848 0.539061607822 0.433728358471} Si26 41 0.0 1
14 {} {0.605374339752 0.537814622881 0.30812391478} Si27 42 0.0 1
14 {} {0.349355302724 0.457926161511 0.066038840701} Si28 43 0.0 1
14 {} {0.344456143479 0.228853116069 0.441983309066} Si29 44 0.0 1
14 {} {0.599813473745 0.458415544701 0.19349669764} Si30 45 0.0 1
14 {} {0.594418597557 0.228263379686 0.313956279985} Si31 46 0.0 1
8 {} {0.846660895472 0.595106207369 0.519551616299} O9 47 0.0 1
1 {} {0.94109226026 0.620892384941 0.521362965011} H8 48 0.0 1
8 {} {0.614544282974 0.588891199693 0.209526939524} O10 49 0.0 1
1 {} {0.512864274719 0.593180100788 0.151063480516} H9 50 0.0 1
8 {} {0.833429985418 0.177892227392 0.541719216025} O11 51 0.0 1
1 {} {0.432569737444 0.174397031624 0.601717842994} H10 52 0.0 1
8 {} {0.583552465386 0.176589543205 0.215869426828} O12 53 0.0 1
1 {} {0.682426055876 0.173149473286 0.155563201895} H11 54 0.0 1
14 {} {0.347935012967 0.307257030947 0.564312410829} Si32 55 0.0 1
14 {} {0.348802167813 0.383222281928 0.939139899013} Si33 56 0.0 1
14 {} {0.597932608324 0.307552145201 0.693299663069} Si34 57 0.0 1
14 {} {0.599005767032 0.385393674828 0.812523341015} Si35 58 0.0 1
14 {} {0.348383391726 0.536573584377 0.950645333097} Si36 59 0.0 1
14 {} {0.597598993172 0.539257597972 0.823462954527} Si37 60 0.0 1
14 {} {0.349453834172 0.463198956779 0.563241466677} Si38 61 0.0 1
14 {} {0.344232484453 0.22822603521 0.942844489317} Si39 62 0.0 1
14 {} {0.599841206521 0.46372971125 0.692295648269} Si40 63 0.0 1
14 {} {0.594250679728 0.229008354603 0.815108525851} Si41 64 0.0 1
8 {} {0.862010135236 0.589217862901 0.0442084434355} O13 65 0.0 1
1 {} {0.762178402337 0.593203629101 0.1049108233} H12 66 0.0 1
8 {} {0.592013946884 0.594410425158 0.742867618031} O14 67 0.0 1
14 {} {0.602466139302 0.658786266288 0.740747300977} Si42 68 0.0 1
8 {} {0.833548262697 0.176647138185 0.0410757637402} O15 69 0.0 1
1 {} {0.43234349922 0.173155148385 0.101263951088} H13 70 0.0 1
8 {} {0.583413338716 0.178081755064 0.714949088936} O16 71 0.0 1
1 {} {0.682727607789 0.174760448849 0.654808840929} H14 72 0.0 1
7 {} {0.468857620811 0.685014586419 0.633240418005} N 73 0.0 1
1 {} {0.456367868521 0.731011515484 0.641518990609} H16 74 0.0 1
9 {} {0.805448470215 0.673170255064 0.721227526821} F4 75 0.0 1
9 {} {0.375347681522 0.680561010438 0.388891838682} F5 76 0.0 1
9 {} {0.559248513892 0.680900071204 0.875163911151} F3 77 0.0 1
9 {} {0.145557082555 0.669484647568 0.543659740327} F1 78 0.0 1
9 {} {0.424751588348 0.792953236047 0.666377242406} F2 79 0.0 1
9 {} {0.571514029484 0.779301909533 0.554639113366} 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