iterations/neb0_image02_iter51.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 {} {0.848223572115 0.306926962169 0.0632157505367} Si1 1 0.0 1
14 {} {0.848518957842 0.385155370228 0.444827014515} Si2 2 0.0 1
14 {} {0.0980867022453 0.306876487728 0.193056404368} Si3 3 0.0 1
14 {} {0.0983104519518 0.383143450438 0.317896300779} Si4 4 0.0 1
14 {} {0.854684069552 0.540924787851 0.435597134647} Si5 5 0.0 1
14 {} {0.103114359629 0.537329122726 0.308156439695} Si6 6 0.0 1
14 {} {0.849994960695 0.458510994907 0.0647656687058} Si7 7 0.0 1
14 {} {0.844678163013 0.229111271973 0.442048732182} Si8 8 0.0 1
14 {} {0.0994402107716 0.458407034318 0.193065627883} Si9 9 0.0 1
14 {} {0.0946195297737 0.228395977291 0.314154990119} Si10 10 0.0 1
8 {} {0.35805353811 0.592439796847 0.51957673925} O1 11 0.0 1
14 {} {0.33762467908 0.656372532335 0.525087558468} Si11 12 0.0 1
8 {} {0.111528466877 0.589696428856 0.212400279087} O2 13 0.0 1
1 {} {0.0117776868381 0.593162624162 0.15198794316} H1 14 0.0 1
8 {} {0.333834772142 0.177745351261 0.541319170628} O3 15 0.0 1
1 {} {0.932971965911 0.174687164701 0.601763652441} H2 16 0.0 1
8 {} {0.0835872270362 0.176714850593 0.216014717325} O4 17 0.0 1
1 {} {0.182578564137 0.173276287095 0.155826674747} H3 18 0.0 1
14 {} {0.848462501775 0.307533453366 0.564466143473} Si12 19 0.0 1
14 {} {0.849159530062 0.383463427546 0.939063666772} Si13 20 0.0 1
14 {} {0.0985443128318 0.307871283898 0.693510751137} Si14 21 0.0 1
14 {} {0.0992957254854 0.385986306169 0.81216807545} Si15 22 0.0 1
14 {} {0.850255484256 0.537249732913 0.948660887189} Si16 23 0.0 1
14 {} {0.100103690646 0.541170349683 0.823240496877} Si17 24 0.0 1
14 {} {0.850078621422 0.464031238524 0.562842527375} Si18 25 0.0 1
14 {} {0.844726022619 0.22833875158 0.94263845586} Si19 26 0.0 1
14 {} {0.0988666247906 0.46483883438 0.693227901257} Si20 27 0.0 1
14 {} {0.0947954557306 0.229159891201 0.814987733704} Si21 28 0.0 1
8 {} {0.3619117279 0.588726915067 0.0463837071079} O5 29 0.0 1
1 {} {0.261991537534 0.593380704569 0.106083732084} H4 30 0.0 1
8 {} {0.12106669765 0.597778233112 0.747714002855} O6 31 0.0 1
1 {} {0.0229547728298 0.622071707001 0.737728253164} H5 32 0.0 1
8 {} {0.333677004235 0.176708208564 0.0410535551723} O7 33 0.0 1
1 {} {0.932733006145 0.173362131335 0.101294270812} H6 34 0.0 1
8 {} {0.0838627459058 0.178226959762 0.714760487637} O8 35 0.0 1
1 {} {0.183212671103 0.174829052746 0.654690247961} H7 36 0.0 1
14 {} {0.348042106366 0.306891714622 0.0632497978685} Si22 37 0.0 1
14 {} {0.348498231728 0.385117773174 0.444630535198} Si23 38 0.0 1
14 {} {0.598119920444 0.306853398206 0.192892507268} Si24 39 0.0 1
14 {} {0.598723678978 0.383097978746 0.317773199724} Si25 40 0.0 1
14 {} {0.354897842758 0.538831820342 0.432454903653} Si26 41 0.0 1
14 {} {0.606171830121 0.537636186091 0.307961640987} Si27 42 0.0 1
14 {} {0.349638525869 0.458149385477 0.0661634000823} Si28 43 0.0 1
14 {} {0.344721379439 0.228993879015 0.44197258537} Si29 44 0.0 1
14 {} {0.600627491396 0.458552535577 0.193143520644} Si30 45 0.0 1
14 {} {0.59468670132 0.228431489812 0.314082087498} Si31 46 0.0 1
8 {} {0.848106196463 0.594873732125 0.522118286689} O9 47 0.0 1
1 {} {0.941731514332 0.621178412477 0.519440243473} H8 48 0.0 1
8 {} {0.613896713594 0.589536045821 0.211226637244} O10 49 0.0 1
1 {} {0.512830712804 0.593316717751 0.151888002067} H9 50 0.0 1
8 {} {0.833703347778 0.177937791984 0.541579983099} O11 51 0.0 1
1 {} {0.433008530232 0.174461827801 0.601548270879} H10 52 0.0 1
8 {} {0.583787217698 0.176745555294 0.215962206217} O12 53 0.0 1
1 {} {0.682725288772 0.173333702128 0.155722270381} H11 54 0.0 1
14 {} {0.348375043803 0.307471824797 0.5642708115} Si32 55 0.0 1
14 {} {0.349023676251 0.383444155534 0.939406055529} Si33 56 0.0 1
14 {} {0.598359939866 0.30771706752 0.693411223008} Si34 57 0.0 1
14 {} {0.598996583798 0.385609403011 0.81229296734} Si35 58 0.0 1
14 {} {0.347929237996 0.536549658318 0.950790676887} Si36 59 0.0 1
14 {} {0.597109720048 0.538664356011 0.82515377333} Si37 60 0.0 1
14 {} {0.348972698448 0.463562149529 0.563570889761} Si38 61 0.0 1
14 {} {0.344703618004 0.228313174469 0.94272909448} Si39 62 0.0 1
14 {} {0.59963370408 0.463851578095 0.692181887919} Si40 63 0.0 1
14 {} {0.594693365034 0.229112077433 0.814964997959} Si41 64 0.0 1
8 {} {0.86167321831 0.589542286532 0.0444069954184} O13 65 0.0 1
1 {} {0.761902231548 0.593651033879 0.104884869951} H12 66 0.0 1
8 {} {0.593717448191 0.593693781369 0.743523204585} O14 67 0.0 1
14 {} {0.600549169716 0.657866641827 0.742843033231} Si42 68 0.0 1
8 {} {0.833810059222 0.176754660689 0.0410142093846} O15 69 0.0 1
1 {} {0.432646885051 0.17330044343 0.101275317088} H13 70 0.0 1
8 {} {0.583748969134 0.178133745373 0.71489401245} O16 71 0.0 1
1 {} {0.683076347182 0.174813636192 0.654777156783} H14 72 0.0 1
7 {} {0.460146786525 0.682928230025 0.638132210899} N 73 0.0 1
1 {} {0.454494176674 0.724056817738 0.640703095912} H16 74 0.0 1
9 {} {0.801822962102 0.673803777546 0.721206268078} F4 75 0.0 1
9 {} {0.375635808905 0.680358559204 0.391861679627} F5 76 0.0 1
9 {} {0.560664924378 0.680686315814 0.877177856526} F3 77 0.0 1
9 {} {0.131964687929 0.669076363305 0.543035599219} F1 78 0.0 1
9 {} {0.438188907754 0.792245030645 0.65604687229} F2 79 0.0 1
9 {} {0.572959213383 0.781683908913 0.540610839894} 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
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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