iterations/neb0_image04_iter3.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848464448404 0.30719968464 0.0629763041992} Si1 1 0.0 1
14 {} {0.848930359507 0.385165686539 0.444484920454} Si2 2 0.0 1
14 {} {0.0983230491071 0.307091184769 0.192894262267} Si3 3 0.0 1
14 {} {0.0986992243067 0.383182546559 0.317909298941} Si4 4 0.0 1
14 {} {0.856295620923 0.541630883725 0.436721560174} Si5 5 0.0 1
14 {} {0.103201834516 0.537337097152 0.306937785964} Si6 6 0.0 1
14 {} {0.848220055407 0.458401481913 0.0657955513616} Si7 7 0.0 1
14 {} {0.844813428468 0.229328437326 0.442098831504} Si8 8 0.0 1
14 {} {0.0991051414427 0.458328977096 0.192611724926} Si9 9 0.0 1
14 {} {0.0947404420435 0.228637924092 0.314015185092} Si10 10 0.0 1
8 {} {0.344385098125 0.591404982194 0.523574010746} O1 11 0.0 1
14 {} {0.348699807134 0.656202490733 0.520189468602} Si11 12 0.0 1
8 {} {0.11222944128 0.589570263336 0.211085949346} O2 13 0.0 1
1 {} {0.0122952953839 0.593617174866 0.151049387064} H1 14 0.0 1
8 {} {0.33385028261 0.17780804993 0.541079116125} O3 15 0.0 1
1 {} {0.932995065077 0.174849609596 0.601622137035} H2 16 0.0 1
8 {} {0.0836858104869 0.176959589029 0.21602959513} O4 17 0.0 1
1 {} {0.182654207654 0.173433441567 0.155854935808} H3 18 0.0 1
14 {} {0.848642620492 0.30772203558 0.564528051959} Si12 19 0.0 1
14 {} {0.849244757729 0.383718062315 0.938931332156} Si13 20 0.0 1
14 {} {0.0985071205818 0.308290350893 0.693817687831} Si14 21 0.0 1
14 {} {0.0996191347662 0.386522229172 0.812492907763} Si15 22 0.0 1
14 {} {0.851073226808 0.537016428021 0.949870349732} Si16 23 0.0 1
14 {} {0.100426786133 0.541543864783 0.821423663204} Si17 24 0.0 1
14 {} {0.850445280397 0.464114581951 0.561833991003} Si18 25 0.0 1
14 {} {0.844805807404 0.228579001429 0.942694710981} Si19 26 0.0 1
14 {} {0.0997906363085 0.464998075077 0.691912382807} Si20 27 0.0 1
14 {} {0.0948705404854 0.229523736589 0.815002212375} Si21 28 0.0 1
8 {} {0.361677210142 0.589005931556 0.0462661592998} O5 29 0.0 1
1 {} {0.261999283551 0.593569274231 0.106561148337} H4 30 0.0 1
8 {} {0.112232858088 0.59723221468 0.759273730579} O6 31 0.0 1
1 {} {0.0496446338878 0.62534952432 0.724786580111} H5 32 0.0 1
8 {} {0.333781352491 0.177009083724 0.0410792856189} O7 33 0.0 1
1 {} {0.932823237329 0.173560134811 0.101306315613} H6 34 0.0 1
8 {} {0.0839909864351 0.17872923183 0.714558349625} O8 35 0.0 1
1 {} {0.183375510989 0.175175244473 0.654565175617} H7 36 0.0 1
14 {} {0.348346187915 0.307185766521 0.0630542768092} Si22 37 0.0 1
14 {} {0.349195637901 0.384713941361 0.443979275088} Si23 38 0.0 1
14 {} {0.598468926106 0.307230142463 0.192758594824} Si24 39 0.0 1
14 {} {0.599352864072 0.383378546576 0.317752955378} Si25 40 0.0 1
14 {} {0.352954292795 0.539231197058 0.434296322356} Si26 41 0.0 1
14 {} {0.605615578965 0.539475773609 0.30995073056} Si27 42 0.0 1
14 {} {0.350910669043 0.458240952313 0.0669586594889} Si28 43 0.0 1
14 {} {0.344762255329 0.229110102662 0.442035372754} Si29 44 0.0 1
14 {} {0.600554006741 0.459495052107 0.195690374991} Si30 45 0.0 1
14 {} {0.59481621345 0.228750268186 0.313928863934} Si31 46 0.0 1
8 {} {0.854712140753 0.593942861974 0.525860897915} O9 47 0.0 1
1 {} {0.945105227193 0.621126518545 0.525934916891} H8 48 0.0 1
8 {} {0.61563780761 0.589598308977 0.20899460947} O10 49 0.0 1
1 {} {0.51363019491 0.593970597875 0.150817178321} H9 50 0.0 1
8 {} {0.83376482447 0.178126953654 0.541417556777} O11 51 0.0 1
1 {} {0.432925238601 0.174505198323 0.60136460119} H10 52 0.0 1
8 {} {0.583988613663 0.177087578241 0.215886919103} O12 53 0.0 1
1 {} {0.682900616797 0.173578752393 0.155638646227} H11 54 0.0 1
14 {} {0.348266443075 0.307440552132 0.564467312564} Si32 55 0.0 1
14 {} {0.349658172743 0.383753828619 0.939276092126} Si33 56 0.0 1
14 {} {0.598409065715 0.307931841248 0.693370109386} Si34 57 0.0 1
14 {} {0.599433861911 0.385862081736 0.812311138085} Si35 58 0.0 1
14 {} {0.350177748642 0.53677146832 0.951494884091} Si36 59 0.0 1
14 {} {0.598577112404 0.539979535494 0.822018986112} Si37 60 0.0 1
14 {} {0.350039243306 0.463161520577 0.562409888746} Si38 61 0.0 1
14 {} {0.344797505578 0.228576914536 0.942801685241} Si39 62 0.0 1
14 {} {0.600342681761 0.464140855334 0.691720932091} Si40 63 0.0 1
14 {} {0.594759849304 0.229338462476 0.814951913397} Si41 64 0.0 1
8 {} {0.862002801832 0.589548499875 0.0440539211549} O13 65 0.0 1
1 {} {0.762521882572 0.593542280874 0.105139398936} H12 66 0.0 1
8 {} {0.593024739923 0.595244540858 0.742805193008} O14 67 0.0 1
14 {} {0.599886944111 0.65998939499 0.74094138643} Si42 68 0.0 1
8 {} {0.83394233664 0.177021367617 0.041007260306} O15 69 0.0 1
1 {} {0.432808585183 0.17352361395 0.101234452071} H13 70 0.0 1
8 {} {0.583812227433 0.178461983682 0.714756287358} O16 71 0.0 1
1 {} {0.683123121108 0.175071704982 0.65463959305} H14 72 0.0 1
7 {} {0.464860794589 0.6857613537 0.633564138682} N 73 0.0 1
1 {} {0.451864864929 0.736886803026 0.642897530471} H16 74 0.0 1
9 {} {0.800783944758 0.675406136392 0.721453275815} F4 75 0.0 1
9 {} {0.347446308705 0.681229363755 0.390087373176} F5 76 0.0 1
9 {} {0.553550774399 0.680683421716 0.87590709938} F3 77 0.0 1
9 {} {0.144277496581 0.66752559421 0.556281664061} F1 78 0.0 1
9 {} {0.428205081228 0.792359700362 0.665405628379} F2 79 0.0 1
9 {} {0.56328820074 0.744664466329 0.525099373351} 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