iterations/neb0_image06_iter5.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848920595567 0.307562668793 0.0627190783373} Si1 1 0.0 1
14 {} {0.849491368213 0.385263390777 0.444369673637} Si2 2 0.0 1
14 {} {0.0988079229695 0.307361441785 0.192622530797} Si3 3 0.0 1
14 {} {0.0991348133737 0.383378503166 0.317780938552} Si4 4 0.0 1
14 {} {0.858076569114 0.54211010792 0.437658525628} Si5 5 0.0 1
14 {} {0.103071543737 0.537471877513 0.306031596424} Si6 6 0.0 1
14 {} {0.847602561341 0.458773488194 0.0662109733339} Si7 7 0.0 1
14 {} {0.845285084545 0.229667565072 0.442128346141} Si8 8 0.0 1
14 {} {0.0991840655105 0.45847343454 0.19227837877} Si9 9 0.0 1
14 {} {0.095131148188 0.228931137283 0.313884747872} Si10 10 0.0 1
8 {} {0.334661454522 0.591000100442 0.52687692442} O1 11 0.0 1
14 {} {0.344947109446 0.655625573619 0.521141362065} Si11 12 0.0 1
8 {} {0.112652790415 0.58965694648 0.209935195886} O2 13 0.0 1
1 {} {0.012622101384 0.593951139698 0.149997418077} H1 14 0.0 1
8 {} {0.33425861155 0.177934222432 0.540726201792} O3 15 0.0 1
1 {} {0.933290730011 0.175072767224 0.601330340572} H2 16 0.0 1
8 {} {0.0840449925656 0.177215987148 0.215991286545} O4 17 0.0 1
1 {} {0.183015712562 0.173682760795 0.155836618442} H3 18 0.0 1
14 {} {0.84933729024 0.307996638146 0.564809310565} Si12 19 0.0 1
14 {} {0.849329723052 0.384191089475 0.93891860907} Si13 20 0.0 1
14 {} {0.099073344781 0.308902218181 0.69423929772} Si14 21 0.0 1
14 {} {0.100113133559 0.387338079028 0.812799721669} Si15 22 0.0 1
14 {} {0.85185661098 0.537278604537 0.949954171673} Si16 23 0.0 1
14 {} {0.101906214266 0.541783640589 0.821673874883} Si17 24 0.0 1
14 {} {0.850937719808 0.464263557462 0.561129920383} Si18 25 0.0 1
14 {} {0.845272766532 0.22890900809 0.942576566086} Si19 26 0.0 1
14 {} {0.100468385124 0.465694222537 0.691207556331} Si20 27 0.0 1
14 {} {0.0953990356364 0.229980407416 0.814999048477} Si21 28 0.0 1
8 {} {0.362543655964 0.58933934746 0.0465765177158} O5 29 0.0 1
1 {} {0.262595809855 0.593829802836 0.106754842615} H4 30 0.0 1
8 {} {0.113278238118 0.598529834011 0.771262395205} O6 31 0.0 1
1 {} {0.0714444931478 0.627737943246 0.713781267831} H5 32 0.0 1
8 {} {0.334241841003 0.177387110928 0.0410670155623} O7 33 0.0 1
1 {} {0.933246150626 0.173845113454 0.101178633542} H6 34 0.0 1
8 {} {0.0844452475942 0.179299797322 0.714253887629} O8 35 0.0 1
1 {} {0.183869863578 0.175614231813 0.654350261944} H7 36 0.0 1
14 {} {0.348905755709 0.307572520075 0.0628382675568} Si22 37 0.0 1
14 {} {0.349695670543 0.384689598452 0.44371941495} Si23 38 0.0 1
14 {} {0.598990648417 0.30769837067 0.192559951231} Si24 39 0.0 1
14 {} {0.599941287683 0.383800754109 0.317785038681} Si25 40 0.0 1
14 {} {0.351402552454 0.539187017272 0.434346104705} Si26 41 0.0 1
14 {} {0.605923294497 0.541018402048 0.311834738815} Si27 42 0.0 1
14 {} {0.352445115994 0.458562751695 0.0678915355885} Si28 43 0.0 1
14 {} {0.345063912035 0.229367681028 0.44203161376} Si29 44 0.0 1
14 {} {0.601249879641 0.46054380687 0.197844866532} Si30 45 0.0 1
14 {} {0.595205795223 0.229232589971 0.313955511516} Si31 46 0.0 1
8 {} {0.862593760648 0.592907098278 0.532242270908} O9 47 0.0 1
1 {} {0.948997199265 0.62132996966 0.53034543174} H8 48 0.0 1
8 {} {0.616664505298 0.590362014229 0.208530873911} O10 49 0.0 1
1 {} {0.514335646501 0.594730963309 0.150538715531} H9 50 0.0 1
8 {} {0.834091974464 0.178349353691 0.541133072305} O11 51 0.0 1
1 {} {0.433277001455 0.174614352441 0.601018659646} H10 52 0.0 1
8 {} {0.584417090997 0.177569827949 0.215891440711} O12 53 0.0 1
1 {} {0.68336655563 0.17400327227 0.15571106118} H11 54 0.0 1
14 {} {0.348593174709 0.307624000254 0.564675191731} Si32 55 0.0 1
14 {} {0.350491285798 0.384276500462 0.939398881431} Si33 56 0.0 1
14 {} {0.598880242453 0.308302210018 0.693388704237} Si34 57 0.0 1
14 {} {0.599850523033 0.386326540515 0.812140001826} Si35 58 0.0 1
14 {} {0.351865075964 0.536924401429 0.952089833396} Si36 59 0.0 1
14 {} {0.599578362109 0.54052628733 0.821009065005} Si37 60 0.0 1
14 {} {0.350639010374 0.463121249097 0.561655180862} Si38 61 0.0 1
14 {} {0.345351908047 0.22892482994 0.942721439628} Si39 62 0.0 1
14 {} {0.600841193126 0.464555606121 0.69110150923} Si40 63 0.0 1
14 {} {0.595257660463 0.229665578788 0.814843660601} Si41 64 0.0 1
8 {} {0.861991954081 0.589918921014 0.0439897529593} O13 65 0.0 1
1 {} {0.762902169422 0.593864845326 0.10532263443} H12 66 0.0 1
8 {} {0.593751601257 0.596379812255 0.742425337976} O14 67 0.0 1
14 {} {0.598998373011 0.660737341539 0.742268921758} Si42 68 0.0 1
8 {} {0.834326068728 0.177380781459 0.0409509222537} O15 69 0.0 1
1 {} {0.43326460763 0.173888833314 0.101206200809} H13 70 0.0 1
8 {} {0.584202107494 0.178828078886 0.714553948662} O16 71 0.0 1
1 {} {0.683513562541 0.175379723142 0.654471278981} H14 72 0.0 1
7 {} {0.460516556368 0.686714047044 0.634368651914} N 73 0.0 1
1 {} {0.44660152612 0.744216350667 0.645277515493} H16 74 0.0 1
9 {} {0.796012667696 0.677674724783 0.7215068832} F4 75 0.0 1
9 {} {0.318118931045 0.681629279619 0.390436968327} F5 76 0.0 1
9 {} {0.547732008444 0.680516991031 0.876457798233} F3 77 0.0 1
9 {} {0.143268263402 0.665636658014 0.56882112491} F1 78 0.0 1
9 {} {0.432405040177 0.790355695814 0.663555195059} F2 79 0.0 1
9 {} {0.556962463522 0.710470919533 0.496343121425} 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