./iterations/neb0_image04_iter14.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 {} {0.84844228767 0.30717281849 0.0629063222519} Si1 1 0.0 1
14 {} {0.848900162891 0.385155126235 0.444646774452} Si2 2 0.0 1
14 {} {0.0983317712988 0.3070547448 0.192975310252} Si3 3 0.0 1
14 {} {0.0985877591703 0.38318871941 0.317774995924} Si4 4 0.0 1
14 {} {0.856596164874 0.54149236619 0.436269991928} Si5 5 0.0 1
14 {} {0.103127868607 0.537346814348 0.306916448814} Si6 6 0.0 1
14 {} {0.848068292692 0.458439418425 0.0657653197665} Si7 7 0.0 1
14 {} {0.844846180521 0.22933022671 0.442127279552} Si8 8 0.0 1
14 {} {0.0991561172353 0.458325818198 0.192652388381} Si9 9 0.0 1
14 {} {0.0947720795498 0.228611223902 0.31397272718} Si10 10 0.0 1
8 {} {0.352679723071 0.592586311392 0.521276765888} O1 11 0.0 1
14 {} {0.33769727572 0.658428427819 0.523397063103} Si11 12 0.0 1
8 {} {0.112161321379 0.58948448818 0.211334714349} O2 13 0.0 1
1 {} {0.0122958035813 0.593613058043 0.151112853103} H1 14 0.0 1
8 {} {0.333897497106 0.177855179446 0.541118133935} O3 15 0.0 1
1 {} {0.932994283666 0.174811737571 0.601591005106} H2 16 0.0 1
8 {} {0.08367819132 0.176980893158 0.215969617412} O4 17 0.0 1
1 {} {0.182657322096 0.173398002489 0.155877406552} H3 18 0.0 1
14 {} {0.848697969316 0.307719141519 0.564478819143} Si12 19 0.0 1
14 {} {0.849168078441 0.383757202222 0.93908377919} Si13 20 0.0 1
14 {} {0.0985614742403 0.30826322399 0.693954730783} Si14 21 0.0 1
14 {} {0.099589907982 0.386451636457 0.812336335732} Si15 22 0.0 1
14 {} {0.84955909621 0.536902955677 0.950024734454} Si16 23 0.0 1
14 {} {0.098421278942 0.539709280924 0.82519198737} Si17 24 0.0 1
14 {} {0.850336333241 0.46402640439 0.561790856078} Si18 25 0.0 1
14 {} {0.844906154515 0.228551418464 0.942696080966} Si19 26 0.0 1
14 {} {0.0994393528069 0.464570838448 0.691776556279} Si20 27 0.0 1
14 {} {0.0949418375205 0.229500365499 0.814897524626} Si21 28 0.0 1
8 {} {0.361856720579 0.588869850235 0.0462080415526} O5 29 0.0 1
1 {} {0.26204869761 0.593582593132 0.106364046122} H4 30 0.0 1
8 {} {0.121793425618 0.599672834607 0.755996072815} O6 31 0.0 1
1 {} {0.0430719827659 0.625574599032 0.725275381046} H5 32 0.0 1
8 {} {0.333778736754 0.177031478288 0.0411182444419} O7 33 0.0 1
1 {} {0.932828078723 0.173515985877 0.101258127571} H6 34 0.0 1
8 {} {0.0839839861929 0.178733897994 0.714506250817} O8 35 0.0 1
1 {} {0.183367381391 0.175126079423 0.654595705792} H7 36 0.0 1
14 {} {0.348350058644 0.307160845568 0.0629996859653} Si22 37 0.0 1
14 {} {0.349168260184 0.384726820981 0.444048366492} Si23 38 0.0 1
14 {} {0.598422643747 0.307218270905 0.192874146253} Si24 39 0.0 1
14 {} {0.599325240854 0.383392373533 0.317694213393} Si25 40 0.0 1
14 {} {0.353109779005 0.539247521109 0.433437259247} Si26 41 0.0 1
14 {} {0.606111640575 0.538891895358 0.309273529888} Si27 42 0.0 1
14 {} {0.351033662252 0.458317475955 0.0669215001322} Si28 43 0.0 1
14 {} {0.344837542692 0.229091372108 0.442017277648} Si29 44 0.0 1
14 {} {0.600513767831 0.459316721708 0.195586145952} Si30 45 0.0 1
14 {} {0.594878007384 0.228728051912 0.313918924162} Si31 46 0.0 1
8 {} {0.853361974424 0.594190030111 0.526496492563} O9 47 0.0 1
1 {} {0.945352337667 0.621273465486 0.524388842362} H8 48 0.0 1
8 {} {0.614848621765 0.589784792488 0.210184273131} O10 49 0.0 1
1 {} {0.51352775088 0.593946805613 0.150813480459} H9 50 0.0 1
8 {} {0.833789796856 0.178167037381 0.541442350544} O11 51 0.0 1
1 {} {0.432959702773 0.174468527846 0.601334775518} H10 52 0.0 1
8 {} {0.583987158115 0.177119668437 0.215849864921} O12 53 0.0 1
1 {} {0.68289221888 0.173540427941 0.155677852699} H11 54 0.0 1
14 {} {0.348293117613 0.307454107248 0.564421481543} Si32 55 0.0 1
14 {} {0.34967252793 0.383785182121 0.939458426012} Si33 56 0.0 1
14 {} {0.598474895078 0.307921802642 0.693466177388} Si34 57 0.0 1
14 {} {0.599351025565 0.385845023814 0.812184542395} Si35 58 0.0 1
14 {} {0.350158259726 0.536698126674 0.951332329147} Si36 59 0.0 1
14 {} {0.598206408591 0.540071272244 0.822754683089} Si37 60 0.0 1
14 {} {0.350103268264 0.46314525948 0.562666889285} Si38 61 0.0 1
14 {} {0.344864634628 0.228543512135 0.942799047217} Si39 62 0.0 1
14 {} {0.600313493268 0.464192602335 0.69191111221} Si40 63 0.0 1
14 {} {0.594831417712 0.229313807982 0.814887297364} Si41 64 0.0 1
8 {} {0.862324098604 0.589437556128 0.0439300793259} O13 65 0.0 1
1 {} {0.76261104884 0.593598140891 0.104877812254} H12 66 0.0 1
8 {} {0.59270600962 0.595183961276 0.742624900885} O14 67 0.0 1
14 {} {0.602709923439 0.660028617321 0.741998474565} Si42 68 0.0 1
8 {} {0.833931593675 0.177054308715 0.0410545636371} O15 69 0.0 1
1 {} {0.432788285646 0.173484830056 0.101207807364} H13 70 0.0 1
8 {} {0.583814700343 0.178471716996 0.714703017915} O16 71 0.0 1
1 {} {0.683131660987 0.175020514135 0.654672609744} H14 72 0.0 1
7 {} {0.463299833443 0.687129067521 0.636555913481} N 73 0.0 1
1 {} {0.446250628926 0.740098920773 0.646118408094} H16 74 0.0 1
9 {} {0.803368591265 0.675401491938 0.72095553656} F4 75 0.0 1
9 {} {0.354912943517 0.679588635712 0.387355573198} F5 76 0.0 1
9 {} {0.552971947861 0.680688652645 0.876562831927} F3 77 0.0 1
9 {} {0.132901446978 0.667909665849 0.558123036356} F1 78 0.0 1
9 {} {0.427574897805 0.785210301728 0.666447644888} F2 79 0.0 1
9 {} {0.574765258795 0.745739966238 0.516983753191} 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