iterations/neb0_image03_iter4.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848243500258 0.307020741037 0.0631150205337} Si1 1 0.0 1
14 {} {0.848654156157 0.385119426259 0.444548963164} Si2 2 0.0 1
14 {} {0.0980886006641 0.306957558103 0.193019263583} Si3 3 0.0 1
14 {} {0.0984834809194 0.383090021594 0.317967188605} Si4 4 0.0 1
14 {} {0.855454738882 0.541308562578 0.43606956365} Si5 5 0.0 1
14 {} {0.103255262076 0.537253527082 0.307442885413} Si6 6 0.0 1
14 {} {0.848536132901 0.458229131286 0.0655824922526} Si7 7 0.0 1
14 {} {0.844584213154 0.229160386049 0.442075623216} Si8 8 0.0 1
14 {} {0.0990711148384 0.45825798711 0.192780545777} Si9 9 0.0 1
14 {} {0.0945491473064 0.228493119086 0.314086003311} Si10 10 0.0 1
8 {} {0.349944378536 0.591838284348 0.521868122994} O1 11 0.0 1
14 {} {0.349072610464 0.656594463622 0.521317941699} Si11 12 0.0 1
8 {} {0.112036059943 0.589540070763 0.211659770978} O2 13 0.0 1
1 {} {0.012121536673 0.593449469391 0.151558046557} H1 14 0.0 1
8 {} {0.333651432803 0.177746431807 0.541254760757} O3 15 0.0 1
1 {} {0.932850636266 0.174739630942 0.601764939255} H2 16 0.0 1
8 {} {0.0835077393398 0.176832355821 0.216045553845} O4 17 0.0 1
1 {} {0.182478642349 0.173310766067 0.1558643298} H3 18 0.0 1
14 {} {0.84829996056 0.30758609939 0.564400512493} Si12 19 0.0 1
14 {} {0.849189726151 0.38348650902 0.938941078579} Si13 20 0.0 1
14 {} {0.0982338060688 0.307990000885 0.693597221961} Si14 21 0.0 1
14 {} {0.0993776775326 0.386116341351 0.812341075057} Si15 22 0.0 1
14 {} {0.850670046714 0.536863807 0.94972374563} Si16 23 0.0 1
14 {} {0.0995668758821 0.541151293465 0.82172904986} Si17 24 0.0 1
14 {} {0.850194262687 0.464035625217 0.56217249187} Si18 25 0.0 1
14 {} {0.844575201285 0.228416006381 0.942749775336} Si19 26 0.0 1
14 {} {0.0994498228883 0.46466126814 0.692258737985} Si20 27 0.0 1
14 {} {0.0946141769673 0.229299367187 0.815009490088} Si21 28 0.0 1
8 {} {0.361281823945 0.588857868868 0.0461615841536} O5 29 0.0 1
1 {} {0.26170566454 0.593436837761 0.106447771474} H4 30 0.0 1
8 {} {0.113638886968 0.595997329028 0.754518714142} O6 31 0.0 1
1 {} {0.0371814834609 0.625043094998 0.728772206352} H5 32 0.0 1
8 {} {0.333554576059 0.176822569383 0.0410870695305} O7 33 0.0 1
1 {} {0.932617318639 0.173419377587 0.101367693088} H6 34 0.0 1
8 {} {0.0837662482989 0.178447859025 0.714705233881} O8 35 0.0 1
1 {} {0.183132783175 0.174958560406 0.6546721631} H7 36 0.0 1
14 {} {0.34807524381 0.306996155128 0.0631741071627} Si22 37 0.0 1
14 {} {0.34894734931 0.384729170077 0.444101400262} Si23 38 0.0 1
14 {} {0.598216342862 0.307002087947 0.192843021447} Si24 39 0.0 1
14 {} {0.599060776773 0.383174141015 0.317738243895} Si25 40 0.0 1
14 {} {0.353729779603 0.53910424117 0.433937758023} Si26 41 0.0 1
14 {} {0.605518687248 0.538629581431 0.309050259152} Si27 42 0.0 1
14 {} {0.350146281608 0.458092459468 0.0664905011174} Si28 43 0.0 1
14 {} {0.344616156679 0.228983295011 0.442023712473} Si29 44 0.0 1
14 {} {0.600195911188 0.458971535704 0.194651772162} Si30 45 0.0 1
14 {} {0.594622466295 0.2285134317 0.313928440392} Si31 46 0.0 1
8 {} {0.850651278017 0.59450879741 0.522877473776} O9 47 0.0 1
1 {} {0.943347053536 0.621071961432 0.523697141809} H8 48 0.0 1
8 {} {0.615090439429 0.58927641051 0.209291607017} O10 49 0.0 1
1 {} {0.513241190853 0.593591400875 0.150918608557} H9 50 0.0 1
8 {} {0.833604913294 0.178017463837 0.541558462144} O11 51 0.0 1
1 {} {0.432756661523 0.174451265784 0.601534600189} H10 52 0.0 1
8 {} {0.58377727278 0.176850688525 0.215883537587} O12 53 0.0 1
1 {} {0.682672989232 0.17336976793 0.155604128108} H11 54 0.0 1
14 {} {0.348109173119 0.307351576053 0.564382148225} Si32 55 0.0 1
14 {} {0.349247964882 0.383498614567 0.93922036583} Si33 56 0.0 1
14 {} {0.598185315554 0.307748078497 0.693351495383} Si34 57 0.0 1
14 {} {0.599224441414 0.38563556998 0.812400617506} Si35 58 0.0 1
14 {} {0.349288647787 0.536683343835 0.95107958808} Si36 59 0.0 1
14 {} {0.59811285086 0.539681616511 0.822649598139} Si37 60 0.0 1
14 {} {0.34975806726 0.463176524926 0.562791892066} Si38 61 0.0 1
14 {} {0.344526322836 0.228404316741 0.942836920433} Si39 62 0.0 1
14 {} {0.60009767903 0.463943510448 0.692029908737} Si40 63 0.0 1
14 {} {0.594518589279 0.229176192733 0.81500785565} Si41 64 0.0 1
8 {} {0.861998050836 0.589382322642 0.0441391082821} O13 65 0.0 1
1 {} {0.762379123526 0.59338300357 0.105005750487} H12 66 0.0 1
8 {} {0.592598747797 0.594721063663 0.742915589399} O14 67 0.0 1
14 {} {0.600711153504 0.659554573472 0.740487215592} Si42 68 0.0 1
8 {} {0.833752696676 0.176844606824 0.0410364935554} O15 69 0.0 1
1 {} {0.43258412516 0.173343884517 0.101248192893} H13 70 0.0 1
8 {} {0.583620617818 0.178280395671 0.714853805747} O16 71 0.0 1
1 {} {0.68293304916 0.174919211905 0.654723439084} H14 72 0.0 1
7 {} {0.466499097639 0.685582013318 0.633752752802} N 73 0.0 1
1 {} {0.454278554003 0.733237922352 0.641956788723} H16 74 0.0 1
9 {} {0.803164633172 0.674301361679 0.721385941857} F4 75 0.0 1
9 {} {0.361510586057 0.681021374995 0.388330050832} F5 76 0.0 1
9 {} {0.556332861393 0.680781144014 0.87566659423} F3 77 0.0 1
9 {} {0.144568432918 0.668437745232 0.55011612813} F1 78 0.0 1
9 {} {0.426796154344 0.79263110523 0.665630437303} F2 79 0.0 1
9 {} {0.567341225931 0.761847633533 0.539271247643} 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