iterations/neb0_image07_iter11.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.84912959619 0.307721404807 0.0626976363345} Si1 1 0.0 1
14 {} {0.849726428743 0.385305654716 0.444368940742} Si2 2 0.0 1
14 {} {0.0990423052113 0.307478155843 0.192442244665} Si3 3 0.0 1
14 {} {0.0992835376859 0.383475021999 0.317679269807} Si4 4 0.0 1
14 {} {0.859075728978 0.542141558056 0.437348787917} Si5 5 0.0 1
14 {} {0.10290286813 0.537527785574 0.305956233095} Si6 6 0.0 1
14 {} {0.847328548249 0.458993225811 0.0664103249105} Si7 7 0.0 1
14 {} {0.845489525138 0.229810439347 0.442085900122} Si8 8 0.0 1
14 {} {0.099260144172 0.458545607303 0.192101909904} Si9 9 0.0 1
14 {} {0.0952921751953 0.229056689888 0.313879470992} Si10 10 0.0 1
8 {} {0.336072638602 0.59179768523 0.52661304479} O1 11 0.0 1
14 {} {0.339465307168 0.657490667728 0.522170432703} Si11 12 0.0 1
8 {} {0.112914785623 0.589680195552 0.209558242074} O2 13 0.0 1
1 {} {0.0127405067388 0.594065620117 0.149571537149} H1 14 0.0 1
8 {} {0.334443538825 0.177992219966 0.540576549547} O3 15 0.0 1
1 {} {0.933433297361 0.175174528051 0.601202280348} H2 16 0.0 1
8 {} {0.0841936451255 0.177321767277 0.215964728839} O4 17 0.0 1
1 {} {0.183191196891 0.173793942665 0.155826778414} H3 18 0.0 1
14 {} {0.849674186216 0.308101437128 0.56499242531} Si12 19 0.0 1
14 {} {0.849329689215 0.384412210903 0.938956977396} Si13 20 0.0 1
14 {} {0.0993410865818 0.309176221001 0.694350266089} Si14 21 0.0 1
14 {} {0.100321273587 0.387675969893 0.812904058411} Si15 22 0.0 1
14 {} {0.851921177407 0.537302122302 0.94970929932} Si16 23 0.0 1
14 {} {0.102066108816 0.539839495812 0.824137709393} Si17 24 0.0 1
14 {} {0.85110851483 0.464299552025 0.560828960606} Si18 25 0.0 1
14 {} {0.845503890311 0.229046364845 0.942491796965} Si19 26 0.0 1
14 {} {0.100656727564 0.465947270224 0.690801884125} Si20 27 0.0 1
14 {} {0.095633427688 0.230171100564 0.815029337561} Si21 28 0.0 1
8 {} {0.363151913453 0.589484954905 0.0466570123217} O5 29 0.0 1
1 {} {0.262771491791 0.593920350845 0.106800406983} H4 30 0.0 1
8 {} {0.11317743893 0.602485813016 0.773753127128} O6 31 0.0 1
1 {} {0.0828097164546 0.627680092243 0.709741444145} H5 32 0.0 1
8 {} {0.334432038309 0.177542661299 0.0410706809655} O7 33 0.0 1
1 {} {0.933446655429 0.173969163766 0.1011178446} H6 34 0.0 1
8 {} {0.0846278843892 0.179543784721 0.714100117049} O8 35 0.0 1
1 {} {0.18409727277 0.175805978158 0.654259382639} H7 36 0.0 1
14 {} {0.349161178095 0.307742429255 0.0628387749136} Si22 37 0.0 1
14 {} {0.349900632605 0.384697365332 0.443544611783} Si23 38 0.0 1
14 {} {0.599218200244 0.307915988174 0.192390263481} Si24 39 0.0 1
14 {} {0.600246409589 0.384005217252 0.317809752008} Si25 40 0.0 1
14 {} {0.350767306843 0.538968596388 0.433250895553} Si26 41 0.0 1
14 {} {0.606483334531 0.541279125655 0.312572456618} Si27 42 0.0 1
14 {} {0.353153533414 0.458765554141 0.0683362378684} Si28 43 0.0 1
14 {} {0.345211707536 0.22947793497 0.441947829849} Si29 44 0.0 1
14 {} {0.601485344488 0.460933571419 0.198748516417} Si30 45 0.0 1
14 {} {0.595407186714 0.229433269229 0.314040945124} Si31 46 0.0 1
8 {} {0.865385216575 0.592573751054 0.535519561478} O9 47 0.0 1
1 {} {0.950827331294 0.621469303472 0.531597141929} H8 48 0.0 1
8 {} {0.616699435796 0.590899414772 0.209050478508} O10 49 0.0 1
1 {} {0.514472608243 0.595013168634 0.150336190421} H9 50 0.0 1
8 {} {0.83423555121 0.178441453612 0.541007635676} O11 51 0.0 1
1 {} {0.433461490758 0.174665326984 0.600865111918} H10 52 0.0 1
8 {} {0.584601179999 0.177777641094 0.215887241166} O12 53 0.0 1
1 {} {0.683581159315 0.174191144746 0.155740517162} H11 54 0.0 1
14 {} {0.348741086102 0.307719425906 0.56486619486} Si32 55 0.0 1
14 {} {0.350860042672 0.38451098002 0.939491236768} Si33 56 0.0 1
14 {} {0.599122628979 0.308466569164 0.693320905183} Si34 57 0.0 1
14 {} {0.600005667793 0.386545349659 0.812120561069} Si35 58 0.0 1
14 {} {0.35242953855 0.536935290534 0.952011085356} Si36 59 0.0 1
14 {} {0.600184663753 0.540691159468 0.821198824866} Si37 60 0.0 1
14 {} {0.351023679809 0.463098425544 0.561506321853} Si38 61 0.0 1
14 {} {0.345610962782 0.229065711261 0.942640524123} Si39 62 0.0 1
14 {} {0.601060245803 0.464754284511 0.690832441889} Si40 63 0.0 1
14 {} {0.595481865882 0.229805187052 0.814839690137} Si41 64 0.0 1
8 {} {0.862143514941 0.59007512819 0.0438514918075} O13 65 0.0 1
1 {} {0.763103648043 0.593999735984 0.105304181466} H12 66 0.0 1
8 {} {0.593769917066 0.596607594817 0.742183412573} O14 67 0.0 1
14 {} {0.600690425276 0.660536142173 0.74434707625} Si42 68 0.0 1
8 {} {0.834486290019 0.17753192927 0.0409350889425} O15 69 0.0 1
1 {} {0.4334672306 0.174052478134 0.101194832238} H13 70 0.0 1
8 {} {0.584366079662 0.178979398653 0.714451112913} O16 71 0.0 1
1 {} {0.683702401944 0.1755115249 0.654395838574} H14 72 0.0 1
7 {} {0.455077962975 0.687391978186 0.641024589742} N 73 0.0 1
1 {} {0.443032345434 0.750691550156 0.647825625329} H16 74 0.0 1
9 {} {0.795028392767 0.678929828929 0.720988373338} F4 75 0.0 1
9 {} {0.297591505224 0.68097988765 0.385782846648} F5 76 0.0 1
9 {} {0.544436866822 0.68062213632 0.877183955131} F3 77 0.0 1
9 {} {0.140456398127 0.664904145469 0.575601594321} F1 78 0.0 1
9 {} {0.435146115994 0.786103055111 0.661280570587} F2 79 0.0 1
9 {} {0.563668135371 0.693898444557 0.481431748311} 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