iterations/neb0_image06_iter18.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 {} {0.848939199064 0.307550193489 0.062919752777} Si1 1 0.0 1
14 {} {0.849497079096 0.385240697427 0.444457471708} Si2 2 0.0 1
14 {} {0.0988242933177 0.307328261828 0.192489251686} Si3 3 0.0 1
14 {} {0.0989716208403 0.383404408059 0.317676295533} Si4 4 0.0 1
14 {} {0.858274874014 0.541888382693 0.437028627532} Si5 5 0.0 1
14 {} {0.10278870273 0.5374676473 0.306277032581} Si6 6 0.0 1
14 {} {0.847415793223 0.458883117835 0.0663949138191} Si7 7 0.0 1
14 {} {0.845280102969 0.229660486729 0.442007962462} Si8 8 0.0 1
14 {} {0.0992946244606 0.45846832926 0.192016853576} Si9 9 0.0 1
14 {} {0.0951190953443 0.228907626274 0.314011903033} Si10 10 0.0 1
8 {} {0.347994192046 0.592980795733 0.522035400053} O1 11 0.0 1
14 {} {0.330584107412 0.657796529461 0.522185228685} Si11 12 0.0 1
8 {} {0.112382107749 0.589707031805 0.210484171056} O2 13 0.0 1
1 {} {0.0126476449496 0.593788880133 0.150074138407} H1 14 0.0 1
8 {} {0.334270437742 0.177948712923 0.540741998079} O3 15 0.0 1
1 {} {0.933311786067 0.175081275257 0.6013324853} H2 16 0.0 1
8 {} {0.0840023768092 0.177183674757 0.215972299962} O4 17 0.0 1
1 {} {0.183036330693 0.173685880347 0.155837136071} H3 18 0.0 1
14 {} {0.849335179896 0.307967915445 0.564945685668} Si12 19 0.0 1
14 {} {0.84928391342 0.384232073221 0.939075670017} Si13 20 0.0 1
14 {} {0.0990768972537 0.308850362171 0.694077666934} Si14 21 0.0 1
14 {} {0.100067117733 0.387203950891 0.812707481859} Si15 22 0.0 1
14 {} {0.850282525611 0.537164198797 0.949045536624} Si16 23 0.0 1
14 {} {0.100313034804 0.540942409469 0.824983451039} Si17 24 0.0 1
14 {} {0.850883391303 0.464129327269 0.561443486814} Si18 25 0.0 1
14 {} {0.845320921523 0.22888874804 0.942474042619} Si19 26 0.0 1
14 {} {0.100083957193 0.465180850222 0.690621981494} Si20 27 0.0 1
14 {} {0.0954284098582 0.22996424137 0.815047258437} Si21 28 0.0 1
8 {} {0.363077813833 0.589217549326 0.0464447310713} O5 29 0.0 1
1 {} {0.262704438882 0.593716132796 0.106251723166} H4 30 0.0 1
8 {} {0.121897034735 0.60094610133 0.771296670913} O6 31 0.0 1
1 {} {0.0661761045995 0.62678830207 0.713008310673} H5 32 0.0 1
8 {} {0.33417854234 0.177332525493 0.0410796322658} O7 33 0.0 1
1 {} {0.933258824749 0.173837361119 0.101157892287} H6 34 0.0 1
8 {} {0.0843783041223 0.17924729926 0.714232202723} O8 35 0.0 1
1 {} {0.183870032206 0.175599540112 0.654367667416} H7 36 0.0 1
14 {} {0.348946950814 0.307553007461 0.0630350277037} Si22 37 0.0 1
14 {} {0.349603834104 0.384741423396 0.443636092317} Si23 38 0.0 1
14 {} {0.5989939378 0.307708767051 0.19243740976} Si24 39 0.0 1
14 {} {0.599969253084 0.383809227751 0.317897225857} Si25 40 0.0 1
14 {} {0.351965206534 0.539217402368 0.432889671541} Si26 41 0.0 1
14 {} {0.606763272284 0.540101680086 0.310865020539} Si27 42 0.0 1
14 {} {0.352542941889 0.458719906411 0.0680156584031} Si28 43 0.0 1
14 {} {0.345114108749 0.229363816999 0.441838195533} Si29 44 0.0 1
14 {} {0.601113552673 0.460187947077 0.197339357794} Si30 45 0.0 1
14 {} {0.595241350519 0.229213920163 0.314100763817} Si31 46 0.0 1
8 {} {0.86029712467 0.593182098984 0.53248404966} O9 47 0.0 1
1 {} {0.948277760507 0.621161723321 0.527864944405} H8 48 0.0 1
8 {} {0.615082238141 0.590772273492 0.210538769158} O10 49 0.0 1
1 {} {0.514165938438 0.594466189215 0.15054831482} H9 50 0.0 1
8 {} {0.834080351198 0.178329576855 0.541130285949} O11 51 0.0 1
1 {} {0.433338527366 0.174627810537 0.601015817927} H10 52 0.0 1
8 {} {0.584385950589 0.177546476947 0.215889204749} O12 53 0.0 1
1 {} {0.683369125103 0.173999584803 0.155715877082} H11 54 0.0 1
14 {} {0.348619984562 0.307651812686 0.564869961564} Si32 55 0.0 1
14 {} {0.350397609613 0.384306827498 0.939588411548} Si33 56 0.0 1
14 {} {0.598929585016 0.308274831365 0.693250894031} Si34 57 0.0 1
14 {} {0.599747770875 0.386328558265 0.812181147842} Si35 58 0.0 1
14 {} {0.351364559142 0.536913672243 0.950909178509} Si36 59 0.0 1
14 {} {0.599285127312 0.540150807421 0.823576553613} Si37 60 0.0 1
14 {} {0.350752062001 0.46314246138 0.562458376697} Si38 61 0.0 1
14 {} {0.345367876333 0.228896354837 0.942628005153} Si39 62 0.0 1
14 {} {0.60093706912 0.464663584957 0.691015128199} Si40 63 0.0 1
14 {} {0.595280439287 0.229633672124 0.814942578713} Si41 64 0.0 1
8 {} {0.862487324728 0.589831711964 0.0437862851822} O13 65 0.0 1
1 {} {0.76312753441 0.593792201885 0.104800170242} H12 66 0.0 1
8 {} {0.592490485048 0.59566000872 0.742421380617} O14 67 0.0 1
14 {} {0.604039658259 0.659742299166 0.743906968793} Si42 68 0.0 1
8 {} {0.834273869723 0.177341162765 0.0409644925464} O15 69 0.0 1
1 {} {0.433247554869 0.173887373665 0.101205996997} H13 70 0.0 1
8 {} {0.584172311184 0.17877355899 0.714531978952} O16 71 0.0 1
1 {} {0.683543460886 0.175363298754 0.654477020757} H14 72 0.0 1
7 {} {0.462074968875 0.685974665298 0.633508985195} N 73 0.0 1
1 {} {0.44038452641 0.749160458043 0.649691506861} H16 74 0.0 1
9 {} {0.799995285854 0.678520820647 0.720027164785} F4 75 0.0 1
9 {} {0.316540092929 0.678614424708 0.383686037497} F5 76 0.0 1
9 {} {0.545960601942 0.680991394701 0.876680046475} F3 77 0.0 1
9 {} {0.130805759581 0.666896808028 0.572205941533} F1 78 0.0 1
9 {} {0.433918070871 0.786755169582 0.66269389073} F2 79 0.0 1
9 {} {0.572796850866 0.710282721316 0.50079753247} 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
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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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