iterations/neb0_image09_iter43.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849626621441 0.307904231434 0.0626609337634} Si1 1 0.0 1
14 {} {0.850248711681 0.385219954375 0.444367366557} Si2 2 0.0 1
14 {} {0.0995405296742 0.307618595147 0.192605281117} Si3 3 0.0 1
14 {} {0.0997462265881 0.383558328535 0.317912093192} Si4 4 0.0 1
14 {} {0.860110198681 0.542747674432 0.439708881517} Si5 5 0.0 1
14 {} {0.104926474806 0.53802233919 0.305519494006} Si6 6 0.0 1
14 {} {0.848929541367 0.458840709024 0.0661633407467} Si7 7 0.0 1
14 {} {0.845880933862 0.229934210209 0.442237172103} Si8 8 0.0 1
14 {} {0.0997832590915 0.458720030199 0.192957125136} Si9 9 0.0 1
14 {} {0.095622812429 0.229165618909 0.313653424207} Si10 10 0.0 1
8 {} {0.339016948258 0.591740646064 0.524393899962} O1 11 0.0 1
14 {} {0.350829543371 0.659700452831 0.518027116509} Si11 12 0.0 1
8 {} {0.112848744348 0.58945299163 0.208391635358} O2 13 0.0 1
1 {} {0.0124506147292 0.594306095726 0.149029831541} H1 14 0.0 1
8 {} {0.334917280349 0.178204366189 0.54041187954} O3 15 0.0 1
1 {} {0.933767223993 0.175279744329 0.601009209089} H2 16 0.0 1
8 {} {0.0846205240658 0.177440866676 0.215911016747} O4 17 0.0 1
1 {} {0.183578814025 0.173859979647 0.155800694699} H3 18 0.0 1
14 {} {0.850050510376 0.308152627023 0.565237280604} Si12 19 0.0 1
14 {} {0.849696849775 0.384474027426 0.938749247894} Si13 20 0.0 1
14 {} {0.0999307219108 0.309536453418 0.69454083292} Si14 21 0.0 1
14 {} {0.100718303022 0.388259506617 0.812869128175} Si15 22 0.0 1
14 {} {0.85217036108 0.537613279744 0.951102652609} Si16 23 0.0 1
14 {} {0.103202572313 0.543838093041 0.820426148372} Si17 24 0.0 1
14 {} {0.851162398268 0.464176238188 0.560770569689} Si18 25 0.0 1
14 {} {0.845965189655 0.229258112116 0.942580734056} Si19 26 0.0 1
14 {} {0.10128027145 0.466912904523 0.690612209854} Si20 27 0.0 1
14 {} {0.0961628004302 0.230431777991 0.815005718722} Si21 28 0.0 1
8 {} {0.364172492599 0.589266477079 0.0469094371789} O5 29 0.0 1
1 {} {0.263739164627 0.594161133624 0.106677807296} H4 30 0.0 1
8 {} {0.109770555856 0.604247623735 0.780364069877} O6 31 0.0 1
1 {} {0.111560003314 0.625680552152 0.702042576891} H5 32 0.0 1
8 {} {0.33487378037 0.177756447233 0.0410772679815} O7 33 0.0 1
1 {} {0.933875842574 0.174044050814 0.100967942916} H6 34 0.0 1
8 {} {0.0849643106916 0.179925084689 0.713879995091} O8 35 0.0 1
1 {} {0.184498569244 0.176001837084 0.654187982434} H7 36 0.0 1
14 {} {0.349515734324 0.307955292888 0.0627446343681} Si22 37 0.0 1
14 {} {0.349907770734 0.385620628635 0.444140120894} Si23 38 0.0 1
14 {} {0.599579039239 0.308040141504 0.192481308311} Si24 39 0.0 1
14 {} {0.600426861121 0.383915732042 0.31839784631} Si25 40 0.0 1
14 {} {0.353922611541 0.540923197232 0.433527057381} Si26 41 0.0 1
14 {} {0.608316993416 0.541289643391 0.31039707624} Si27 42 0.0 1
14 {} {0.353225506612 0.45877274572 0.068634128608} Si28 43 0.0 1
14 {} {0.345550894284 0.22973933532 0.442051444465} Si29 44 0.0 1
14 {} {0.602635807116 0.460476668529 0.198043982299} Si30 45 0.0 1
14 {} {0.595834587224 0.229640606725 0.31387687674} Si31 46 0.0 1
8 {} {0.875349006899 0.590694278667 0.539039798041} O9 47 0.0 1
1 {} {0.949744199586 0.622590531442 0.530464165347} H8 48 0.0 1
8 {} {0.616647606662 0.591343072924 0.210157340396} O10 49 0.0 1
1 {} {0.514695464484 0.595575987313 0.152099904153} H9 50 0.0 1
8 {} {0.8346509776 0.17850038371 0.540781031502} O11 51 0.0 1
1 {} {0.433958780576 0.174714191629 0.600576266397} H10 52 0.0 1
8 {} {0.585022488675 0.178022707328 0.215828291847} O12 53 0.0 1
1 {} {0.683992530522 0.174387600411 0.155738834784} H11 54 0.0 1
14 {} {0.349127603496 0.308174703566 0.564598748187} Si32 55 0.0 1
14 {} {0.350764902234 0.384750874948 0.93969296047} Si33 56 0.0 1
14 {} {0.599339104192 0.308690303944 0.693578305256} Si34 57 0.0 1
14 {} {0.599947047402 0.386743513502 0.812496699956} Si35 58 0.0 1
14 {} {0.353542513301 0.537094760795 0.953330567045} Si36 59 0.0 1
14 {} {0.600810298249 0.541828183405 0.81871519029} Si37 60 0.0 1
14 {} {0.351405069804 0.464765738535 0.56015632549} Si38 61 0.0 1
14 {} {0.346250759038 0.229243247177 0.942710405293} Si39 62 0.0 1
14 {} {0.601043943536 0.465045128013 0.690928241274} Si40 63 0.0 1
14 {} {0.59599296174 0.229949917083 0.814614185518} Si41 64 0.0 1
8 {} {0.861192323944 0.590008359286 0.0444674539874} O13 65 0.0 1
1 {} {0.762161065963 0.594750950491 0.105678388034} H12 66 0.0 1
8 {} {0.594605691679 0.59740381409 0.744625919349} O14 67 0.0 1
14 {} {0.587053232289 0.662766170363 0.746128965319} Si42 68 0.0 1
8 {} {0.834890681487 0.17775820838 0.0409071712314} O15 69 0.0 1
1 {} {0.433823901444 0.17420775361 0.101213760691} H13 70 0.0 1
8 {} {0.584832669543 0.179157987124 0.7143086624} O16 71 0.0 1
1 {} {0.6841117971 0.175549467209 0.654307695685} H14 72 0.0 1
7 {} {0.442366204816 0.689551472946 0.647140634813} N 73 0.0 1
1 {} {0.436866768479 0.753521983078 0.654984449738} H16 74 0.0 1
9 {} {0.782688901476 0.680709580885 0.718812657692} F4 75 0.0 1
9 {} {0.266343009615 0.683254085756 0.391265391627} F5 76 0.0 1
9 {} {0.547504966439 0.678969897399 0.886143815403} F3 77 0.0 1
9 {} {0.141803773324 0.661535311729 0.585273642442} F1 78 0.0 1
9 {} {0.436870941402 0.791309993321 0.65888083605} F2 79 0.0 1
9 {} {0.553485987163 0.660037078959 0.451548218248} F6 80 0.0 1
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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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@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
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Name string {{}}
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Type string atom
UseColor int 0
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@data
@end