iterations/neb0_image08_iter70.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849473574955 0.30767468754 0.0629831498188} Si1 1 0.0 1
14 {} {0.849738336361 0.385225819119 0.444676295146} Si2 2 0.0 1
14 {} {0.0995469205199 0.307465371355 0.193056536038} Si3 3 0.0 1
14 {} {0.0998905996013 0.383514489143 0.318675338507} Si4 4 0.0 1
14 {} {0.860423412902 0.541688610203 0.439020959405} Si5 5 0.0 1
14 {} {0.106325565272 0.53842725163 0.306159701634} Si6 6 0.0 1
14 {} {0.851716892369 0.458646552738 0.0654693424935} Si7 7 0.0 1
14 {} {0.845572387449 0.229689854727 0.442245041098} Si8 8 0.0 1
14 {} {0.100894807626 0.458778372936 0.194415117839} Si9 9 0.0 1
14 {} {0.0954909940475 0.228959082107 0.313865338846} Si10 10 0.0 1
8 {} {0.362429103474 0.595209491074 0.51796351901} O1 11 0.0 1
14 {} {0.354241121576 0.662231425829 0.516599207536} Si11 12 0.0 1
8 {} {0.111570844107 0.589716475153 0.209025422769} O2 13 0.0 1
1 {} {0.0109219681892 0.593622630807 0.149231490498} H1 14 0.0 1
8 {} {0.334612987307 0.178580770256 0.540804902486} O3 15 0.0 1
1 {} {0.933579021142 0.175050470067 0.601179520116} H2 16 0.0 1
8 {} {0.084401650391 0.17726569566 0.216012912677} O4 17 0.0 1
1 {} {0.183343335908 0.173677882732 0.155797616734} H3 18 0.0 1
14 {} {0.849693897104 0.307965092322 0.56502709475} Si12 19 0.0 1
14 {} {0.850546162463 0.384155422223 0.93835914743} Si13 20 0.0 1
14 {} {0.0999477004912 0.30924045323 0.694008144416} Si14 21 0.0 1
14 {} {0.100400726759 0.387809749307 0.811805935283} Si15 22 0.0 1
14 {} {0.85061654524 0.537598247921 0.950972121011} Si16 23 0.0 1
14 {} {0.102711769598 0.543059907982 0.823666661288} Si17 24 0.0 1
14 {} {0.850833198451 0.464101066473 0.561806615168} Si18 25 0.0 1
14 {} {0.845681906917 0.228976535195 0.942659222421} Si19 26 0.0 1
14 {} {0.100418360758 0.466839557505 0.692193392683} Si20 27 0.0 1
14 {} {0.0959103639597 0.230210598354 0.81474137423} Si21 28 0.0 1
8 {} {0.364310997703 0.588754906745 0.0478075844791} O5 29 0.0 1
1 {} {0.263092660961 0.594302466423 0.106370011673} H4 30 0.0 1
8 {} {0.128472061359 0.603048095068 0.775987946576} O6 31 0.0 1
1 {} {0.0910789278226 0.623485362527 0.702916381424} H5 32 0.0 1
8 {} {0.334441721912 0.177382336576 0.0410825791536} O7 33 0.0 1
1 {} {0.933552283217 0.173780892283 0.101018365793} H6 34 0.0 1
8 {} {0.0846413601591 0.179506961641 0.71414254617} O8 35 0.0 1
1 {} {0.184144659386 0.175738962686 0.654307966546} H7 36 0.0 1
14 {} {0.349219944968 0.307497616781 0.0628560440637} Si22 37 0.0 1
14 {} {0.349630337978 0.386164102285 0.44480818409} Si23 38 0.0 1
14 {} {0.599089301673 0.307834869941 0.19308648899} Si24 39 0.0 1
14 {} {0.59967255732 0.383933714797 0.318720202227} Si25 40 0.0 1
14 {} {0.357945239633 0.542555921217 0.435501840897} Si26 41 0.0 1
14 {} {0.610467039339 0.539364095625 0.307557427382} Si27 42 0.0 1
14 {} {0.35214240851 0.458149964428 0.0680251467325} Si28 43 0.0 1
14 {} {0.345440105598 0.22995697932 0.44208571324} Si29 44 0.0 1
14 {} {0.60362830663 0.459342327416 0.194743846785} Si30 45 0.0 1
14 {} {0.595495508432 0.229248690755 0.313898408188} Si31 46 0.0 1
8 {} {0.870689327734 0.591266023922 0.535783531715} O9 47 0.0 1
1 {} {0.940249793296 0.623441484203 0.520312010788} H8 48 0.0 1
8 {} {0.616582879916 0.590755279194 0.210682527281} O10 49 0.0 1
1 {} {0.514081964747 0.595036575043 0.152609618266} H9 50 0.0 1
8 {} {0.834405957488 0.178285593545 0.540929541843} O11 51 0.0 1
1 {} {0.433898446717 0.174845395088 0.600741936813} H10 52 0.0 1
8 {} {0.58464344918 0.177605756894 0.215851455308} O12 53 0.0 1
1 {} {0.6836342512 0.174025088105 0.155666360732} H11 54 0.0 1
14 {} {0.349194505453 0.308514628026 0.56417553452} Si32 55 0.0 1
14 {} {0.349826545928 0.384113714904 0.939201097431} Si33 56 0.0 1
14 {} {0.598957314785 0.308447890705 0.693527221459} Si34 57 0.0 1
14 {} {0.599785194715 0.386548257347 0.812403368964} Si35 58 0.0 1
14 {} {0.35174018646 0.536526450405 0.953917832041} Si36 59 0.0 1
14 {} {0.598630025047 0.540947107136 0.821812468662} Si37 60 0.0 1
14 {} {0.350244989379 0.465229525527 0.561760021788} Si38 61 0.0 1
14 {} {0.345756525622 0.228887569311 0.942756620188} Si39 62 0.0 1
14 {} {0.600120360905 0.464910516019 0.691879572467} Si40 63 0.0 1
14 {} {0.595540473587 0.229659548727 0.814574864387} Si41 64 0.0 1
8 {} {0.860803811175 0.589856537187 0.0450747638156} O13 65 0.0 1
1 {} {0.760906478543 0.594754117186 0.105587148749} H12 66 0.0 1
8 {} {0.593318453876 0.596435369284 0.746480666613} O14 67 0.0 1
14 {} {0.587370346831 0.661960653613 0.747888290563} Si42 68 0.0 1
8 {} {0.834591841801 0.177391937198 0.040832630278} O15 69 0.0 1
1 {} {0.433494884108 0.173881823398 0.101235266744} H13 70 0.0 1
8 {} {0.58466563358 0.178761507972 0.714504581988} O16 71 0.0 1
1 {} {0.683989939788 0.175251520236 0.65441784605} H14 72 0.0 1
7 {} {0.434880603089 0.68811544426 0.653788363209} N 73 0.0 1
1 {} {0.429910357122 0.753972739309 0.661677580598} H16 74 0.0 1
9 {} {0.781166162485 0.680641716886 0.715982009831} F4 75 0.0 1
9 {} {0.275374804824 0.681790332421 0.385275008902} F5 76 0.0 1
9 {} {0.552236621768 0.677938415648 0.888339027162} F3 77 0.0 1
9 {} {0.140132704489 0.661753521566 0.573299032033} F1 78 0.0 1
9 {} {0.435891826996 0.793669955927 0.659644371166} F2 79 0.0 1
9 {} {0.561926493254 0.673782485599 0.464301363743} 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
@data
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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