iterations/neb0_image04_iter42.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848293180282 0.307024268636 0.0630533509319} Si1 1 0.0 1
14 {} {0.848946238176 0.385098520338 0.444840594683} Si2 2 0.0 1
14 {} {0.0982980403722 0.307002887521 0.193036251927} Si3 3 0.0 1
14 {} {0.0986298864722 0.383131328833 0.317876232618} Si4 4 0.0 1
14 {} {0.855686584117 0.541118502692 0.43686462724} Si5 5 0.0 1
14 {} {0.104489306694 0.537610530366 0.307859835033} Si6 6 0.0 1
14 {} {0.850363963507 0.45890133837 0.063838246633} Si7 7 0.0 1
14 {} {0.845067553569 0.229271823735 0.442188245975} Si8 8 0.0 1
14 {} {0.09995971107 0.458509111595 0.19353365304} Si9 9 0.0 1
14 {} {0.0949090063639 0.228522135144 0.313886298767} Si10 10 0.0 1
8 {} {0.353899255526 0.592445569735 0.521684327882} O1 11 0.0 1
14 {} {0.337298083787 0.658409590492 0.521606737479} Si11 12 0.0 1
8 {} {0.111150561503 0.589587743938 0.211793928814} O2 13 0.0 1
1 {} {0.0114058074103 0.593452295337 0.151320920305} H1 14 0.0 1
8 {} {0.33401074 0.177900736853 0.541244423154} O3 15 0.0 1
1 {} {0.933144124556 0.17465070576 0.601556222211} H2 16 0.0 1
8 {} {0.0836710885497 0.176871148353 0.215928945434} O4 17 0.0 1
1 {} {0.182709591205 0.173229656286 0.155857819806} H3 18 0.0 1
14 {} {0.848749663737 0.307667415907 0.56449071519} Si12 19 0.0 1
14 {} {0.848991244151 0.383442452717 0.939015318396} Si13 20 0.0 1
14 {} {0.0988853988002 0.30813964182 0.69371554084} Si14 21 0.0 1
14 {} {0.0994619687661 0.386530458821 0.81210733499} Si15 22 0.0 1
14 {} {0.849449574026 0.53798202953 0.947877372389} Si16 23 0.0 1
14 {} {0.102533140594 0.542303120859 0.822750459581} Si17 24 0.0 1
14 {} {0.850037259209 0.464000240335 0.563193431208} Si18 25 0.0 1
14 {} {0.844971930251 0.228451371 0.942751550987} Si19 26 0.0 1
14 {} {0.0991959678758 0.46551664638 0.693907364447} Si20 27 0.0 1
14 {} {0.0951142382299 0.229264552917 0.814917790414} Si21 28 0.0 1
8 {} {0.362466902006 0.588491204634 0.0470635010673} O5 29 0.0 1
1 {} {0.262579738618 0.59393764696 0.10625440269} H4 30 0.0 1
8 {} {0.127930292115 0.598742932731 0.751259216218} O6 31 0.0 1
1 {} {0.0274257384506 0.621359195797 0.737939231492} H5 32 0.0 1
8 {} {0.333799997065 0.176908531323 0.0411179529254} O7 33 0.0 1
1 {} {0.932915796044 0.173324773028 0.101159155306} H6 34 0.0 1
8 {} {0.083995548627 0.178482281655 0.714468954383} O8 35 0.0 1
1 {} {0.183456748961 0.174845885332 0.654554045628} H7 36 0.0 1
14 {} {0.348324374516 0.307038888801 0.0630571357481} Si22 37 0.0 1
14 {} {0.348413232624 0.385646254643 0.444970846027} Si23 38 0.0 1
14 {} {0.598262535525 0.306913924833 0.192901570557} Si24 39 0.0 1
14 {} {0.598713448778 0.383089413387 0.317901563768} Si25 40 0.0 1
14 {} {0.354437637992 0.539133805837 0.432760322002} Si26 41 0.0 1
14 {} {0.605238111392 0.538130874924 0.308160069904} Si27 42 0.0 1
14 {} {0.349809512935 0.45820933079 0.0658781696858} Si28 43 0.0 1
14 {} {0.345050282797 0.229103058687 0.441974998605} Si29 44 0.0 1
14 {} {0.600576843861 0.4587206689 0.193729911811} Si30 45 0.0 1
14 {} {0.595132549706 0.228594329036 0.313961574273} Si31 46 0.0 1
8 {} {0.854674585209 0.593718082794 0.526355798641} O9 47 0.0 1
1 {} {0.938818262044 0.622501957523 0.518257097953} H8 48 0.0 1
8 {} {0.614326828269 0.589800132579 0.211325791624} O10 49 0.0 1
1 {} {0.512953164337 0.593976905806 0.152583972843} H9 50 0.0 1
8 {} {0.833812242105 0.178110699471 0.541501823509} O11 51 0.0 1
1 {} {0.433258851065 0.174361413561 0.601331314473} H10 52 0.0 1
8 {} {0.583966627753 0.177003466554 0.215883406978} O12 53 0.0 1
1 {} {0.682936640089 0.173376224087 0.155768103278} H11 54 0.0 1
14 {} {0.34862234034 0.307759862467 0.564104819831} Si32 55 0.0 1
14 {} {0.349313914633 0.383535791714 0.939432143657} Si33 56 0.0 1
14 {} {0.598532607968 0.307933803219 0.693610934849} Si34 57 0.0 1
14 {} {0.598851016619 0.385907209799 0.812283754589} Si35 58 0.0 1
14 {} {0.349282825205 0.536723400711 0.951490560759} Si36 59 0.0 1
14 {} {0.595938150807 0.539762616446 0.824073596901} Si37 60 0.0 1
14 {} {0.348722521244 0.464750041863 0.562816500057} Si38 61 0.0 1
14 {} {0.345115473616 0.22840763102 0.942773717104} Si39 62 0.0 1
14 {} {0.599032495638 0.464624817408 0.692560732654} Si40 63 0.0 1
14 {} {0.595062849997 0.229188932803 0.814785213544} Si41 64 0.0 1
8 {} {0.861466298008 0.589559071118 0.045250627728} O13 65 0.0 1
1 {} {0.761468895585 0.594409804711 0.105200773963} H12 66 0.0 1
8 {} {0.59628564131 0.594556721365 0.743561034675} O14 67 0.0 1
14 {} {0.60357120778 0.659459220592 0.740425229073} Si42 68 0.0 1
8 {} {0.833904304929 0.176949602026 0.0410461720903} O15 69 0.0 1
1 {} {0.432822431912 0.173306451525 0.101208514288} H13 70 0.0 1
8 {} {0.583914528927 0.178309840205 0.714687375701} O16 71 0.0 1
1 {} {0.68329224057 0.174766140717 0.654677805312} H14 72 0.0 1
7 {} {0.468237429075 0.685820299956 0.631458262026} N 73 0.0 1
1 {} {0.433061579501 0.748732959929 0.657439302674} H16 74 0.0 1
9 {} {0.806334711355 0.674611768524 0.720098246572} F4 75 0.0 1
9 {} {0.362745048463 0.679564325404 0.383324947128} F5 76 0.0 1
9 {} {0.558095461477 0.680314880542 0.877112071759} F3 77 0.0 1
9 {} {0.127325414895 0.668756145155 0.547218675204} F1 78 0.0 1
9 {} {0.412999109864 0.781154797988 0.679372495493} F2 79 0.0 1
9 {} {0.5994445662 0.746010465403 0.509420373526} 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
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@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