iterations/neb0_image09_iter62.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 {} {0.849699884158 0.307871987872 0.062647699033} Si1 1 0.0 1
14 {} {0.850188600736 0.385216358483 0.44451659315} Si2 2 0.0 1
14 {} {0.0996328980509 0.307592923537 0.192764386218} Si3 3 0.0 1
14 {} {0.100056512106 0.383584461777 0.318190028294} Si4 4 0.0 1
14 {} {0.861482812138 0.542431399867 0.439340190814} Si5 5 0.0 1
14 {} {0.104652688948 0.537961609901 0.304743952171} Si6 6 0.0 1
14 {} {0.849437957809 0.458855436881 0.065749553922} Si7 7 0.0 1
14 {} {0.845898661675 0.229901122921 0.442316796973} Si8 8 0.0 1
14 {} {0.100078948272 0.458711037357 0.193122987253} Si9 9 0.0 1
14 {} {0.0956825777321 0.2291367603 0.313700812965} Si10 10 0.0 1
8 {} {0.340494984422 0.592171567526 0.524804928549} O1 11 0.0 1
14 {} {0.353786064638 0.659374395433 0.517095876578} Si11 12 0.0 1
8 {} {0.112824232047 0.589602283793 0.208328063055} O2 13 0.0 1
1 {} {0.0121226133043 0.594183147623 0.149031209326} H1 14 0.0 1
8 {} {0.334887482677 0.178335947566 0.540491444942} O3 15 0.0 1
1 {} {0.933796477262 0.175230604195 0.60103570221} H2 16 0.0 1
8 {} {0.0846248909567 0.177411197474 0.21593007148} O4 17 0.0 1
1 {} {0.183616550644 0.173838137079 0.155818264829} H3 18 0.0 1
14 {} {0.850098065587 0.308125064559 0.565187591518} Si12 19 0.0 1
14 {} {0.850109932111 0.384430450601 0.938399617435} Si13 20 0.0 1
14 {} {0.100104854871 0.309572683838 0.694486451483} Si14 21 0.0 1
14 {} {0.100823821069 0.388287509205 0.812290650829} Si15 22 0.0 1
14 {} {0.851867475839 0.537753407974 0.951247812194} Si16 23 0.0 1
14 {} {0.103369364895 0.543618070022 0.82087908008} Si17 24 0.0 1
14 {} {0.851184851855 0.464301927027 0.560809571371} Si18 25 0.0 1
14 {} {0.846048032576 0.229218957655 0.942603851014} Si19 26 0.0 1
14 {} {0.101403410415 0.466966008066 0.69068008834} Si20 27 0.0 1
14 {} {0.0963126324912 0.230443676345 0.814910157523} Si21 28 0.0 1
8 {} {0.363982418093 0.589206848905 0.0470958178963} O5 29 0.0 1
1 {} {0.263443569855 0.594228784528 0.106763721361} H4 30 0.0 1
8 {} {0.110879787651 0.604385302328 0.779498301775} O6 31 0.0 1
1 {} {0.113700294019 0.625602320751 0.700439575827} H5 32 0.0 1
8 {} {0.334861953762 0.177702897157 0.0410968460217} O7 33 0.0 1
1 {} {0.933896610551 0.174004913145 0.100951835838} H6 34 0.0 1
8 {} {0.0849605677206 0.179879224436 0.713938423794} O8 35 0.0 1
1 {} {0.184513755732 0.175999228333 0.654235264541} H7 36 0.0 1
14 {} {0.349493378861 0.307859756933 0.0626940913915} Si22 37 0.0 1
14 {} {0.350021339424 0.385500914212 0.44444816566} Si23 38 0.0 1
14 {} {0.599530769829 0.308039646395 0.192674856485} Si24 39 0.0 1
14 {} {0.600172380583 0.383996590495 0.318526829101} Si25 40 0.0 1
14 {} {0.35395396702 0.54132449743 0.43505781382} Si26 41 0.0 1
14 {} {0.609607826783 0.541122434085 0.310139421125} Si27 42 0.0 1
14 {} {0.353229451824 0.458692648629 0.068396078338} Si28 43 0.0 1
14 {} {0.345585533494 0.229864726151 0.442148769034} Si29 44 0.0 1
14 {} {0.603271006668 0.460484183926 0.197578797246} Si30 45 0.0 1
14 {} {0.595783291059 0.229550973153 0.313883875499} Si31 46 0.0 1
8 {} {0.875507042818 0.590646251822 0.538984153821} O9 47 0.0 1
1 {} {0.947584389528 0.622696751419 0.529058968209} H8 48 0.0 1
8 {} {0.617389771707 0.591187021162 0.209451380588} O10 49 0.0 1
1 {} {0.514565547649 0.595674285395 0.152031800234} H9 50 0.0 1
8 {} {0.834670670889 0.178423313056 0.540791244209} O11 51 0.0 1
1 {} {0.434022649661 0.174781465711 0.600554621969} H10 52 0.0 1
8 {} {0.585009168413 0.177911621703 0.215838347032} O12 53 0.0 1
1 {} {0.684004654656 0.174324295573 0.155713483653} H11 54 0.0 1
14 {} {0.34919768916 0.308262943675 0.56439645425} Si32 55 0.0 1
14 {} {0.350582228432 0.384615907441 0.939523677098} Si33 56 0.0 1
14 {} {0.599224723254 0.308704897196 0.693538221947} Si34 57 0.0 1
14 {} {0.599889127408 0.386857022339 0.812249474505} Si35 58 0.0 1
14 {} {0.353557949407 0.536967153759 0.953663438739} Si36 59 0.0 1
14 {} {0.600280079996 0.541598808063 0.819311922999} Si37 60 0.0 1
14 {} {0.351346594439 0.464308352799 0.560580881844} Si38 61 0.0 1
14 {} {0.346231419726 0.229206538823 0.942772185902} Si39 62 0.0 1
14 {} {0.60084565686 0.46513858817 0.691069348943} Si40 63 0.0 1
14 {} {0.595991492398 0.229942011312 0.81459437612} Si41 64 0.0 1
8 {} {0.861160381352 0.590065681695 0.0446794932928} O13 65 0.0 1
1 {} {0.761701096813 0.594771237177 0.105865526074} H12 66 0.0 1
8 {} {0.592178646497 0.59722789488 0.744842074872} O14 67 0.0 1
14 {} {0.587293450725 0.663050422568 0.746248344145} Si42 68 0.0 1
8 {} {0.834877846499 0.177691724675 0.0408897831726} O15 69 0.0 1
1 {} {0.433870497904 0.17415760477 0.10121418842} H13 70 0.0 1
8 {} {0.584887829662 0.179102329253 0.714379699568} O16 71 0.0 1
1 {} {0.684189159231 0.17550145978 0.654366754249} H14 72 0.0 1
7 {} {0.439915002594 0.688790975906 0.647602535078} N 73 0.0 1
1 {} {0.43392406793 0.754181145819 0.656132297246} H16 74 0.0 1
9 {} {0.782597033439 0.681543686528 0.717919281044} F4 75 0.0 1
9 {} {0.265459084569 0.683760022234 0.393585251363} F5 76 0.0 1
9 {} {0.547651794664 0.678652492553 0.886757981119} F3 77 0.0 1
9 {} {0.140098182862 0.66092217973 0.584494144065} F1 78 0.0 1
9 {} {0.437109628816 0.792373659804 0.659030517752} F2 79 0.0 1
9 {} {0.554052918496 0.659820522098 0.45142762816} 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
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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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@data
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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