./iterations/neb0_image04_iter40.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 {} {0.848301192725 0.307090783702 0.0629847232727} Si1 1 0.0 1
14 {} {0.848792465861 0.385108590392 0.444648551354} Si2 2 0.0 1
14 {} {0.0982769378645 0.307000974271 0.19300279306} Si3 3 0.0 1
14 {} {0.0985129786093 0.383131416824 0.317895804488} Si4 4 0.0 1
14 {} {0.855516346035 0.541227317165 0.436858493674} Si5 5 0.0 1
14 {} {0.10423183651 0.537528701959 0.307630732313} Si6 6 0.0 1
14 {} {0.849458778977 0.458531596143 0.064783086594} Si7 7 0.0 1
14 {} {0.844981218215 0.229288775324 0.442202972503} Si8 8 0.0 1
14 {} {0.0996334574521 0.458389737513 0.19312493769} Si9 9 0.0 1
14 {} {0.0948488021956 0.228538492838 0.31389420253} Si10 10 0.0 1
8 {} {0.356625432341 0.593707391071 0.519612923397} O1 11 0.0 1
14 {} {0.334901331856 0.658559535076 0.524307082018} Si11 12 0.0 1
8 {} {0.111445452259 0.589542335454 0.211581912157} O2 13 0.0 1
1 {} {0.0118490629238 0.593523056808 0.151272208572} H1 14 0.0 1
8 {} {0.333941795083 0.17786925662 0.541219901012} O3 15 0.0 1
1 {} {0.933078408437 0.174705236707 0.601570555682} H2 16 0.0 1
8 {} {0.0836379744517 0.176908689925 0.215920484295} O4 17 0.0 1
1 {} {0.182683085676 0.173285592744 0.155867758283} H3 18 0.0 1
14 {} {0.848725399546 0.307667700263 0.564507808155} Si12 19 0.0 1
14 {} {0.849027422857 0.383525485267 0.93897902829} Si13 20 0.0 1
14 {} {0.0987285428719 0.308097180994 0.693780926616} Si14 21 0.0 1
14 {} {0.0994271316037 0.38631762812 0.812458636267} Si15 22 0.0 1
14 {} {0.849235175166 0.537553791391 0.948578759614} Si16 23 0.0 1
14 {} {0.100576182667 0.541687473696 0.823111655013} Si17 24 0.0 1
14 {} {0.850018647163 0.464009381398 0.562319657642} Si18 25 0.0 1
14 {} {0.844975257916 0.228484605007 0.942750129156} Si19 26 0.0 1
14 {} {0.0990897445213 0.465390481474 0.693600623746} Si20 27 0.0 1
14 {} {0.0950533107122 0.229323398873 0.814859639885} Si21 28 0.0 1
8 {} {0.362395202093 0.58858330396 0.0467966055794} O5 29 0.0 1
1 {} {0.262545168843 0.593744210625 0.106050845163} H4 30 0.0 1
8 {} {0.129512326733 0.599245531319 0.75251492669} O6 31 0.0 1
1 {} {0.0310476144139 0.622424797273 0.734016797565} H5 32 0.0 1
8 {} {0.333749428084 0.176949595027 0.0411239286948} O7 33 0.0 1
1 {} {0.932871557528 0.173384774865 0.10118951749} H6 34 0.0 1
8 {} {0.0839464839109 0.178561110064 0.714464784447} O8 35 0.0 1
1 {} {0.183403394631 0.174937437907 0.65458183506} H7 36 0.0 1
14 {} {0.348336351838 0.307072125094 0.0630184905153} Si22 37 0.0 1
14 {} {0.348776799331 0.385229861177 0.444410159023} Si23 38 0.0 1
14 {} {0.598330348661 0.307040492195 0.192914955784} Si24 39 0.0 1
14 {} {0.599028264508 0.383104202393 0.317944223733} Si25 40 0.0 1
14 {} {0.354615170117 0.540217503157 0.434400145992} Si26 41 0.0 1
14 {} {0.605374857984 0.538313563354 0.308486217452} Si27 42 0.0 1
14 {} {0.350203728406 0.458268140879 0.0662203597756} Si28 43 0.0 1
14 {} {0.344971972151 0.229072036772 0.442025895807} Si29 44 0.0 1
14 {} {0.600502771304 0.458769975146 0.194294706511} Si30 45 0.0 1
14 {} {0.595015430735 0.228647372492 0.313888803027} Si31 46 0.0 1
8 {} {0.853484494774 0.59399269282 0.526019916518} O9 47 0.0 1
1 {} {0.941499815608 0.621943641876 0.520220528749} H8 48 0.0 1
8 {} {0.614178414079 0.589786407061 0.211151199959} O10 49 0.0 1
1 {} {0.513240970355 0.593905210156 0.151998633317} H9 50 0.0 1
8 {} {0.833781511485 0.178134228002 0.541495653041} O11 51 0.0 1
1 {} {0.433142624146 0.174393684975 0.601337171713} H10 52 0.0 1
8 {} {0.583942196743 0.177044784223 0.215857433719} O12 53 0.0 1
1 {} {0.682903755181 0.173423482058 0.155735140531} H11 54 0.0 1
14 {} {0.348481758291 0.307572787681 0.564275596507} Si32 55 0.0 1
14 {} {0.349449963007 0.383642885651 0.939478129384} Si33 56 0.0 1
14 {} {0.598520701879 0.307889729171 0.693544291767} Si34 57 0.0 1
14 {} {0.599103888895 0.385863327209 0.812308166279} Si35 58 0.0 1
14 {} {0.348394735761 0.536758006369 0.951114662633} Si36 59 0.0 1
14 {} {0.596147950463 0.540373217072 0.822693021145} Si37 60 0.0 1
14 {} {0.349231452546 0.464277183086 0.562588627231} Si38 61 0.0 1
14 {} {0.34501371196 0.228447211922 0.942813191323} Si39 62 0.0 1
14 {} {0.599708282981 0.46447015013 0.692646350599} Si40 63 0.0 1
14 {} {0.594976473689 0.229218294607 0.814787683295} Si41 64 0.0 1
8 {} {0.861665669595 0.589424866551 0.0448914492214} O13 65 0.0 1
1 {} {0.761986108548 0.594148248713 0.105038016739} H12 66 0.0 1
8 {} {0.595055213452 0.595248487939 0.743690783636} O14 67 0.0 1
14 {} {0.602565028765 0.659863295863 0.740537763401} Si42 68 0.0 1
8 {} {0.833890808214 0.176993864625 0.0410595139579} O15 69 0.0 1
1 {} {0.432783162244 0.173362005057 0.101196056526} H13 70 0.0 1
8 {} {0.583833751127 0.178357496381 0.714678059802} O16 71 0.0 1
1 {} {0.683216675373 0.174849905608 0.654687170834} H14 72 0.0 1
7 {} {0.465268908018 0.684657835166 0.632820510316} N 73 0.0 1
1 {} {0.43590047391 0.74644499709 0.655000714779} H16 74 0.0 1
9 {} {0.804038840033 0.67468956465 0.72070414198} F4 75 0.0 1
9 {} {0.362406639197 0.678702401363 0.386383166182} F5 76 0.0 1
9 {} {0.556879772584 0.680252395177 0.876281283206} F3 77 0.0 1
9 {} {0.128217605326 0.668642236968 0.551321654577} F1 78 0.0 1
9 {} {0.416746377813 0.781227282081 0.676335830086} F2 79 0.0 1
9 {} {0.596184707729 0.746871860168 0.507890635091} 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
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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