vasp 
  6.1.1  
  19Jun20 (build Jun 25 2020 01:51:59) gamma-only                       parallel 
  Lin64 
  2021 12 03 
  20:59:12 
 
 
   No title
       0
   Normal
   Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        0.77000000      0.32000000
   Auto
       1
        0.20000000
       1
   F  
   F  
   F  
       4
   Normal (blocked Davidson)
      60
       1
        0.00001000
       1
 
 
  
   
          30.67000000       0.00000000       0.00000000 
           0.00000000      30.67000000       0.00000000 
           0.00000000       0.00000000      32.78000000 
   
     30834.47094200 
   
           0.03260515       0.00000000       0.00000000 
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           0.00000000       0.00000000       0.03050641 
   
  
  
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          0.53986547       0.75274472       0.60932200 
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          0.75447728       0.45980266       0.60931208 
          0.24635674       0.54027627       0.60928406 
          0.24721411       0.45999675       0.39210566 
          0.58083425       0.74910230       0.67275443 
          0.58084354       0.25020139       0.32877664 
          0.41855210       0.74962251       0.32868306 
          0.41976655       0.25195053       0.67418613 
          0.25090064       0.41897212       0.32865386 
          0.24993437       0.58121811       0.67279806 
          0.75052180       0.41876403       0.67274422 
          0.75076232       0.58132099       0.32868997 
          0.41882662       0.24962881       0.32876672 
          0.41872319       0.74962637       0.67283284 
          0.58005648       0.25254442       0.67414903 
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          0.74938906       0.41921881       0.32858188 
          0.25049892       0.58128337       0.32864994 
          0.25033397       0.41900130       0.67270492 
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          0.57860274       0.25731957       0.45732619 
          0.42068545       0.74286942       0.45727488 
          0.42100736       0.25657669       0.54433901 
          0.25793841       0.42130622       0.45723866 
          0.25706088       0.57908058       0.54421023 
          0.74335421       0.42120043       0.54418871 
          0.74395769       0.57890149       0.45732950 
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          0.42073833       0.74286626       0.54427148 
          0.57862228       0.25741303       0.54430818 
          0.57851227       0.74153421       0.45726310 
          0.74388944       0.57880500       0.54431663 
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          0.25716633       0.57911249       0.45721152 
          0.25780082       0.42132124       0.54421293 
          0.57872042       0.74213752       0.41352998 
          0.57883583       0.25682438       0.58803835 
          0.42060929       0.74343467       0.58800639 
          0.42080094       0.25585602       0.41362982 
          0.25708460       0.42112955       0.58793527 
          0.25660316       0.57929512       0.41348058 
          0.74355998       0.42116055       0.41345234 
          0.74436190       0.57893485       0.58804898 
          0.42084756       0.25605820       0.58806845 
          0.42050641       0.74344763       0.41354213 
          0.57880070       0.25663575       0.41359950 
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          0.74451648       0.57913965       0.41360985 
          0.74401902       0.42097793       0.58792301 
          0.25639326       0.57923262       0.58793366 
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          0.26934768       0.38230521       0.34727705 
          0.26849903       0.61787412       0.65424038 
          0.73159561       0.38235231       0.65409211 
          0.73207104       0.61783483       0.34737208 
          0.38224831       0.26831770       0.34732802 
          0.38200189       0.73117617       0.65431564 
          0.61693964       0.26994727       0.65451153 
          0.61752709       0.73009780       0.34727004 
          0.73145477       0.61735106       0.65434370 
          0.73075006       0.38265843       0.34718692 
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          0.27221679       0.61618489       0.52255894 
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         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   No title
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
      604
       -1
       -1
       961.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000000
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
      150
      150
      160
      300
      300
      320
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.77000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        4
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000      1.00000000
         0.00000000      0.00000000
         1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
        76.76631770
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       241 
         2 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    H    2
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
     240C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
       1H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          30.67000000       0.00000000       0.00000000 
           0.00000000      30.67000000       0.00000000 
           0.00000000       0.00000000      32.78000000 
   
     30834.47094200 
   
           0.03260515       0.00000000       0.00000000 
           0.00000000       0.03260515       0.00000000 
           0.00000000       0.00000000       0.03050641 
   
  
  
          0.23800981       0.50006768       0.32865384 
          0.23708165       0.50012958       0.67257925 
          0.76372154       0.49985685       0.67271740 
          0.76309041       0.50020014       0.32863125 
          0.49982992       0.76245379       0.67276739 
          0.49987214       0.23668988       0.32877203 
          0.49974947       0.76174073       0.32866783 
          0.49995995       0.24098424       0.67512016 
          0.24518337       0.50015247       0.45719113 
          0.24498678       0.50015217       0.54416456 
          0.75653076       0.49996159       0.54422738 
          0.75642534       0.50003308       0.45724122 
          0.49970618       0.75467683       0.54422174 
          0.49985665       0.24406732       0.45736246 
          0.49969048       0.75453251       0.45725370 
          0.49987762       0.24415603       0.54433010 
          0.24418458       0.50013893       0.58787527 
          0.24459671       0.50014351       0.41346824 
          0.75693008       0.50008048       0.41350736 
          0.75716293       0.49993341       0.58794909 
          0.49970219       0.75512930       0.41352725 
          0.49989605       0.24358406       0.58803847 
          0.49974322       0.75541318       0.58794010 
          0.49986136       0.24340845       0.41364851 
          0.54036029       0.75589642       0.65414988 
          0.54041875       0.24322041       0.34738646 
          0.45912210       0.75590849       0.34728154 
          0.45962335       0.24516109       0.65467348 
          0.24427431       0.45950227       0.34724176 
          0.24331254       0.54073618       0.65410128 
          0.75738657       0.45928233       0.65421276 
          0.75727467       0.54077478       0.34731431 
          0.45929065       0.24287391       0.34740966 
          0.45921342       0.75624552       0.65420777 
          0.54022351       0.24554848       0.65464751 
          0.54029846       0.75527614       0.34727355 
          0.75734469       0.54044579       0.65423748 
          0.75654931       0.45963183       0.34716429 
          0.24404408       0.54070656       0.34718743 
          0.24361100       0.45953356       0.65417250 
          0.53959883       0.75111159       0.52254097 
          0.53975622       0.24761322       0.47903447 
          0.45973262       0.75182824       0.47895062 
          0.45993032       0.24713955       0.52265431 
          0.24849333       0.46024785       0.47889012 
          0.24800179       0.54009507       0.52249063 
          0.75307267       0.46007010       0.52250979 
          0.75340649       0.53994654       0.47897314 
          0.45992068       0.24709150       0.47905179 
          0.45974547       0.75186928       0.52255557 
          0.53976693       0.24765841       0.52264080 
          0.53959318       0.75103684       0.47893222 
          0.75340896       0.53991697       0.52258318 
          0.75296895       0.46011418       0.47890120 
          0.24808842       0.54009698       0.47888424 
          0.24840111       0.46024210       0.52249842 
          0.53982075       0.75236703       0.39213955 
          0.54000363       0.24640025       0.60942812 
          0.45961528       0.75329406       0.60937055 
          0.45972758       0.24575540       0.39225390 
          0.24678237       0.46002319       0.60927892 
          0.24684724       0.54028775       0.39207412 
          0.75398278       0.46000604       0.39205969 
          0.75463584       0.54002720       0.60939929 
          0.45977786       0.24596220       0.60944910 
          0.45954124       0.75307701       0.39214113 
          0.53996341       0.24614192       0.39223919 
          0.53986547       0.75274472       0.60932200 
          0.75457646       0.54025508       0.39216847 
          0.75447728       0.45980266       0.60931208 
          0.24635674       0.54027627       0.60928406 
          0.24721411       0.45999675       0.39210566 
          0.58083425       0.74910230       0.67275443 
          0.58084354       0.25020139       0.32877664 
          0.41855210       0.74962251       0.32868306 
          0.41976655       0.25195053       0.67418613 
          0.25090064       0.41897212       0.32865386 
          0.24993437       0.58121811       0.67279806 
          0.75052180       0.41876403       0.67274422 
          0.75076232       0.58132099       0.32868997 
          0.41882662       0.24962881       0.32876672 
          0.41872319       0.74962637       0.67283284 
          0.58005648       0.25254442       0.67414903 
          0.58079623       0.74846173       0.32873670 
          0.75027414       0.58084212       0.67292566 
          0.74938906       0.41921881       0.32858188 
          0.25049892       0.58128337       0.32864994 
          0.25033397       0.41900130       0.67270492 
          0.57850429       0.74163186       0.54424281 
          0.57860274       0.25731957       0.45732619 
          0.42068545       0.74286942       0.45727488 
          0.42100736       0.25657669       0.54433901 
          0.25793841       0.42130622       0.45723866 
          0.25706088       0.57908058       0.54421023 
          0.74335421       0.42120043       0.54418871 
          0.74395769       0.57890149       0.45732950 
          0.42098614       0.25647100       0.45735607 
          0.42073833       0.74286626       0.54427148 
          0.57862228       0.25741303       0.54430818 
          0.57851227       0.74153421       0.45726310 
          0.74388944       0.57880500       0.54431663 
          0.74311803       0.42130081       0.45718848 
          0.25716633       0.57911249       0.45721152 
          0.25780082       0.42132124       0.54421293 
          0.57872042       0.74213752       0.41352998 
          0.57883583       0.25682438       0.58803835 
          0.42060929       0.74343467       0.58800639 
          0.42080094       0.25585602       0.41362982 
          0.25708460       0.42112955       0.58793527 
          0.25660316       0.57929512       0.41348058 
          0.74355998       0.42116055       0.41345234 
          0.74436190       0.57893485       0.58804898 
          0.42084756       0.25605820       0.58806845 
          0.42050641       0.74344763       0.41354213 
          0.57880070       0.25663575       0.41359950 
          0.57871970       0.74235995       0.58796282 
          0.74451648       0.57913965       0.41360985 
          0.74401902       0.42097793       0.58792301 
          0.25639326       0.57923262       0.58793366 
          0.25735022       0.42109652       0.41351486 
          0.61742342       0.73035239       0.65425285 
          0.61736618       0.26904423       0.34728772 
          0.38172598       0.73148891       0.34726933 
          0.38285544       0.26932411       0.65459122 
          0.26934768       0.38230521       0.34727705 
          0.26849903       0.61787412       0.65424038 
          0.73159561       0.38235231       0.65409211 
          0.73207104       0.61783483       0.34737208 
          0.38224831       0.26831770       0.34732802 
          0.38200189       0.73117617       0.65431564 
          0.61693964       0.26994727       0.65451153 
          0.61752709       0.73009780       0.34727004 
          0.73145477       0.61735106       0.65434370 
          0.73075006       0.38265843       0.34718692 
          0.26856803       0.61811585       0.34723981 
          0.26903313       0.38244399       0.65412329 
          0.61547849       0.72619882       0.52258596 
          0.61545081       0.27304866       0.47899126 
          0.38359700       0.72778081       0.47898892 
          0.38408026       0.27209076       0.52264979 
          0.27322365       0.38430171       0.47895268 
          0.27221679       0.61618489       0.52255894 
          0.72744609       0.38443415       0.52250289 
          0.72822985       0.61572115       0.47904469 
          0.38406992       0.27204470       0.47903305 
          0.38363157       0.72773284       0.52260770 
          0.61546776       0.27308433       0.52259517 
          0.61549990       0.72618866       0.47897660 
          0.72815972       0.61566474       0.52265678 
          0.72733582       0.38448153       0.47888598 
          0.27222555       0.61620878       0.47894214 
          0.27318854       0.38431902       0.52255958 
          0.61618054       0.72746374       0.39215881 
          0.61614164       0.27186212       0.60942958 
          0.38321126       0.72871479       0.60945010 
          0.38349192       0.27082244       0.39220636 
          0.27184430       0.38375382       0.60938342 
          0.27109752       0.61682306       0.39211471 
          0.72829253       0.38395264       0.39206198 
          0.72906025       0.61610739       0.60947833 
          0.38354308       0.27107300       0.60948245 
          0.38298967       0.72897321       0.39213915 
          0.61605720       0.27169509       0.39216570 
          0.61609162       0.72759680       0.60940512 
          0.72944539       0.61641912       0.39222486 
          0.72878963       0.38377655       0.60935302 
          0.27109067       0.61662743       0.60938245 
          0.27200284       0.38364491       0.39213772 
          0.65383485       0.71142015       0.67283739 
          0.65365743       0.28820807       0.32868853 
          0.34512724       0.71282820       0.32868141 
          0.34642469       0.28839092       0.67216354 
          0.28814210       0.34579802       0.32869114 
          0.28739810       0.65429950       0.67285645 
          0.71242021       0.34621989       0.67298475 
          0.71295430       0.65416884       0.32879090 
          0.34596242       0.28748381       0.32873274 
          0.34555262       0.71229584       0.67291152 
          0.65347608       0.28885276       0.67205721 
          0.65415854       0.71148553       0.32875373 
          0.71216629       0.65358361       0.67292249 
          0.71162574       0.34634231       0.32858396 
          0.28712920       0.65475884       0.32863182 
          0.28794079       0.34619854       0.67308017 
          0.64968100       0.70541049       0.54431850 
          0.64945466       0.29416239       0.45726059 
          0.34933706       0.70702281       0.45729363 
          0.35007170       0.29325731       0.54433867 
          0.29399200       0.35004425       0.45727950 
          0.29300929       0.65039326       0.54429274 
          0.70613635       0.35054754       0.54422930 
          0.70686805       0.64960143       0.45735591 
          0.35005082       0.29317202       0.45731426 
          0.34943806       0.70689161       0.54432094 
          0.64949914       0.29420439       0.54427617 
          0.64977469       0.70544651       0.45731247 
          0.70672013       0.64949073       0.54436178 
          0.70598967       0.35057934       0.45721105 
          0.29294790       0.65050436       0.45727413 
          0.29397228       0.35011483       0.54429540 
          0.65019976       0.70603471       0.41358423 
          0.64989701       0.29369060       0.58800825 
          0.34918315       0.70726677       0.58806234 
          0.34969741       0.29264646       0.41357833 
          0.29344611       0.34980342       0.58803131 
          0.29246885       0.65086275       0.41354669 
          0.70642708       0.35022345       0.41347561 
          0.70711721       0.64980854       0.58809070 
          0.34974020       0.29283790       0.58807381 
          0.34897485       0.70753533       0.41356207 
          0.64980587       0.29360121       0.41352811 
          0.65002263       0.70595855       0.58805416 
          0.70742084       0.65004794       0.41363117 
          0.70670505       0.35015173       0.58796542 
          0.29259467       0.65063760       0.58802559 
          0.29348558       0.34965724       0.41354748 
          0.68314873       0.68262567       0.65433406 
          0.68276507       0.31718599       0.34723239 
          0.31592649       0.68398965       0.34730164 
          0.31683019       0.31702885       0.65441990 
          0.31688171       0.31648421       0.34728964 
          0.31627644       0.68351747       0.65432022 
          0.68320681       0.31736342       0.65434017 
          0.68364924       0.68296532       0.34736230 
          0.68034815       0.67961766       0.52265181 
          0.67984402       0.32026599       0.47893498 
          0.31889883       0.68099281       0.47899699 
          0.31982124       0.31949579       0.52262291 
          0.31981539       0.31945074       0.47900252 
          0.31895213       0.68091536       0.52261516 
          0.67989255       0.32027404       0.52255660 
          0.68040565       0.67967055       0.47903315 
          0.68151825       0.68079639       0.39222346 
          0.68092521       0.31929618       0.60936550 
          0.31821421       0.68160726       0.60945358 
          0.31887420       0.31846838       0.39216719 
          0.31893366       0.31870066       0.60944598 
          0.31796824       0.68194853       0.39216103 
          0.68073591       0.31926487       0.39210256 
          0.68117896       0.68055405       0.60946920 
          0.50120708       0.24066186       0.75478478 
  
  
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
     F  F  F 
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