MD JobServer / TaskServer



 
  vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 20 
  01:48:05 
 
 
  Optical Spectra via Time Evolution  Z-axis: LKU21 VMC-1  Si69C60O87H152   from job 988
       1
  Normal
  TIMEEV
   F  
       1
       2
       1
       2
      -1
        0.00001000
       -0.02000000
       0
       1
      400.00000000
    1560
        1.11000000      0.77000000      0.73000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
   T  
   T  
   T  
        0.10000000
       3
       1
 
 
  
   
    
           17.50000000       0.00000000       0.00000000 
            0.00000000      17.50000000       0.00000000 
            0.00000000       0.00000000      17.50000000 
    
       5359.37500000 
    
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           0.42676188       0.80029147       0.02351226 
           0.42753081       0.87995921       0.17226744 
           0.48057686       0.96745628       0.17185961 
           0.51413792       0.88771706       0.11749580 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
          23 
          24 
          25 
          26 
          27 
          28 
          29 
          30 
          31 
          32 
          33 
          34 
          35 
          36 
          37 
          38 
          39 
          40 
          41 
          42 
          43 
          44 
          45 
          46 
          47 
          48 
          49 
          50 
          51 
          52 
          53 
          54 
          55 
          56 
          57 
          58 
          59 
          60 
          61 
          62 
          63 
          64 
          65 
          66 
          67 
          68 
          69 
          70 
          71 
          72 
          73 
          74 
          75 
          76 
          77 
          78 
          79 
          80 
          81 
          82 
          83 
          84 
          85 
          86 
          87 
          88 
          89 
          90 
          91 
          92 
          93 
          94 
          95 
          96 
          97 
          98 
          99 
         100 
         101 
         102 
         103 
         104 
         105 
         106 
         107 
         108 
         109 
         110 
         111 
         112 
         113 
         114 
         115 
         116 
         117 
         118 
         119 
         120 
         121 
         122 
         123 
         124 
         125 
         126 
         127 
         128 
         129 
         130 
         131 
         132 
         133 
         134 
         135 
         136 
         137 
         138 
         139 
         140 
         141 
         142 
         143 
         144 
         145 
         146 
         147 
         148 
         149 
         150 
         151 
         152 
         153 
         154 
         155 
         156 
         157 
         158 
         159 
         160 
         161 
         162 
         163 
         164 
         165 
         166 
         167 
         168 
         169 
         170 
         171 
         172 
         173 
         174 
         175 
         176 
         177 
         178 
         179 
         180 
         181 
         182 
         183 
         184 
         185 
         186 
         187 
         188 
         189 
         190 
         191 
         192 
         193 
         194 
         195 
         196 
         197 
         198 
         199 
         200 
         201 
         202 
         203 
         204 
         205 
         206 
         207 
         208 
         209 
         210 
         211 
         212 
         213 
         214 
         215 
         216 
         217 
         218 
         219 
         220 
         221 
         222 
         223 
         224 
         225 
         226 
         227 
         228 
         229 
         230 
         231 
         232 
         233 
         234 
         235 
         236 
         237 
         238 
         239 
         240 
         241 
         242 
         243 
         244 
         245 
         246 
         247 
         248 
         249 
         250 
         251 
         252 
         253 
         254 
         255 
         256 
         257 
         258 
         259 
         260 
         261 
         262 
         263 
         264 
         265 
         266 
         267 
         268 
         269 
         270 
         271 
         272 
         273 
         274 
         275 
         276 
         277 
         278 
         279 
         280 
         281 
         282 
         283 
         284 
         285 
         286 
         287 
         288 
         289 
         290 
         291 
         292 
         293 
         294 
         295 
         296 
         297 
         298 
         299 
         300 
         301 
         302 
         303 
         304 
         305 
         306 
         307 
         308 
         309 
         310 
         311 
         312 
         313 
         314 
         315 
         316 
         317 
         318 
         319 
         320 
         321 
         322 
         323 
         324 
         325 
         326 
         327 
         328 
         329 
         330 
         331 
         332 
         333 
         334 
         335 
         336 
         337 
         338 
         339 
         340 
         341 
         342 
         343 
         344 
         345 
         346 
         347 
         348 
         349 
         350 
         351 
         352 
         353 
         354 
         355 
         356 
         357 
         358 
         359 
         360 
         361 
         362 
         363 
         364 
         365 
         366 
         367 
         368 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   Optical Spectra via Time Evolution  Z-ax
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
     1560
       -1
       -1
      1190.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         1
         2
         1
   
   
         1
     F  
          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      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      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      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
         0
         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
   
  
  
       90
       90
       90
      180
      180
      180
    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
         1.11000000      0.77000000      0.73000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    T  
         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  
        28.08500000     12.01100000     16.00000000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    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
         8.73811141
         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  
    T  
    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
        1
        1
        3
        3
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
         0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       368 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    Si   1
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    C    2
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      69Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
      60C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      87O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
     152H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          17.50000000       0.00000000       0.00000000 
           0.00000000      17.50000000       0.00000000 
           0.00000000       0.00000000      17.50000000 
   
      5359.37500000 
   
           0.05714286       0.00000000       0.00000000 
           0.00000000       0.05714286       0.00000000 
           0.00000000       0.00000000       0.05714286 
   
  
  
          0.07903708       0.07744636       0.00264578 
          0.24588677       0.12305851       0.40328363 
          0.07479023       0.23241783       0.11609176 
          0.22685276       0.24736277       0.23611088 
          0.07387122       0.17467575       0.46297190 
          0.21693507       0.08431283       0.84024082 
          0.07122469       0.26488614       0.62068187 
          0.22228829       0.24005241       0.73616377 
          0.05970385       0.38229707       0.99658311 
          0.21563983       0.40262776       0.37772791 
          0.04074947       0.52631363       0.14505415 
          0.22107408       0.55450732       0.26229883 
          0.06822789       0.41695022       0.50054393 
          0.23709984       0.37291971       0.89798700 
          0.06673752       0.58269011       0.60032153 
          0.22297237       0.64598073       0.68408270 
          0.08112189       0.77042280       0.96457133 
          0.22255444       0.71430630       0.36547901 
          0.07090958       0.89485401       0.11642606 
          0.19752909       0.79356131       0.20572429 
          0.07867787       0.73752620       0.49696176 
          0.24051194       0.74171508       0.85093695 
          0.07329744       0.88832802       0.64898783 
          0.23011632       0.92252324       0.75021895 
          0.48676787       0.12210627       0.01871956 
          0.59572562       0.09637657       0.38442726 
          0.39382392       0.25253591       0.13812940 
          0.58430630       0.24878904       0.23810402 
          0.41099328       0.12301948       0.50047280 
          0.60979492       0.13134391       0.86213044 
          0.41375712       0.26274105       0.62927098 
          0.58867228       0.26081091       0.72069279 
          0.36574692       0.39152896       0.02086555 
          0.55732851       0.37863173       0.39471117 
          0.35657554       0.55304162       0.09579690 
          0.38031906       0.40345232       0.50252606 
          0.67468114       0.39693669       0.80327264 
          0.36568875       0.57009059       0.59087220 
          0.63043717       0.58105613       0.79137925 
          0.38705425       0.69171728       0.97100322 
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          0.33478637       0.43412839       0.81376030 
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          0.96394073       0.45997330       0.06066730 
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          0.10265745       0.60766150       0.22695534 
          0.24249520       0.47170131       0.79509590 
          0.18294076       0.44167531       0.00232635 
          0.98832269       0.65867579       0.16493873 
          0.29111910       0.99137297       0.37032946 
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          0.32303636       0.82021723       0.77088838 
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          0.97582247       0.65950543       0.29240466 
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          0.23057666       0.71802484       0.64054354 
          0.17042343       0.72109011       0.17133995 
          0.74454326       0.38708224       0.75630995 
          0.56080314       0.57403277       0.74440976 
          0.82174993       0.71114799       0.21938765 
          0.87378853       0.72003998       0.35105672 
          0.08640677       0.69581355       0.00264688 
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          0.38816985       0.81157325       0.47591463 
          0.66372310       0.45496974       0.38663534 
          0.58597752       0.62663044       0.35528250 
          0.68050924       0.64377293       0.25328264 
          0.48773723       0.61614812       0.19885777 
          0.55810327       0.56747369       0.14298015 
          0.50330517       0.64227266       0.10085399 
          0.85568444       0.34344997       0.47736790 
          0.62480748       0.27621888       0.43393182 
          0.75135153       0.33875217       0.55281809 
          0.72285740       0.46107851       0.54410659 
          0.79452247       0.46756522       0.61704155 
          0.69512800       0.47104273       0.64204413 
          0.30161570       0.80275678       0.12599766 
          0.58290510       0.16707463       0.09693309 
          0.42676188       0.80029147       0.02351226 
          0.42753081       0.87995921       0.17226744 
          0.48057686       0.96745628       0.17185961 
          0.51413792       0.88771706       0.11749580 
  
 
 
  
   
           1        1        1 
          0.00000000       0.00000000       0.00000000 
          1.00000000       0.00000000       0.00000000 
          0.00000000       1.00000000       0.00000000 
          0.00000000       0.00000000       1.00000000 
          0.00000000       0.00000000       0.00000000 
   
   
           0.00000000       0.00000000       0.00000000 
   
   
           1.00000000 
   
  
     45.72   45.71
     44.73   44.72
    409.97  409.91
   4476.65 4476.07
   4520.51 4519.88
   4514.89 4514.29
   4512.77 4512.19
   4526.73 4526.26
   4538.09 4537.78
   4529.36 4528.80
   4509.86 4509.32
   4513.43 4513.01
   4501.48 4501.02
   4512.03 4511.60
   4502.68 4502.15
   4519.92 4519.33
   4516.81 4516.22
   4518.56 4517.99
   4516.06 4515.56
   4541.43 4540.94
   4527.32 4526.81
   4543.71 4543.28
   4525.30 4524.81
   4529.16 4528.64
   4548.64 4548.12
   4523.57 4523.04
   4539.18 4538.65
   4537.97 4537.49
   4530.53 4529.91
   4525.95 4525.39
   4542.10 4541.57
   4541.86 4541.31
   4545.31 4544.84
   4544.77 4544.25
   4538.42 4538.12