vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 06 25 
  19:18:42 
 
 
  Si(CH3)3-DMA awat from TiO2 surface single OH)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        1.45000000      0.73000000      1.11000000      0.75000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           13.83534000       0.00000000       0.00000000 
            0.00000000      13.83534000       0.00000000 
            0.00000000       0.00000000      24.76796000 
    
       4740.99950739 
    
            0.07227867       0.00000000       0.00000000 
            0.00000000       0.07227867       0.00000000 
            0.00000000       0.00000000       0.04037474 
    
   
   
           0.00580723       0.16666666       0.56738005 
           0.17247390       0.33333333       0.27042483 
           0.00580723       0.16666666       0.44859796 
           0.17247390       0.33333333       0.38920692 
           0.00580723       0.16666666       0.32981588 
           0.17247390       0.33333333       0.50798901 
           0.00580723       0.16666666       0.21103379 
           0.17247390       0.33333333       0.62677110 
           0.00580723       0.50000000       0.56738005 
           0.17247390       0.66666666       0.27042483 
           0.00580723       0.50000000       0.44859796 
           0.17247390       0.66666666       0.38920692 
           0.00580723       0.50000000       0.32981588 
           0.17247390       0.66666666       0.50798901 
           0.00580723       0.50000000       0.21103379 
           0.17247390       0.66666666       0.62677110 
           0.00580723       0.83333333       0.56738005 
           0.17247390       0.00000000       0.27042483 
           0.00580723       0.83333333       0.44859796 
           0.17247390       0.00000000       0.38920692 
           0.00580723       0.83333333       0.32981588 
           0.17247390       0.00000000       0.50798901 
           0.00580723       0.83333333       0.21103379 
           0.17247390       0.00000000       0.62677110 
           0.33914056       0.16666666       0.56738005 
           0.50580723       0.33333333       0.27042483 
           0.33914056       0.16666666       0.44859796 
           0.50580723       0.33333333       0.38920692 
           0.33914056       0.16666666       0.32981588 
           0.50580723       0.33333333       0.50798901 
           0.33914056       0.16666666       0.21103379 
           0.50580723       0.33333333       0.62677110 
           0.33914056       0.50000000       0.56738005 
           0.50580723       0.66666666       0.27042483 
           0.33914056       0.50000000       0.44859796 
           0.50580723       0.66666666       0.38920692 
           0.33914056       0.50000000       0.32981588 
           0.50580723       0.66666666       0.50798901 
           0.33914056       0.50000000       0.21103379 
           0.50580723       0.66666666       0.62677110 
           0.33914056       0.83333333       0.56738005 
           0.50580723       0.00000000       0.27042483 
           0.33914056       0.83333333       0.44859796 
           0.50580723       0.00000000       0.38920692 
           0.33914056       0.83333333       0.32981588 
           0.50580723       0.00000000       0.50798901 
           0.33914056       0.83333333       0.21103379 
           0.50580723       0.00000000       0.62677110 
           0.67247390       0.16666666       0.56738005 
           0.83914056       0.33333333       0.27042483 
           0.67247390       0.16666666       0.44859796 
           0.83914056       0.33333333       0.38920692 
           0.67247390       0.16666666       0.32981588 
           0.83914056       0.33333333       0.50798901 
           0.67247390       0.16666666       0.21103379 
           0.83914056       0.33333333       0.62677110 
           0.67247390       0.50000000       0.56738005 
           0.83914056       0.66666666       0.27042483 
           0.67247390       0.50000000       0.44859796 
           0.83914056       0.66666666       0.38920692 
           0.67247390       0.50000000       0.32981588 
           0.83914056       0.66666666       0.50798901 
           0.67247390       0.50000000       0.21103379 
           0.83914056       0.66666666       0.62677110 
           0.67247390       0.83333333       0.56738005 
           0.83914056       0.00000000       0.27042483 
           0.67247390       0.83333333       0.44859796 
           0.83914056       0.00000000       0.38920692 
           0.67247390       0.83333333       0.32981588 
           0.83914056       0.00000000       0.50798901 
           0.67247390       0.83333333       0.21103379 
           0.83914056       0.00000000       0.62677110 
           0.09984056       0.26070000       0.56738005 
           0.26650723       0.23930000       0.27042483 
           0.07844056       0.09403333       0.27042483 
           0.24510723       0.07263333       0.56738005 
           0.09984056       0.26070000       0.44859796 
           0.26650723       0.23930000       0.38920692 
           0.07844056       0.09403333       0.38920692 
           0.24510723       0.07263333       0.44859796 
           0.09984056       0.26070000       0.32981588 
           0.26650723       0.23930000       0.50798901 
           0.07844056       0.09403333       0.50798901 
           0.24510723       0.07263333       0.32981588 
           0.09984056       0.26070000       0.21103379 
           0.26650723       0.23930000       0.62677110 
           0.07844056       0.09403333       0.62677110 
           0.24510723       0.07263333       0.21103379 
           0.09984056       0.59403333       0.56738005 
           0.26650723       0.57263333       0.27042483 
           0.07844056       0.42736666       0.27042483 
           0.24510723       0.40596666       0.56738005 
           0.09984056       0.59403333       0.44859796 
           0.26650723       0.57263333       0.38920692 
           0.07844056       0.42736666       0.38920692 
           0.24510723       0.40596666       0.44859796 
           0.09984056       0.59403333       0.32981588 
           0.26650723       0.57263333       0.50798901 
           0.07844056       0.42736666       0.50798901 
           0.24510723       0.40596666       0.32981588 
           0.09984056       0.59403333       0.21103379 
           0.26650723       0.57263333       0.62677110 
           0.07844056       0.42736666       0.62677110 
           0.24510723       0.40596666       0.21103379 
           0.09984056       0.92736666       0.56738005 
           0.26650723       0.90596666       0.27042483 
           0.07844056       0.76070000       0.27042483 
           0.24510723       0.73930000       0.56738005 
           0.09984056       0.92736666       0.44859796 
           0.26650723       0.90596666       0.38920692 
           0.07844056       0.76070000       0.38920692 
           0.24510723       0.73930000       0.44859796 
           0.09984056       0.92736666       0.32981588 
           0.26650723       0.90596666       0.50798901 
           0.07844056       0.76070000       0.50798901 
           0.24510723       0.73930000       0.32981588 
           0.09984056       0.92736666       0.21103379 
           0.26650723       0.90596666       0.62677110 
           0.07844056       0.76070000       0.62677110 
           0.24510723       0.73930000       0.21103379 
           0.43317390       0.26070000       0.56738005 
           0.59984056       0.23930000       0.27042483 
           0.41177390       0.09403333       0.27042483 
           0.57844056       0.07263333       0.56738005 
           0.43317390       0.26070000       0.44859796 
           0.59984056       0.23930000       0.38920692 
           0.41177390       0.09403333       0.38920692 
           0.57844056       0.07263333       0.44859796 
           0.43317390       0.26070000       0.32981588 
           0.59984056       0.23930000       0.50798901 
           0.41177390       0.09403333       0.50798901 
           0.57844056       0.07263333       0.32981588 
           0.43317390       0.26070000       0.21103379 
           0.59984056       0.23930000       0.62677110 
           0.41177390       0.09403333       0.62677110 
           0.57844056       0.07263333       0.21103379 
           0.43317390       0.59403333       0.56738005 
           0.59984056       0.57263333       0.27042483 
           0.41177390       0.42736666       0.27042483 
           0.57844056       0.40596666       0.56738005 
           0.43317390       0.59403333       0.44859796 
           0.59984056       0.57263333       0.38920692 
           0.41177390       0.42736666       0.38920692 
           0.57844056       0.40596666       0.44859796 
           0.43317390       0.59403333       0.32981588 
           0.59984056       0.57263333       0.50798901 
           0.41177390       0.42736666       0.50798901 
           0.57844056       0.40596666       0.32981588 
           0.43317390       0.59403333       0.21103379 
           0.59984056       0.57263333       0.62677110 
           0.41177390       0.42736666       0.62677110 
           0.57844056       0.40596666       0.21103379 
           0.43317390       0.92736666       0.56738005 
           0.59984056       0.90596666       0.27042483 
           0.41177390       0.76070000       0.27042483 
           0.57844056       0.73930000       0.56738005 
           0.43317390       0.92736666       0.44859796 
           0.59984056       0.90596666       0.38920692 
           0.41177390       0.76070000       0.38920692 
           0.57844056       0.73930000       0.44859796 
           0.43317390       0.92736666       0.32981588 
           0.59984056       0.90596666       0.50798901 
           0.41177390       0.76070000       0.50798901 
           0.57844056       0.73930000       0.32981588 
           0.43317390       0.92736666       0.21103379 
           0.59984056       0.90596666       0.62677110 
           0.41177390       0.76070000       0.62677110 
           0.57844056       0.73930000       0.21103379 
           0.76650723       0.26070000       0.56738005 
           0.93317390       0.23930000       0.27042483 
           0.74510723       0.09403333       0.27042483 
           0.91177390       0.07263333       0.56738005 
           0.76650723       0.26070000       0.44859796 
           0.93317390       0.23930000       0.38920692 
           0.74510723       0.09403333       0.38920692 
           0.91177390       0.07263333       0.44859796 
           0.76650723       0.26070000       0.32981588 
           0.93317390       0.23930000       0.50798901 
           0.74510723       0.09403333       0.50798901 
           0.91177390       0.07263333       0.32981588 
           0.76650723       0.26070000       0.21103379 
           0.93317390       0.23930000       0.62677110 
           0.74510723       0.09403333       0.62677110 
           0.91177390       0.07263333       0.21103379 
           0.76650723       0.59403333       0.56738005 
           0.93317390       0.57263333       0.27042483 
           0.74510723       0.42736666       0.27042483 
           0.91177390       0.40596666       0.56738005 
           0.76650723       0.59403333       0.44859796 
           0.93317390       0.57263333       0.38920692 
           0.74510723       0.42736666       0.38920692 
           0.91177390       0.40596666       0.44859796 
           0.76650723       0.59403333       0.32981588 
           0.93317390       0.57263333       0.50798901 
           0.74510723       0.42736666       0.50798901 
           0.91177390       0.40596666       0.32981588 
           0.76650723       0.59403333       0.21103379 
           0.93317390       0.57263333       0.62677110 
           0.74510723       0.42736666       0.62677110 
           0.91177390       0.40596666       0.21103379 
           0.76650723       0.92736666       0.56738005 
           0.93317390       0.90596666       0.27042483 
           0.74510723       0.76070000       0.27042483 
           0.91177390       0.73930000       0.56738005 
           0.76650723       0.92736666       0.44859796 
           0.93317390       0.90596666       0.38920692 
           0.74510723       0.76070000       0.38920692 
           0.91177390       0.73930000       0.44859796 
           0.76650723       0.92736666       0.32981588 
           0.93317390       0.90596666       0.50798901 
           0.74510723       0.76070000       0.50798901 
           0.91177390       0.73930000       0.32981588 
           0.76650723       0.92736666       0.21103379 
           0.93317390       0.90596666       0.62677110 
           0.74510723       0.76070000       0.62677110 
           0.91177390       0.73930000       0.21103379 
           0.49810031       0.63240228       0.71426173 
           0.47101702       0.64810874       0.80105728 
           0.58471134       0.63856593       0.76887626 
           0.39811838       0.53782726       0.78360670 
           0.48460421       0.65667056       0.87697358 
           0.40838253       0.75932763       0.77512923 
           0.64949285       0.72170746       0.76951616 
           0.63851551       0.54821948       0.77332085 
           0.39330507       0.52940602       0.73949540 
           0.42804314       0.47101291       0.80095667 
           0.32432967       0.54584679       0.79975378 
           0.52089186       0.59232119       0.89356754 
           0.52721323       0.72043555       0.88887055 
           0.41353171       0.66247845       0.89678554 
           0.33702388       0.76584370       0.79458683 
           0.44810738       0.82638751       0.78401046 
           0.39720961       0.75433937       0.73119868 
           0.69257196       0.72660194       0.80730159 
           0.70100763       0.71729688       0.73553035 
           0.60862254       0.78931550       0.76493954 
           0.58945884       0.48592364       0.77090060 
           0.69053141       0.54191020       0.73967310 
           0.68014155       0.54276754       0.81158600 
           0.56552203       0.62780494       0.70547411 
   
  
  
           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 
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         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 
  
 
 
  
          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 
  
 
 
  
   Si(CH3)3-DMA awat from TiO2 surface sing
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
     1068
       -1
       -1
      1779.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         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
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
       200
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           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
   
  
  
       70
       70
      126
      140
      140
      252
    F  
  
  
      800
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      800
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.45000000      0.73000000      1.11000000      0.75000000      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  
        47.88000000     16.00000000     28.08500000     14.00100000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      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
        11.85249877
         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
      200
        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
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       240 
         6 
  
   ion
   element
   atomtype
   
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    Ti   1
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    O    2
    Si   3
    N    4
    C    5
    C    5
    C    5
    C    5
    C    5
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
    H    6
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      72Ti     47.88000000     12.00000000  PAW_PBE Ti_sv 26Sep2005               
     145O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       1N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
       5C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      16H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          13.83534000       0.00000000       0.00000000 
           0.00000000      13.83534000       0.00000000 
           0.00000000       0.00000000      24.76796000 
   
      4740.99950739 
   
           0.07227867       0.00000000       0.00000000 
           0.00000000       0.07227867       0.00000000 
           0.00000000       0.00000000       0.04037474 
   
  
  
          0.00580723       0.16666666       0.56738005 
          0.17247390       0.33333333       0.27042483 
          0.00580723       0.16666666       0.44859796 
          0.17247390       0.33333333       0.38920692 
          0.00580723       0.16666666       0.32981588 
          0.17247390       0.33333333       0.50798901 
          0.00580723       0.16666666       0.21103379 
          0.17247390       0.33333333       0.62677110 
          0.00580723       0.50000000       0.56738005 
          0.17247390       0.66666666       0.27042483 
          0.00580723       0.50000000       0.44859796 
          0.17247390       0.66666666       0.38920692 
          0.00580723       0.50000000       0.32981588 
          0.17247390       0.66666666       0.50798901 
          0.00580723       0.50000000       0.21103379 
          0.17247390       0.66666666       0.62677110 
          0.00580723       0.83333333       0.56738005 
          0.17247390       0.00000000       0.27042483 
          0.00580723       0.83333333       0.44859796 
          0.17247390       0.00000000       0.38920692 
          0.00580723       0.83333333       0.32981588 
          0.17247390       0.00000000       0.50798901 
          0.00580723       0.83333333       0.21103379 
          0.17247390       0.00000000       0.62677110 
          0.33914056       0.16666666       0.56738005 
          0.50580723       0.33333333       0.27042483 
          0.33914056       0.16666666       0.44859796 
          0.50580723       0.33333333       0.38920692 
          0.33914056       0.16666666       0.32981588 
          0.50580723       0.33333333       0.50798901 
          0.33914056       0.16666666       0.21103379 
          0.50580723       0.33333333       0.62677110 
          0.33914056       0.50000000       0.56738005 
          0.50580723       0.66666666       0.27042483 
          0.33914056       0.50000000       0.44859796 
          0.50580723       0.66666666       0.38920692 
          0.33914056       0.50000000       0.32981588 
          0.50580723       0.66666666       0.50798901 
          0.33914056       0.50000000       0.21103379 
          0.50580723       0.66666666       0.62677110 
          0.33914056       0.83333333       0.56738005 
          0.50580723       0.00000000       0.27042483 
          0.33914056       0.83333333       0.44859796 
          0.50580723       0.00000000       0.38920692 
          0.33914056       0.83333333       0.32981588 
          0.50580723       0.00000000       0.50798901 
          0.33914056       0.83333333       0.21103379 
          0.50580723       0.00000000       0.62677110 
          0.67247390       0.16666666       0.56738005 
          0.83914056       0.33333333       0.27042483 
          0.67247390       0.16666666       0.44859796 
          0.83914056       0.33333333       0.38920692 
          0.67247390       0.16666666       0.32981588 
          0.83914056       0.33333333       0.50798901 
          0.67247390       0.16666666       0.21103379 
          0.83914056       0.33333333       0.62677110 
          0.67247390       0.50000000       0.56738005 
          0.83914056       0.66666666       0.27042483 
          0.67247390       0.50000000       0.44859796 
          0.83914056       0.66666666       0.38920692 
          0.67247390       0.50000000       0.32981588 
          0.83914056       0.66666666       0.50798901 
          0.67247390       0.50000000       0.21103379 
          0.83914056       0.66666666       0.62677110 
          0.67247390       0.83333333       0.56738005 
          0.83914056       0.00000000       0.27042483 
          0.67247390       0.83333333       0.44859796 
          0.83914056       0.00000000       0.38920692 
          0.67247390       0.83333333       0.32981588 
          0.83914056       0.00000000       0.50798901 
          0.67247390       0.83333333       0.21103379 
          0.83914056       0.00000000       0.62677110 
          0.09984056       0.26070000       0.56738005 
          0.26650723       0.23930000       0.27042483 
          0.07844056       0.09403333       0.27042483 
          0.24510723       0.07263333       0.56738005 
          0.09984056       0.26070000       0.44859796 
          0.26650723       0.23930000       0.38920692 
          0.07844056       0.09403333       0.38920692 
          0.24510723       0.07263333       0.44859796 
          0.09984056       0.26070000       0.32981588 
          0.26650723       0.23930000       0.50798901 
          0.07844056       0.09403333       0.50798901 
          0.24510723       0.07263333       0.32981588 
          0.09984056       0.26070000       0.21103379 
          0.26650723       0.23930000       0.62677110 
          0.07844056       0.09403333       0.62677110 
          0.24510723       0.07263333       0.21103379 
          0.09984056       0.59403333       0.56738005 
          0.26650723       0.57263333       0.27042483 
          0.07844056       0.42736666       0.27042483 
          0.24510723       0.40596666       0.56738005 
          0.09984056       0.59403333       0.44859796 
          0.26650723       0.57263333       0.38920692 
          0.07844056       0.42736666       0.38920692 
          0.24510723       0.40596666       0.44859796 
          0.09984056       0.59403333       0.32981588 
          0.26650723       0.57263333       0.50798901 
          0.07844056       0.42736666       0.50798901 
          0.24510723       0.40596666       0.32981588 
          0.09984056       0.59403333       0.21103379 
          0.26650723       0.57263333       0.62677110 
          0.07844056       0.42736666       0.62677110 
          0.24510723       0.40596666       0.21103379 
          0.09984056       0.92736666       0.56738005 
          0.26650723       0.90596666       0.27042483 
          0.07844056       0.76070000       0.27042483 
          0.24510723       0.73930000       0.56738005 
          0.09984056       0.92736666       0.44859796 
          0.26650723       0.90596666       0.38920692 
          0.07844056       0.76070000       0.38920692 
          0.24510723       0.73930000       0.44859796 
          0.09984056       0.92736666       0.32981588 
          0.26650723       0.90596666       0.50798901 
          0.07844056       0.76070000       0.50798901 
          0.24510723       0.73930000       0.32981588 
          0.09984056       0.92736666       0.21103379 
          0.26650723       0.90596666       0.62677110 
          0.07844056       0.76070000       0.62677110 
          0.24510723       0.73930000       0.21103379 
          0.43317390       0.26070000       0.56738005 
          0.59984056       0.23930000       0.27042483 
          0.41177390       0.09403333       0.27042483 
          0.57844056       0.07263333       0.56738005 
          0.43317390       0.26070000       0.44859796 
          0.59984056       0.23930000       0.38920692 
          0.41177390       0.09403333       0.38920692 
          0.57844056       0.07263333       0.44859796 
          0.43317390       0.26070000       0.32981588 
          0.59984056       0.23930000       0.50798901 
          0.41177390       0.09403333       0.50798901 
          0.57844056       0.07263333       0.32981588 
          0.43317390       0.26070000       0.21103379 
          0.59984056       0.23930000       0.62677110 
          0.41177390       0.09403333       0.62677110 
          0.57844056       0.07263333       0.21103379 
          0.43317390       0.59403333       0.56738005 
          0.59984056       0.57263333       0.27042483 
          0.41177390       0.42736666       0.27042483 
          0.57844056       0.40596666       0.56738005 
          0.43317390       0.59403333       0.44859796 
          0.59984056       0.57263333       0.38920692 
          0.41177390       0.42736666       0.38920692 
          0.57844056       0.40596666       0.44859796 
          0.43317390       0.59403333       0.32981588 
          0.59984056       0.57263333       0.50798901 
          0.41177390       0.42736666       0.50798901 
          0.57844056       0.40596666       0.32981588 
          0.43317390       0.59403333       0.21103379 
          0.59984056       0.57263333       0.62677110 
          0.41177390       0.42736666       0.62677110 
          0.57844056       0.40596666       0.21103379 
          0.43317390       0.92736666       0.56738005 
          0.59984056       0.90596666       0.27042483 
          0.41177390       0.76070000       0.27042483 
          0.57844056       0.73930000       0.56738005 
          0.43317390       0.92736666       0.44859796 
          0.59984056       0.90596666       0.38920692 
          0.41177390       0.76070000       0.38920692 
          0.57844056       0.73930000       0.44859796 
          0.43317390       0.92736666       0.32981588 
          0.59984056       0.90596666       0.50798901 
          0.41177390       0.76070000       0.50798901 
          0.57844056       0.73930000       0.32981588 
          0.43317390       0.92736666       0.21103379 
          0.59984056       0.90596666       0.62677110 
          0.41177390       0.76070000       0.62677110 
          0.57844056       0.73930000       0.21103379 
          0.76650723       0.26070000       0.56738005 
          0.93317390       0.23930000       0.27042483 
          0.74510723       0.09403333       0.27042483 
          0.91177390       0.07263333       0.56738005 
          0.76650723       0.26070000       0.44859796 
          0.93317390       0.23930000       0.38920692 
          0.74510723       0.09403333       0.38920692 
          0.91177390       0.07263333       0.44859796 
          0.76650723       0.26070000       0.32981588 
          0.93317390       0.23930000       0.50798901 
          0.74510723       0.09403333       0.50798901 
          0.91177390       0.07263333       0.32981588 
          0.76650723       0.26070000       0.21103379 
          0.93317390       0.23930000       0.62677110 
          0.74510723       0.09403333       0.62677110 
          0.91177390       0.07263333       0.21103379 
          0.76650723       0.59403333       0.56738005 
          0.93317390       0.57263333       0.27042483 
          0.74510723       0.42736666       0.27042483 
          0.91177390       0.40596666       0.56738005 
          0.76650723       0.59403333       0.44859796 
          0.93317390       0.57263333       0.38920692 
          0.74510723       0.42736666       0.38920692 
          0.91177390       0.40596666       0.44859796 
          0.76650723       0.59403333       0.32981588 
          0.93317390       0.57263333       0.50798901 
          0.74510723       0.42736666       0.50798901 
          0.91177390       0.40596666       0.32981588 
          0.76650723       0.59403333       0.21103379 
          0.93317390       0.57263333       0.62677110 
          0.74510723       0.42736666       0.62677110 
          0.91177390       0.40596666       0.21103379 
          0.76650723       0.92736666       0.56738005 
          0.93317390       0.90596666       0.27042483 
          0.74510723       0.76070000       0.27042483 
          0.91177390       0.73930000       0.56738005 
          0.76650723       0.92736666       0.44859796 
          0.93317390       0.90596666       0.38920692 
          0.74510723       0.76070000       0.38920692 
          0.91177390       0.73930000       0.44859796 
          0.76650723       0.92736666       0.32981588 
          0.93317390       0.90596666       0.50798901 
          0.74510723       0.76070000       0.50798901 
          0.91177390       0.73930000       0.32981588 
          0.76650723       0.92736666       0.21103379 
          0.93317390       0.90596666       0.62677110 
          0.74510723       0.76070000       0.62677110 
          0.91177390       0.73930000       0.21103379 
          0.49810031       0.63240228       0.71426173 
          0.47101702       0.64810874       0.80105728 
          0.58471134       0.63856593       0.76887626 
          0.39811838       0.53782726       0.78360670 
          0.48460421       0.65667056       0.87697358 
          0.40838253       0.75932763       0.77512923 
          0.64949285       0.72170746       0.76951616 
          0.63851551       0.54821948       0.77332085 
          0.39330507       0.52940602       0.73949540 
          0.42804314       0.47101291       0.80095667 
          0.32432967       0.54584679       0.79975378 
          0.52089186       0.59232119       0.89356754 
          0.52721323       0.72043555       0.88887055 
          0.41353171       0.66247845       0.89678554 
          0.33702388       0.76584370       0.79458683 
          0.44810738       0.82638751       0.78401046 
          0.39720961       0.75433937       0.73119868 
          0.69257196       0.72660194       0.80730159 
          0.70100763       0.71729688       0.73553035 
          0.60862254       0.78931550       0.76493954 
          0.58945884       0.48592364       0.77090060 
          0.69053141       0.54191020       0.73967310 
          0.68014155       0.54276754       0.81158600 
          0.56552203       0.62780494       0.70547411 
  
  
     T  T  T 
     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 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     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 
     T  T  T 
     T  T  T 
     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 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     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 
     T  T  T 
     T  T  T 
     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 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     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 
     T  T  T 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     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 
     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 
     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 
     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 
     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 
     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 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
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     F  F  F 
     F  F  F 
     T  T  T 
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     F  F  F 
     T  T  T 
     F  F  F 
     F  F  F 
     T  T  T 
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     F  F  F 
     F  F  F 
     T  T  T 
     F  F  F 
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     F  F  F 
     F  F  F 
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     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
      13.13   13.14
      13.79   13.80
   
       3562.86108064 
     643700.71518186 
    -804636.80232058 
       8571.38728951 
     142168.17908458 
    -141005.46113447 
          0.03349448 
      -6064.48456576 
     178322.42096012 
      24618.84907038 
      24618.81557590 
      24618.83790556 
   
  
  
      14.23   14.24
      14.23   14.24
   
       2267.11410440 
       2267.07534016 
       2267.10118299 
   
  
  
      14.68   14.68
      14.68   14.68
   
      -2168.76567089 
      -2168.70925193 
      -2168.74686457 
   
  
  
      16.79   16.80
      16.79   16.80
   
      -2600.63085596 
      -2600.57443700 
      -2600.61204964 
   
  
  
      18.26   18.26
      18.55   18.56
   
      -2660.42039651 
      -2660.36397755 
      -2660.40159019 
   
  
  
      16.64   16.65
      17.59   17.60
   
      -2035.79974982 
      -2035.53629961 
      -2035.71193308