vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 03 15 
  21:41:51 
 
 
  Structure opt. KC3P, 33%Si 6%C 61%, density 2.24
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
     200
       2
       2
        0.00001000
       -0.02000000
     800
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           14.72700000       0.00000000       0.00000000 
            0.00000000      14.72700000       0.00000000 
            0.00000000       0.00000000      14.72700000 
    
       3194.05845858 
    
            0.06790249       0.00000000       0.00000000 
            0.00000000       0.06790249       0.00000000 
            0.00000000       0.00000000       0.06790249 
    
   
   
           0.11391150       0.09896156       0.01021092 
           0.28474823       0.05685983       0.37037594 
           0.06881412       0.28205159       0.12842485 
           0.22579002       0.21953644       0.24429590 
           0.12906803       0.09169790       0.51141721 
           0.27322581       0.04568107       0.89053272 
           0.06094965       0.27693347       0.62960721 
           0.22071782       0.21315034       0.75991004 
           0.12215263       0.45137168       0.99697382 
           0.28898645       0.40003204       0.35748484 
           0.05790270       0.60707672       0.12154549 
           0.22066793       0.55783081       0.23668868 
           0.10693559       0.44289577       0.49141212 
           0.29371008       0.40019336       0.86200764 
           0.04807465       0.60523528       0.61410849 
           0.21104920       0.55646166       0.73817294 
           0.10908167       0.76956622       0.99741680 
           0.28104496       0.72244118       0.36528147 
           0.03400788       0.93100419       0.13285618 
           0.22143293       0.88226952       0.24837672 
           0.11424099       0.76657304       0.49514872 
           0.27761780       0.72073494       0.86304269 
           0.06118285       0.93323258       0.63586726 
           0.23309510       0.87798819       0.74749056 
           0.45178720       0.10707999       0.01262803 
           0.60880283       0.05503525       0.38087145 
           0.40229284       0.29030455       0.12544278 
           0.55567599       0.22768245       0.25210522 
           0.45619512       0.11188527       0.50235695 
           0.60540467       0.04695490       0.88600463 
           0.39575718       0.28004922       0.62589104 
           0.55290780       0.22319023       0.76275818 
           0.44730402       0.45674200       0.98434596 
           0.62414937       0.39594129       0.37220107 
           0.38871284       0.61363116       0.11102819 
           0.55046378       0.56459341       0.24754616 
           0.43519064       0.44704858       0.49050094 
           0.63063211       0.39524094       0.87466455 
           0.38483449       0.61012069       0.61825421 
           0.54651474       0.55653685       0.74908002 
           0.44643758       0.77533944       0.00013534 
           0.60844024       0.72243246       0.37306506 
           0.37173631       0.94283304       0.12761457 
           0.55322139       0.88751157       0.24995753 
           0.44876317       0.77445349       0.50316856 
           0.60609002       0.71864610       0.87047455 
           0.37993725       0.94736213       0.62488770 
           0.56403619       0.88557694       0.74052935 
           0.78252491       0.10848489       0.00900810 
           0.94911312       0.04465187       0.38627020 
           0.73753365       0.26775012       0.12955314 
           0.89648063       0.22085882       0.25485519 
           0.79016755       0.12325123       0.50224318 
           0.93511312       0.04630654       0.88789617 
           0.72216185       0.28531812       0.63407362 
           0.88338245       0.23595681       0.76500564 
           0.78495896       0.45052196       0.00512169 
           0.94718517       0.38797885       0.38329965 
           0.72467077       0.61421673       0.12463762 
           0.88625026       0.55916743       0.25518479 
           0.76522874       0.45422960       0.49826668 
           0.96287019       0.40236357       0.87800235 
           0.71548858       0.61486294       0.62120027 
           0.88151902       0.56603244       0.74574915 
           0.77806682       0.77376182       0.99380859 
           0.94406348       0.71764064       0.37785443 
           0.70116872       0.93627060       0.12178959 
           0.87072961       0.88483631       0.25784089 
           0.78491900       0.77106227       0.50092137 
           0.94352642       0.72526604       0.86546089 
           0.72200452       0.93913177       0.61461298 
           0.90027085       0.89105865       0.74777002 
           0.07370740       0.05088418       0.12343817 
           0.24398637       0.09882259       0.25747399 
           0.10940467       0.22532408       0.01778173 
           0.25351007       0.27880855       0.35767703 
           0.27978925       0.25559136       0.12718359 
           0.10614822       0.22746646       0.23284936 
           0.24404666       0.11433053       0.47448802 
           0.13326732       0.03813154       0.62543606 
           0.08245993       0.21024728       0.51578911 
           0.26848487       0.27467652       0.86603979 
           0.28623228       0.21154926       0.64113985 
           0.10488747       0.24656450       0.74361075 
           0.23130526       0.06286210       0.00586703 
           0.05882372       0.06845204       0.89120922 
           0.11603590       0.39929642       0.11939399 
           0.28590774       0.45095233       0.24175322 
           0.05238240       0.55702652       0.00342184 
           0.21348013       0.61449466       0.35506226 
           0.26665372       0.63645733       0.14458368 
           0.10641717       0.52425557       0.20193715 
           0.06387479       0.36235365       0.40955225 
           0.10061683       0.39840121       0.61246403 
           0.27505081       0.44738965       0.74371529 
           0.03517457       0.54772422       0.49707368 
           0.20813254       0.61329689       0.85610959 
           0.26135354       0.63454919       0.64654894 
           0.09301078       0.52520898       0.70140357 
           0.24358073       0.47531977       0.96294393 
           0.08140316       0.38255613       0.90385191 
           0.13156005       0.71071156       0.11063861 
           0.28531092       0.77324043       0.24773108 
           0.03136798       0.87148909       0.01520040 
           0.25250334       0.93514022       0.36800026 
           0.25291741       0.94916504       0.14993714 
           0.09375717       0.86059275       0.23206637 
           0.06370912       0.69057208       0.40364245 
           0.13037046       0.70240813       0.60323492 
           0.28644680       0.76709505       0.74317757 
           0.04266847       0.87068705       0.51937811 
           0.27663005       0.92182901       0.86565405 
           0.26219759       0.94880209       0.64976739 
           0.10731593       0.86063592       0.73485684 
           0.05633482       0.68702715       0.91380505 
           0.39603125       0.06613981       0.11980088 
           0.53792146       0.10488254       0.27924988 
           0.47735581       0.23047357       0.03450793 
           0.61381901       0.27145193       0.35634745 
           0.61243806       0.24651956       0.13039368 
           0.44414400       0.27874298       0.24515847 
           0.56904611       0.07597139       0.49947085 
           0.40895820       0.07347274       0.38089611 
           0.40091843       0.06983646       0.61001451 
           0.46560083       0.23666647       0.52234437 
           0.60753811       0.27134224       0.86894949 
           0.61762460       0.21599176       0.64739731 
           0.45061210       0.28880057       0.74229616 
           0.55982474       0.04493937       0.00332563 
           0.38891923       0.09601809       0.89300536 
           0.40123821       0.41207086       0.09813558 
           0.61605150       0.45839562       0.25682251 
           0.39939005       0.57293209       0.98680029 
           0.53672084       0.61743798       0.36499415 
           0.60664108       0.64876990       0.16350182 
           0.56460387       0.44333431       0.48817498 
           0.40580757       0.39253063       0.38471628 
           0.37070595       0.39714490       0.59468134 
           0.61522698       0.44882992       0.75531887 
           0.39771366       0.56637583       0.49444950 
           0.54157443       0.61058617       0.86844344 
           0.59385430       0.63740431       0.65765278 
           0.42925874       0.52713290       0.70845854 
           0.57453533       0.46055240       0.97810869 
           0.41311312       0.39775503       0.88027155 
           0.45016538       0.72124765       0.11567265 
           0.60392988       0.77314263       0.25083002 
           0.38542537       0.88690848       0.00796664 
           0.59871712       0.93211238       0.36501171 
           0.58570418       0.95074582       0.14919766 
           0.42530086       0.88052594       0.23741979 
           0.56587098       0.80131201       0.46497255 
           0.39876958       0.69390924       0.41127310 
           0.44869660       0.71939447       0.62073505 
           0.59452645       0.76369904       0.74643411 
           0.38980136       0.88574371       0.50852744 
           0.62492240       0.92978547       0.84739898 
           0.60077505       0.93677695       0.63144025 
           0.43651555       0.89721228       0.73841058 
           0.56319874       0.80048862       0.96057028 
           0.39518663       0.69284973       0.91057446 
           0.73400181       0.05956521       0.11834945 
           0.95426653       0.10549562       0.26714858 
           0.79510337       0.22756801       0.02699525 
           0.89497540       0.27668350       0.37128309 
           0.94205904       0.28878234       0.14673021 
           0.77796366       0.20444213       0.23200267 
           0.91237345       0.11244431       0.48544895 
           0.73210351       0.09233851       0.38190992 
           0.75164684       0.06325284       0.61366237 
           0.78867102       0.24679866       0.52965006 
           0.92983467       0.28258701       0.87357591 
           0.93620643       0.26663119       0.64538828 
           0.77484507       0.28853556       0.75271779 
           0.89569639       0.06471826       0.00242243 
           0.71977957       0.10098480       0.89116580 
           0.76242513       0.39364898       0.12769357 
           0.94810307       0.44913666       0.26520073 
           0.72156991       0.56010307       0.00806886 
           0.87927814       0.61063660       0.37191535 
           0.94129901       0.64122378       0.16710125 
           0.76968030       0.53272291       0.21354698 
           0.89530567       0.45169923       0.49428338 
           0.73955331       0.40096015       0.39330868 
           0.69863736       0.40354144       0.60368518 
           0.95308636       0.45866652       0.75833961 
           0.72499198       0.57200632       0.49901409 
           0.86908521       0.62411317       0.85777579 
           0.93423004       0.64658653       0.65757856 
           0.76640699       0.53194073       0.70430491 
           0.91054052       0.47114496       0.98227780 
           0.75044273       0.38731009       0.90191568 
           0.79626594       0.71838458       0.11105425 
           0.93586469       0.77508812       0.26166969 
           0.70563083       0.87974945       0.00449924 
           0.87380070       0.94043661       0.37594330 
           0.91589706       0.95651117       0.16776307 
           0.74983475       0.86250104       0.22218856 
           0.90496542       0.78792763       0.47343906 
           0.73007633       0.69173012       0.40818262 
           0.77563542       0.72384358       0.62126214 
           0.95676168       0.77770915       0.74608130 
           0.73923579       0.88679626       0.49858412 
           0.92263931       0.92694566       0.86756985 
           0.94997844       0.97195569       0.66894766 
           0.77405324       0.87429140       0.71972382 
           0.72792913       0.69201546       0.90382499 
           0.06968744       0.00901456       0.42143990 
           0.19469975       0.09562008       0.80019110 
           0.22946667       0.47802183       0.45340697 
           0.22497072       0.80805575       0.44730892 
           0.22042848       0.81095660       0.94101980 
           0.52014852       0.10422061       0.80067805 
           0.43876326       0.52684000       0.19427715 
           0.86030967       0.10734130       0.79107383 
           0.88911837       0.81269873       0.94558904 
           0.06586353       0.94259906       0.45221396 
           0.12769298       0.09860922       0.83010769 
           0.22578555       0.54614676       0.42623043 
           0.21059976       0.86810133       0.41014639 
           0.20325153       0.87006663       0.90010583 
           0.45679296       0.10875876       0.83353125 
           0.45251253       0.46481136       0.15731201 
           0.79010426       0.10314672       0.81478614 
           0.87393645       0.87029926       0.90833241 
           0.11198193       0.00538323       0.36186057 
           0.19199586       0.05012866       0.74266644 
           0.27311319       0.47893747       0.51261854 
           0.27174821       0.82408798       0.50194680 
           0.26793468       0.83168806       0.99400382 
           0.51320459       0.06095900       0.74199904 
           0.38984440       0.51212473       0.24747851 
           0.86547726       0.06809998       0.72943555 
           0.93609158       0.83000245       0.99962918 
   
  
  
           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 
  
 
 
  
          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 
  
 
 
  
   Structure opt. KC3P, 33%Si 6%C 61%, dens
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
      696
       -1
       -1
      1152.00000000
        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  
   
   
         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
     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
   
  
  
       72
       72
       72
      144
      144
      144
    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
         1.11000000      0.73000000      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  
        28.08500000     16.00000000     12.01100000      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
         8.18989348
         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  
  
 
 
       234 
         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
    Si   1
    Si   1
    Si   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
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    3
    C    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
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      72Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
     135O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       9C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      18H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          14.72700000       0.00000000       0.00000000 
           0.00000000      14.72700000       0.00000000 
           0.00000000       0.00000000      14.72700000 
   
      3194.05845858 
   
           0.06790249       0.00000000       0.00000000 
           0.00000000       0.06790249       0.00000000 
           0.00000000       0.00000000       0.06790249 
   
  
  
          0.11391150       0.09896156       0.01021092 
          0.28474823       0.05685983       0.37037594 
          0.06881412       0.28205159       0.12842485 
          0.22579002       0.21953644       0.24429590 
          0.12906803       0.09169790       0.51141721 
          0.27322581       0.04568107       0.89053272 
          0.06094965       0.27693347       0.62960721 
          0.22071782       0.21315034       0.75991004 
          0.12215263       0.45137168       0.99697382 
          0.28898645       0.40003204       0.35748484 
          0.05790270       0.60707672       0.12154549 
          0.22066793       0.55783081       0.23668868 
          0.10693559       0.44289577       0.49141212 
          0.29371008       0.40019336       0.86200764 
          0.04807465       0.60523528       0.61410849 
          0.21104920       0.55646166       0.73817294 
          0.10908167       0.76956622       0.99741680 
          0.28104496       0.72244118       0.36528147 
          0.03400788       0.93100419       0.13285618 
          0.22143293       0.88226952       0.24837672 
          0.11424099       0.76657304       0.49514872 
          0.27761780       0.72073494       0.86304269 
          0.06118285       0.93323258       0.63586726 
          0.23309510       0.87798819       0.74749056 
          0.45178720       0.10707999       0.01262803 
          0.60880283       0.05503525       0.38087145 
          0.40229284       0.29030455       0.12544278 
          0.55567599       0.22768245       0.25210522 
          0.45619512       0.11188527       0.50235695 
          0.60540467       0.04695490       0.88600463 
          0.39575718       0.28004922       0.62589104 
          0.55290780       0.22319023       0.76275818 
          0.44730402       0.45674200       0.98434596 
          0.62414937       0.39594129       0.37220107 
          0.38871284       0.61363116       0.11102819 
          0.55046378       0.56459341       0.24754616 
          0.43519064       0.44704858       0.49050094 
          0.63063211       0.39524094       0.87466455 
          0.38483449       0.61012069       0.61825421 
          0.54651474       0.55653685       0.74908002 
          0.44643758       0.77533944       0.00013534 
          0.60844024       0.72243246       0.37306506 
          0.37173631       0.94283304       0.12761457 
          0.55322139       0.88751157       0.24995753 
          0.44876317       0.77445349       0.50316856 
          0.60609002       0.71864610       0.87047455 
          0.37993725       0.94736213       0.62488770 
          0.56403619       0.88557694       0.74052935 
          0.78252491       0.10848489       0.00900810 
          0.94911312       0.04465187       0.38627020 
          0.73753365       0.26775012       0.12955314 
          0.89648063       0.22085882       0.25485519 
          0.79016755       0.12325123       0.50224318 
          0.93511312       0.04630654       0.88789617 
          0.72216185       0.28531812       0.63407362 
          0.88338245       0.23595681       0.76500564 
          0.78495896       0.45052196       0.00512169 
          0.94718517       0.38797885       0.38329965 
          0.72467077       0.61421673       0.12463762 
          0.88625026       0.55916743       0.25518479 
          0.76522874       0.45422960       0.49826668 
          0.96287019       0.40236357       0.87800235 
          0.71548858       0.61486294       0.62120027 
          0.88151902       0.56603244       0.74574915 
          0.77806682       0.77376182       0.99380859 
          0.94406348       0.71764064       0.37785443 
          0.70116872       0.93627060       0.12178959 
          0.87072961       0.88483631       0.25784089 
          0.78491900       0.77106227       0.50092137 
          0.94352642       0.72526604       0.86546089 
          0.72200452       0.93913177       0.61461298 
          0.90027085       0.89105865       0.74777002 
          0.07370740       0.05088418       0.12343817 
          0.24398637       0.09882259       0.25747399 
          0.10940467       0.22532408       0.01778173 
          0.25351007       0.27880855       0.35767703 
          0.27978925       0.25559136       0.12718359 
          0.10614822       0.22746646       0.23284936 
          0.24404666       0.11433053       0.47448802 
          0.13326732       0.03813154       0.62543606 
          0.08245993       0.21024728       0.51578911 
          0.26848487       0.27467652       0.86603979 
          0.28623228       0.21154926       0.64113985 
          0.10488747       0.24656450       0.74361075 
          0.23130526       0.06286210       0.00586703 
          0.05882372       0.06845204       0.89120922 
          0.11603590       0.39929642       0.11939399 
          0.28590774       0.45095233       0.24175322 
          0.05238240       0.55702652       0.00342184 
          0.21348013       0.61449466       0.35506226 
          0.26665372       0.63645733       0.14458368 
          0.10641717       0.52425557       0.20193715 
          0.06387479       0.36235365       0.40955225 
          0.10061683       0.39840121       0.61246403 
          0.27505081       0.44738965       0.74371529 
          0.03517457       0.54772422       0.49707368 
          0.20813254       0.61329689       0.85610959 
          0.26135354       0.63454919       0.64654894 
          0.09301078       0.52520898       0.70140357 
          0.24358073       0.47531977       0.96294393 
          0.08140316       0.38255613       0.90385191 
          0.13156005       0.71071156       0.11063861 
          0.28531092       0.77324043       0.24773108 
          0.03136798       0.87148909       0.01520040 
          0.25250334       0.93514022       0.36800026 
          0.25291741       0.94916504       0.14993714 
          0.09375717       0.86059275       0.23206637 
          0.06370912       0.69057208       0.40364245 
          0.13037046       0.70240813       0.60323492 
          0.28644680       0.76709505       0.74317757 
          0.04266847       0.87068705       0.51937811 
          0.27663005       0.92182901       0.86565405 
          0.26219759       0.94880209       0.64976739 
          0.10731593       0.86063592       0.73485684 
          0.05633482       0.68702715       0.91380505 
          0.39603125       0.06613981       0.11980088 
          0.53792146       0.10488254       0.27924988 
          0.47735581       0.23047357       0.03450793 
          0.61381901       0.27145193       0.35634745 
          0.61243806       0.24651956       0.13039368 
          0.44414400       0.27874298       0.24515847 
          0.56904611       0.07597139       0.49947085 
          0.40895820       0.07347274       0.38089611 
          0.40091843       0.06983646       0.61001451 
          0.46560083       0.23666647       0.52234437 
          0.60753811       0.27134224       0.86894949 
          0.61762460       0.21599176       0.64739731 
          0.45061210       0.28880057       0.74229616 
          0.55982474       0.04493937       0.00332563 
          0.38891923       0.09601809       0.89300536 
          0.40123821       0.41207086       0.09813558 
          0.61605150       0.45839562       0.25682251 
          0.39939005       0.57293209       0.98680029 
          0.53672084       0.61743798       0.36499415 
          0.60664108       0.64876990       0.16350182 
          0.56460387       0.44333431       0.48817498 
          0.40580757       0.39253063       0.38471628 
          0.37070595       0.39714490       0.59468134 
          0.61522698       0.44882992       0.75531887 
          0.39771366       0.56637583       0.49444950 
          0.54157443       0.61058617       0.86844344 
          0.59385430       0.63740431       0.65765278 
          0.42925874       0.52713290       0.70845854 
          0.57453533       0.46055240       0.97810869 
          0.41311312       0.39775503       0.88027155 
          0.45016538       0.72124765       0.11567265 
          0.60392988       0.77314263       0.25083002 
          0.38542537       0.88690848       0.00796664 
          0.59871712       0.93211238       0.36501171 
          0.58570418       0.95074582       0.14919766 
          0.42530086       0.88052594       0.23741979 
          0.56587098       0.80131201       0.46497255 
          0.39876958       0.69390924       0.41127310 
          0.44869660       0.71939447       0.62073505 
          0.59452645       0.76369904       0.74643411 
          0.38980136       0.88574371       0.50852744 
          0.62492240       0.92978547       0.84739898 
          0.60077505       0.93677695       0.63144025 
          0.43651555       0.89721228       0.73841058 
          0.56319874       0.80048862       0.96057028 
          0.39518663       0.69284973       0.91057446 
          0.73400181       0.05956521       0.11834945 
          0.95426653       0.10549562       0.26714858 
          0.79510337       0.22756801       0.02699525 
          0.89497540       0.27668350       0.37128309 
          0.94205904       0.28878234       0.14673021 
          0.77796366       0.20444213       0.23200267 
          0.91237345       0.11244431       0.48544895 
          0.73210351       0.09233851       0.38190992 
          0.75164684       0.06325284       0.61366237 
          0.78867102       0.24679866       0.52965006 
          0.92983467       0.28258701       0.87357591 
          0.93620643       0.26663119       0.64538828 
          0.77484507       0.28853556       0.75271779 
          0.89569639       0.06471826       0.00242243 
          0.71977957       0.10098480       0.89116580 
          0.76242513       0.39364898       0.12769357 
          0.94810307       0.44913666       0.26520073 
          0.72156991       0.56010307       0.00806886 
          0.87927814       0.61063660       0.37191535 
          0.94129901       0.64122378       0.16710125 
          0.76968030       0.53272291       0.21354698 
          0.89530567       0.45169923       0.49428338 
          0.73955331       0.40096015       0.39330868 
          0.69863736       0.40354144       0.60368518 
          0.95308636       0.45866652       0.75833961 
          0.72499198       0.57200632       0.49901409 
          0.86908521       0.62411317       0.85777579 
          0.93423004       0.64658653       0.65757856 
          0.76640699       0.53194073       0.70430491 
          0.91054052       0.47114496       0.98227780 
          0.75044273       0.38731009       0.90191568 
          0.79626594       0.71838458       0.11105425 
          0.93586469       0.77508812       0.26166969 
          0.70563083       0.87974945       0.00449924 
          0.87380070       0.94043661       0.37594330 
          0.91589706       0.95651117       0.16776307 
          0.74983475       0.86250104       0.22218856 
          0.90496542       0.78792763       0.47343906 
          0.73007633       0.69173012       0.40818262 
          0.77563542       0.72384358       0.62126214 
          0.95676168       0.77770915       0.74608130 
          0.73923579       0.88679626       0.49858412 
          0.92263931       0.92694566       0.86756985 
          0.94997844       0.97195569       0.66894766 
          0.77405324       0.87429140       0.71972382 
          0.72792913       0.69201546       0.90382499 
          0.06968744       0.00901456       0.42143990 
          0.19469975       0.09562008       0.80019110 
          0.22946667       0.47802183       0.45340697 
          0.22497072       0.80805575       0.44730892 
          0.22042848       0.81095660       0.94101980 
          0.52014852       0.10422061       0.80067805 
          0.43876326       0.52684000       0.19427715 
          0.86030967       0.10734130       0.79107383 
          0.88911837       0.81269873       0.94558904 
          0.06586353       0.94259906       0.45221396 
          0.12769298       0.09860922       0.83010769 
          0.22578555       0.54614676       0.42623043 
          0.21059976       0.86810133       0.41014639 
          0.20325153       0.87006663       0.90010583 
          0.45679296       0.10875876       0.83353125 
          0.45251253       0.46481136       0.15731201 
          0.79010426       0.10314672       0.81478614 
          0.87393645       0.87029926       0.90833241 
          0.11198193       0.00538323       0.36186057 
          0.19199586       0.05012866       0.74266644 
          0.27311319       0.47893747       0.51261854 
          0.27174821       0.82408798       0.50194680 
          0.26793468       0.83168806       0.99400382 
          0.51320459       0.06095900       0.74199904 
          0.38984440       0.51212473       0.24747851 
          0.86547726       0.06809998       0.72943555 
          0.93609158       0.83000245       0.99962918 
  
 
 
  
   
   
   
       1428.64599885 
     -45873.07956361 
     -20502.48280121 
       3185.12304531 
      54144.20386374 
     -53125.59256463 
         -0.02132873 
       -279.56553100 
      67325.02559606 
       6302.25671477 
       6302.27804350 
       6302.26382435 
   
  
  
   
   
   
      -1071.70832566 
      -1071.73519577 
      -1071.71728236 
   
  
  
   
   
   
      -1743.48813859 
      -1743.54599573 
      -1743.50742431 
   
  
  
   
   
   
      -1763.99895444 
      -1764.05830661 
      -1764.01873850 
   
  
  
   
   
   
      -1764.43429407 
      -1764.49369265 
      -1764.45409360 
   
  
  
   
   
   
      -1571.42036553 
      -1571.54653897 
      -1571.46242334 
   
  
  
   
   
   
      -1566.96659176 
      -1567.01548076 
      -1566.98288809 
   
  
  
   
   
   
      -1566.16638390 
      -1566.22205660 
      -1566.18494147 
   
  
  
   
   
   
      -1566.19635281 
      -1566.22538588 
      -1566.20603050 
   
  
  
   
   
   
      -1566.17563625 
      -1566.24335257 
      -1566.19820836 
   
  
  
   
   
   
      -1566.16667679 
      -1566.26338089 
      -1566.19891149 
   
  
  
   
   
   
      -1566.17163503 
      -1566.27811639 
      -1566.20712882 
   
  
  
   
   
   
      -1566.17100265 
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