vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2025 08 19 
  20:54:32 
 
 
  Response_PMDAPDA3_4Nmole_geo1438
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       6
       8
        0.00001000
       1
       2
      400.00000000
        0.77000000      0.32000000      0.75000000      0.73000000
  Auto
      -5
       1
   F  
   F  
   F  
       1
   T  
 
 
  
   
    
           16.90444933       0.00000000       0.00000000 
            0.00000000      16.90444933       0.00000000 
            0.00000000       0.00000000      16.90444933 
    
       4830.62232320 
    
            0.05915602       0.00000000       0.00000000 
            0.00000000       0.05915602       0.00000000 
            0.00000000       0.00000000       0.05915602 
    
   
   
           0.01324003       0.96852789       0.08041665 
           0.95692949       0.90808454       0.08843429 
           0.94048482       0.85373605       0.02864101 
           0.05940325       0.97679523       0.01279654 
           0.04419203       0.92147155       0.95361919 
           0.98640572       0.86263663       0.96072326 
           0.00968445       0.02015767       0.15167459 
           0.92013726       0.91548351       0.16774954 
           0.98729831       0.81421181       0.88709788 
           0.08319670       0.91313961       0.87528025 
           0.06955941       0.81685373       0.76259658 
           0.14940828       0.81892179       0.73998005 
           0.17180310       0.78865504       0.66659374 
           0.01243891       0.78446616       0.71186945 
           0.03596350       0.75391441       0.63887930 
           0.11536556       0.75589162       0.61599931 
           0.70356131       0.20028684       0.71137317 
           0.65884970       0.13090650       0.70460654 
           0.67224594       0.07574857       0.64492689 
           0.76391532       0.21992189       0.65858336 
           0.77682683       0.16530188       0.59813491 
           0.73272504       0.09545842       0.59258196 
           0.67135634       0.24724738       0.77825375 
           0.59565777       0.13210891       0.76606051 
           0.75896564       0.05124583       0.52140617 
           0.83126124       0.16932101       0.52848992 
           0.85345773       0.07820288       0.41116622 
           0.80520944       0.04455518       0.35289967 
           0.83786637       0.01673856       0.28306450 
           0.93458112       0.08741831       0.39736717 
           0.96775350       0.05853071       0.32738356 
           0.91971474       0.02127413       0.27104377 
           0.18844412       0.47308001       0.15432198 
           0.14232393       0.40514320       0.14164645 
           0.16479684       0.34550859       0.08916275 
           0.25942593       0.48645560       0.11466948 
           0.28274953       0.42597134       0.06367029 
           0.23722455       0.35772789       0.05142703 
           0.15135205       0.51980277       0.21989985 
           0.07319918       0.40805601       0.19732753 
           0.28272157       0.30312752       0.99896498 
           0.35950630       0.41630882       0.02145034 
           0.42083006       0.30620734       0.94223637 
           0.43980788       0.22611150       0.95206522 
           0.50261670       0.19263967       0.91016183 
           0.46580643       0.35305489       0.89081795 
           0.52782907       0.31954336       0.84853620 
           0.54625973       0.23908828       0.85715171 
           0.29449907       0.08418883       0.57397353 
           0.23399498       0.13356093       0.54623090 
           0.23707295       0.21568388       0.55124877 
           0.36389627       0.11461529       0.60708926 
           0.36761445       0.19710431       0.61127537 
           0.30572040       0.24566267       0.58515389 
           0.27135991       0.00039363       0.55710717 
           0.17183568       0.08388121       0.50909182 
           0.32786229       0.32969771       0.59853806 
           0.43264082       0.24945345       0.64013340 
           0.44530626       0.39711858       0.65988680 
           0.52678082       0.40695640       0.64825752 
           0.56400096       0.47464215       0.67789003 
           0.40199585       0.45512281       0.70025076 
           0.43954643       0.52256906       0.72922935 
           0.52091843       0.53241565       0.71837283 
           0.91764821       0.58009012       0.18965382 
           0.87362499       0.56420525       0.25806517 
           0.88087902       0.60807991       0.32721455 
           0.97015029       0.64368314       0.18516689 
           0.97842052       0.68701460       0.25507091 
           0.93624809       0.66883512       0.32390232 
           0.90125949       0.51597999       0.13123681 
           0.82503223       0.49288267       0.24429216 
           0.96533341       0.71977087       0.38942221 
           0.03282178       0.75409991       0.27358587 
           0.06752588       0.82729085       0.39920606 
           0.14900388       0.83521714       0.38573163 
           0.19223220       0.89156517       0.42747767 
           0.03016781       0.87476453       0.45595157 
           0.07378383       0.93089735       0.49769428 
           0.15463149       0.94028355       0.48278450 
           0.51552983       0.86068466       0.79858969 
           0.56897066       0.89049858       0.74242252 
           0.64951989       0.89924241       0.75809767 
           0.54001714       0.83608835       0.87362919 
           0.62042496       0.84607064       0.88925355 
           0.67299309       0.87790511       0.83399574 
           0.43462623       0.86500222       0.76318085 
           0.52328318       0.91392504       0.67108867 
           0.75095274       0.88774429       0.87694417 
           0.66931600       0.83113493       0.96314948 
           0.70008208       0.28304882       0.09487054 
           0.73294969       0.28194385       0.17890208 
           0.78924465       0.33436068       0.19849343 
           0.76822207       0.29906931       0.03669257 
           0.81652158       0.36967211       0.06181015 
           0.81894413       0.39048994       0.13940505 
           0.42643133       0.25697385       0.20801139 
           0.44246823       0.33815129       0.20605453 
           0.50816721       0.36818956       0.16817293 
           0.47508249       0.20243556       0.17112666 
           0.54447562       0.23115378       0.13510063 
           0.56029642       0.31326049       0.13446642 
           0.35354345       0.24432304       0.25581705 
           0.37910073       0.38069474       0.24889229 
           0.63264605       0.34259023       0.09529137 
           0.59763086       0.17297496       0.09558012 
           0.73490952       0.16005212       0.04373049 
           0.73901224       0.08056028       0.02251295 
           0.80719049       0.05497138       0.98361457 
           0.80490366       0.21321529       0.03679553 
           0.86805475       0.18527519       0.98369190 
           0.86883264       0.10756675       0.96088108 
           0.91633503       0.43727022       0.68879951 
           0.90811193       0.51189694       0.65369092 
           0.93929089       0.53009167       0.57957185 
           0.95601741       0.37521195       0.65225052 
           0.98779602       0.39367860       0.57883117 
           0.97984766       0.46815643       0.54323500 
           0.87798914       0.43918094       0.76792622 
           0.86170610       0.56300972       0.70857904 
           0.02456948       0.46660650       0.46725345 
           0.04005897       0.34400399       0.52926840 
           0.12733390       0.37402734       0.41446543 
           0.12558865       0.30838005       0.36441958 
           0.19194547       0.29003629       0.31915677 
           0.19538783       0.42051713       0.42139696 
           0.26206862       0.40195857       0.37731256 
           0.25992185       0.33719309       0.32549858 
           0.43837290       0.68382355       0.18224070 
           0.50061730       0.69382902       0.23632780 
           0.57905408       0.67669773       0.21778290 
           0.45104325       0.65956936       0.10459260 
           0.52961874       0.64431383       0.08566702 
           0.59141187       0.65099308       0.14056276 
           0.36285226       0.70465961       0.22278294 
           0.46703307       0.72566940       0.31120414 
           0.66653298       0.62725716       0.10081483 
           0.56363544       0.61972148       0.00840976 
           0.69927918       0.58632852       0.96206110 
           0.76442491       0.63342909       0.94273682 
           0.81471245       0.60992625       0.88174118 
           0.68370336       0.51601010       0.92149890 
           0.73344316       0.49253599       0.86061643 
           0.79835667       0.53990477       0.84103881 
           0.17648954       0.54894624       0.86683466 
           0.11013274       0.55164592       0.91607533 
           0.06114190       0.48673332       0.92925664 
           0.19616672       0.48168761       0.82336468 
           0.14644452       0.41689479       0.83491382 
           0.08257823       0.41891908       0.88767201 
           0.22003190       0.62527648       0.87476321 
           0.10576437       0.63144281       0.95242257 
           0.04569656       0.33925224       0.88906013 
           0.14780925       0.33770097       0.79616880 
           0.05538086       0.22030907       0.80064040 
           0.10867188       0.16157390       0.77704010 
           0.07961734       0.09068418       0.74632122 
           0.97348823       0.20787896       0.79450391 
           0.94552662       0.13604697       0.76510721 
           0.99828945       0.07737505       0.74067163 
           0.51480478       0.01893890       0.26751341 
           0.45003681       0.02466912       0.31872860 
           0.37459566       0.99866427       0.29863889 
           0.50991813       0.98142471       0.19414225 
           0.43410837       0.95619749       0.17368999 
           0.36861055       0.96625857       0.22324648 
           0.57841621       0.07122232       0.29817907 
           0.47364268       0.07260169       0.38800052 
           0.29654055       0.94042908       0.17995462 
           0.40649782       0.91932758       0.09859963 
           0.27690884       0.86080092       0.05569272 
           0.21526031       0.81650483       0.08885545 
           0.17947310       0.75721615       0.04522058 
           0.29692745       0.85011252       0.97595657 
           0.26089469       0.79028885       0.93203135 
           0.20419311       0.74137319       0.96758618 
           0.59389483       0.67956947       0.51521550 
           0.67483818       0.67435963       0.53229731 
           0.71715003       0.60392395       0.52346198 
           0.55150567       0.61773979       0.48172246 
           0.59481887       0.54920287       0.46925949 
           0.67411713       0.54066985       0.49239120 
           0.56516208       0.75959380       0.53856319 
           0.70179659       0.75478877       0.55955193 
           0.69628677       0.45575878       0.48207618 
           0.56691185       0.47378262       0.43559051 
           0.61641046       0.33625371       0.43697014 
           0.54147035       0.30627646       0.45562376 
           0.52129993       0.22917309       0.43734938 
           0.67368111       0.28536108       0.40582492 
           0.65395710       0.20692458       0.38823967 
           0.57645338       0.17928577       0.40036983 
           0.89363865       0.80966457       0.03357412 
           0.10419043       0.02279885       0.00657957 
           0.23388146       0.79164566       0.64907871 
           0.19375605       0.84480178       0.77876407 
           0.95035954       0.78303359       0.72900300 
           0.99127448       0.73024545       0.59878332 
           0.63596687       0.02284719       0.63677244 
           0.79705758       0.27502347       0.66323631 
           0.79982088       0.99006006       0.23851091 
           0.74194930       0.03889825       0.36213204 
           0.97274386       0.11498720       0.44131967 
           0.03124920       0.06365828       0.31780787 
           0.12973098       0.29192858       0.08071353 
           0.29558492       0.53871830       0.12576023 
           0.51664125       0.13025474       0.91796871 
           0.40515068       0.18926607       0.99188067 
           0.45220430       0.41546656       0.88264225 
           0.56053702       0.35588371       0.80682977 
           0.13296120       0.73327575       0.55809580 
           0.05251175       0.49052394       0.29188051 
           0.18857023       0.25277898       0.53053616 
           0.41285517       0.07695202       0.62586132 
           0.62768069       0.48192733       0.66978579 
           0.56096328       0.36152268       0.61794074 
           0.33883968       0.44626044       0.70877338 
           0.40523697       0.56705932       0.76119278 
           0.84784631       0.59417981       0.38083176 
           0.00384165       0.65689635       0.13172420 
           0.25543207       0.89841835       0.41668431 
           0.17786850       0.79868905       0.34116588 
           0.96713794       0.86797420       0.46768051 
           0.04447543       0.96797685       0.54150181 
           0.69162070       0.92225496       0.71490468 
           0.49929509       0.81277947       0.91791433 
           0.81573113       0.33364958       0.25721456 
           0.70966953       0.23840338       0.22050955 
           0.74403304       0.31109803       0.97733170 
           0.84276243       0.40644815       0.01598290 
           0.55051802       0.58446971       0.74244735 
           0.39970289       0.90589022       0.64760630 
           0.52078501       0.43134913       0.16531213 
           0.46137397       0.13947467       0.16946167 
           0.81182008       0.99236255       0.96749559 
           0.69034008       0.04015145       0.03395780 
           0.83343127       0.20952873       0.09690149 
           0.91633200       0.22562577       0.96881094 
           0.93414591       0.58889213       0.55319030 
           0.96319609       0.31679801       0.67880582 
           0.19050105       0.23933755       0.27953300 
           0.07255664       0.27196205       0.36061495 
           0.19711725       0.46974119       0.46295288 
           0.31550862       0.43728322       0.38342114 
           0.62706233       0.68343159       0.26039815 
           0.40356105       0.65340340       0.06130807 
           0.86515071       0.64673274       0.86579979 
           0.77484950       0.68894607       0.97391939 
           0.63278515       0.48018415       0.93786167 
           0.72208769       0.43771570       0.82883201 
           0.91730867       0.08461699       0.92507076 
           0.34578503       0.74498170       0.34167947 
           0.01070579       0.48940766       0.96946172 
           0.24684999       0.47979582       0.78359299 
           0.12116936       0.04450298       0.72901687 
           0.17207392       0.17110196       0.78284702 
           0.93242734       0.25441745       0.81210898 
           0.88178105       0.12597425       0.76128814 
           0.32339622       0.00768835       0.33667157 
           0.55995685       0.97599089       0.15394642 
           0.13409453       0.72190220       0.07355991 
           0.19665325       0.82495269       0.14970430 
           0.34227835       0.88602155       0.94783423 
           0.28026036       0.78098170       0.87151485 
           0.77907685       0.59942261       0.54098358 
           0.48896053       0.62278398       0.46703031 
           0.46213910       0.20814692       0.45101374 
           0.49750497       0.34456137       0.48276049 
           0.73325559       0.30705061       0.39412830 
           0.69825757       0.16842133       0.36201107 
           0.97578399       0.02101940       0.71840511 
           0.63141326       0.86025097       0.57415677 
           0.95083961       0.98668831       0.20114121 
           0.04672340       0.84775355       0.83771536 
           0.60545734       0.20505239       0.80784225 
           0.81765767       0.09913467       0.48453852 
           0.08387904       0.47678722       0.24168263 
           0.35663410       0.34062015       0.98478432 
           0.19691912       0.00407210       0.51878665 
           0.40482284       0.32827144       0.63250038 
           0.84871607       0.46227849       0.16954786 
           0.02306591       0.77031981       0.35572351 
           0.44476178       0.89766500       0.68748308 
           0.74490703       0.85936745       0.95258278 
           0.32779373       0.32076435       0.27885378 
           0.67320446       0.20190338       0.07479933 
           0.84689304       0.51580355       0.77651928 
           0.06167050       0.39221065       0.46401371 
           0.38511340       0.72846217       0.29918833 
           0.64574063       0.61023354       0.02208784 
           0.17528792       0.67227736       0.92876949 
           0.08309164       0.29493242       0.82859342 
           0.54961447       0.10541199       0.36956812 
           0.32311537       0.90992860       0.10622673 
           0.63334305       0.80147214       0.55935238 
           0.62863347       0.41821347       0.44894135 
           0.94807756       0.75565278       0.87175296 
           0.13600158       0.95435141       0.84802812 
           0.87418563       0.87036333       0.20047456 
           0.04643051       0.08097165       0.16503408 
           0.73570751       0.98700897       0.49814584 
           0.87699270       0.22223511       0.51028084 
           0.54497970       0.08268732       0.77944281 
           0.69610576       0.31023707       0.80408661 
           0.26235861       0.23883564       0.97305893 
           0.41567548       0.46170813       0.02032624 
           0.01839476       0.36113240       0.20406058 
           0.17342112       0.58136594       0.25033796 
           0.28981345       0.38910024       0.58299761 
           0.49792139       0.23055097       0.66488991 
           0.11225348       0.10455613       0.47409243 
           0.30762329       0.93949511       0.57222168 
           0.94618676       0.71736571       0.45903881 
           0.07698170       0.78950349       0.22887282 
           0.77426024       0.46456211       0.28738596 
           0.92812693       0.50701777       0.06495150 
           0.80999540       0.92130104       0.84799635 
           0.64335157       0.79753050       0.02314427 
           0.54864091       0.94296119       0.60902435 
           0.37085753       0.84595948       0.79169263 
           0.63959510       0.41045192       0.07095210 
           0.57765204       0.10475589       0.08065013 
           0.37008161       0.45188073       0.25545054 
           0.32247254       0.18155125       0.27368801 
           0.02926554       0.51771968       0.41583365 
           0.06392404       0.27717861       0.54146431 
           0.83839011       0.63039081       0.69818682 
           0.87444415       0.38581086       0.81679839 
           0.73247868       0.62051364       0.12995918 
           0.52977970       0.60972248       0.94546622 
           0.50172634       0.74723241       0.37080434 
           0.29539380       0.70305851       0.19716201 
           0.99534843       0.31481228       0.93484847 
           0.19371964       0.31377875       0.74577946 
           0.05319933       0.65703919       0.99488447 
           0.28290861       0.64299696       0.84417530 
           0.22806202       0.94549685       0.20240197 
           0.44682809       0.90001680       0.04199341 
           0.43583370       0.08417618       0.44825783 
           0.64103478       0.08780413       0.26580123 
           0.75738679       0.42212635       0.50102291 
           0.50426942       0.46039096       0.40190357 
           0.76827464       0.77644578       0.57743061 
           0.49684658       0.78280660       0.54223246 
   
  
  
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         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 
  
 
 
  
          2        2        2 
         0.00000000       0.00000000       0.00000000 
         0.50000000       0.00000000       0.00000000 
         0.00000000       0.50000000       0.00000000 
         0.00000000       0.00000000       0.50000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.00000000 
          0.00000000       0.50000000       0.50000000 
          0.50000000       0.00000000       0.50000000 
          0.50000000       0.50000000       0.50000000 
  
  
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
          0.12500000 
  
  
           2        1        2        4        5 
           2        1        3        4        5 
           2        3        4        5        6 
           2        2        4        5        7 
           2        4        5        7        8 
           2        4        5        6        8 
           2        1        2        3        7 
           2        2        3        5        7 
           2        3        5        7        8 
           2        1        3        4        7 
           2        3        4        6        7 
           2        3        6        7        8 
           2        2        3        5        6 
           2        1        2        3        6 
           2        1        2        4        6 
           2        2        5        6        8 
           2        2        6        7        8 
           2        2        4        6        7 
           2        1        3        5        8 
           2        1        2        5        8 
           2        1        2        7        8 
           2        1        3        6        8 
           2        1        4        6        8 
           2        1        4        7        8 
  
        0.02083333 
 
 
  
   Response_PMDAPDA3_4Nmole_geo1438
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
      801
       -1
       -1
      1256.00000000
        0
        0
        0
        0
         0.00000000
   
        -5
          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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         6
        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
   
  
  
       84
       84
       84
      168
      168
      168
    F  
  
  
        1
        8
        0
        2
         0.00000000
         0.00010000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.77000000      0.32000000      0.75000000      0.73000000
      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
  
  
        3
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000      1.00000000     14.00100000     16.00000000
         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
         8.42550405
         1.00000000
  
  
    T  
    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  
    T  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       344 
         4 
  
   ion
   element
   atomtype
   
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    C    1
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    H    2
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    N    3
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
    O    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
     192C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      80H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
      24N      14.00100000      5.00000000  PAW_PBE N 08Apr2002                   
      48O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
   
  
 
 
  
   
          16.90444933       0.00000000       0.00000000 
           0.00000000      16.90444933       0.00000000 
           0.00000000       0.00000000      16.90444933 
   
      4830.62232320 
   
           0.05915602       0.00000000       0.00000000 
           0.00000000       0.05915602       0.00000000 
           0.00000000       0.00000000       0.05915602 
   
  
  
          0.01324003       0.96852789       0.08041665 
          0.95692949       0.90808454       0.08843429 
          0.94048482       0.85373605       0.02864101 
          0.05940325       0.97679523       0.01279654 
          0.04419203       0.92147155       0.95361919 
          0.98640572       0.86263663       0.96072326 
          0.00968445       0.02015767       0.15167459 
          0.92013726       0.91548351       0.16774954 
          0.98729831       0.81421181       0.88709788 
          0.08319670       0.91313961       0.87528025 
          0.06955941       0.81685373       0.76259658 
          0.14940828       0.81892179       0.73998005 
          0.17180310       0.78865504       0.66659374 
          0.01243891       0.78446616       0.71186945 
          0.03596350       0.75391441       0.63887930 
          0.11536556       0.75589162       0.61599931 
          0.70356131       0.20028684       0.71137317 
          0.65884970       0.13090650       0.70460654 
          0.67224594       0.07574857       0.64492689 
          0.76391532       0.21992189       0.65858336 
          0.77682683       0.16530188       0.59813491 
          0.73272504       0.09545842       0.59258196 
          0.67135634       0.24724738       0.77825375 
          0.59565777       0.13210891       0.76606051 
          0.75896564       0.05124583       0.52140617 
          0.83126124       0.16932101       0.52848992 
          0.85345773       0.07820288       0.41116622 
          0.80520944       0.04455518       0.35289967 
          0.83786637       0.01673856       0.28306450 
          0.93458112       0.08741831       0.39736717 
          0.96775350       0.05853071       0.32738356 
          0.91971474       0.02127413       0.27104377 
          0.18844412       0.47308001       0.15432198 
          0.14232393       0.40514320       0.14164645 
          0.16479684       0.34550859       0.08916275 
          0.25942593       0.48645560       0.11466948 
          0.28274953       0.42597134       0.06367029 
          0.23722455       0.35772789       0.05142703 
          0.15135205       0.51980277       0.21989985 
          0.07319918       0.40805601       0.19732753 
          0.28272157       0.30312752       0.99896498 
          0.35950630       0.41630882       0.02145034 
          0.42083006       0.30620734       0.94223637 
          0.43980788       0.22611150       0.95206522 
          0.50261670       0.19263967       0.91016183 
          0.46580643       0.35305489       0.89081795 
          0.52782907       0.31954336       0.84853620 
          0.54625973       0.23908828       0.85715171 
          0.29449907       0.08418883       0.57397353 
          0.23399498       0.13356093       0.54623090 
          0.23707295       0.21568388       0.55124877 
          0.36389627       0.11461529       0.60708926 
          0.36761445       0.19710431       0.61127537 
          0.30572040       0.24566267       0.58515389 
          0.27135991       0.00039363       0.55710717 
          0.17183568       0.08388121       0.50909182 
          0.32786229       0.32969771       0.59853806 
          0.43264082       0.24945345       0.64013340 
          0.44530626       0.39711858       0.65988680 
          0.52678082       0.40695640       0.64825752 
          0.56400096       0.47464215       0.67789003 
          0.40199585       0.45512281       0.70025076 
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          0.50426942       0.46039096       0.40190357 
          0.76827464       0.77644578       0.57743061 
          0.49684658       0.78280660       0.54223246 
  
 
 
  
      51.58   51.61
      52.48   52.51
   
       1499.40114919 
      -8368.94561791 
     -41192.40727235 
       4505.71781734 
      42559.71554927 
     -42784.67149744 
          0.00000000 
      -4878.12009327 
      56342.75106419 
       7683.44109902 
       7683.44109902 
       7683.44109902 
   
  
  
      53.47   53.49
      53.49   53.50
   
      -1762.01947094 
      -1762.01947094 
      -1762.01947094 
   
  
  
      70.55   70.58
      70.56   70.60
   
      -2715.57123118 
      -2715.57123118 
      -2715.57123118 
   
  
  
      76.03   76.06
      76.04   76.08
   
      -2740.31423547 
      -2740.31423547 
      -2740.31423547 
   
  
  
      74.39   74.43
      75.10   75.15
   
      -2741.06724357 
      -2741.06724357 
      -2741.06724357 
   
  
  
      67.25   67.29
      69.01   69.05
   
      -2582.30261256 
      -2582.30261256 
      -2582.30261256 
   
  
  
      74.52   74.53
      76.25   76.26
   
      -2551.70255809 
      -2551.70255809 
      -2551.70255809 
   
  
  
      70.99   71.00
      72.59   72.61
   
      -2547.69989561 
      -2547.69989561 
      -2547.69989561 
   
  
  
      72.60   72.60
      74.32   74.33
   
      -2547.50403159 
      -2547.50403159 
      -2547.50403159 
   
  
  
      72.85   72.88
      74.52   74.55
   
      -2547.48720694 
      -2547.48720694 
      -2547.48720694 
   
  
  
      72.66   72.66
      74.41   74.42
   
      -2547.48937040 
      -2547.48937040 
      -2547.48937040 
   
  
  
      64.73   64.74
      66.47   66.48
   
      -2547.48459189 
      -2547.48459189 
      -2547.48459189 
   
  
  
      48.99   49.01
      50.57   50.59
   
      -2547.48104666 
      -2547.48104666 
      -2547.48104666 
   
  
  
      64.57   64.58
      66.29   66.30
   
      -2547.48119748 
      -2547.48119748 
      -2547.48119748 
   
  
  
      71.90   71.92
      73.66   73.67
   
      -2547.48171148 
      -2547.48171148 
      -2547.48171148 
   
  
  
      73.70   73.72
      75.42   75.43
   
      -2547.48200293 
      -2547.48200293 
      -2547.48200293 
   
  
  
      71.81   71.83
      73.51   73.54
   
      -2547.48215406 
      -2547.48215406 
      -2547.48215406 
   
  
  
      70.99   70.99
      72.65   72.66
   
      -2547.48233926 
      -2547.48233926 
      -2547.48233926 
   
  
  
      69.99   69.99
      71.61   71.62
   
      -2547.48236796 
      -2547.48236796 
      -2547.48236796 
   
  
  
      49.07   49.10
      50.80   50.83
   
      -2547.48238276 
      -2547.48238276 
      -2547.48238276 
   
  
  
      56.28   56.30
      57.26   57.28
   
       1499.40114919 
      -8368.94561791 
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       4701.47087075 
     120202.84501414 
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          0.00000000 
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      56342.75106419 
      -2547.48238775 
      -2547.48238775 
      -2547.48238775 
   
  
  
   
    
           16.90444933       0.00000000       0.00000000 
            0.00000000      16.90444933       0.00000000 
            0.00000000       0.00000000      16.90444933 
    
       4830.62232320 
    
            0.05915602       0.00000000       0.00000000 
            0.00000000       0.05915602       0.00000000 
            0.00000000       0.00000000       0.05915602 
    
   
   
           0.01324003       0.96852789       0.08041665 
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           0.94048482       0.85373605       0.02864101 
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           0.98640572       0.86263663       0.96072326 
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           0.75896564       0.05124583       0.52140617 
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         -0.40980565       0.92975189       3.43356182 
  
  
   
           2        2        2 
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            2        1        2        4        5 
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            2        2        4        5        7 
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         0.02083333 
  
  
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     793.68  793.27
   
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     794.82  794.41
   
         -7.49719706 
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           2        2        2 
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            2        1        2        4        5 
            2        1        3        4        5 
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            2        2        4        5        7 
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            2        1        2        3        7 
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         0.02083333 
  
  
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           2        2        2 
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            2        1        2        4        5 
            2        1        3        4        5 
            2        3        4        5        6 
            2        2        4        5        7 
            2        4        5        7        8 
            2        4        5        6        8 
            2        1        2        3        7 
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            2        1        3        4        7 
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         0.02083333 
  
  
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     770.97  770.57
   
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           2        2        2 
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           0.12500000 
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            2        1        2        4        5 
            2        1        3        4        5 
            2        3        4        5        6 
            2        2        4        5        7 
            2        4        5        7        8 
            2        4        5        6        8 
            2        1        2        3        7 
            2        2        3        5        7 
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            2        1        3        4        7 
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            2        2        3        5        6 
            2        1        2        3        6 
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            2        1        3        5        8 
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            2        1        2        7        8 
            2        1        3        6        8 
            2        1        4        6        8 
            2        1        4        7        8 
   
         0.02083333 
  
  
          2.68495051       0.18591407      -0.26124300 
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         -0.26122095       0.56999251       2.66020734 
  
  
          2.68495051       0.18591407      -0.26124300 
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         -0.26122095       0.56999251       2.66020734 
  
  
   
           2        2        2 
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            2        1        2        4        5 
            2        1        3        4        5 
            2        3        4        5        6 
            2        2        4        5        7 
            2        4        5        7        8 
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            2        1        2        3        7 
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            2        1        4        6        8 
            2        1        4        7        8 
   
         0.02083333 
  
  
     771.82  771.44
   
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     591.56  591.23
   
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     594.38  594.00
   
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     603.89  603.61
   
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     617.89  617.58
   
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            2        2        3        5        6 
            2        1        2        3        6 
            2        1        2        4        6 
            2        2        5        6        8 
            2        2        6        7        8 
            2        2        4        6        7 
            2        1        3        5        8 
            2        1        2        5        8 
            2        1        2        7        8 
            2        1        3        6        8 
            2        1        4        6        8 
            2        1        4        7        8 
   
         0.02083333 
  
  
     643.64  643.33
   
       -219.75372772 
       -219.75372772 
       -219.75372772 
   
  
  
     489.26  489.02
   
       -177.96518835 
       -177.96518835 
       -177.96518835 
   
  
  
     492.04  491.80
   
       -154.67057372 
       -154.67057372 
       -154.67057372 
   
  
  
     494.46  494.22
   
       -140.78178070 
       -140.78178070 
       -140.78178070 
   
  
  
     491.81  491.57
   
       -135.03455148 
       -135.03455148 
       -135.03455148 
   
  
  
     503.84  503.58
   
       -135.03152345 
       -135.03152345 
       -135.03152345 
   
  
  
   
           2        2        2 
          0.00000000       0.00000000       0.00000000 
          0.50000000       0.00000000       0.00000000 
          0.00000000       0.50000000       0.00000000 
          0.00000000       0.00000000       0.50000000 
          0.00000000       0.00000000       0.00000000 
   
   
           0.00000000       0.00000000       0.00000000 
           0.50000000       0.00000000       0.00000000 
           0.00000000       0.50000000       0.00000000 
           0.00000000       0.00000000       0.50000000 
           0.50000000       0.50000000       0.00000000 
           0.00000000       0.50000000       0.50000000 
           0.50000000       0.00000000       0.50000000 
           0.50000000       0.50000000       0.50000000 
   
   
           0.12500000 
           0.12500000 
           0.12500000 
           0.12500000 
           0.12500000 
           0.12500000 
           0.12500000 
           0.12500000 
   
   
            2        1        2        4        5 
            2        1        3        4        5 
            2        3        4        5        6 
            2        2        4        5        7 
            2        4        5        7        8 
            2        4        5        6        8 
            2        1        2        3        7 
            2        2        3        5        7 
            2        3        5        7        8 
            2        1        3        4        7 
            2        3        4        6        7 
            2        3        6        7        8 
            2        2        3        5        6 
            2        1        2        3        6 
            2        1        2        4        6 
            2        2        5        6        8 
            2        2        6        7        8 
            2        2        4        6        7 
            2        1        3        5        8 
            2        1        2        5        8 
            2        1        2        7        8 
            2        1        3        6        8 
            2        1        4        6        8 
            2        1        4        7        8 
   
         0.02083333 
  
  
     639.88  639.55
   
       -231.79308453 
       -231.79308453 
       -231.79308453 
   
  
  
     487.37  487.13
   
       -181.17874315 
       -181.17874315 
       -181.17874315 
   
  
  
     490.46  490.22
   
       -160.66649323 
       -160.66649323 
       -160.66649323 
   
  
  
     494.25  494.00
   
       -146.29017520 
       -146.29017520 
       -146.29017520 
   
  
  
     491.63  491.39
   
       -141.85392971 
       -141.85392971 
       -141.85392971 
   
  
  
     499.74  499.49
   
       -141.96477395 
       -141.96477395 
       -141.96477395