vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2023 06 22 
  08:02:53 
 
 
  KC4P V1 structure opt. pos. optical spectra
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      60
       2
       2
        0.00001000
       -0.02000000
     100
       2
       1
      400.00000000
        0.77000000      1.11000000      0.73000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   T  
       1
 
 
  
   
    
           16.00963904       0.00000000       0.00000000 
            0.00000000      16.00963904       0.00000000 
            0.00000000       0.00000000      13.63633478 
    
       3495.10908829 
    
            0.06246237       0.00000000       0.00000000 
            0.00000000       0.06246237       0.00000000 
            0.00000000       0.00000000       0.07333349 
    
   
   
           0.08709071       0.02803569       0.20650844 
           0.21441375       0.22336898       0.63122818 
           0.69451780       0.24068058       0.66819242 
           0.30042498       0.26191309       0.65532191 
           0.73368714       0.40684356       0.53328224 
           0.22490072       0.38463917       0.94716129 
           0.06481659       0.62963945       0.88347799 
           0.19968329       0.03741973       0.45581552 
           0.65383424       0.93237115       0.38846046 
           0.18859879       0.71706718       0.07786151 
           0.66860423       0.23867902       0.58541774 
           0.59771732       0.61790686       0.13195099 
           0.61282398       0.36788791       0.12842821 
           0.45686490       0.43568086       0.87255970 
           0.33208927       0.88984223       0.18117591 
           0.32132833       0.90062451       0.09479113 
           0.74013243       0.34826950       0.69511618 
           0.79962868       0.17083238       0.39594963 
           0.07857025       0.71185670       0.82701020 
           0.59172259       0.86116495       0.92885621 
           0.58109298       0.02099674       0.78232868 
           0.35261197       0.66631963       0.41957739 
           0.41336441       0.35014833       0.86564825 
           0.50677047       0.44031807       0.96881410 
           0.71375077       0.68683079       0.61447184 
           0.81463481       0.01404157       0.89783106 
           0.06942808       0.01127958       0.99173858 
           0.29688157       0.79645289       0.71353622 
           0.60531903       0.41111162       0.30524713 
           0.22616439       0.18654587       0.37937791 
           0.70200677       0.74231040       0.07502216 
           0.28060756       0.55487948       0.03303542 
           0.88712749       0.95744995       0.11076695 
           0.35164538       0.11061712       0.10248651 
           0.97854628       0.26082538       0.42661398 
           0.93640596       0.19846542       0.20629374 
           0.08759134       0.36148143       0.67416109 
           0.26278242       0.44304341       0.60056001 
           0.14163789       0.51302055       0.78020628 
           0.26880593       0.04457476       0.68305618 
           0.22793532       0.07475882       0.22573757 
           0.88457128       0.10618897       0.59033052 
           0.15516069       0.19559828       0.89657971 
           0.71468339       0.54286887       0.45176219 
           0.93654004       0.84702750       0.63882176 
           0.00894338       0.86478381       0.92281768 
           0.80742317       0.75282366       0.82911312 
           0.43296931       0.68369927       0.83180758 
           0.41654993       0.81584938       0.04055481 
           0.03689897       0.99873139       0.51839489 
           0.42416409       0.07181611       0.87675033 
           0.40726842       0.45789999       0.33666538 
           0.13239331       0.18659307       0.60778310 
           0.95435815       0.94979853       0.22341885 
           0.63440972       0.91822947       0.51118609 
           0.96097319       0.14408411       0.68576318 
           0.09568059       0.93652607       0.58678406 
           0.05518166       0.25459156       0.91779621 
           0.96570352       0.32192311       0.09404164 
           0.13674973       0.63695258       0.13395470 
           0.96067142       0.32965216       0.31646111 
           0.27845217       0.50393648       0.25827062 
           0.92471453       0.37475292       0.51247921 
           0.18843377       0.44090690       0.87390501 
           0.97223583       0.61107072       0.94231304 
           0.07215888       0.78085552       0.34377300 
           0.99901650       0.61330721       0.29457553 
           0.12218969       0.59914387       0.45986003 
           0.07430642       0.03101389       0.78919810 
           0.19571822       0.99207990       0.13552292 
           0.41943088       0.15877110       0.00550375 
           0.48218819       0.19471637       0.20622001 
           0.47047014       0.06205201       0.37268272 
           0.22516083       0.88685954       0.72774924 
           0.26815974       0.06981937       0.81764885 
           0.27156117       0.31262435       0.04104486 
           0.35519216       0.17062134       0.45526850 
           0.67770766       0.57402817       0.13949202 
           0.76296582       0.64724083       0.73069471 
           0.28985618       0.33481572       0.76285011 
           0.23430609       0.73968024       0.87781755 
           0.49516813       0.67395023       0.12280244 
           0.36884239       0.66740649       0.28309188 
           0.34537058       0.87678646       0.28662482 
           0.29972366       0.46779923       0.47431500 
           0.39712484       0.59141152       0.90598952 
           0.38586356       0.56145729       0.74825231 
           0.30841055       0.91386131       0.98929580 
           0.59728485       0.06721870       0.12356492 
           0.75817837       0.10647560       0.95085388 
           0.56803556       0.01236587       0.91935059 
           0.67406874       0.94735808       0.26614246 
           0.62843082       0.23575192       0.45593886 
           0.77291070       0.90700374       0.66551397 
           0.85699098       0.74208711       0.70480618 
           0.72642754       0.24336542       0.76916386 
           0.71602670       0.41033101       0.91214841 
           0.87515462       0.59570417       0.13028337 
           0.53638544       0.32035620       0.33820589 
           0.83491358       0.42087028       0.19349190 
           0.77703364       0.32746390       0.55121888 
           0.05898032       0.51452619       0.64157440 
           0.65491630       0.38076402       0.68361905 
           0.91644788       0.43385286       0.92486114 
           0.63333852       0.53542623       0.77271928 
           0.97354603       0.81513708       0.04063238 
           0.68644113       0.71932226       0.20902837 
           0.91648837       0.87349556       0.50663878 
           0.02789584       0.33203583       0.84205206 
           0.08407824       0.55673290       0.05971415 
           0.98734222       0.22731070       0.02184532 
           0.87584295       0.40715504       0.31809289 
           0.28401432       0.11637977       0.35372727 
           0.36102190       0.19371224       0.68038952 
           0.43361995       0.07816237       0.76786731 
           0.57620322       0.33825837       0.74702268 
           0.68095117       0.06305071       0.88587134 
           0.30175811       0.64340966       0.00696540 
           0.13392036       0.63143421       0.25636842 
           0.04366345       0.52784909       0.24736237 
           0.36298817       0.21273864       0.34333426 
           0.01106223       0.61247035       0.42881205 
           0.30713296       0.41615858       0.20012625 
           0.25597776       0.99272797       0.43974406 
           0.33202433       0.30930531       0.56784605 
           0.19570952       0.64327917       0.38986579 
           0.22473563       0.49812217       0.37888537 
           0.05691239       0.27301801       0.67266141 
           0.28601378       0.43807799       0.74499177 
           0.15678655       0.55332132       0.93758916 
           0.36208682       0.86052787       0.41874612 
           0.29239744       0.93044767       0.85710279 
           0.04969366       0.70697685       0.24390233 
           0.94293533       0.06656740       0.27377547 
           0.46659645       0.97202666       0.11555914 
           0.12439440       0.85804890       0.67599915 
           0.39816621       0.46170147       0.44345291 
           0.06457177       0.03091146       0.62522889 
           0.24321939       0.63931158       0.84610980 
           0.22523401       0.84010167       0.90956609 
           0.00165581       0.20286567       0.28483339 
           0.98744434       0.01263456       0.72463782 
           0.48175930       0.23920742       0.03306713 
           0.86250513       0.12272402       0.00418268 
           0.53800889       0.37508156       0.57325039 
           0.63245192       0.41375192       0.83872114 
           0.21726136       0.29448279       0.15800886 
           0.45757846       0.16401950       0.35120814 
           0.17842954       0.33655396       0.42760291 
           0.76913509       0.70493201       0.28205768 
           0.52401337       0.23912411       0.45686830 
           0.63477648       0.46830463       0.59950904 
           0.69645024       0.97608801       0.60319885 
           0.55525349       0.20426700       0.29300208 
           0.79958721       0.40690249       0.98559788 
           0.29999517       0.60618096       0.20222735 
           0.53514552       0.70472272       0.94490994 
           0.36241035       0.26506609       0.01828491 
           0.45358649       0.72963887       0.22974636 
           0.55218389       0.40532547       0.10915135 
           0.86097297       0.61103263       0.72942969 
           0.48875537       0.55772107       0.72777110 
           0.77808593       0.51897329       0.14913091 
           0.72394724       0.46630217       0.75525158 
           0.51495318       0.03272042       0.63906896 
           0.61272772       0.61028455       0.69076989 
           0.22999247       0.78097951       0.03315277 
           0.49317378       0.11393516       0.11219273 
           0.77840763       0.62147313       0.09588877 
           0.39134971       0.26497308       0.20519955 
           0.48640134       0.96146459       0.96715628 
           0.28300061       0.56518871       0.76873492 
           0.75767289       0.79305529       0.66960784 
           0.20770388       0.01508171       0.89427811 
           0.07444467       0.92959293       0.04525719 
           0.36081692       0.79545661       0.95546866 
           0.58800304       0.96255904       0.17854391 
           0.65681340       0.12739429       0.19508720 
           0.04094626       0.07579942       0.14396449 
           0.64465985       0.05931459       0.00174640 
           0.82317421       0.91025429       0.47239066 
           0.66557323       0.31797083       0.39408191 
           0.87233606       0.17714631       0.38992174 
           0.66010145       0.14760977       0.40163529 
           0.77266753       0.94881452       0.22623598 
           0.87448120       0.13524707       0.75409718 
           0.13328261       0.98025781       0.26900937 
           0.76660318       0.24698081       0.89550330 
           0.75384882       0.55418417       0.55079250 
           0.86630780       0.35395123       0.87206351 
           0.02860666       0.31960456       0.20769904 
           0.89314966       0.48439505       0.10418534 
           0.89420178       0.54158188       0.88646237 
           0.86401377       0.32572970       0.12179758 
           0.96407759       0.43538459       0.42392983 
           0.74472412       0.37576837       0.16129519 
           0.88731241       0.61451351       0.26278693 
           0.87659833       0.40375390       0.73733924 
           0.55873315       0.85309488       0.54749969 
           0.15239040       0.53728531       0.56783164 
           0.85443637       0.32999813       0.40118876 
           0.99466330       0.41463037       0.02156123 
           0.56541089       0.52220626       0.88035911 
           0.00278036       0.59282939       0.68880532 
           0.52559199       0.89042971       0.85889104 
           0.95104282       0.65981771       0.06196705 
           0.04043884       0.82014080       0.15020111 
           0.49348167       0.03034075       0.54517942 
           0.61365253       0.73394321       0.46703127 
           0.02983363       0.14046465       0.57746422 
           0.44142839       0.67278720       0.01768855 
           0.07125598       0.69800755       0.56600331 
           0.99947996       0.85899635       0.41493091 
           0.88124168       0.76643016       0.04584924 
           0.93126069       0.69960288       0.77545783 
           0.85682890       0.94885216       0.71944076 
           0.12110368       0.75172212       0.86811081 
           0.10542062       0.69815913       0.75528522 
           0.01912093       0.74377536       0.81760055 
           0.63373804       0.91273468       0.94579889 
           0.56244881       0.83907348       0.99614561 
           0.62704097       0.81042004       0.89544423 
           0.53470797       0.98198717       0.74602936 
           0.57273125       0.08587829       0.75967954 
           0.64351627       0.00007916       0.76188943 
           0.34625605       0.60204816       0.44475925 
           0.40611050       0.69529058       0.45554821 
           0.29615096       0.70108031       0.43757209 
           0.35326158       0.35300878       0.90308220 
           0.40365276       0.33411586       0.78886491 
           0.45240937       0.30276780       0.90016660 
           0.50655821       0.50434857       0.99600003 
           0.47815438       0.39937703       0.02305905 
           0.57091100       0.42046709       0.95553643 
           0.76223205       0.69831078       0.55998289 
           0.67019978       0.64037187       0.58660878 
           0.68027639       0.74475237       0.62942403 
           0.85965788       0.03541226       0.84343336 
           0.84720520       0.98083604       0.95615710 
           0.76972445       0.97227279       0.86311862 
           0.09296031       0.00335230       0.91743808 
           0.00462853       0.03206649       0.98902280 
           0.10702669       0.05776620       0.02990469 
           0.33558154       0.80537161       0.64867737 
           0.33623718       0.79155725       0.77806764 
           0.26007997       0.73961456       0.70541140 
           0.57146061       0.45341658       0.25688676 
           0.62338083       0.44421124       0.37172992 
           0.66107504       0.38831725       0.26800643 
           0.24393218       0.21254539       0.45016389 
           0.23018103       0.23496376       0.32338505 
           0.16232777       0.16315194       0.38324630 
           0.70408006       0.80965874       0.06387585 
           0.76053169       0.71468987       0.05038604 
           0.65038311       0.71592968       0.03311226 
           0.23197909       0.55443205       0.08896093 
           0.25836737       0.52228129       0.96795237 
           0.33611607       0.52360180       0.06114807 
           0.85109542       0.01519352       0.11316994 
           0.92662755       0.95730497       0.04568883 
           0.84467913       0.90427945       0.10813034 
           0.37875324       0.05146239       0.12602089 
           0.28943912       0.09963178       0.07270500 
           0.34738507       0.15281163       0.16491189 
           0.02171045       0.29154742       0.47679639 
           0.91932706       0.24978718       0.46384322 
           0.00496664       0.20139614       0.40317462 
           0.90440881       0.25826754       0.20116235 
           0.96600494       0.18412707       0.13640719 
           0.89140626       0.14978182       0.22423029 
           0.10853598       0.37911018       0.60100768 
           0.03706464       0.40270779       0.69700669 
           0.13946013       0.36690342       0.72557050 
           0.09468541       0.97750508       0.38118461 
           0.05509622       0.08571302       0.41249929 
           0.98865529       0.99123932       0.42026824 
           0.29703313       0.38983445       0.62919548 
           0.27214383       0.49676311       0.64757077 
           0.19629525       0.42791169       0.59719888 
           0.15437840       0.57754371       0.80069964 
           0.16900331       0.50019111       0.70861511 
           0.07436377       0.50312566       0.77700267 
           0.32012203       0.00193023       0.66711115 
           0.20980386       0.01526331       0.66298208 
           0.27687304       0.10190819       0.64103391 
           0.28054083       0.05209474       0.26879242 
           0.24621092       0.13108395       0.18635234 
           0.17574965       0.08897696       0.27436122 
           0.83196422       0.14923069       0.58621534 
           0.91539243       0.10319806       0.51921184 
           0.86202457       0.04418889       0.61038178 
           0.15100642       0.13430227       0.93099566 
           0.16528802       0.18811499       0.81802492 
           0.20716581       0.23022265       0.92836473 
           0.70521280       0.60373784       0.41773302 
           0.75568424       0.50520058       0.40575215 
           0.65470187       0.51144664       0.45984286 
           0.97504303       0.89547608       0.67197265 
           0.87735857       0.84308711       0.67770216 
           0.96885674       0.78717431       0.64338517 
           0.97490668       0.83731436       0.86159660 
           0.99677205       0.93169615       0.92548142 
           0.07567377       0.85411793       0.91307333 
           0.75369795       0.71141816       0.83399955 
           0.78734056       0.81712325       0.83996750 
           0.85278742       0.73605259       0.88544467 
           0.39800968       0.68622986       0.76329764 
           0.42231413       0.74086538       0.87324328 
           0.49937595       0.67748367       0.81585735 
           0.42395244       0.88332983       0.04599817 
           0.38874234       0.79205175       0.10793883 
           0.47742350       0.78698094       0.02956643 
           0.98694325       0.04223280       0.53510229 
           0.02226753       0.93378576       0.50052568 
           0.10198310       0.01986355       0.51967463 
           0.46696882       0.11521717       0.91209532 
           0.36021598       0.08686046       0.89739724 
           0.43838284       0.00905768       0.89963095 
           0.42768262       0.51833163       0.30855978 
           0.45208190       0.41001670       0.31593347 
           0.34656710       0.44252716       0.30712158 
   
  
  
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         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 
  
 
 
  
          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 
  
 
 
  
   KC4P V1 structure opt. pos. optical spec
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       11
      753
       -1
       -1
      1185.00000000
        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      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000
      1.00000000
         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        60
        -5
         2
        400.00000000
    
      T  
      F  
           0.00100000
           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
   
  
  
       80
       80
       70
      160
      160
      140
    F  
  
  
      100
        2
        0
        2
         0.00000000
        -0.02000000
        1
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
      100
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         0.77000000      1.11000000      0.73000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    T  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        1
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        12.01100000     28.08500000     16.00000000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
         6.53291418
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       60
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
       321 
         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
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    Si   2
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    O    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
      52C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      56Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
     108O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
     105H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          16.00963904       0.00000000       0.00000000 
           0.00000000      16.00963904       0.00000000 
           0.00000000       0.00000000      13.63633478 
   
      3495.10908829 
   
           0.06246237       0.00000000       0.00000000 
           0.00000000       0.06246237       0.00000000 
           0.00000000       0.00000000       0.07333349 
   
  
  
          0.08709071       0.02803569       0.20650844 
          0.21441375       0.22336898       0.63122818 
          0.69451780       0.24068058       0.66819242 
          0.30042498       0.26191309       0.65532191 
          0.73368714       0.40684356       0.53328224 
          0.22490072       0.38463917       0.94716129 
          0.06481659       0.62963945       0.88347799 
          0.19968329       0.03741973       0.45581552 
          0.65383424       0.93237115       0.38846046 
          0.18859879       0.71706718       0.07786151 
          0.66860423       0.23867902       0.58541774 
          0.59771732       0.61790686       0.13195099 
          0.61282398       0.36788791       0.12842821 
          0.45686490       0.43568086       0.87255970 
          0.33208927       0.88984223       0.18117591 
          0.32132833       0.90062451       0.09479113 
          0.74013243       0.34826950       0.69511618 
          0.79962868       0.17083238       0.39594963 
          0.07857025       0.71185670       0.82701020 
          0.59172259       0.86116495       0.92885621 
          0.58109298       0.02099674       0.78232868 
          0.35261197       0.66631963       0.41957739 
          0.41336441       0.35014833       0.86564825 
          0.50677047       0.44031807       0.96881410 
          0.71375077       0.68683079       0.61447184 
          0.81463481       0.01404157       0.89783106 
          0.06942808       0.01127958       0.99173858 
          0.29688157       0.79645289       0.71353622 
          0.60531903       0.41111162       0.30524713 
          0.22616439       0.18654587       0.37937791 
          0.70200677       0.74231040       0.07502216 
          0.28060756       0.55487948       0.03303542 
          0.88712749       0.95744995       0.11076695 
          0.35164538       0.11061712       0.10248651 
          0.97854628       0.26082538       0.42661398 
          0.93640596       0.19846542       0.20629374 
          0.08759134       0.36148143       0.67416109 
          0.26278242       0.44304341       0.60056001 
          0.14163789       0.51302055       0.78020628 
          0.26880593       0.04457476       0.68305618 
          0.22793532       0.07475882       0.22573757 
          0.88457128       0.10618897       0.59033052 
          0.15516069       0.19559828       0.89657971 
          0.71468339       0.54286887       0.45176219 
          0.93654004       0.84702750       0.63882176 
          0.00894338       0.86478381       0.92281768 
          0.80742317       0.75282366       0.82911312 
          0.43296931       0.68369927       0.83180758 
          0.41654993       0.81584938       0.04055481 
          0.03689897       0.99873139       0.51839489 
          0.42416409       0.07181611       0.87675033 
          0.40726842       0.45789999       0.33666538 
          0.13239331       0.18659307       0.60778310 
          0.95435815       0.94979853       0.22341885 
          0.63440972       0.91822947       0.51118609 
          0.96097319       0.14408411       0.68576318 
          0.09568059       0.93652607       0.58678406 
          0.05518166       0.25459156       0.91779621 
          0.96570352       0.32192311       0.09404164 
          0.13674973       0.63695258       0.13395470 
          0.96067142       0.32965216       0.31646111 
          0.27845217       0.50393648       0.25827062 
          0.92471453       0.37475292       0.51247921 
          0.18843377       0.44090690       0.87390501 
          0.97223583       0.61107072       0.94231304 
          0.07215888       0.78085552       0.34377300 
          0.99901650       0.61330721       0.29457553 
          0.12218969       0.59914387       0.45986003 
          0.07430642       0.03101389       0.78919810 
          0.19571822       0.99207990       0.13552292 
          0.41943088       0.15877110       0.00550375 
          0.48218819       0.19471637       0.20622001 
          0.47047014       0.06205201       0.37268272 
          0.22516083       0.88685954       0.72774924 
          0.26815974       0.06981937       0.81764885 
          0.27156117       0.31262435       0.04104486 
          0.35519216       0.17062134       0.45526850 
          0.67770766       0.57402817       0.13949202 
          0.76296582       0.64724083       0.73069471 
          0.28985618       0.33481572       0.76285011 
          0.23430609       0.73968024       0.87781755 
          0.49516813       0.67395023       0.12280244 
          0.36884239       0.66740649       0.28309188 
          0.34537058       0.87678646       0.28662482 
          0.29972366       0.46779923       0.47431500 
          0.39712484       0.59141152       0.90598952 
          0.38586356       0.56145729       0.74825231 
          0.30841055       0.91386131       0.98929580 
          0.59728485       0.06721870       0.12356492 
          0.75817837       0.10647560       0.95085388 
          0.56803556       0.01236587       0.91935059 
          0.67406874       0.94735808       0.26614246 
          0.62843082       0.23575192       0.45593886 
          0.77291070       0.90700374       0.66551397 
          0.85699098       0.74208711       0.70480618 
          0.72642754       0.24336542       0.76916386 
          0.71602670       0.41033101       0.91214841 
          0.87515462       0.59570417       0.13028337 
          0.53638544       0.32035620       0.33820589 
          0.83491358       0.42087028       0.19349190 
          0.77703364       0.32746390       0.55121888 
          0.05898032       0.51452619       0.64157440 
          0.65491630       0.38076402       0.68361905 
          0.91644788       0.43385286       0.92486114 
          0.63333852       0.53542623       0.77271928 
          0.97354603       0.81513708       0.04063238 
          0.68644113       0.71932226       0.20902837 
          0.91648837       0.87349556       0.50663878 
          0.02789584       0.33203583       0.84205206 
          0.08407824       0.55673290       0.05971415 
          0.98734222       0.22731070       0.02184532 
          0.87584295       0.40715504       0.31809289 
          0.28401432       0.11637977       0.35372727 
          0.36102190       0.19371224       0.68038952 
          0.43361995       0.07816237       0.76786731 
          0.57620322       0.33825837       0.74702268 
          0.68095117       0.06305071       0.88587134 
          0.30175811       0.64340966       0.00696540 
          0.13392036       0.63143421       0.25636842 
          0.04366345       0.52784909       0.24736237 
          0.36298817       0.21273864       0.34333426 
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    **************** 
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        126.02769406       7.43556367      19.50738423 
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           0.84516045       0.12534034       0.00375029 
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           0.56052367       0.22523098       0.27142762 
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           0.30096859       0.56609426       0.75369526 
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           0.36140207       0.80853593       0.95827725 
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           0.65562768       0.12233818       0.19028936 
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           0.35204847       0.43524660       0.30782971 
   
  
  
         -3.57644714       6.87935971      -8.80436222 
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         -0.67798692      -0.61187601       1.24712319 
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         -1.19798896       1.75221436      -0.72356581 
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         -2.73521302       3.29988552       8.33943228 
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          9.70723460       0.28545025      -0.93063781 
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         -0.10025194       0.31051525       0.07962062 
          1.02140166       1.70469046       1.41685172 
          3.48343936       4.41866574       6.57704649 
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          0.11399359      -0.68678576      -1.20100069 
         -0.69342854       1.16728042       0.46437200 
         -1.53821642     -12.52610487      -7.73964040 
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          0.41088309      -1.90149337      -0.40579852 
         -0.58470913      -0.25598462      -1.75087916 
          3.07283394       0.07863452      -2.99647008 
          0.40800294       0.52847783       0.17978181 
          2.95985305       5.35886505       3.55629805 
         -0.92939241       2.37659326      -0.80567058 
         -0.46471128       2.47159432       0.62490006 
         -2.50818588      -0.87780029      -0.64817426 
          0.28231536       1.20290657       0.90214547 
          2.62610449      -0.93835868      -2.10070313 
         -0.14648722      -0.67363138      -0.77903675 
          0.68740353       1.24424199      -0.17668737 
         -2.69112016       3.56291826       1.53124072 
          0.31980628       0.39623997      -1.63939853 
          2.13363965      -1.58314938      -1.34196796 
         -0.75234043       2.06156571       0.64304255 
          6.63053948      -3.82295583       0.09164136 
          1.21327927      -3.10561458       1.16974486 
          1.25202521      -0.75469012       1.16219186 
          2.96731561      -2.09590411      -1.66545170 
          0.61779035       3.41187623      -4.64968103 
          0.56841056       0.63442301      -2.37678076 
         -0.30031341       1.06907950      -0.37694144 
         -3.83942880      -0.86305711      -3.19180511 
         -1.82460074      -1.45721989       1.78952825 
          1.79074251      -1.58425996       2.61662805 
          3.51848475      -1.11396548      -0.69021230 
         -0.45507190       0.91357299       2.92438549 
          0.59221412      -1.31259815       2.36399742 
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         -0.86516192       1.43021390      -0.47468710 
          6.56968054      -1.55687418       0.88188418 
          0.42859428      -1.71453050      -2.61535890 
         -2.03612495       0.28800594       1.74724019 
         -4.56651126       1.51359924      -4.54789378 
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          3.14146462       0.03955798       4.51599324 
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         -2.58826438      -0.50929649       2.86308372 
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         -5.15824807      -5.20317978      -5.35508376 
         -1.09656957       0.59676303       3.76822901 
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          0.22327471      -1.84689784       0.58476297 
          3.22236130      -2.46516151       3.68782455 
         -0.90683166      -1.31655977       6.49463819 
         -0.20743357      -0.74920347       0.73806662 
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          2.94711058       5.06930005      -5.18536047 
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        -10.30873186      -1.03554578       0.71200692 
         -0.49313859      -3.47014181      -0.40409821 
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         16.32105079      11.19626119       3.63260861 
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