<?xml version="1.0" encoding="utf-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.3.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Dez12 (build Apr  2 2013 14:53:31) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2016-03-11T20:37:48.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.825195864874653</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.03507768</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">120.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="0.00000006"
                        xFract="0.05555556"
                        y3="1.70681984"
                        yFract="0.16666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        id="a3"
                        x3="-1.47815"
                        xFract="0.0000"
                        y3="2.56022971"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.1000"/>
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                        z3="0.0000"
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                        zFract="0.1000"/>
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                        xFract="0.22222222"
                        y3="1.70681984"
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                        z3="2.20350777"
                        zFract="0.1000"/>
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                        yFract="0.2500"
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                        x3="-0.00000006"
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                        y3="6.82727925"
                        yFract="0.66666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        x3="-1.47814994"
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                        yFract="0.16666667"
                        z3="2.20350777"
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                        id="a19"
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                        xFract="0.33333333"
                        y3="2.56022971"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a20"
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                        xFract="0.38888889"
                        y3="4.26704955"
                        yFract="0.41666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        id="a21"
                        x3="2.95629994"
                        xFract="0.33333333"
                        y3="5.12045942"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a22"
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                        xFract="0.38888889"
                        y3="6.82727925"
                        yFract="0.66666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        id="a23"
                        x3="1.47814994"
                        xFract="0.33333333"
                        y3="7.68068912"
                        yFract="0.7500"
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                        zFract="0.0000"/>
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                        id="a24"
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                        xFract="0.38888889"
                        y3="9.38750896"
                        yFract="0.91666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        id="a25"
                        x3="8.8689"
                        xFract="0.5000"
                        y3="0.0000"
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                        zFract="0.0000"/>
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                        id="a26"
                        x3="8.86890006"
                        xFract="0.55555556"
                        y3="1.70681984"
                        yFract="0.16666667"
                        z3="2.20350777"
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                        id="a27"
                        x3="7.39075"
                        xFract="0.5000"
                        y3="2.56022971"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a28"
                        x3="7.39075006"
                        xFract="0.55555556"
                        y3="4.26704955"
                        yFract="0.41666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        id="a29"
                        x3="5.9126"
                        xFract="0.5000"
                        y3="5.12045942"
                        yFract="0.5000"
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                        id="a30"
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                        id="a40"
                        x3="7.39074994"
                        xFract="0.72222222"
                        y3="9.38750896"
                        yFract="0.91666667"
                        z3="2.20350777"
                        zFract="0.1000"/>
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                        id="a41"
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                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a90" order="S"/>
                  <bond atomRefs2="a62 a91" order="S"/>
                  <bond atomRefs2="a62 a86" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a92" order="S"/>
                  <bond atomRefs2="a63 a91" order="S"/>
                  <bond atomRefs2="a63 a87" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a92" order="S"/>
                  <bond atomRefs2="a64 a88" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a94" order="S"/>
                  <bond atomRefs2="a65 a93" order="S"/>
                  <bond atomRefs2="a65 a89" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a71" order="S"/>
                  <bond atomRefs2="a66 a94" order="S"/>
                  <bond atomRefs2="a66 a95" order="S"/>
                  <bond atomRefs2="a66 a90" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a96" order="S"/>
                  <bond atomRefs2="a67 a95" order="S"/>
                  <bond atomRefs2="a67 a91" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a96" order="S"/>
                  <bond atomRefs2="a68 a92" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a93" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a94" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a72 a96" order="S"/>
                  <bond atomRefs2="a79 a97" order="S"/>
                  <bond atomRefs2="a83 a98" order="S"/>
                  <bond atomRefs2="a83 a99" order="S"/>
                  <bond atomRefs2="a86 a110" order="S"/>
                  <bond atomRefs2="a90 a110" order="S"/>
                  <bond atomRefs2="a91 a110" order="S"/>
                  <bond atomRefs2="a97 a98" order="S"/>
                  <bond atomRefs2="a97 a108" order="S"/>
                  <bond atomRefs2="a97 a101" order="S"/>
                  <bond atomRefs2="a97 a107" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a98 a102" order="S"/>
                  <bond atomRefs2="a99 a100" order="S"/>
                  <bond atomRefs2="a99 a106" order="S"/>
                  <bond atomRefs2="a100 a109" order="S"/>
                  <bond atomRefs2="a100 a104" order="S"/>
                  <bond atomRefs2="a100 a103" order="S"/>
                  <bond atomRefs2="a105 a109" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 Au 72 O 2 Pd 24">
                  <atomArray count="4 8 72 2 24" elementType="C H Au O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">16815.71319999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8O.72Au.O.24Pd/c1-2-3-4-5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2-3,5H,4H2,1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:97,98,99,100,109;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;110;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96/CRV:2.3,3.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:110AuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuAuPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdPdC5CCCHHHHHHHHOO3/rB:s1;s1s2;s2s3;s3s4;s4s5;s5s6;s6s7;s1;s2s9;s1s2s3s9s10;s2s4s10s11;s3s4s5s11s12;s4s6s12s13;s5s6s7s13s14;s6s8s14s15;s9;s10s17;s9s10s11s17s18;s10s12s18s19;s11s12s13s19s20;s12s14s20s21;s13s14s15s21s22;s14s16s22s23;s17;s18s25;s17s18s19s25s26;s18s20s26s27;s19s20s21s27s28;s20s22s28s29;s21s22s23s29s30;s22s24s30s31;s25;s26s33;s25s26s27s33s34;s26s28s34s35;s27s28s29s35s36;s28s30s36s37;s29s30s31s37s38;s30s32s38s39;s33;s34s41;s33s34s35s41s42;s34s36s42s43;s35s36s37s43s44;s36s38s44s45;s37s38s39s45s46;s38s40s46s47;s2s10;s2s4s12s49;s4s6s14s50;s6s8s16s51;s10s18s49;s10s12s20s49s50s53;s12s14s22s50s51s54;s14s16s24s51s52s55;s18s26s53;s18s20s28s53s54s57;s20s22s30s54s55s58;s22s24s32s55s56s59;s26s34s57;s26s28s36s57s58s61;s28s30s38s58s59s62;s30s32s40s59s60s63;s34s42s61;s34s36s44s61s62s65;s36s38s46s62s63s66;s38s40s48s63s64s67;s42s65;s42s44s65s66s69;s44s46s66s67s70;s46s48s67s68s71;s49;s50;s51;s52;s49s53;s49s50s54;s50s51s55;s51s52s56;s53s57;s53s54s58;s54s55s59;s55s56s60;s57s61;s57s58s62;s58s59s63;s59s60s64;s61s65;s61s62s66;s62s63s67;s63s64s68;s65s69;s65s66s70;s66s67s71;s67s68s72;s79;s83s97;s83s98;s99;s97;s98;s100;s100;;s99;s97;s97;s100s105;s86s90s91;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-02</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1068.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Au 04Oct2007|PAW_PBE Pd 04Jan2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Au Pd C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">196.966 106.420 12.011 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 10.000 4.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 24 4 8 2</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">17.737800000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-5.912600000 10.240918830 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 22.035077680</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3888">-20.6203 -17.9478 -15.1895 -13.0379 -10.8705 -8.9251 -7.9869 -7.7234 -7.2404 -7.2362 -6.7445 -6.7393 -6.5349 -6.4870 -6.4823 -6.4177 -6.3215 -6.0191 -6.0159 -5.8998 -5.8967 -5.8775 -5.7600 -5.7390 -5.6955 -5.6942 -5.6938 -5.4985 -5.4802 -5.4796 -5.4780 -5.4595 -5.4568 -5.3614 -5.3394 -5.2915 -5.2841 -5.2790 -5.2750 -5.2711 -5.2704 -5.2686 -5.2660 -5.2647 -5.2630 -5.1986 -5.1970 -5.1968 -5.1341 -5.1280 -5.1261 -5.1241 -5.1218 -5.1212 -5.0705 -5.0703 -5.0290 -5.0168 -5.0049 -4.9974 -4.9931 -4.9715 -4.9705 -4.9651 -4.9632 -4.9480 -4.9434 -4.9386 -4.9250 -4.9131 -4.9107 -4.8914 -4.8891 -4.8847 -4.8490 -4.8401 -4.8385 -4.8382 -4.8353 -4.8305 -4.7917 -4.7618 -4.6789 -4.6746 -4.6630 -4.6244 -4.6041 -4.5542 -4.5515 -4.5326 -4.5323 -4.4367 -4.3988 -4.3895 -4.3644 -4.3598 -4.3341 -4.3256 -4.3036 -4.2990 -4.2979 -4.2936 -4.2732 -4.2665 -4.2581 -4.2496 -4.2169 -4.2101 -4.1606 -4.1586 -4.1289 -4.1250 -4.1221 -4.1217 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