<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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>
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                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="cc:rundate">
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               </parameter>
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         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.17617</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>
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                  <bond atomRefs2="a76 a81" order="S"/>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-598.72020808</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-596.72346477</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-597.79183642</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.7009</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1894723E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.238470415978592</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.23847</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.17617</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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                        id="a1"
                        x3="7.14376"
                        xFract="0.73398809"
                        y3="-1.28007"
                        yFract="0.25309331"
                        z3="11.00164"
                        zFract="0.57371415"/>
                  <atom elementType="Fe"
                        id="a2"
                        x3="0.76643"
                        xFract="0.07874712"
                        y3="1.52024"
                        yFract="0.17464464"
                        z3="5.1522"
                        zFract="0.26867722"/>
                  <atom elementType="Fe"
                        id="a3"
                        x3="8.99407"
                        xFract="0.92409883"
                        y3="-1.27952"
                        yFract="0.34819762"
                        z3="1.0000"
                        zFract="0.05214806"/>
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                        id="a4"
                        x3="7.44724"
                        xFract="0.76516925"
                        y3="-1.47312"
                        yFract="0.25150628"
                        z3="2.95414"
                        zFract="0.15405266"/>
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                        id="a5"
                        x3="6.55234"
                        xFract="0.67322244"
                        y3="0.17198"
                        yFract="0.35191401"
                        z3="7.34482"
                        zFract="0.38301809"/>
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                        id="a6"
                        x3="4.85764"
                        xFract="0.4990999"
                        y3="2.8678"
                        yFract="0.50472703"
                        z3="9.29877"
                        zFract="0.48491278"/>
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                        id="a7"
                        x3="4.12767"
                        xFract="0.42409888"
                        y3="1.5301"
                        yFract="0.34819787"
                        z3="1.0000"
                        zFract="0.05214806"/>
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                        id="a8"
                        x3="4.12638"
                        xFract="0.42396634"
                        y3="1.5871"
                        yFract="0.35320346"
                        z3="7.31245"
                        zFract="0.38133006"/>
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                        id="a9"
                        x3="1.69447"
                        xFract="0.17409891"
                        y3="0.12529"
                        yFract="0.09819777"
                        z3="1.0000"
                        zFract="0.05214806"/>
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                        id="a10"
                        x3="0.0494"
                        xFract="0.00507562"
                        y3="2.91188"
                        yFract="0.26163714"
                        z3="2.97419"
                        zFract="0.15509823"/>
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                        id="a11"
                        x3="0.29617"
                        xFract="0.03043009"
                        y3="0.15735"
                        yFract="0.02921606"
                        z3="9.32748"
                        zFract="0.48640996"/>
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                        id="a12"
                        x3="8.8759"
                        xFract="0.91195741"
                        y3="1.3763"
                        yFract="0.57844199"
                        z3="7.28162"
                        zFract="0.37972233"/>
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                        id="a13"
                        x3="6.56087"
                        xFract="0.67409885"
                        y3="5.74453"
                        yFract="0.84819819"
                        z3="1.0000"
                        zFract="0.05214806"/>
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                        id="a14"
                        x3="6.64685"
                        xFract="0.6829329"
                        y3="5.63058"
                        yFract="0.84247593"
                        z3="7.2190"
                        zFract="0.37645682"/>
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                        id="a15"
                        x3="1.75693"
                        xFract="0.18051638"
                        y3="0.20205"
                        yFract="0.10823662"
                        z3="7.24744"
                        zFract="0.37793991"/>
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                        id="a16"
                        x3="0.11795"
                        xFract="0.01211881"
                        y3="2.86008"
                        yFract="0.26054956"
                        z3="9.36493"
                        zFract="0.4883629"/>
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                        id="a17"
                        x3="0.01161"
                        xFract="0.00119287"
                        y3="0.17312"
                        yFract="0.01600067"
                        z3="3.00953"
                        zFract="0.15694114"/>
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                        id="a18"
                        x3="3.36243"
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                        y3="0.20035"
                        yFract="0.19056418"
                        z3="5.19132"
                        zFract="0.27071725"/>
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                        zFract="0.15426021"/>
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                        y3="0.15625"
                        yFract="0.26276007"
                        z3="3.05846"
                        zFract="0.15949275"/>
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                        zFract="0.37504726"/>
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                        zFract="0.26800659"/>
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                        yFract="0.58884787"
                        z3="7.29181"
                        zFract="0.38025372"/>
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                        id="a26"
                        x3="2.50711"
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                        y3="7.17357"
                        yFract="0.7671018"
                        z3="9.33261"
                        zFract="0.48667748"/>
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                        id="a27"
                        x3="1.69447"
                        xFract="0.17409891"
                        y3="8.55414"
                        yFract="0.84819754"
                        z3="1.0000"
                        zFract="0.05214806"/>
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                        id="a28"
                        x3="3.3143"
                        xFract="0.3405289"
                        y3="5.68832"
                        yFract="0.67641164"
                        z3="5.14647"
                        zFract="0.26837841"/>
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                        x3="7.4670"
                        xFract="0.76719949"
                        y3="4.36226"
                        yFract="0.77175401"
                        z3="9.29007"
                        zFract="0.4844591"/>
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                        id="a30"
                        x3="4.97437"
                        xFract="0.51109336"
                        y3="5.6840"
                        yFract="0.76130948"
                        z3="3.04824"
                        zFract="0.15895979"/>
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                        id="a31"
                        x3="8.24268"
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                        y3="5.81917"
                        yFract="0.94123873"
                        z3="5.15256"
                        zFract="0.26869599"/>
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                        x3="2.4717"
                        xFract="0.25395567"
                        y3="-1.16793"
                        yFract="0.02305533"
                        z3="2.9256"
                        zFract="0.15256435"/>
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                        z3="1.0000"
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                        y3="2.96027"
                        yFract="0.43336591"
                        z3="5.21349"
                        zFract="0.27187337"/>
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                        x3="1.69199"
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                        y3="3.00937"
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                        z3="7.42606"
                        zFract="0.3872546"/>
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                        x3="5.01989"
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                        y3="-0.03926"
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                        zFract="0.48585458"/>
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                        id="a39"
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                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a81" order="S"/>
                  <bond atomRefs2="a62 a80" order="S"/>
                  <bond atomRefs2="a62 a79" order="S"/>
                  <bond atomRefs2="a63 a76" order="S"/>
                  <bond atomRefs2="a63 a80" order="S"/>
                  <bond atomRefs2="a63 a81" order="S"/>
                  <bond atomRefs2="a64 a77" order="S"/>
                  <bond atomRefs2="a64 a81" order="S"/>
                  <bond atomRefs2="a65 a80" order="S"/>
                  <bond atomRefs2="a69 a76" order="S"/>
                  <bond atomRefs2="a69 a78" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a71 a75" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a76 a81" order="S"/>
               </bondArray>
               <formula concise="HCo8Fe5Mo16Ni17Pt17Ru17">
                  <atomArray count="1 8 5 16 17 17 17" elementType="H Co Fe Mo Ni Pt Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">8318.034400000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
