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<module xmlns="http://www.xml-cml.org/schema"
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        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">
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         <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 dictRef="cc:subversion">
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               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <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="a85 a96" order="S"/>
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                  <bond atomRefs2="a86 a87" order="S"/>
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                  <bond atomRefs2="a93 a122" order="S"/>
               </bondArray>
               <formula concise="H9MnNi83P44">
                  <atomArray count="9 1 83 44" elementType="H Mn Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6289.335733000015</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">1066.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</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="4">PAW_PBE H 15Jun2001|PAW_PBE Mn 06Sep2000|PAW_PBE Ni 02Aug2007|PAW_PBE P 06Sep2000</array>
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            </module>
         </module>
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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">-815.42345751</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-815.33787566</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-815.38066658</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.8086</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7017807E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.695250227</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.695250226578766</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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>
                  <atom elementType="H"
                        id="a1"
                        x3="2.70982"
                        xFract="0.27967818"
                        y3="0.97183"
                        yFract="0.09595114"
                        z3="11.25842"
                        zFract="0.4503368"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.80695"
                        xFract="0.1292215"
                        y3="7.47939"
                        yFract="0.73845839"
                        z3="11.1929"
                        zFract="0.447716"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.91608"
                        xFract="0.90186408"
                        y3="8.0219"
                        yFract="0.79202172"
                        z3="11.20304"
                        zFract="0.4481216"/>
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                        id="a4"
                        x3="-0.55055"
                        xFract="0.17102133"
                        y3="4.41792"
                        yFract="0.436192"
                        z3="11.22333"
                        zFract="0.4489332"/>
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                        id="a5"
                        x3="5.54832"
                        xFract="0.69459167"
                        y3="4.46021"
                        yFract="0.4403674"
                        z3="11.26077"
                        zFract="0.4504308"/>
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                        id="a6"
                        x3="0.1339"
                        xFract="0.41376748"
                        y3="8.14967"
                        yFract="0.80463677"
                        z3="11.19577"
                        zFract="0.4478308"/>
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                        id="a7"
                        x3="0.38384"
                        xFract="0.0468841"
                        y3="0.28489"
                        yFract="0.02812788"
                        z3="10.96539"
                        zFract="0.4386156"/>
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                        id="a8"
                        x3="3.31221"
                        xFract="0.54858782"
                        y3="5.3757"
                        yFract="0.53075595"
                        z3="11.00523"
                        zFract="0.4402092"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.95644"
                        xFract="0.6325029"
                        y3="7.69176"
                        yFract="0.7594262"
                        z3="11.23174"
                        zFract="0.4492696"/>
                  <atom elementType="Mn"
                        id="a10"
                        x3="2.59409"
                        xFract="0.41723121"
                        y3="3.95866"
                        yFract="0.39084814"
                        z3="10.06678"
                        zFract="0.4026712"/>
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                        id="a11"
                        x3="5.5201"
                        xFract="0.91829427"
                        y3="9.04058"
                        yFract="0.89259848"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="-4.24698"
                        xFract="0.04741007"
                        y3="8.31636"
                        yFract="0.82109448"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        id="a13"
                        x3="1.60065"
                        xFract="0.54741049"
                        y3="8.31636"
                        yFract="0.82109448"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        id="a14"
                        x3="-0.95697"
                        xFract="0.18093752"
                        y3="5.32273"
                        yFract="0.5255261"
                        z3="9.94387"
                        zFract="0.3977548"/>
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                        id="a15"
                        x3="7.78516"
                        xFract="0.67652564"
                        y3="0.21993"
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                        zFract="0.1361232"/>
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                        x3="-1.34747"
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                        yFract="0.32055262"
                        z3="8.3792"
                        zFract="0.335168"/>
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                        y3="3.25216"
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                        z3="5.10461"
                        zFract="0.2041844"/>
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                        x3="-0.32752"
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                        x3="2.61971"
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                        y3="3.94887"
                        yFract="0.38988155"
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                        y3="0.21993"
                        yFract="0.02171422"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="2.25189"
                        yFract="0.22233458"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        x3="-1.32316"
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                        y3="3.25216"
                        yFract="0.32109368"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a26"
                        x3="-0.32752"
                        xFract="0.04741076"
                        y3="1.52767"
                        yFract="0.15083058"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="1.93753"
                        xFract="0.17652522"
                        y3="0.21993"
                        yFract="0.02171422"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a28"
                        x3="2.59629"
                        xFract="0.41829458"
                        y3="3.97639"
                        yFract="0.39259867"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a29"
                        x3="1.02594"
                        xFract="0.34296292"
                        y3="5.17034"
                        yFract="0.51048026"
                        z3="8.34616"
                        zFract="0.3338464"/>
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                        id="a30"
                        x3="-0.30487"
                        xFract="0.0504878"
                        y3="1.55077"
                        yFract="0.1531113"
                        z3="9.96869"
                        zFract="0.3987476"/>
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                        id="a31"
                        x3="-4.29715"
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                        y3="8.35728"
                        yFract="0.82513461"
                        z3="8.3917"
                        zFract="0.335668"/>
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                        x3="2.55719"
                        xFract="0.54366734"
                        y3="6.58376"
                        yFract="0.65003066"
                        z3="10.05654"
                        zFract="0.4022616"/>
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                        x3="-3.27577"
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                        x3="5.5201"
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         </module>
      </module>
   </module>
</module>
