<?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>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.57986959717903</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.370980107</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="a43 a52" order="S"/>
                  <bond atomRefs2="a43 a123" order="S"/>
                  <bond atomRefs2="a44 a99" order="S"/>
                  <bond atomRefs2="a44 a63" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a104" order="S"/>
                  <bond atomRefs2="a45 a122" order="S"/>
                  <bond atomRefs2="a45 a125" order="S"/>
                  <bond atomRefs2="a45 a73" order="S"/>
                  <bond atomRefs2="a45 a75" order="S"/>
                  <bond atomRefs2="a46 a90" order="S"/>
                  <bond atomRefs2="a46 a55" order="S"/>
                  <bond atomRefs2="a46 a108" order="S"/>
                  <bond atomRefs2="a46 a92" order="S"/>
                  <bond atomRefs2="a46 a53" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a107" order="S"/>
                  <bond atomRefs2="a46 a52" order="S"/>
                  <bond atomRefs2="a47 a90" order="S"/>
                  <bond atomRefs2="a47 a92" order="S"/>
                  <bond atomRefs2="a47 a106" order="S"/>
                  <bond atomRefs2="a47 a104" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
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                  <bond atomRefs2="a48 a106" order="S"/>
                  <bond atomRefs2="a48 a104" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
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                  <bond atomRefs2="a49 a55" order="S"/>
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                  <bond atomRefs2="a49 a84" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a102" order="S"/>
                  <bond atomRefs2="a49 a72" order="S"/>
                  <bond atomRefs2="a49 a116" order="S"/>
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                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a106" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a90" order="S"/>
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                  <bond atomRefs2="a52 a108" order="S"/>
                  <bond atomRefs2="a52 a123" order="S"/>
                  <bond atomRefs2="a53 a123" order="S"/>
                  <bond atomRefs2="a53 a107" order="S"/>
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                  <bond atomRefs2="a54 a106" order="S"/>
                  <bond atomRefs2="a55 a108" order="S"/>
                  <bond atomRefs2="a55 a92" order="S"/>
                  <bond atomRefs2="a55 a105" order="S"/>
                  <bond atomRefs2="a55 a84" order="S"/>
                  <bond atomRefs2="a55 a67" order="S"/>
                  <bond atomRefs2="a56 a62" order="S"/>
                  <bond atomRefs2="a56 a86" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a76" order="S"/>
                  <bond atomRefs2="a57 a73" order="S"/>
                  <bond atomRefs2="a57 a74" order="S"/>
                  <bond atomRefs2="a57 a81" order="S"/>
                  <bond atomRefs2="a57 a94" order="S"/>
                  <bond atomRefs2="a58 a67" order="S"/>
                  <bond atomRefs2="a58 a81" order="S"/>
                  <bond atomRefs2="a58 a116" order="S"/>
                  <bond atomRefs2="a58 a118" order="S"/>
                  <bond atomRefs2="a59 a98" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a59 a102" order="S"/>
                  <bond atomRefs2="a60 a118" order="S"/>
                  <bond atomRefs2="a60 a88" order="S"/>
                  <bond atomRefs2="a60 a115" order="S"/>
                  <bond atomRefs2="a60 a86" order="S"/>
                  <bond atomRefs2="a61 a99" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a111" order="S"/>
                  <bond atomRefs2="a61 a96" order="S"/>
                  <bond atomRefs2="a62 a115" order="S"/>
                  <bond atomRefs2="a62 a93" order="S"/>
                  <bond atomRefs2="a63 a99" order="S"/>
                  <bond atomRefs2="a63 a106" order="S"/>
                  <bond atomRefs2="a64 a76" order="S"/>
                  <bond atomRefs2="a64 a121" order="S"/>
                  <bond atomRefs2="a65 a79" order="S"/>
                  <bond atomRefs2="a65 a124" order="S"/>
                  <bond atomRefs2="a65 a104" order="S"/>
                  <bond atomRefs2="a66 a74" order="S"/>
                  <bond atomRefs2="a66 a114" order="S"/>
                  <bond atomRefs2="a66 a79" order="S"/>
                  <bond atomRefs2="a66 a80" order="S"/>
                  <bond atomRefs2="a66 a73" order="S"/>
                  <bond atomRefs2="a66 a75" order="S"/>
                  <bond atomRefs2="a67 a116" order="S"/>
                  <bond atomRefs2="a67 a113" order="S"/>
                  <bond atomRefs2="a67 a105" order="S"/>
                  <bond atomRefs2="a68 a101" order="S"/>
                  <bond atomRefs2="a68 a104" order="S"/>
                  <bond atomRefs2="a68 a92" order="S"/>
                  <bond atomRefs2="a69 a120" order="S"/>
                  <bond atomRefs2="a69 a85" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a85" order="S"/>
                  <bond atomRefs2="a70 a87" order="S"/>
                  <bond atomRefs2="a71 a101" order="S"/>
                  <bond atomRefs2="a71 a102" order="S"/>
                  <bond atomRefs2="a72 a101" order="S"/>
                  <bond atomRefs2="a72 a94" order="S"/>
                  <bond atomRefs2="a72 a93" order="S"/>
                  <bond atomRefs2="a72 a116" order="S"/>
                  <bond atomRefs2="a72 a114" order="S"/>
                  <bond atomRefs2="a73 a122" order="S"/>
                  <bond atomRefs2="a73 a76" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a114" order="S"/>
               </bondArray>
               <formula concise="H5CuNi67P52">
                  <atomArray count="5 1 67 52" elementType="H Cu Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5606.639372000015</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">946.0000</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 Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE P 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">Cu H Ni P</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.546 1.000 58.690 30.974</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 10.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">1 5 67 52</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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0.000151</matrix>
               </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">-724.93284388</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-724.87677609</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-724.90480998</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3664</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2992216E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">13.579869597</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.57986959717903</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">30.370980107</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="4.68084"
                        xFract="0.45971819"
                        y3="2.70559"
                        yFract="0.23005716"
                        z3="4.1879"
                        zFract="0.1378915"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-0.02059"
                        xFract="0.11825621"
                        y3="2.81717"
                        yFract="0.23954484"
                        z3="9.26466"
                        zFract="0.30504975"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-3.38768"
                        xFract="0.12194223"
                        y3="8.73584"
                        yFract="0.74281119"
                        z3="9.24204"
                        zFract="0.30430496"/>
                  <atom elementType="H"
                        id="a4"
                        x3="3.38891"
                        xFract="0.61925723"
                        y3="8.6958"
                        yFract="0.73940658"
                        z3="9.25077"
                        zFract="0.30459241"/>
                  <atom elementType="H"
                        id="a5"
                        x3="6.74445"
                        xFract="0.61369692"
                        y3="2.75305"
                        yFract="0.2340927"
                        z3="9.27374"
                        zFract="0.30534872"/>
                  <atom elementType="H"
                        id="a6"
                        x3="7.77497"
                        xFract="0.76691487"
                        y3="4.57198"
                        yFract="0.38875688"
                        z3="9.26539"
                        zFract="0.30507379"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.18686"
                        zFract="0.07200492"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.46734"
                        xFract="0.76840407"
                        y3="8.60394"
                        yFract="0.7315957"
                        z3="0.98143"
                        zFract="0.03231473"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="6.80045"
                        xFract="0.77162095"
                        y3="6.37059"
                        yFract="0.54169325"
                        z3="4.13951"
                        zFract="0.1362982"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="4.68267"
                        xFract="0.79309907"
                        y3="10.54388"
                        yFract="0.8965494"
                        z3="2.61704"
                        zFract="0.0861691"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.37244"
                        xFract="0.4991444"
                        y3="5.89915"
                        yFract="0.50160656"
                        z3="7.71563"
                        zFract="0.25404613"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="2.15436"
                        xFract="0.54560596"
                        y3="9.10175"
                        yFract="0.77392464"
                        z3="6.41691"
                        zFract="0.21128426"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="8.12376"
                        xFract="0.90044953"
                        y3="7.10873"
                        yFract="0.60445752"
                        z3="7.60103"
                        zFract="0.25027279"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.11253"
                        xFract="0.96319166"
                        y3="8.60394"
                        yFract="0.7315957"
                        z3="0.98143"
                        zFract="0.03231473"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-1.28046"
                        xFract="0.27104169"
                        y3="8.5930"
                        yFract="0.73066546"
                        z3="4.15368"
                        zFract="0.13676477"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="-2.14086"
                        xFract="0.22979109"
                        y3="9.1130"
                        yFract="0.77488123"
                        z3="6.4167"
                        zFract="0.21127734"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="1.32259"
                        xFract="0.46319127"
                        y3="8.60394"
                        yFract="0.7315957"
                        z3="0.98143"
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