<?xml version="1.0" encoding="UTF-8"?>
<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">
      <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>
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               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <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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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
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                  <scalar dataType="xsd:string">PE</scalar>
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                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:lhfone">
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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">-847.15946033</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-847.08318083</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-847.12132058</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">3.0065</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4433870E-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="Co"
                        id="a1"
                        x3="2.54307"
                        xFract="0.41154475"
                        y3="3.93184"
                        yFract="0.38820014"
                        z3="9.93108"
                        zFract="0.3972432"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.47839"
                        xFract="0.05263208"
                        y3="0.23756"
                        yFract="0.02345488"
                        z3="10.93043"
                        zFract="0.4372172"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.84303"
                        xFract="0.54090124"
                        y3="9.49674"
                        yFract="0.93763627"
                        z3="11.05459"
                        zFract="0.4421836"/>
                  <atom elementType="H"
                        id="a4"
                        x3="5.37809"
                        xFract="0.66570864"
                        y3="4.16998"
                        yFract="0.41171228"
                        z3="11.21078"
                        zFract="0.4484312"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.40906"
                        xFract="0.18638646"
                        y3="4.4841"
                        yFract="0.44272611"
                        z3="11.17388"
                        zFract="0.4469552"/>
                  <atom elementType="H"
                        id="a6"
                        x3="6.23848"
                        xFract="0.93267913"
                        y3="8.0877"
                        yFract="0.79851832"
                        z3="11.22338"
                        zFract="0.4489352"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.84492"
                        xFract="0.12217863"
                        y3="7.40249"
                        yFract="0.73086587"
                        z3="11.20997"
                        zFract="0.4483988"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.12989"
                        xFract="0.6412508"
                        y3="7.56854"
                        yFract="0.74726039"
                        z3="11.2712"
                        zFract="0.450848"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.18444"
                        xFract="0.52337135"
                        y3="5.0862"
                        yFract="0.50217291"
                        z3="10.94263"
                        zFract="0.4377052"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.69804"
                        xFract="0.2851779"
                        y3="1.10364"
                        yFract="0.10896507"
                        z3="11.15848"
                        zFract="0.4463392"/>
                  <atom elementType="H"
                        id="a11"
                        x3="9.17871"
                        xFract="0.93482694"
                        y3="3.03858"
                        yFract="0.3000064"
                        z3="11.18598"
                        zFract="0.4474392"/>
                  <atom elementType="H"
                        id="a12"
                        x3="5.43672"
                        xFract="0.54203047"
                        y3="1.56311"
                        yFract="0.15432966"
                        z3="11.4091"
                        zFract="0.456364"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.32709"
                        xFract="0.37844479"
                        y3="3.63543"
                        yFract="0.35893486"
                        z3="11.36119"
                        zFract="0.4544476"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.11547"
                        xFract="0.13341467"
                        y3="2.50255"
                        yFract="0.24708286"
                        z3="11.17131"
                        zFract="0.4468524"/>
                  <atom elementType="H"
                        id="a15"
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                  <bond atomRefs2="a72 a135" order="S"/>
                  <bond atomRefs2="a72 a106" order="S"/>
                  <bond atomRefs2="a73 a101" order="S"/>
                  <bond atomRefs2="a73 a104" order="S"/>
                  <bond atomRefs2="a73 a124" order="S"/>
                  <bond atomRefs2="a74 a83" order="S"/>
                  <bond atomRefs2="a74 a88" order="S"/>
                  <bond atomRefs2="a74 a123" order="S"/>
                  <bond atomRefs2="a74 a111" order="S"/>
                  <bond atomRefs2="a74 a118" order="S"/>
                  <bond atomRefs2="a75 a143" order="S"/>
                  <bond atomRefs2="a75 a142" order="S"/>
                  <bond atomRefs2="a76 a90" order="S"/>
                  <bond atomRefs2="a77 a136" order="S"/>
                  <bond atomRefs2="a77 a108" order="S"/>
                  <bond atomRefs2="a77 a114" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a78 a101" order="S"/>
                  <bond atomRefs2="a78 a139" order="S"/>
                  <bond atomRefs2="a78 a102" order="S"/>
                  <bond atomRefs2="a78 a122" order="S"/>
                  <bond atomRefs2="a79 a119" order="S"/>
                  <bond atomRefs2="a79 a95" order="S"/>
                  <bond atomRefs2="a80 a136" order="S"/>
                  <bond atomRefs2="a80 a127" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a108" order="S"/>
                  <bond atomRefs2="a81 a111" order="S"/>
                  <bond atomRefs2="a81 a91" order="S"/>
                  <bond atomRefs2="a81 a141" order="S"/>
                  <bond atomRefs2="a81 a109" order="S"/>
                  <bond atomRefs2="a82 a135" order="S"/>
                  <bond atomRefs2="a82 a115" order="S"/>
                  <bond atomRefs2="a82 a104" order="S"/>
                  <bond atomRefs2="a83 a125" order="S"/>
                  <bond atomRefs2="a83 a118" order="S"/>
                  <bond atomRefs2="a85 a97" order="S"/>
                  <bond atomRefs2="a86 a106" order="S"/>
                  <bond atomRefs2="a87 a112" order="S"/>
                  <bond atomRefs2="a87 a109" order="S"/>
                  <bond atomRefs2="a88 a141" order="S"/>
                  <bond atomRefs2="a89 a120" order="S"/>
                  <bond atomRefs2="a89 a102" order="S"/>
                  <bond atomRefs2="a89 a92" order="S"/>
                  <bond atomRefs2="a89 a142" order="S"/>
                  <bond atomRefs2="a89 a90" order="S"/>
                  <bond atomRefs2="a89 a144" order="S"/>
                  <bond atomRefs2="a89 a141" order="S"/>
                  <bond atomRefs2="a90 a147" order="S"/>
                  <bond atomRefs2="a90 a144" order="S"/>
                  <bond atomRefs2="a90 a141" order="S"/>
                  <bond atomRefs2="a90 a143" order="S"/>
                  <bond atomRefs2="a91 a123" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a91 a138" order="S"/>
                  <bond atomRefs2="a91 a141" order="S"/>
                  <bond atomRefs2="a93 a120" order="S"/>
                  <bond atomRefs2="a93 a121" order="S"/>
                  <bond atomRefs2="a94 a137" order="S"/>
                  <bond atomRefs2="a94 a145" order="S"/>
                  <bond atomRefs2="a94 a113" order="S"/>
                  <bond atomRefs2="a94 a103" order="S"/>
                  <bond atomRefs2="a95 a119" order="S"/>
                  <bond atomRefs2="a95 a114" order="S"/>
                  <bond atomRefs2="a95 a99" order="S"/>
                  <bond atomRefs2="a95 a97" order="S"/>
                  <bond atomRefs2="a95 a146" order="S"/>
                  <bond atomRefs2="a95 a131" order="S"/>
                  <bond atomRefs2="a96 a116" order="S"/>
                  <bond atomRefs2="a96 a138" order="S"/>
                  <bond atomRefs2="a97 a119" order="S"/>
                  <bond atomRefs2="a97 a126" order="S"/>
                  <bond atomRefs2="a97 a146" order="S"/>
                  <bond atomRefs2="a98 a133" order="S"/>
                  <bond atomRefs2="a98 a113" order="S"/>
                  <bond atomRefs2="a99 a131" order="S"/>
                  <bond atomRefs2="a99 a137" order="S"/>
                  <bond atomRefs2="a100 a132" order="S"/>
                  <bond atomRefs2="a100 a128" order="S"/>
                  <bond atomRefs2="a101 a104" order="S"/>
                  <bond atomRefs2="a101 a122" order="S"/>
                  <bond atomRefs2="a103 a104" order="S"/>
                  <bond atomRefs2="a103 a137" order="S"/>
                  <bond atomRefs2="a103 a117" order="S"/>
               </bondArray>
               <formula concise="H19CoNi83P44">
                  <atomArray count="19 1 83 44" elementType="H Co Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6293.330884000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
