<?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">
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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>
         </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">
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:voskown">
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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">-845.34358945</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-845.25822564</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-845.30090754</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">3.0270</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2442413E-05</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="3.18564"
                        xFract="0.52891066"
                        y3="5.19633"
                        yFract="0.51304632"
                        z3="10.98465"
                        zFract="0.439386"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.78549"
                        xFract="0.53940731"
                        y3="9.56614"
                        yFract="0.9444883"
                        z3="11.0638"
                        zFract="0.442552"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.33455"
                        xFract="0.66392387"
                        y3="4.20924"
                        yFract="0.41558852"
                        z3="11.25863"
                        zFract="0.4503452"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.48548"
                        xFract="0.18052702"
                        y3="4.49777"
                        yFract="0.44407579"
                        z3="11.18729"
                        zFract="0.4474916"/>
                  <atom elementType="H"
                        id="a5"
                        x3="6.23057"
                        xFract="0.93217853"
                        y3="8.09126"
                        yFract="0.79886981"
                        z3="11.21902"
                        zFract="0.4487608"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.85228"
                        xFract="0.12050472"
                        y3="7.38133"
                        yFract="0.72877669"
                        z3="11.2052"
                        zFract="0.448208"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.09597"
                        xFract="0.63919958"
                        y3="7.58574"
                        yFract="0.74895859"
                        z3="11.2635"
                        zFract="0.45054"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.65299"
                        xFract="0.273296"
                        y3="0.94098"
                        yFract="0.09290525"
                        z3="11.19394"
                        zFract="0.4477576"/>
                  <atom elementType="H"
                        id="a9"
                        x3="8.45864"
                        xFract="0.77128516"
                        y3="0.97295"
                        yFract="0.09606172"
                        z3="11.24979"
                        zFract="0.4499916"/>
                  <atom elementType="H"
                        id="a10"
                        x3="9.1374"
                        xFract="0.93066137"
                        y3="3.02575"
                        yFract="0.29873967"
                        z3="11.1749"
                        zFract="0.446996"/>
                  <atom elementType="H"
                        id="a11"
                        x3="5.9488"
                        xFract="0.61925792"
                        y3="2.24054"
                        yFract="0.22121397"
                        z3="11.19715"
                        zFract="0.447886"/>
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                        id="a12"
                        x3="3.03025"
                        xFract="0.40536857"
                        y3="2.96291"
                        yFract="0.29253532"
                        z3="11.16733"
                        zFract="0.4466932"/>
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                        id="a13"
                        x3="0.09822"
                        xFract="0.13187109"
                        y3="2.50116"
                        yFract="0.24694562"
                        z3="11.19485"
                        zFract="0.447794"/>
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                        id="a14"
                        x3="1.26769"
                        xFract="0.43634225"
                        y3="6.64318"
                        yFract="0.65589734"
                        z3="11.20796"
                        zFract="0.4483184"/>
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                        id="a15"
                        x3="-1.4371"
                        xFract="0.31868262"
                        y3="8.94461"
                        yFract="0.88312313"
                        z3="11.23022"
                        zFract="0.4492088"/>
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                        id="a16"
                        x3="4.33927"
                        xFract="0.82373488"
                        y3="9.17037"
                        yFract="0.90541296"
                        z3="11.2119"
                        zFract="0.448476"/>
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                        id="a17"
                        x3="0.44433"
                        xFract="0.04924587"
                        y3="0.22796"
                        yFract="0.02250705"
                        z3="10.93151"
                        zFract="0.4372604"/>
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                        id="a18"
                        x3="5.46824"
                        xFract="0.77491532"
                        y3="6.22601"
                        yFract="0.61470913"
                        z3="11.27538"
                        zFract="0.4510152"/>
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                        id="a19"
                        x3="7.38008"
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                        y3="4.0907"
                        yFract="0.40388477"
                        z3="11.2330"
                        zFract="0.44932"/>
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                        id="a20"
                        x3="3.96773"
                        xFract="0.34653406"
                        y3="0.14735"
                        yFract="0.01454822"
                        z3="8.35567"
                        zFract="0.3342268"/>
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                        id="a21"
                        x3="2.59629"
                        xFract="0.54741045"
                        y3="6.59186"
                        yFract="0.65083039"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a22"
                        x3="4.86135"
                        xFract="0.67652626"
                        y3="5.28413"
                        yFract="0.52171502"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a23"
                        x3="2.59629"
                        xFract="0.54741045"
                        y3="6.59186"
                        yFract="0.65083039"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a24"
                        x3="1.60065"
                        xFract="0.54741049"
                        y3="8.31636"
                        yFract="0.82109448"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a25"
                        x3="4.49791"
                        xFract="0.54973275"
                        y3="3.3452"
                        yFract="0.33027974"
                        z3="8.33915"
                        zFract="0.333566"/>
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                        id="a26"
                        x3="5.5201"
                        xFract="0.91829427"
                        y3="9.04058"
                        yFract="0.89259848"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a27"
                        x3="8.42496"
                        xFract="0.91500822"
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                  <bond atomRefs2="a93 a117" order="S"/>
                  <bond atomRefs2="a94 a124" order="S"/>
                  <bond atomRefs2="a94 a95" order="S"/>
                  <bond atomRefs2="a94 a138" order="S"/>
                  <bond atomRefs2="a94 a147" order="S"/>
                  <bond atomRefs2="a94 a136" order="S"/>
                  <bond atomRefs2="a95 a104" order="S"/>
                  <bond atomRefs2="a95 a147" order="S"/>
                  <bond atomRefs2="a95 a136" order="S"/>
                  <bond atomRefs2="a96 a124" order="S"/>
                  <bond atomRefs2="a96 a126" order="S"/>
                  <bond atomRefs2="a96 a98" order="S"/>
                  <bond atomRefs2="a98 a126" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a98 a143" order="S"/>
                  <bond atomRefs2="a98 a137" order="S"/>
                  <bond atomRefs2="a99 a143" order="S"/>
                  <bond atomRefs2="a99 a144" order="S"/>
                  <bond atomRefs2="a99 a123" order="S"/>
                  <bond atomRefs2="a100 a133" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a101 a130" order="S"/>
                  <bond atomRefs2="a101 a134" order="S"/>
                  <bond atomRefs2="a102 a132" order="S"/>
                  <bond atomRefs2="a102 a115" order="S"/>
                  <bond atomRefs2="a102 a123" order="S"/>
                  <bond atomRefs2="a103 a143" order="S"/>
                  <bond atomRefs2="a103 a144" order="S"/>
               </bondArray>
               <formula concise="H19Ni84P44">
                  <atomArray count="19 84 44" elementType="H Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6293.091084000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
