<?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>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <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>
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               <formula concise="H25MnNi83P44">
                  <atomArray count="25 1 83 44" elementType="H Mn Ni P"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6289.335733000015</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ldipol">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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                         dictRef="v:pseudopotential"
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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">-867.60401421</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-867.53007628</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-867.56704524</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">3.1562</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4911469E-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>
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                        id="a1"
                        x3="2.40437"
                        xFract="0.66593404"
                        y3="9.32518"
                        yFract="0.92069773"
                        z3="11.26201"
                        zFract="0.4504804"/>
                  <atom elementType="H"
                        id="a2"
                        x3="6.23702"
                        xFract="0.54347889"
                        y3="0.20629"
                        yFract="0.02036751"
                        z3="11.00223"
                        zFract="0.4400892"/>
                  <atom elementType="H"
                        id="a3"
                        x3="5.65283"
                        xFract="0.69784721"
                        y3="4.34514"
                        yFract="0.42900625"
                        z3="11.24588"
                        zFract="0.4498352"/>
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                        id="a4"
                        x3="-0.46577"
                        xFract="0.16990039"
                        y3="4.24837"
                        yFract="0.41945192"
                        z3="11.11758"
                        zFract="0.4447032"/>
                  <atom elementType="H"
                        id="a5"
                        x3="6.23251"
                        xFract="0.93300888"
                        y3="8.10472"
                        yFract="0.80019874"
                        z3="11.16471"
                        zFract="0.4465884"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-2.80453"
                        xFract="0.12323889"
                        y3="7.35401"
                        yFract="0.72607932"
                        z3="11.2307"
                        zFract="0.449228"/>
                  <atom elementType="H"
                        id="a7"
                        x3="3.27339"
                        xFract="0.6480401"
                        y3="7.45752"
                        yFract="0.73629911"
                        z3="11.28007"
                        zFract="0.4512028"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.36889"
                        xFract="0.26092553"
                        y3="1.18247"
                        yFract="0.11674814"
                        z3="11.17451"
                        zFract="0.4469804"/>
                  <atom elementType="H"
                        id="a9"
                        x3="8.44832"
                        xFract="0.78203393"
                        y3="1.20856"
                        yFract="0.11932407"
                        z3="11.20561"
                        zFract="0.4482244"/>
                  <atom elementType="H"
                        id="a10"
                        x3="9.0549"
                        xFract="0.92868158"
                        y3="3.12854"
                        yFract="0.30888837"
                        z3="11.15305"
                        zFract="0.446122"/>
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                        id="a11"
                        x3="6.20388"
                        xFract="0.6506095"
                        y3="2.43381"
                        yFract="0.24029599"
                        z3="11.20013"
                        zFract="0.4480052"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.32948"
                        xFract="0.04272923"
                        y3="0.29488"
                        yFract="0.02911422"
                        z3="10.89789"
                        zFract="0.4359156"/>
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                        id="a13"
                        x3="3.12501"
                        xFract="0.43801293"
                        y3="3.46005"
                        yFract="0.34161916"
                        z3="11.37698"
                        zFract="0.4550792"/>
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                        id="a14"
                        x3="1.45829"
                        xFract="0.44640895"
                        y3="6.51697"
                        yFract="0.64343632"
                        z3="11.24686"
                        zFract="0.4498744"/>
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                        id="a15"
                        x3="-1.51424"
                        xFract="0.31571618"
                        y3="9.01813"
                        yFract="0.89038194"
                        z3="11.23962"
                        zFract="0.4495848"/>
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                        id="a16"
                        x3="4.41451"
                        xFract="0.8272917"
                        y3="9.1121"
                        yFract="0.89965983"
                        z3="11.26513"
                        zFract="0.4506052"/>
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                        id="a17"
                        x3="5.54697"
                        xFract="0.78222716"
                        y3="6.23776"
                        yFract="0.61586924"
                        z3="11.25693"
                        zFract="0.4502772"/>
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                        id="a18"
                        x3="8.3000"
                        xFract="0.96872967"
                        y3="5.24731"
                        yFract="0.5180797"
                        z3="10.97833"
                        zFract="0.4391332"/>
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                        id="a19"
                        x3="4.31385"
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                        z3="11.23952"
                        zFract="0.4495808"/>
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                        id="a20"
                        x3="3.34782"
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                        y3="5.13958"
                        yFract="0.50744325"
                        z3="10.96902"
                        zFract="0.4387608"/>
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                        id="a21"
                        x3="1.83549"
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                        y3="4.19074"
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                        z3="11.33989"
                        zFract="0.4535956"/>
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                        id="a22"
                        x3="-0.65732"
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                        y3="6.22615"
                        yFract="0.61472295"
                        z3="11.1934"
                        zFract="0.447736"/>
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                        id="a23"
                        x3="-3.49404"
                        xFract="0.15881928"
                        y3="9.26902"
                        yFract="0.91515292"
                        z3="11.17931"
                        zFract="0.4471724"/>
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                        id="a24"
                        x3="0.04387"
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                        y3="2.39825"
                        yFract="0.23678506"
                        z3="11.1435"
                        zFract="0.44574"/>
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                        id="a25"
                        x3="0.24826"
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                        y3="8.08264"
                        yFract="0.79801873"
                        z3="11.25804"
                        zFract="0.4503216"/>
                  <atom elementType="Mn"
                        id="a26"
                        x3="2.58574"
                        xFract="0.41537195"
                        y3="3.93546"
                        yFract="0.38855755"
                        z3="10.02629"
                        zFract="0.4010516"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="2.62994"
                        xFract="0.55071964"
                        y3="6.60061"
                        yFract="0.6516943"
                        z3="6.76439"
                        zFract="0.2705756"/>
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                        id="a28"
                        x3="7.49348"
                        xFract="0.74824515"
                        y3="2.17794"
                        yFract="0.21503332"
                        z3="8.41529"
                        zFract="0.3366116"/>
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                        id="a29"
                        x3="4.59488"
                        xFract="0.75139755"
                        y3="7.26232"
                        yFract="0.71702654"
                        z3="8.43599"
                        zFract="0.3374396"/>
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                        id="a30"
                        x3="4.86844"
                        xFract="0.67660772"
                        y3="5.2735"
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                  <bond atomRefs2="a94 a134" order="S"/>
                  <bond atomRefs2="a95 a114" order="S"/>
                  <bond atomRefs2="a95 a120" order="S"/>
                  <bond atomRefs2="a95 a127" order="S"/>
                  <bond atomRefs2="a95 a137" order="S"/>
                  <bond atomRefs2="a96 a116" order="S"/>
                  <bond atomRefs2="a96 a111" order="S"/>
                  <bond atomRefs2="a96 a151" order="S"/>
                  <bond atomRefs2="a96 a144" order="S"/>
                  <bond atomRefs2="a97 a104" order="S"/>
                  <bond atomRefs2="a97 a115" order="S"/>
                  <bond atomRefs2="a97 a129" order="S"/>
                  <bond atomRefs2="a98 a99" order="S"/>
                  <bond atomRefs2="a98 a133" order="S"/>
                  <bond atomRefs2="a98 a126" order="S"/>
                  <bond atomRefs2="a98 a135" order="S"/>
                  <bond atomRefs2="a99 a132" order="S"/>
                  <bond atomRefs2="a99 a103" order="S"/>
                  <bond atomRefs2="a100 a132" order="S"/>
                  <bond atomRefs2="a100 a101" order="S"/>
                  <bond atomRefs2="a100 a105" order="S"/>
                  <bond atomRefs2="a100 a135" order="S"/>
                  <bond atomRefs2="a101 a132" order="S"/>
                  <bond atomRefs2="a101 a133" order="S"/>
                  <bond atomRefs2="a101 a108" order="S"/>
                  <bond atomRefs2="a102 a132" order="S"/>
                  <bond atomRefs2="a102 a136" order="S"/>
                  <bond atomRefs2="a102 a105" order="S"/>
                  <bond atomRefs2="a102 a151" order="S"/>
                  <bond atomRefs2="a103 a134" order="S"/>
                  <bond atomRefs2="a103 a127" order="S"/>
                  <bond atomRefs2="a103 a126" order="S"/>
                  <bond atomRefs2="a103 a151" order="S"/>
                  <bond atomRefs2="a104 a115" order="S"/>
                  <bond atomRefs2="a104 a146" order="S"/>
                  <bond atomRefs2="a105 a144" order="S"/>
                  <bond atomRefs2="a106 a149" order="S"/>
                  <bond atomRefs2="a106 a109" order="S"/>
                  <bond atomRefs2="a106 a113" order="S"/>
                  <bond atomRefs2="a108 a152" order="S"/>
                  <bond atomRefs2="a109 a127" order="S"/>
               </bondArray>
               <formula concise="H25MnNi83P44">
                  <atomArray count="25 1 83 44" elementType="H Mn Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6289.335733000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
