<?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">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-08-02T13:01:28.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <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>
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                  <atomArray count="23 1 83 44" elementType="H Co Ni P"/>
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                  <scalar units="unit:dalton">6293.330884000015</scalar>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</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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                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1082.0000</scalar>
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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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">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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                         delimiter="|"
                         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">-859.77519739</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-859.69824722</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-859.73672230</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">3.1294</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6940141E-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="2.57105"
                        xFract="0.41433359"
                        y3="3.93987"
                        yFract="0.38899296"
                        z3="10.09186"
                        zFract="0.4036744"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-0.65069"
                        xFract="0.25554827"
                        y3="6.30361"
                        yFract="0.62237077"
                        z3="11.11089"
                        zFract="0.4444356"/>
                  <atom elementType="H"
                        id="a3"
                        x3="1.59775"
                        xFract="0.33744348"
                        y3="4.06813"
                        yFract="0.40165638"
                        z3="11.25225"
                        zFract="0.45009"/>
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                        id="a4"
                        x3="3.28786"
                        xFract="0.53741647"
                        y3="5.19158"
                        yFract="0.51257734"
                        z3="10.98582"
                        zFract="0.4394328"/>
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                        id="a5"
                        x3="4.40663"
                        xFract="0.44891699"
                        y3="1.4611"
                        yFract="0.14425796"
                        z3="11.16674"
                        zFract="0.4466696"/>
                  <atom elementType="H"
                        id="a6"
                        x3="8.32405"
                        xFract="0.97051997"
                        y3="5.24192"
                        yFract="0.51754753"
                        z3="10.99706"
                        zFract="0.4398824"/>
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                        id="a7"
                        x3="5.51062"
                        xFract="0.77902181"
                        y3="6.23579"
                        yFract="0.61567473"
                        z3="11.26078"
                        zFract="0.4504312"/>
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                        id="a8"
                        x3="4.35036"
                        xFract="0.82507164"
                        y3="9.17824"
                        yFract="0.90618999"
                        z3="11.20216"
                        zFract="0.4480864"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.31261"
                        xFract="0.32725373"
                        y3="8.90261"
                        yFract="0.87897637"
                        z3="11.25111"
                        zFract="0.4500444"/>
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                        id="a10"
                        x3="1.35339"
                        xFract="0.4483756"
                        y3="6.7385"
                        yFract="0.66530852"
                        z3="11.24071"
                        zFract="0.4496284"/>
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                        id="a11"
                        x3="0.06568"
                        xFract="0.12519624"
                        y3="2.42231"
                        yFract="0.23916057"
                        z3="11.17685"
                        zFract="0.447074"/>
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                        id="a12"
                        x3="3.21224"
                        xFract="0.43459367"
                        y3="3.2397"
                        yFract="0.31986347"
                        z3="11.26153"
                        zFract="0.4504612"/>
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                        id="a13"
                        x3="-3.38285"
                        xFract="0.17028195"
                        y3="9.30863"
                        yFract="0.91906371"
                        z3="11.21035"
                        zFract="0.448414"/>
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                        id="a14"
                        x3="8.9540"
                        xFract="0.91526759"
                        y3="3.03158"
                        yFract="0.29931528"
                        z3="11.20006"
                        zFract="0.4480024"/>
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                        id="a15"
                        x3="6.25696"
                        xFract="0.64919601"
                        y3="2.31324"
                        yFract="0.22839182"
                        z3="11.11692"
                        zFract="0.4446768"/>
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                        id="a16"
                        x3="0.34096"
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                        y3="0.26212"
                        yFract="0.02587975"
                        z3="10.92706"
                        zFract="0.4370824"/>
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                        id="a17"
                        x3="5.61597"
                        xFract="0.69113521"
                        y3="4.27302"
                        yFract="0.42188567"
                        z3="11.24201"
                        zFract="0.4496804"/>
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                        id="a18"
                        x3="-0.53083"
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                        y3="4.27062"
                        yFract="0.42164871"
                        z3="11.14432"
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                        x3="0.8363"
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                        zFract="0.4408216"/>
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                        id="a20"
                        x3="-2.77508"
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                        yFract="0.72831857"
                        z3="11.21673"
                        zFract="0.4486692"/>
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                        id="a21"
                        x3="3.12294"
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                        yFract="0.7509125"
                        z3="11.26401"
                        zFract="0.4505604"/>
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                        y3="1.21055"
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                        z3="11.19313"
                        zFract="0.4477252"/>
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                        id="a23"
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                        y3="1.00017"
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                        z3="11.21208"
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                        id="a24"
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                        y3="8.09862"
                        yFract="0.79959648"
                        z3="11.20351"
                        zFract="0.4481404"/>
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                        id="a25"
                        x3="4.58291"
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                        y3="3.33657"
                        yFract="0.32942768"
                        z3="8.41978"
                        zFract="0.3367912"/>
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                        id="a26"
                        x3="5.5201"
                        xFract="0.91829427"
                        y3="9.04058"
                        yFract="0.89259848"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a27"
                        x3="-0.98628"
                        xFract="0.17652584"
                        y3="5.28413"
                        yFract="0.52171502"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a28"
                        x3="-1.32316"
                        xFract="0.04741031"
                        y3="3.25216"
                        yFract="0.32109368"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        id="a29"
                        x3="9.77644"
                        xFract="0.84678963"
                        y3="0.21993"
                        yFract="0.02171422"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        id="a30"
                        x3="-4.25304"
                        xFract="0.04775286"
                        y3="8.3338"
                        yFract="0.82281637"
                        z3="8.36298"
                        zFract="0.3345192"/>
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                        id="a31"
                        x3="-0.95855"
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                        y3="5.24342"
                        yFract="0.51769563"
                        z3="9.95839"
                        zFract="0.3983356"/>
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                        id="a32"
                        x3="1.0050"
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                        y3="5.28413"
                        yFract="0.52171502"
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                        zFract="0.2041844"/>
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                        id="a33"
                        x3="1.0646"
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                  <bond atomRefs2="a102 a134" order="S"/>
                  <bond atomRefs2="a102 a151" order="S"/>
                  <bond atomRefs2="a103 a139" order="S"/>
                  <bond atomRefs2="a103 a134" order="S"/>
                  <bond atomRefs2="a103 a135" order="S"/>
                  <bond atomRefs2="a104 a139" order="S"/>
                  <bond atomRefs2="a104 a132" order="S"/>
                  <bond atomRefs2="a104 a105" order="S"/>
                  <bond atomRefs2="a105 a143" order="S"/>
                  <bond atomRefs2="a106 a139" order="S"/>
                  <bond atomRefs2="a107 a150" order="S"/>
                  <bond atomRefs2="a107 a114" order="S"/>
                  <bond atomRefs2="a107 a122" order="S"/>
                  <bond atomRefs2="a107 a120" order="S"/>
               </bondArray>
               <formula concise="H23CoNi83P44">
                  <atomArray count="23 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>
