<?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">2024-06-27T12:22:17.000</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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                  <bond atomRefs2="a96 a97" order="S"/>
                  <bond atomRefs2="a96 a110" order="S"/>
               </bondArray>
               <formula concise="H12CuNi83P44">
                  <atomArray count="12 1 83 44" elementType="H Cu Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6297.943684000015</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">1073.0000</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>
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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:lhfcalc">
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               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE P 06Sep2000</array>
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            </module>
         </module>
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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">-819.70326564</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-819.60869688</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-819.65598126</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.8621</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5374113E-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="Cu"
                        id="a1"
                        x3="5.52323"
                        xFract="0.5501122"
                        y3="1.57698"
                        yFract="0.15569908"
                        z3="6.77561"
                        zFract="0.2710244"/>
                  <atom elementType="H"
                        id="a2"
                        x3="8.39444"
                        xFract="0.77127836"
                        y3="1.08401"
                        yFract="0.10702695"
                        z3="11.30654"
                        zFract="0.4522616"/>
                  <atom elementType="H"
                        id="a3"
                        x3="2.59267"
                        xFract="0.27601226"
                        y3="1.10048"
                        yFract="0.10865307"
                        z3="11.2231"
                        zFract="0.448924"/>
                  <atom elementType="H"
                        id="a4"
                        x3="2.98879"
                        xFract="0.63108964"
                        y3="7.6071"
                        yFract="0.75106751"
                        z3="11.23601"
                        zFract="0.4494404"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.80277"
                        xFract="0.12917609"
                        y3="7.47123"
                        yFract="0.73765273"
                        z3="11.2192"
                        zFract="0.448768"/>
                  <atom elementType="H"
                        id="a6"
                        x3="5.90677"
                        xFract="0.90057684"
                        y3="8.01195"
                        yFract="0.79103934"
                        z3="11.2212"
                        zFract="0.448848"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.43317"
                        xFract="0.18066691"
                        y3="4.4100"
                        yFract="0.43541004"
                        z3="11.23325"
                        zFract="0.44933"/>
                  <atom elementType="H"
                        id="a8"
                        x3="5.5826"
                        xFract="0.69841137"
                        y3="4.47821"
                        yFract="0.44214458"
                        z3="11.25997"
                        zFract="0.4503988"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.15328"
                        xFract="0.41508591"
                        y3="8.14281"
                        yFract="0.80395946"
                        z3="11.24058"
                        zFract="0.4496232"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.31091"
                        xFract="0.0401141"
                        y3="0.27407"
                        yFract="0.0270596"
                        z3="10.9569"
                        zFract="0.438276"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.23101"
                        xFract="0.53315483"
                        y3="5.20372"
                        yFract="0.51377595"
                        z3="10.9674"
                        zFract="0.438696"/>
                  <atom elementType="H"
                        id="a12"
                        x3="8.99825"
                        xFract="0.92746861"
                        y3="3.20209"
                        yFract="0.31615014"
                        z3="11.24699"
                        zFract="0.4498796"/>
                  <atom elementType="H"
                        id="a13"
                        x3="5.99783"
                        xFract="0.62821949"
                        y3="2.33715"
                        yFract="0.23075251"
                        z3="11.22554"
                        zFract="0.4490216"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="1.63493"
                        xFract="0.24669592"
                        y3="2.16548"
                        yFract="0.21380311"
                        z3="8.35716"
                        zFract="0.3342864"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-3.25134"
                        xFract="0.04741003"
                        y3="6.59186"
                        yFract="0.65083039"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.5201"
                        xFract="0.54741032"
                        y3="1.52767"
                        yFract="0.15083058"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="4.52446"
                        xFract="0.54740987"
                        y3="3.25216"
                        yFract="0.32109368"
                        z3="1.70154"
                        zFract="0.0680616"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="-1.23054"
                        xFract="0.05920946"
                        y3="3.33075"
                        yFract="0.32885306"
                        z3="8.35543"
                        zFract="0.3342172"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="8.44391"
                        xFract="0.91829415"
                        y3="3.97639"
                        yFract="0.39259867"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ni"
                        id="a20"
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                  <bond atomRefs2="a87 a132" order="S"/>
                  <bond atomRefs2="a87 a93" order="S"/>
                  <bond atomRefs2="a87 a125" order="S"/>
                  <bond atomRefs2="a87 a114" order="S"/>
                  <bond atomRefs2="a87 a107" order="S"/>
                  <bond atomRefs2="a88 a97" order="S"/>
                  <bond atomRefs2="a89 a129" order="S"/>
                  <bond atomRefs2="a89 a131" order="S"/>
                  <bond atomRefs2="a89 a127" order="S"/>
                  <bond atomRefs2="a90 a94" order="S"/>
                  <bond atomRefs2="a90 a117" order="S"/>
                  <bond atomRefs2="a90 a108" order="S"/>
                  <bond atomRefs2="a90 a133" order="S"/>
                  <bond atomRefs2="a90 a93" order="S"/>
                  <bond atomRefs2="a91 a94" order="S"/>
                  <bond atomRefs2="a91 a95" order="S"/>
                  <bond atomRefs2="a91 a123" order="S"/>
                  <bond atomRefs2="a91 a133" order="S"/>
                  <bond atomRefs2="a93 a132" order="S"/>
                  <bond atomRefs2="a93 a125" order="S"/>
                  <bond atomRefs2="a94 a133" order="S"/>
                  <bond atomRefs2="a96 a118" order="S"/>
                  <bond atomRefs2="a96 a97" order="S"/>
                  <bond atomRefs2="a96 a110" order="S"/>
               </bondArray>
               <formula concise="H12CuNi83P44">
                  <atomArray count="12 1 83 44" elementType="H Cu Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6297.943684000015</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
