<?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">
         <dummy/>
         <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">6.2.0</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Jan21 (build Sep 03 2021 22:41:43) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T15:28:49.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.516792648300722</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792384238958</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">7.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">7.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="-0.90568918"
                        xFract="0.337104"
                        y3="-0.1084571"
                        yFract="0.337104"
                        z3="14.79905347"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="-2.15661368"
                        xFract="0.337104"
                        y3="-0.1084571"
                        yFract="0.837104"
                        z3="24.98089432"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="-0.90568918"
                        xFract="0.837104"
                        y3="-0.1084571"
                        yFract="0.337104"
                        z3="25.05744947"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="-2.15661368"
                        xFract="0.837104"
                        y3="-0.1084571"
                        yFract="0.837104"
                        z3="35.23929032"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="-1.40558822"
                        xFract="0.487103"
                        y3="-0.325393"
                        yFract="0.487103"
                        z3="22.96745181"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="-2.65651273"
                        xFract="0.487104"
                        y3="-0.325393"
                        yFract="0.987103"
                        z3="33.14931318"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="-1.40558822"
                        xFract="0.987104"
                        y3="-0.325393"
                        yFract="0.487103"
                        z3="33.22586833"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="-2.65651273"
                        xFract="0.987103"
                        y3="-0.325393"
                        yFract="0.987103"
                        z3="43.40768866"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="-0.65405147"
                        xFract="0.13720746"
                        y3="-0.54097958"
                        yFract="0.13720746"
                        z3="10.68725856"
                        zFract="0.24937301"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="-1.90497597"
                        xFract="0.13720746"
                        y3="-0.54097958"
                        yFract="0.63720746"
                        z3="20.8690994"
                        zFract="0.24937301"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="-0.65405147"
                        xFract="0.63720746"
                        y3="-0.54097958"
                        yFract="0.13720746"
                        z3="20.94565456"
                        zFract="0.24937301"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="-1.90497597"
                        xFract="0.63720746"
                        y3="-0.54097958"
                        yFract="0.63720746"
                        z3="31.1274954"
                        zFract="0.24937301"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="-1.15322241"
                        xFract="0.28743506"
                        y3="-0.7556525"
                        yFract="0.28743506"
                        z3="18.8437596"
                        zFract="0.34832985"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="-2.40414691"
                        xFract="0.28743506"
                        y3="-0.7556525"
                        yFract="0.78743506"
                        z3="29.02560045"
                        zFract="0.34832985"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="-1.15322241"
                        xFract="0.78743506"
                        y3="-0.7556525"
                        yFract="0.28743506"
                        z3="29.1021556"
                        zFract="0.34832985"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="-2.40414691"
                        xFract="0.78743506"
                        y3="-0.7556525"
                        yFract="0.78743506"
                        z3="39.28399645"
                        zFract="0.34832985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
               </bondArray>
               <formula concise="Ni16">
                  <atomArray count="16" elementType="Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">160.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Ni|06Sep2000</array>
                  <array dictRef="cc:atomType" size="1">Ni</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">58.690</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">10.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">16</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1664">-9.5625 -8.2226 -6.6317 -6.0145 -5.7814 -5.7812 -5.7812 -5.6581 -5.6581 -5.6581 -5.3167 -5.3166 -5.3166 -5.1659 -5.1659 -5.1659 -5.1201 -5.1200 -5.1200 -4.6926 -4.6925 -4.6925 -3.9589 -3.9589 -3.9587 -3.8327 -3.7869 -3.7869 -3.7868 -3.7781 -3.7038 -3.7037 -3.6858 -3.6857 -3.5885 -3.5884 -3.5884 -3.4510 -3.4494 -3.4493 -3.4128 -3.4127 -3.3626 -3.3625 -3.3625 -2.9875 -2.9874 -2.9874 -2.9850 -2.9850 -2.9848 -2.6645 -2.6643 -2.5170 -2.5167 -2.3575 -2.3573 -2.3573 -2.3416 -2.3416 -2.3416 -2.1474 -2.1473 -2.1465 -2.1465 -2.1464 -2.0314 -2.0314 -2.0313 -2.0269 -2.0269 -2.0269 -2.0152 -2.0151 -1.9827 -1.9827 -1.9827 -1.9080 -1.8420 -1.8420 -1.8420 -1.8323 -1.8323 -1.8323 -0.9205 -0.5653 -0.5650 -0.5650 0.5857 0.5859 0.5859 1.2292 1.2292 1.2298 1.3932 1.3932 1.3941 3.0335 3.1222 4.6433 4.6439 4.6439 4.8157 5.2512 -9.3910 -8.0594 -6.4821 -5.8949 -5.8692 -5.7201 -5.7200 -5.6643 -5.5920 -5.5920 -5.2808 -5.2560 -5.2559 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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="48"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.011194 -0.006479 0.115306 -0.011194 -0.006479 0.115306 -0.011194 -0.006479 0.115306 -0.011194 -0.006479 0.115306 0.004814 0.002787 -0.107704 0.004814 0.002787 -0.107704 0.004814 0.002787 -0.107704 0.004814 0.002787 -0.107704 0.001233 0.000714 -0.001962 0.001233 0.000714 -0.001962 0.001233 0.000714 -0.001962 0.001233 0.000714 -0.001962 0.005146 0.002979 -0.005640 0.005146 0.002979 -0.005640 0.005146 0.002979 -0.005640 0.005146 0.002979 -0.005640</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <array dataType="xsd:double" dictRef="v:coefftotal" size="16">0.682 0.682 0.682 0.682 0.693 0.693 0.693 0.693 0.693 0.693 0.693 0.693 0.683 0.683 0.683 0.683</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.105</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.416</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">11.525</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">11.004</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-50.98580992</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-50.94837172</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-50.97333052</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.3388</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.516792</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
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                        y3="1.4626"
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                        z3="1.23219"
                        zFract="0.04999484"/>
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                        z3="1.3853"
                        zFract="0.04999486"/>
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                        z3="1.3853"
                        zFract="0.04999485"/>
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                        zFract="0.04999484"/>
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                        x3="4.89765"
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                        zFract="0.14999509"/>
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                        z3="3.52885"
                        zFract="0.14999511"/>
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                        x3="7.39948"
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                        y3="4.28276"
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                        z3="3.68196"
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                        x3="4.77661"
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Ni16">
                  <atomArray count="16" elementType="Ni"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">939.0944</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
