<?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">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">2025-05-29T13:20:40.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <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>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03087541"
                        xFract="0.13805968"
                        y3="0.59196544"
                        yFract="0.13643787"
                        z3="5.22742846"
                        zFract="0.25069084"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.28024163"
                        xFract="0.13868446"
                        y3="2.76132969"
                        yFract="0.63643908"
                        z3="5.33730349"
                        zFract="0.2485742"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53280331"
                        xFract="0.63803726"
                        y3="0.59230677"
                        yFract="0.13651654"
                        z3="5.3804373"
                        zFract="0.25068507"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.78172721"
                        xFract="0.63861802"
                        y3="2.76128448"
                        yFract="0.63642866"
                        z3="5.49031773"
                        zFract="0.24857068"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15412101"
                        xFract="0.29703957"
                        y3="1.16250599"
                        yFract="0.26793767"
                        z3="7.44207678"
                        zFract="0.35429854"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.40786839"
                        xFract="0.28900555"
                        y3="3.4149153"
                        yFract="0.78707934"
                        z3="7.49089573"
                        zFract="0.34904955"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.6559152"
                        xFract="0.79704322"
                        y3="1.1623875"
                        yFract="0.26791036"
                        z3="7.59534223"
                        zFract="0.35430647"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.90994143"
                        xFract="0.78907377"
                        y3="3.4147198"
                        yFract="0.78703428"
                        z3="7.64442131"
                        zFract="0.34906946"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.339732"
                        xFract="0.44302278"
                        y3="1.95480953"
                        yFract="0.45055003"
                        z3="8.58857685"
                        zFract="0.4052752"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.84147145"
                        xFract="0.94300562"
                        y3="1.95477698"
                        yFract="0.45054253"
                        z3="8.74193699"
                        zFract="0.40528776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" 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 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O2">
                  <atomArray count="16 2" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">971.0932</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.013049400289608</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.013050090773081</scalar>
                  <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>
                  <atom elementType="Ni"
                        id="a1"
                        x3="2.52698619"
                        xFract="0.337104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.23219299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="3.77322319"
                        xFract="0.337104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="5.02883019"
                        xFract="0.837104"
                        y3="1.46259919"
                        yFract="0.337104"
                        z3="1.38530299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="6.27506719"
                        xFract="0.837104"
                        y3="3.63195819"
                        yFract="0.837104"
                        z3="1.53841299"
                        zFract="0.049995"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="3.651403"
                        xFract="0.487103"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.37573758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="4.897645"
                        xFract="0.487104"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="6.153252"
                        xFract="0.987104"
                        y3="2.11340255"
                        yFract="0.487103"
                        z3="3.52884788"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="7.399484"
                        xFract="0.987103"
                        y3="4.28276155"
                        yFract="0.987103"
                        z3="3.68195758"
                        zFract="0.149995"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="1.03087541"
                        xFract="0.13805968"
                        y3="0.59196544"
                        yFract="0.13643787"
                        z3="5.22742838"
                        zFract="0.25069084"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="2.2802416"
                        xFract="0.13868446"
                        y3="2.76132968"
                        yFract="0.63643908"
                        z3="5.33730342"
                        zFract="0.2485742"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.53280331"
                        xFract="0.63803726"
                        y3="0.59230676"
                        yFract="0.13651654"
                        z3="5.3804372"
                        zFract="0.25068506"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="4.7817272"
                        xFract="0.63861802"
                        y3="2.7612845"
                        yFract="0.63642866"
                        z3="5.49031767"
                        zFract="0.24857068"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="2.15412099"
                        xFract="0.29703957"
                        y3="1.16250599"
                        yFract="0.26793767"
                        z3="7.44207688"
                        zFract="0.35429855"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="3.40786837"
                        xFract="0.28900555"
                        y3="3.41491529"
                        yFract="0.78707934"
                        z3="7.49089567"
                        zFract="0.34904955"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="4.65591519"
                        xFract="0.79704322"
                        y3="1.1623875"
                        yFract="0.26791036"
                        z3="7.59534215"
                        zFract="0.35430647"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="5.90994142"
                        xFract="0.78907377"
                        y3="3.41471981"
                        yFract="0.78703428"
                        z3="7.64442141"
                        zFract="0.34906947"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.33973202"
                        xFract="0.44302278"
                        y3="1.95480952"
                        yFract="0.45055003"
                        z3="8.58857689"
                        zFract="0.4052752"/>
                  <atom elementType="O"
                        id="a18"
                        x3="5.84147142"
                        xFract="0.94300562"
                        y3="1.95477698"
                        yFract="0.45054253"
                        z3="8.74193707"
                        zFract="0.40528776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" 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 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" 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 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
               </bondArray>
               <formula concise="Ni16O2">
                  <atomArray count="16 2" elementType="Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">971.0932</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">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">172.0000</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="2">PAW_PBE Ni 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Ni O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">58.690 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">10.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 2</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>
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                            dictRef="cc:freeEnergy"
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">971.0932</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
