<?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">6.4.3</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">19Mar24 (build Jun 10 2024 16:01:51) gamma-only</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.83563606"
                        y3="4.52646087"
                        yFract="0.32262499"
                        z3="10.74213647"
                        zFract="0.34107651"/>
                  <atom elementType="Mg"
                        id="a2"
                        x3="11.75426516"
                        xFract="0.97705016"
                        y3="1.41939744"
                        yFract="0.10116802"
                        z3="11.03663678"
                        zFract="0.35042727"/>
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                        id="a3"
                        x3="8.79732779"
                        xFract="0.73126056"
                        y3="13.60677526"
                        yFract="0.96982739"
                        z3="12.41252743"
                        zFract="0.39411355"/>
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                        id="a4"
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                        xFract="0.98667437"
                        y3="7.12793268"
                        yFract="0.50804575"
                        z3="12.63247357"
                        zFract="0.40109712"/>
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                        xFract="0.60698791"
                        y3="7.13963154"
                        yFract="0.50887959"
                        z3="15.83597314"
                        zFract="0.50281231"/>
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                        xFract="0.60453241"
                        y3="1.79539416"
                        yFract="0.12796731"
                        z3="14.08744956"
                        zFract="0.44729446"/>
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                        id="a7"
                        x3="10.30887636"
                        xFract="0.85690506"
                        y3="7.14750888"
                        yFract="0.50944105"
                        z3="15.83201204"
                        zFract="0.50268654"/>
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                        xFract="0.85351943"
                        y3="1.81750265"
                        yFract="0.1295431"
                        z3="14.06389554"
                        zFract="0.44654659"/>
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                        id="a9"
                        x3="11.78722739"
                        xFract="0.97979008"
                        y3="12.45251725"
                        yFract="0.88755727"
                        z3="14.26355273"
                        zFract="0.45288596"/>
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                        id="a10"
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                        xFract="0.73154837"
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                        yFract="0.74163762"
                        z3="15.68129367"
                        zFract="0.49790104"/>
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                        xFract="0.98089054"
                        y3="3.87382439"
                        yFract="0.27610811"
                        z3="15.9998661"
                        zFract="0.50801612"/>
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                        y3="3.93052213"
                        yFract="0.28014926"
                        z3="19.21306701"
                        zFract="0.61003934"/>
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                        y3="12.45452566"
                        yFract="0.88770042"
                        z3="17.60351328"
                        zFract="0.55893396"/>
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                        yFract="0.28218627"
                        z3="19.28900664"
                        zFract="0.61245052"/>
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                        yFract="0.51207077"
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                        zFract="0.60418427"/>
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                        zFract="0.55229717"/>
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                        zFract="0.61161654"/>
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                        id="a20"
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                        xFract="0.59004496"
                        y3="9.66528636"
                        yFract="0.68889647"
                        z3="21.03080073"
                        zFract="0.6677547"/>
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                        yFract="0.88723114"
                        z3="14.26618255"
                        zFract="0.45296946"/>
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                        id="a26"
                        x3="5.7892336"
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                        y3="0.64447938"
                        yFract="0.04593548"
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                        zFract="0.61155967"/>
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                  <bond atomRefs2="a173 a174" order="S"/>
               </bondArray>
               <formula concise="C2H2Mg48O98Si24">
                  <atomArray count="2 2 48 98 24" elementType="C H Mg O Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3432.6546000000044</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0300</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">1078.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <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:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:xc_c">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:exxoep">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">true</scalar>
               </parameter>
               <parameter dictRef="v:lsymgrad">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:precfock">
                  <scalar dataType="xsd:string">normal</scalar>
               </parameter>
               <parameter dictRef="v:lrhfcalc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lrscor">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lthomas">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lmodelhf">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:fockcorr">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lfockace">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:encut4o">
                  <scalar dataType="xsd:string">-1.0</scalar>
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               <parameter dictRef="v:lmaxfock">
                  <scalar dataType="xsd:string">4</scalar>
               </parameter>
               <parameter dictRef="v:lmaxfockae">
                  <scalar dataType="xsd:string">-1</scalar>
               </parameter>
               <parameter dictRef="v:nmaxfockae">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lfockaedft">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:nkredx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nkredy">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nkredz">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:shiftred">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:hfkident">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:oddonly">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:evenonly">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:hfalpha">
                  <scalar dataType="xsd:string">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:mcalpha">
                  <scalar dataType="xsd:string">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.2500</scalar>
               </parameter>
               <parameter dictRef="v:hfscreen">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="v:hfscreenc">
                  <scalar dataType="xsd:string">0.2000</scalar>
               </parameter>
               <parameter dictRef="v:hfrcut">
                  <scalar dataType="xsd:string">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:aldax">
                  <scalar dataType="xsd:string">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:aggax">
                  <scalar dataType="xsd:double">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:amggax">
                  <scalar dataType="xsd:string">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:aggac">
                  <scalar dataType="xsd:string">1.0000</scalar>
               </parameter>
               <parameter dictRef="v:amggac">
                  <scalar dataType="xsd:string">1.0000</scalar>
               </parameter>
               <parameter dictRef="v:encutfock">
                  <scalar dataType="xsd:string">-1.0</scalar>
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               <parameter dictRef="v:nbandsgwlow">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nblock_fock">
                  <scalar dataType="xsd:string">64</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:double" dictRef="cc:valence" size="7">8.000 6.000 4.000 4.000 1.000 6.000 4.000</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                        y3="1.8175"
                        yFract="0.12954291"
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                        zFract="0.44654673"/>
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                        z3="14.26355"
                        zFract="0.45288587"/>
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                        y3="10.40525"
                        yFract="0.74163762"
                        z3="15.68129"
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                        yFract="0.2761078"
                        z3="15.99987"
                        zFract="0.50801624"/>
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      </module>
   </module>
</module>
