<?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">2025-08-19T15:17:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">24.471748</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">24.47174800415406</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.47174794015642</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="Au"
                        id="a1"
                        x3="-1.07824608"
                        xFract="0.336419"
                        y3="-0.12939248"
                        yFract="0.336419"
                        z3="17.61868535"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="-2.57030458"
                        xFract="0.336419"
                        y3="-0.12939248"
                        yFract="0.836419"
                        z3="29.76324685"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="-1.07824608"
                        xFract="0.836419"
                        y3="-0.12939248"
                        yFract="0.336419"
                        z3="29.85455935"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="-2.57030458"
                        xFract="0.836419"
                        y3="-0.12939248"
                        yFract="0.836419"
                        z3="41.99912085"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="-1.67451063"
                        xFract="0.486419"
                        y3="-0.38814638"
                        yFract="0.486419"
                        z3="27.3617283"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="-3.16656913"
                        xFract="0.486419"
                        y3="-0.38814638"
                        yFract="0.986419"
                        z3="39.5062898"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="-1.67451063"
                        xFract="0.986419"
                        y3="-0.38814638"
                        yFract="0.486419"
                        z3="39.5976023"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="-3.16656913"
                        xFract="0.986419"
                        y3="-0.38814638"
                        yFract="0.986419"
                        z3="51.7421638"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="-0.77756628"
                        xFract="0.13672455"
                        y3="-0.64331056"
                        yFract="0.13672455"
                        z3="12.70553809"
                        zFract="0.24861869"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="-2.26962478"
                        xFract="0.13672455"
                        y3="-0.64331056"
                        yFract="0.63672455"
                        z3="24.85009959"
                        zFract="0.24861869"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="-0.77756628"
                        xFract="0.63672455"
                        y3="-0.64331056"
                        yFract="0.13672455"
                        z3="24.94141209"
                        zFract="0.24861869"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="-2.26962478"
                        xFract="0.63672455"
                        y3="-0.64331056"
                        yFract="0.63672455"
                        z3="37.08597359"
                        zFract="0.24861869"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="-1.37467464"
                        xFract="0.28659302"
                        y3="-0.90421654"
                        yFract="0.28659302"
                        z3="22.46236903"
                        zFract="0.3494504"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="-2.86673314"
                        xFract="0.28659302"
                        y3="-0.90421654"
                        yFract="0.78659302"
                        z3="34.60693053"
                        zFract="0.3494504"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="-1.37467464"
                        xFract="0.78659302"
                        y3="-0.90421654"
                        yFract="0.28659302"
                        z3="34.69824303"
                        zFract="0.3494504"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="-2.86673314"
                        xFract="0.78659302"
                        y3="-0.90421654"
                        yFract="0.78659302"
                        z3="46.84280453"
                        zFract="0.3494504"/>
               </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="Au16">
                  <atomArray count="16" elementType="Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</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">176.0000</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|Au|06Sep2000</array>
                  <array dictRef="cc:atomType" size="1">Au</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">196.966</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</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="1856">-9.7119 -8.6220 -7.7673 -7.7440 -7.5933 -7.5931 -7.5931 -7.4625 -7.4625 -7.4624 -7.2144 -7.2144 -7.2144 -6.9735 -6.9735 -6.9735 -6.9084 -6.9084 -6.9083 -6.4012 -6.4012 -6.4011 -5.7915 -5.7912 -5.7912 -5.7673 -5.7673 -5.7669 -5.7239 -5.6716 -5.6715 -5.6134 -5.6132 -5.6049 -5.5331 -5.5328 -5.5328 -5.3300 -5.3299 -5.2652 -5.2651 -4.8807 -4.8807 -4.8803 -4.8174 -4.8174 -4.8173 -4.7490 -4.5283 -4.5281 -4.5281 -4.4859 -4.4850 -4.2695 -4.2690 -4.1022 -4.1022 -4.1022 -3.8595 -3.8593 -3.8513 -3.8512 -3.8512 -3.6399 -3.6399 -3.6399 -3.5677 -3.5672 -3.5222 -3.5222 -3.5222 -3.4972 -3.4972 -3.4970 -3.3790 -3.3789 -3.3789 -3.2076 -3.2076 -3.2076 -3.1855 -3.1855 -3.1855 -2.4932 -1.1812 -1.1806 -1.1806 -0.9771 -0.5227 -0.5227 -0.5219 -0.1359 -0.1358 -0.1358 0.0872 0.0872 0.0879 1.6659 1.6669 1.6669 2.0420 2.0420 2.0422 2.5653 2.9507 2.9515 2.9515 3.1437 4.0307 4.0307 4.0308 4.3331 4.4580 6.0264 6.4773 6.4781 -9.5699 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                        xFract="0.13672481"
                        y3="3.2951"
                        yFract="0.6367247"
                        z3="6.36664"
                        zFract="0.24861884"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20659"
                        xFract="0.63672373"
                        y3="0.70756"
                        yFract="0.13672451"
                        z3="6.36664"
                        zFract="0.24861886"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.69306"
                        xFract="0.63672364"
                        y3="3.2951"
                        yFract="0.6367247"
                        z3="6.54926"
                        zFract="0.24861865"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.56248"
                        xFract="0.28659346"
                        y3="1.48314"
                        yFract="0.28659278"
                        z3="8.76102"
                        zFract="0.34945047"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.04895"
                        xFract="0.28659337"
                        y3="4.07068"
                        yFract="0.78659298"
                        z3="8.94364"
                        zFract="0.34945026"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.5466"
                        xFract="0.78659397"
                        y3="1.48314"
                        yFract="0.28659278"
                        z3="8.94364"
                        zFract="0.34945025"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.03307"
                        xFract="0.78659387"
                        y3="4.07068"
                        yFract="0.78659298"
                        z3="9.12627"
                        zFract="0.34945046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <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="Au16">
                  <atomArray count="16" elementType="Au"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3151.464800000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
