<?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">2025-06-10T15:30:13.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">2.826217000350219</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">2.826217000116858</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0430988</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">92.7</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">92.7</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="-1.38337618"
                        xFract="0.32692308"
                        y3="-0.79987324"
                        yFract="0.32692308"
                        z3="1.06858543"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="-2.03437672"
                        xFract="0.48076923"
                        y3="-1.17628416"
                        yFract="0.48076923"
                        z3="3.3386901"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="-0.570977"
                        xFract="0.13493478"
                        y3="-0.33014102"
                        yFract="0.13493478"
                        z3="5.71186993"
                        zFract="0.22951412"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="-1.22480829"
                        xFract="0.2894499"
                        y3="-0.70818869"
                        yFract="0.2894499"
                        z3="7.98227356"
                        zFract="0.32181437"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="-2.08758351"
                        xFract="0.32692308"
                        y3="-2.02320876"
                        yFract="0.82692308"
                        z3="1.00211839"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="-2.73858404"
                        xFract="0.48076923"
                        y3="-2.39961968"
                        yFract="0.98076923"
                        z3="3.27222306"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="-1.27518433"
                        xFract="0.13493478"
                        y3="-1.55347655"
                        yFract="0.63493478"
                        z3="5.64540289"
                        zFract="0.22951412"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="-1.92901561"
                        xFract="0.2894499"
                        y3="-1.93152422"
                        yFract="0.7894499"
                        z3="7.91580653"
                        zFract="0.32181437"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="-2.79492064"
                        xFract="0.82692308"
                        y3="-0.79987324"
                        yFract="0.32692308"
                        z3="1.00211839"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="-3.44592118"
                        xFract="0.98076923"
                        y3="-1.17628416"
                        yFract="0.48076923"
                        z3="3.27222306"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="-1.98252147"
                        xFract="0.63493478"
                        y3="-0.33014102"
                        yFract="0.13493478"
                        z3="5.64540289"
                        zFract="0.22951412"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="-2.63635275"
                        xFract="0.7894499"
                        y3="-0.70818869"
                        yFract="0.2894499"
                        z3="7.91580653"
                        zFract="0.32181437"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="-3.49912797"
                        xFract="0.82692308"
                        y3="-2.02320876"
                        yFract="0.82692308"
                        z3="0.93565136"
                        zFract="0.04614061"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="-4.1501285"
                        xFract="0.98076923"
                        y3="-2.39961968"
                        yFract="0.98076923"
                        z3="3.20575603"
                        zFract="0.13842182"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="-2.68672879"
                        xFract="0.63493478"
                        y3="-1.55347655"
                        yFract="0.63493478"
                        z3="5.57893586"
                        zFract="0.22951412"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="-3.34056007"
                        xFract="0.7894499"
                        y3="-1.93152422"
                        yFract="0.7894499"
                        z3="7.84933949"
                        zFract="0.32181437"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Pd16">
                  <atomArray count="16" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</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">159.8400</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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|Pd|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Pd</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">106.420</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">-14.0250 -13.0281 -12.6982 -12.6975 -12.6975 -12.6492 -12.6028 -12.6026 -12.6026 -12.4997 -12.4997 -12.4985 -12.4403 -12.1601 -12.1597 -12.1597 -11.9967 -11.9961 -11.9961 -11.5767 -11.5759 -11.5759 -10.8637 -10.8637 -10.8604 -10.8219 -10.8219 -10.8185 -10.7609 -10.7300 -10.7299 -10.6976 -10.6971 -10.5756 -10.5729 -10.5729 -10.5466 -10.3568 -10.3568 -10.2965 -10.2957 -9.7973 -9.7950 -9.7950 -9.7526 -9.7504 -9.7504 -9.4787 -9.4269 -9.4269 -9.4236 -9.3879 -9.3830 -9.1406 -9.1353 -8.9217 -8.9216 -8.9216 -8.7268 -8.7232 -8.7232 -8.6471 -8.6461 -8.4553 -8.4553 -8.4552 -8.4104 -8.4104 -8.4088 -8.3986 -8.3948 -8.3912 -8.3912 -8.3903 -8.2782 -8.2782 -8.2779 -8.0486 -8.0486 -8.0486 -8.0365 -8.0364 -8.0364 -7.3709 -6.2955 -5.9889 -5.9836 -5.9836 -4.9110 -4.9095 -4.9095 -4.3384 -4.3384 -4.3313 -4.2835 -4.2835 -4.2721 -3.0098 -2.9757 -2.0910 -1.2480 -1.2276 -1.2204 -1.2204 -13.8748 -12.8873 -12.6366 -12.5975 -12.5969 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                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
               </bondArray>
               <formula concise="Pd16">
                  <atomArray count="16" elementType="Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1702.7200000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
