<?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">2025-06-10T11:52:46.000</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">160.8000</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">-11.8233 -10.8499 -10.4695 -10.4686 -10.4686 -10.4451 -10.3715 -10.3712 -10.3712 -10.2585 -10.2585 -10.2573 -10.2494 -9.9520 -9.9516 -9.9516 -9.7944 -9.7941 -9.7941 -9.3777 -9.3773 -9.3773 -8.6776 -8.6776 -8.6757 -8.6038 -8.6038 -8.5997 -8.5325 -8.4963 -8.4961 -8.4546 -8.4545 -8.3692 -8.3242 -8.3207 -8.3207 -8.1408 -8.1405 -8.0803 -8.0796 -7.5941 -7.5933 -7.5933 -7.5324 -7.5307 -7.5307 -7.5096 -7.2375 -7.2375 -7.2356 -7.1479 -7.1407 -6.9118 -6.9086 -6.7179 -6.7176 -6.7176 -6.5408 -6.5377 -6.5377 -6.4426 -6.4420 -6.2318 -6.2318 -6.2315 -6.2140 -6.2140 -6.2128 -6.1774 -6.1732 -6.1541 -6.1541 -6.1526 -6.0441 -6.0440 -6.0440 -5.8598 -5.8311 -5.8311 -5.8310 -5.8174 -5.8172 -5.8172 -4.7755 -3.8484 -3.8424 -3.8424 -3.0698 -3.0291 -2.8080 -2.8080 -2.8077 -2.2160 -2.2160 -2.2103 -2.1197 -2.1197 -2.1063 -1.9618 -0.9500 0.4584 0.4661 0.4661 -11.6728 -10.7068 -10.4074 -10.3684 -10.3677 -10.3348 -10.3314 -10.2780 -10.2779 -10.1954 -10.1943 -10.1918 -10.1186 -9.9035 -9.8480 -9.8477 -9.7394 -9.6824 -9.6821 -9.3394 -9.3390 -9.3261 -8.7423 -8.7423 -8.6710 -8.6431 -8.5700 -8.5496 -8.5451 -8.5354 -8.5320 -8.4045 -8.3863 -8.2933 -8.2922 -8.2905 -8.2517 -8.1999 -8.1258 -8.0565 -7.9936 -7.7058 -7.7053 -7.7033 -7.6938 -7.6653 -7.6636 -7.5164 -7.3275 -7.2434 -7.2416 -7.1976 -7.1820 -6.8986 -6.8455 -6.7967 -6.7966 -6.7296 -6.6820 -6.6428 -6.6409 -6.6371 -6.4663 -6.4454 -6.4240 -6.4239 -6.3348 -6.3212 -6.3208 -6.2938 -6.2577 -6.2405 -6.2386 -6.1714 -6.1685 -6.1684 -6.1178 -6.0293 -6.0292 -5.9583 -5.9461 -5.9450 -5.9276 -5.4032 -4.8045 -4.3110 -4.0646 -3.7622 -3.7585 -3.0093 -3.0071 -2.9739 -2.9351 -2.8605 -2.2614 -2.2552 -1.8172 -1.2957 -1.2878 -1.2138 -0.8277 0.5727 0.5878 0.5950 -11.2513 -10.3310 -10.2693 -10.2287 -10.1215 -10.1210 -10.0402 -10.0308 -10.0307 -10.0071 -9.9829 -9.9828 -9.7829 -9.7747 -9.5902 -9.5736 -9.5732 -9.3767 -9.3765 -9.2404 -9.2400 -9.1882 -8.8996 -8.8846 -8.8833 -8.7188 -8.6787 -8.6152 -8.4492 -8.4458 -8.3739 -8.2928 -8.2679 -8.2408 -8.2368 -8.2198 -8.2147 -8.1409 -8.0844 -8.0373 -8.0366 -8.0020 -7.9882 -7.8767 -7.8743 -7.8257 -7.7491 -7.5521 -7.4859 -7.3554 -7.3537 -7.3431 -7.2700 -7.2163 -7.2162 -7.1771 -7.0034 -6.9961 -6.9861 -6.9858 -6.8968 -6.8662 -6.8659 -6.8517 -6.6307 -6.6294 -6.6268 -6.5943 -6.5938 -6.5573 -6.4722 -6.4544 -6.3208 -6.3172 -6.3167 -6.2851 -6.2010 -6.1591 -6.1504 -6.1497 -6.1493 -6.0907 -5.9970 -5.9961 -5.5990 -4.6793 -4.0450 -3.6706 -3.6695 -3.4940 -3.0825 -3.0810 -2.5415 -2.3448 -2.0087 -2.0059 -1.9528 -1.3770 -0.5301 -0.4638 -0.4533 -0.4492 0.0135 0.6733 -10.6870 -10.2959 -10.0330 -9.9913 -9.8932 -9.8919 -9.8025 -9.7938 -9.7935 -9.7865 -9.6292 -9.6286 -9.5633 -9.4382 -9.4042 -9.3283 -9.3276 -9.2037 -9.0931 -9.0930 -9.0664 -9.0663 -9.0179 -8.9268 -8.9264 -8.8874 -8.8188 -8.5925 -8.5919 -8.5821 -8.4100 -8.3959 -8.3957 -8.3323 -8.2071 -8.2028 -8.1196 -8.0950 -8.0901 -8.0807 -8.0791 -7.9123 -7.9090 -7.8739 -7.8090 -7.8087 -7.7780 -7.7547 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                        z3="3.85509"
                        zFract="0.1384219"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.55166"
                        xFract="0.13508734"
                        y3="3.1077"
                        yFract="0.63508742"
                        z3="5.95821"
                        zFract="0.22974174"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="3.85842"
                        xFract="0.28949515"
                        y3="3.86328"
                        yFract="0.78949722"
                        z3="8.35621"
                        zFract="0.32221812"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="5.58984"
                        xFract="0.82692249"
                        y3="1.59975"
                        yFract="0.3269238"
                        z3="1.46227"
                        zFract="0.04614042"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="6.89184"
                        xFract="0.98076864"
                        y3="2.35257"
                        yFract="0.48076957"
                        z3="3.85509"
                        zFract="0.13842191"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="3.96634"
                        xFract="0.63508825"
                        y3="0.66103"
                        yFract="0.13508763"
                        z3="5.95821"
                        zFract="0.22974173"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="5.2731"
                        xFract="0.78949707"
                        y3="1.4166"
                        yFract="0.28949539"
                        z3="8.35621"
                        zFract="0.32221812"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="6.99826"
                        xFract="0.82692355"
                        y3="4.04642"
                        yFract="0.82692359"
                        z3="1.59521"
                        zFract="0.04614065"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="8.30026"
                        xFract="0.9807697"
                        y3="4.79924"
                        yFract="0.98076936"
                        z3="3.98802"
                        zFract="0.13842174"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="5.37475"
                        xFract="0.63508753"
                        y3="3.1077"
                        yFract="0.63508742"
                        z3="6.09114"
                        zFract="0.22974157"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.68151"
                        xFract="0.78949534"
                        y3="3.86328"
                        yFract="0.78949722"
                        z3="8.48915"
                        zFract="0.32221836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <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>
