<?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">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-09T10:36:08.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467615100616</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077409</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        y3="7.88927909"
                        yFract="0.99337953"
                        z3="8.29314748"
                        zFract="0.42003216"/>
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                        id="a2"
                        x3="6.28057646"
                        xFract="0.69275155"
                        y3="0.12519124"
                        yFract="0.01576347"
                        z3="8.3058836"
                        zFract="0.42067722"/>
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                        id="a3"
                        x3="7.70058481"
                        xFract="0.9972362"
                        y3="2.50201229"
                        yFract="0.31504118"
                        z3="8.40608716"
                        zFract="0.42575234"/>
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                        id="a4"
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                        xFract="0.6826398"
                        y3="2.62280461"
                        yFract="0.33025076"
                        z3="8.31048653"
                        zFract="0.42091035"/>
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                        id="a5"
                        x3="-2.92683654"
                        xFract="0.01218741"
                        y3="5.26301095"
                        yFract="0.66269266"
                        z3="8.26024477"
                        zFract="0.4183657"/>
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                        id="a6"
                        x3="-0.07246664"
                        xFract="0.32485762"
                        y3="5.28546203"
                        yFract="0.66551959"
                        z3="8.18678456"
                        zFract="0.41464508"/>
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                        id="a7"
                        x3="1.49647006"
                        xFract="0.21579035"
                        y3="0.83559043"
                        yFract="0.10521347"
                        z3="5.91800822"
                        zFract="0.29973587"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.52999903"
                        xFract="0.54954036"
                        y3="0.88255445"
                        yFract="0.11112695"
                        z3="5.7472954"
                        zFract="0.29108959"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.64224619"
                        xFract="0.88563785"
                        y3="0.83046126"
                        yFract="0.10456763"
                        z3="5.78183134"
                        zFract="0.29283877"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="-0.05517985"
                        xFract="0.21451174"
                        y3="3.50281783"
                        yFract="0.44105773"
                        z3="5.72238449"
                        zFract="0.2898279"/>
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                        id="a11"
                        x3="3.072765"
                        xFract="0.55806041"
                        y3="3.54188788"
                        yFract="0.44597724"
                        z3="5.90672566"
                        zFract="0.29916443"/>
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                        id="a12"
                        x3="6.08346858"
                        xFract="0.88416476"
                        y3="3.50694513"
                        yFract="0.44157742"
                        z3="5.74398669"
                        zFract="0.29092201"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="-1.58399969"
                        xFract="0.21630377"
                        y3="6.17927557"
                        yFract="0.77806423"
                        z3="5.73105135"
                        zFract="0.29026686"/>
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                        id="a14"
                        x3="1.53079058"
                        xFract="0.5546482"
                        y3="6.15846734"
                        yFract="0.77544416"
                        z3="5.84315763"
                        zFract="0.29594483"/>
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                        id="a15"
                        x3="4.55606764"
                        xFract="0.88477948"
                        y3="6.16224521"
                        yFract="0.77591985"
                        z3="5.95221701"
                        zFract="0.30146848"/>
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                        id="a16"
                        x3="3.05826415"
                        xFract="0.77412303"
                        y3="6.99888134"
                        yFract="0.88126499"
                        z3="3.22926075"
                        zFract="0.16355592"/>
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                        id="a17"
                        x3="-0.02037206"
                        xFract="0.44538501"
                        y3="7.10965437"
                        yFract="0.89521299"
                        z3="3.1469542"
                        zFract="0.15938725"/>
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                        id="a18"
                        x3="-3.10106859"
                        xFract="0.10750223"
                        y3="7.07874323"
                        yFract="0.89132081"
                        z3="3.22825597"
                        zFract="0.16350503"/>
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                        id="a19"
                        x3="4.54036326"
                        xFract="0.77353621"
                        y3="4.4224895"
                        yFract="0.5568583"
                        z3="3.25906048"
                        zFract="0.16506522"/>
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                        id="a20"
                        x3="1.49038522"
                        xFract="0.44134899"
                        y3="4.42883902"
                        yFract="0.5576578"
                        z3="3.22091966"
                        zFract="0.16313346"/>
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                        id="a21"
                        x3="-1.54693762"
                        xFract="0.11227164"
                        y3="4.46266537"
                        yFract="0.56191705"
                        z3="3.12083516"
                        zFract="0.15806437"/>
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                        id="a22"
                        x3="6.17084076"
                        xFract="0.78381079"
                        y3="1.76161813"
                        yFract="0.22181436"
                        z3="3.13422934"
                        zFract="0.15874276"/>
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                        id="a23"
                        x3="3.02047806"
                        xFract="0.44303927"
                        y3="1.8054884"
                        yFract="0.22733829"
                        z3="3.18784221"
                        zFract="0.16145815"/>
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                        id="a24"
                        x3="0.00775886"
                        xFract="0.10894527"
                        y3="1.71701698"
                        yFract="0.2161984"
                        z3="3.22192819"
                        zFract="0.16318454"/>
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                        id="a25"
                        x3="3.0369225"
                        xFract="0.77514702"
                        y3="7.05211093"
                        yFract="0.8879674"
                        z3="7.0537458"
                        zFract="0.35725882"/>
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                        id="a26"
                        x3="-0.01464391"
                        xFract="0.44217497"
                        y3="7.04874557"
                        yFract="0.88754365"
                        z3="7.05860699"
                        zFract="0.35750503"/>
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                        id="a27"
                        x3="-3.02313562"
                        xFract="0.11351657"
                        y3="7.03928943"
                        yFract="0.88635298"
                        z3="7.06903048"
                        zFract="0.35803296"/>
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                        y3="4.39208426"
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                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HO13PdTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1679.4127999999994</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">415</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.2000</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">401.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</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="5">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Pd 04Jan2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Pd H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 106.420 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 1 1</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.24812492</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-512.27252817</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-512.25625934</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7135</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3628095E-04</array>
                  </module>
               </property>
            </propertyList>
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               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.170467781248675</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">19.744077</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">120.0</scalar>
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                  <bond atomRefs2="a16 a19" order="S"/>
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                  <bond atomRefs2="a16 a48" order="S"/>
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                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
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                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
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                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
               </bondArray>
               <formula concise="C18HO13PdTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1679.4127999999994</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
