<?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">2025-11-09T10:36:29.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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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>
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                        y3="7.91732766"
                        yFract="0.99691127"
                        z3="8.26258089"
                        zFract="0.41848402"/>
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                        id="a2"
                        x3="-1.39916814"
                        xFract="0.34651403"
                        y3="7.92736069"
                        yFract="0.99817458"
                        z3="8.29550177"
                        zFract="0.4201514"/>
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                        id="a3"
                        x3="6.16030642"
                        xFract="0.67212664"
                        y3="0.00590485"
                        yFract="0.00074351"
                        z3="8.42242084"
                        zFract="0.42657961"/>
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                        x3="7.61200446"
                        xFract="0.99364436"
                        y3="2.59838618"
                        yFract="0.32717611"
                        z3="8.29621038"
                        zFract="0.42018729"/>
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                        x3="4.70976958"
                        xFract="0.67766387"
                        y3="2.60626014"
                        yFract="0.32816756"
                        z3="8.29958069"
                        zFract="0.42035799"/>
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                        id="a6"
                        x3="-3.01728871"
                        xFract="0.00565059"
                        y3="5.31584972"
                        yFract="0.66934586"
                        z3="8.36837044"
                        zFract="0.42384206"/>
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                        id="a7"
                        x3="0.05422282"
                        xFract="0.34667663"
                        y3="5.4125964"
                        yFract="0.68152773"
                        z3="8.29361384"
                        zFract="0.42005578"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.1010657"
                        xFract="0.67856912"
                        y3="5.40699572"
                        yFract="0.68082252"
                        z3="8.28823792"
                        zFract="0.4197835"/>
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                        id="a9"
                        x3="1.49658253"
                        xFract="0.21745311"
                        y3="0.86180642"
                        yFract="0.10851446"
                        z3="5.84514606"
                        zFract="0.29604554"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.53266034"
                        xFract="0.54941205"
                        y3="0.87590687"
                        yFract="0.11028992"
                        z3="5.77036813"
                        zFract="0.29225818"/>
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                        id="a11"
                        x3="7.62062594"
                        xFract="0.88561149"
                        y3="0.86748993"
                        yFract="0.1092301"
                        z3="5.76764582"
                        zFract="0.2921203"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.02924352"
                        xFract="0.21781431"
                        y3="3.51035187"
                        yFract="0.44200638"
                        z3="5.84927691"
                        zFract="0.29625476"/>
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                        id="a13"
                        x3="3.0205042"
                        xFract="0.55022842"
                        y3="3.50800513"
                        yFract="0.44171089"
                        z3="5.85148213"
                        zFract="0.29636645"/>
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                        id="a14"
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                        xFract="0.88545423"
                        y3="3.51820097"
                        yFract="0.4429947"
                        z3="5.76402436"
                        zFract="0.29193688"/>
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                        x3="-1.58019592"
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                        y3="6.14658124"
                        yFract="0.77394752"
                        z3="5.76903126"
                        zFract="0.29219047"/>
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                        id="a16"
                        x3="1.49740013"
                        xFract="0.54949235"
                        y3="6.13440725"
                        yFract="0.77241463"
                        z3="5.77027237"
                        zFract="0.29225333"/>
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                        id="a17"
                        x3="4.55694246"
                        xFract="0.88333736"
                        y3="6.13782375"
                        yFract="0.77284482"
                        z3="5.76872779"
                        zFract="0.2921751"/>
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                        id="a18"
                        x3="3.02998825"
                        xFract="0.77561198"
                        y3="7.07150669"
                        yFract="0.89040962"
                        z3="3.18572703"
                        zFract="0.16135102"/>
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                        id="a19"
                        x3="-0.03759158"
                        xFract="0.44191601"
                        y3="7.08437886"
                        yFract="0.89203042"
                        z3="3.21965268"
                        zFract="0.16306929"/>
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                        id="a20"
                        x3="-3.09235605"
                        xFract="0.10980739"
                        y3="7.10026718"
                        yFract="0.894031"
                        z3="3.18522652"
                        zFract="0.16132567"/>
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                        xFract="0.77418831"
                        y3="4.40182256"
                        yFract="0.55425602"
                        z3="3.22263345"
                        zFract="0.16322026"/>
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                        id="a22"
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                        xFract="0.44235857"
                        y3="4.43861775"
                        yFract="0.55888909"
                        z3="3.22705474"
                        zFract="0.16344419"/>
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                        id="a23"
                        x3="-1.5073936"
                        xFract="0.11463204"
                        y3="4.43166505"
                        yFract="0.55801364"
                        z3="3.18195867"
                        zFract="0.16116016"/>
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                        id="a24"
                        x3="6.0879772"
                        xFract="0.77601709"
                        y3="1.78134912"
                        yFract="0.22429879"
                        z3="3.18185107"
                        zFract="0.16115471"/>
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                        id="a25"
                        x3="3.01956955"
                        xFract="0.44159305"
                        y3="1.78409065"
                        yFract="0.22464399"
                        z3="3.22272506"
                        zFract="0.1632249"/>
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                        id="a26"
                        x3="-0.04788782"
                        xFract="0.10627088"
                        y3="1.77092059"
                        yFract="0.22298568"
                        z3="3.25238106"
                        zFract="0.16472692"/>
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                        y3="7.04962417"
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                        z3="7.05687741"
                        zFract="0.35741743"/>
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                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15PdTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Pd Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.1455999999991</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">433.0000</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">26 18 15 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">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-557.14284904</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-557.14953073</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-557.14507627</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3517</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2285109E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.170468</scalar>
                  <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>
               </crystal>
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                        yFract="0.99691166"
                        z3="8.26262272"
                        zFract="0.41848615"/>
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                        yFract="0.68082177"
                        z3="8.28827573"
                        zFract="0.41978542"/>
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                        yFract="0.10851427"
                        z3="5.84518461"
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                        z3="5.84931893"
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            </molecule>
         </module>
      </module>
   </module>
</module>
