<?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">2025-11-09T10:37:09.000</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="0.00261875"
                        yFract="0.00032974"
                        z3="8.35454998"
                        zFract="0.42314208"/>
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                        id="a2"
                        x3="-1.51565472"
                        xFract="0.33399089"
                        y3="7.93020737"
                        yFract="0.99853302"
                        z3="8.35838053"
                        zFract="0.42333609"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="1.53584048"
                        xFract="0.66736008"
                        y3="7.94000413"
                        yFract="0.99976658"
                        z3="8.263652"
                        zFract="0.41853827"/>
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                        xFract="0.99076347"
                        y3="2.56838867"
                        yFract="0.32339897"
                        z3="8.21926258"
                        zFract="0.41629003"/>
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                        id="a5"
                        x3="4.61737932"
                        xFract="0.67381567"
                        y3="2.70516104"
                        yFract="0.34062068"
                        z3="8.35230311"
                        zFract="0.42302828"/>
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                        id="a6"
                        x3="-2.99579451"
                        xFract="0.00588165"
                        y3="5.28229076"
                        yFract="0.66512028"
                        z3="8.28704301"
                        zFract="0.41972298"/>
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                        id="a7"
                        x3="0.042072"
                        xFract="0.34140501"
                        y3="5.34990933"
                        yFract="0.67363448"
                        z3="8.23134042"
                        zFract="0.41690175"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.12531205"
                        xFract="0.67389791"
                        y3="5.29080364"
                        yFract="0.66619218"
                        z3="8.35043769"
                        zFract="0.4229338"/>
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                        id="a9"
                        x3="1.49655773"
                        xFract="0.21548931"
                        y3="0.83065695"
                        yFract="0.10459227"
                        z3="5.76285788"
                        zFract="0.2918778"/>
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                        id="a10"
                        x3="4.56528556"
                        xFract="0.55047713"
                        y3="0.83631576"
                        yFract="0.1053048"
                        z3="5.76161064"
                        zFract="0.29181463"/>
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                        id="a11"
                        x3="7.61222336"
                        xFract="0.88238619"
                        y3="0.83081388"
                        yFract="0.10461203"
                        z3="5.76670876"
                        zFract="0.29207284"/>
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                        id="a12"
                        x3="-0.05388814"
                        xFract="0.21441095"
                        y3="3.49897961"
                        yFract="0.44057444"
                        z3="5.76073796"
                        zFract="0.29177043"/>
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                        id="a13"
                        x3="3.04149279"
                        xFract="0.55276955"
                        y3="3.51201442"
                        yFract="0.44221572"
                        z3="5.75058535"
                        zFract="0.29125622"/>
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                        id="a14"
                        x3="6.07639311"
                        xFract="0.88281738"
                        y3="3.49779881"
                        yFract="0.44042576"
                        z3="5.79666033"
                        zFract="0.29358983"/>
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                        id="a15"
                        x3="-1.57168545"
                        xFract="0.21526411"
                        y3="6.14143301"
                        yFract="0.77329928"
                        z3="5.77594761"
                        zFract="0.29254077"/>
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                        id="a16"
                        x3="1.50599602"
                        xFract="0.55227796"
                        y3="6.16376456"
                        yFract="0.77611116"
                        z3="5.75532591"
                        zFract="0.29149632"/>
                  <atom elementType="Ti"
                        id="a17"
                        x3="4.54822895"
                        xFract="0.88343819"
                        y3="6.15451754"
                        yFract="0.77494682"
                        z3="5.84260065"
                        zFract="0.29591662"/>
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                        id="a18"
                        x3="3.05519209"
                        xFract="0.77742377"
                        y3="7.05663032"
                        yFract="0.88853646"
                        z3="3.16291373"
                        zFract="0.16019557"/>
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                        id="a19"
                        x3="-0.05715668"
                        xFract="0.43878508"
                        y3="7.0685358"
                        yFract="0.89003554"
                        z3="3.18915184"
                        zFract="0.16152448"/>
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                        id="a20"
                        x3="-3.09364858"
                        xFract="0.10859085"
                        y3="7.08318273"
                        yFract="0.89187981"
                        z3="3.22082509"
                        zFract="0.16312867"/>
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                        id="a21"
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                        xFract="0.77467052"
                        y3="4.4228746"
                        yFract="0.55690679"
                        z3="3.26296389"
                        zFract="0.16526292"/>
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                        xFract="0.44212162"
                        y3="4.42587742"
                        yFract="0.55728489"
                        z3="3.17943064"
                        zFract="0.16103212"/>
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                        id="a23"
                        x3="-1.54778767"
                        xFract="0.10831015"
                        y3="4.40121453"
                        yFract="0.55417946"
                        z3="3.2218117"
                        zFract="0.16317864"/>
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                        id="a24"
                        x3="6.08814176"
                        xFract="0.776775"
                        y3="1.79310252"
                        yFract="0.22577872"
                        z3="3.18032722"
                        zFract="0.16107753"/>
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                        id="a25"
                        x3="3.02472193"
                        xFract="0.44205659"
                        y3="1.7825292"
                        yFract="0.22444738"
                        z3="3.17691169"
                        zFract="0.16090454"/>
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                        id="a26"
                        x3="-0.03889388"
                        xFract="0.10819796"
                        y3="1.78595183"
                        yFract="0.22487834"
                        z3="3.21696453"
                        zFract="0.16293314"/>
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                        y3="7.04968914"
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                        z3="7.04822061"
                        zFract="0.35697898"/>
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                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a44" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a34 a63" order="S"/>
                  <bond atomRefs2="a35 a63" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
               </bondArray>
               <formula concise="C18HAuO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Au O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1945.690349999999</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">452.0000</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 Au 04Oct2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Au H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 196.966 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">26 18 18 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-576.19886464</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-576.17842358</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-576.19205096</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1013</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3290960E-06</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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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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                        z3="8.35458894"
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                        z3="8.35049194"
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         </module>
      </module>
   </module>
</module>
