<?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">2025-11-14T17:53:21.000</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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                        yFract="0.01712634"
                        z3="8.43251125"
                        zFract="0.42709067"/>
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                        xFract="0.33613156"
                        y3="0.0973505"
                        yFract="0.0122579"
                        z3="8.39594048"
                        zFract="0.42523843"/>
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                        y3="0.05561278"
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                        zFract="0.42400362"/>
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                        z3="8.40522158"
                        zFract="0.4257085"/>
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                        y3="2.70595253"
                        yFract="0.34072034"
                        z3="8.39082104"
                        zFract="0.42497914"/>
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                        yFract="0.67233433"
                        z3="8.42393482"
                        zFract="0.42665629"/>
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                        xFract="0.33928497"
                        y3="5.28919168"
                        yFract="0.66598921"
                        z3="8.38801619"
                        zFract="0.42483708"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.08543042"
                        xFract="0.66726387"
                        y3="5.25450744"
                        yFract="0.66162194"
                        z3="8.42123857"
                        zFract="0.42651973"/>
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                        id="a9"
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                        xFract="0.21883659"
                        y3="0.86867923"
                        yFract="0.10937985"
                        z3="5.76020013"
                        zFract="0.29174319"/>
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                        xFract="0.55032597"
                        y3="0.83469491"
                        yFract="0.10510071"
                        z3="5.74251318"
                        zFract="0.29084738"/>
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                        y3="0.84048476"
                        yFract="0.10582974"
                        z3="5.7604491"
                        zFract="0.2917558"/>
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                        y3="3.50162361"
                        yFract="0.44090736"
                        z3="5.77609786"
                        zFract="0.29254838"/>
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                        xFract="0.5483937"
                        y3="3.49678678"
                        yFract="0.44029833"
                        z3="5.75232955"
                        zFract="0.29134456"/>
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                        y3="3.49810791"
                        yFract="0.44046468"
                        z3="5.78312004"
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                        z3="5.78247934"
                        zFract="0.29287159"/>
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                        xFract="0.5521088"
                        y3="6.16999527"
                        yFract="0.7768957"
                        z3="5.73323801"
                        zFract="0.29037761"/>
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                        xFract="0.88482181"
                        y3="6.16070766"
                        yFract="0.77572625"
                        z3="5.80209252"
                        zFract="0.29386496"/>
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                        yFract="0.88579312"
                        z3="3.10971154"
                        zFract="0.15750098"/>
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                        y3="7.01605672"
                        yFract="0.88342763"
                        z3="3.12351818"
                        zFract="0.15820026"/>
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                        y3="4.38072446"
                        yFract="0.55159945"
                        z3="3.18243628"
                        zFract="0.16118435"/>
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                        y3="4.36908606"
                        yFract="0.550134"
                        z3="3.11695229"
                        zFract="0.15786771"/>
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                        x3="-1.5204307"
                        xFract="0.11073274"
                        y3="4.3923106"
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                        z3="3.14839651"
                        zFract="0.1594603"/>
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                        id="a24"
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                        xFract="0.77705851"
                        y3="1.78602187"
                        yFract="0.22488716"
                        z3="3.11026635"
                        zFract="0.15752908"/>
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                        id="a25"
                        x3="3.02772122"
                        xFract="0.43834948"
                        y3="1.71845159"
                        yFract="0.21637904"
                        z3="3.12189364"
                        zFract="0.15811798"/>
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                        id="a26"
                        x3="-0.0068607"
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                        y3="1.73887805"
                        yFract="0.21895104"
                        z3="3.1386607"
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                        zFract="0.35674721"/>
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                  <bond atomRefs2="a26 a40" order="S"/>
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                  <bond atomRefs2="a26 a55" order="S"/>
               </bondArray>
               <formula concise="C18O13Ti26">
                  <atomArray count="18 13 26" elementType="C O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1668.7267999999992</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">410.0000</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="3">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ti C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">47.880 12.011 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">10.000 4.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">26 18 13</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">-525.42703090</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-525.43143554</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-525.42849912</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3386</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5580789E-06</array>
                  </module>
               </property>
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            <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>
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               <atomArray>
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                        y3="0.00579457"
                        yFract="0.00072962"
                        z3="8.21733907"
                        zFract="0.41619262"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.14972745"
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                        y3="-0.04809972"
                        yFract="-0.00605648"
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                        zFract="0.41495681"/>
                  <atom elementType="Ti"
                        id="a3"
                        x3="6.2301228"
                        xFract="0.68522873"
                        y3="0.09308974"
                        yFract="0.01172141"
                        z3="8.26019755"
                        zFract="0.41836332"/>
                  <atom elementType="Ti"
                        id="a4"
                        x3="-1.56988407"
                        xFract="-0.00745264"
                        y3="2.60074331"
                        yFract="0.3274729"
                        z3="8.22196287"
                        zFract="0.4164268"/>
                  <atom elementType="Ti"
                        id="a5"
                        x3="4.70975428"
                        xFract="0.68294358"
                        y3="2.69014849"
                        yFract="0.33873037"
                        z3="8.21831389"
                        zFract="0.41624199"/>
                  <atom elementType="Ti"
                        id="a6"
                        x3="-3.01813263"
                        xFract="0.00783799"
                        y3="5.35205537"
                        yFract="0.67390469"
                        z3="8.38267389"
                        zFract="0.42456651"/>
                  <atom elementType="Ti"
                        id="a7"
                        x3="-0.01406"
                        xFract="0.33838307"
                        y3="5.39913322"
                        yFract="0.6798325"
                        z3="8.19561184"
                        zFract="0.41509217"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.13299993"
                        xFract="0.68140414"
                        y3="5.39671489"
                        yFract="0.679528"
                        z3="8.22948969"
                        zFract="0.41680802"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.51734583"
                        xFract="0.22163719"
                        y3="0.89230215"
                        yFract="0.11235433"
                        z3="5.84840656"
                        zFract="0.29621068"/>
                  <atom elementType="Ti"
                        id="a10"
                        x3="4.56408895"
                        xFract="0.55163921"
                        y3="0.85684693"
                        yFract="0.10788998"
                        z3="5.74168029"
                        zFract="0.2908052"/>
                  <atom elementType="Ti"
                        id="a11"
                        x3="7.6218381"
                        xFract="0.88543478"
                        y3="0.86258415"
                        yFract="0.10861239"
                        z3="5.72541174"
                        zFract="0.28998123"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="0.00528357"
                        xFract="0.22143626"
                        y3="3.50807922"
                        yFract="0.44172021"
                        z3="5.84652132"
                        zFract="0.2961152"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="3.0189659"
                        xFract="0.54989545"
                        y3="3.50538097"
                        yFract="0.44138046"
                        z3="5.85085821"
                        zFract="0.29633486"/>
                  <atom elementType="Ti"
                        id="a14"
                        x3="6.091377"
                        xFract="0.88526461"
                        y3="3.51071759"
                        yFract="0.44205242"
                        z3="5.73084292"
                        zFract="0.29025631"/>
                  <atom elementType="Ti"
                        id="a15"
                        x3="-1.57725731"
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                        y3="6.14523323"
                        yFract="0.77377778"
                        z3="5.73632151"
                        zFract="0.29053379"/>
                  <atom elementType="Ti"
                        id="a16"
                        x3="1.50623446"
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                        y3="6.15104412"
                        yFract="0.77450946"
                        z3="5.74420232"
                        zFract="0.29093294"/>
                  <atom elementType="Ti"
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                        x3="4.56640069"
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                        y3="6.15328525"
                        yFract="0.77479165"
                        z3="5.73451974"
                        zFract="0.29044253"/>
                  <atom elementType="Ti"
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                        x3="3.05516407"
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                        y3="7.03895393"
                        yFract="0.88631073"
                        z3="3.14411241"
                        zFract="0.15924332"/>
                  <atom elementType="Ti"
                        id="a19"
                        x3="-0.00097951"
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                        y3="7.02416219"
                        yFract="0.88444822"
                        z3="3.17675321"
                        zFract="0.16089652"/>
                  <atom elementType="Ti"
                        id="a20"
                        x3="-3.05488443"
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                        y3="7.0673849"
                        yFract="0.88989061"
                        z3="3.16202813"
                        zFract="0.16015072"/>
                  <atom elementType="Ti"
                        id="a21"
                        x3="4.5607909"
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                        y3="4.3886963"
                        yFract="0.55260322"
                        z3="3.2191224"
                        zFract="0.16304244"/>
                  <atom elementType="Ti"
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                        x3="1.52850366"
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                        y3="4.36166741"
                        yFract="0.54919987"
                        z3="3.220988"
                        zFract="0.16313692"/>
                  <atom elementType="Ti"
                        id="a23"
                        x3="-1.51594423"
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                        y3="4.37958989"
                        yFract="0.55145658"
                        z3="3.17916325"
                        zFract="0.16101858"/>
                  <atom elementType="Ti"
                        id="a24"
                        x3="6.09642661"
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                        y3="1.78095327"
                        yFract="0.22424894"
                        z3="3.14159499"
                        zFract="0.15911582"/>
                  <atom elementType="Ti"
                        id="a25"
                        x3="3.05588602"
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                        y3="1.72735427"
                        yFract="0.21750002"
                        z3="3.2177813"
                        zFract="0.16297451"/>
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                        id="a26"
                        x3="-0.01373481"
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                        y3="1.72844274"
                        yFract="0.21763707"
                        z3="3.24823913"
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                        z3="7.05614749"
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                        yFract="0.88775763"
                        z3="7.05752969"
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                        y3="7.08411768"
                        yFract="0.89199753"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
