<?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">2025-11-09T10:36:36.000</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="7.91818681"
                        yFract="0.99701945"
                        z3="8.22069126"
                        zFract="0.41636239"/>
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                        x3="-1.34409279"
                        xFract="0.35304846"
                        y3="7.93575841"
                        yFract="0.99923198"
                        z3="8.25809365"
                        zFract="0.41825675"/>
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                        x3="6.14511036"
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                        y3="0.03079487"
                        yFract="0.00387754"
                        z3="8.38471419"
                        zFract="0.42466984"/>
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                        yFract="0.33092663"
                        z3="8.35342911"
                        zFract="0.42308531"/>
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                        xFract="0.68131595"
                        y3="2.61741646"
                        yFract="0.32957231"
                        z3="8.25597452"
                        zFract="0.41814942"/>
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                        z3="8.40833127"
                        zFract="0.425866"/>
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                        xFract="0.33960753"
                        y3="5.32500867"
                        yFract="0.67049911"
                        z3="8.34821213"
                        zFract="0.42282108"/>
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                        id="a8"
                        x3="3.04327805"
                        xFract="0.67406979"
                        y3="5.4356208"
                        yFract="0.68442685"
                        z3="8.25709282"
                        zFract="0.41820606"/>
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                        id="a9"
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                        xFract="0.22291463"
                        y3="0.91499813"
                        yFract="0.1152121"
                        z3="5.88662303"
                        zFract="0.29814627"/>
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                        id="a10"
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                        xFract="0.55044048"
                        y3="0.89078182"
                        yFract="0.1121629"
                        z3="5.74196825"
                        zFract="0.29081978"/>
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                        id="a11"
                        x3="7.59146138"
                        xFract="0.88395091"
                        y3="0.89162826"
                        yFract="0.11226948"
                        z3="5.74693092"
                        zFract="0.29107113"/>
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                        xFract="0.22204074"
                        y3="3.53270153"
                        yFract="0.44482054"
                        z3="5.90261179"
                        zFract="0.29895607"/>
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                        x3="3.00045834"
                        xFract="0.54967297"
                        y3="3.53390297"
                        yFract="0.44497182"
                        z3="5.92697973"
                        zFract="0.30019026"/>
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                        xFract="0.88817686"
                        y3="3.53550238"
                        yFract="0.44517321"
                        z3="5.77443521"
                        zFract="0.29246417"/>
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                        y3="6.15864619"
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                        z3="5.79513589"
                        zFract="0.29351262"/>
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                        xFract="0.55436296"
                        y3="6.21514687"
                        yFract="0.78258097"
                        z3="5.76030102"
                        zFract="0.2917483"/>
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                        id="a17"
                        x3="4.56484295"
                        xFract="0.88621261"
                        y3="6.16980935"
                        yFract="0.77687229"
                        z3="5.76092394"
                        zFract="0.29177985"/>
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                        xFract="0.77941847"
                        y3="7.08525397"
                        yFract="0.89214061"
                        z3="3.15763674"
                        zFract="0.1599283"/>
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                        x3="-0.02270571"
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                        y3="7.07965091"
                        yFract="0.8914351"
                        z3="3.18440872"
                        zFract="0.16128425"/>
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                        y3="4.40197465"
                        yFract="0.55427517"
                        z3="3.22674614"
                        zFract="0.16342856"/>
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                        xFract="0.44599108"
                        y3="4.43778409"
                        yFract="0.55878412"
                        z3="3.2868633"
                        zFract="0.16647338"/>
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                        id="a23"
                        x3="-1.46854653"
                        xFract="0.11825069"
                        y3="4.42185757"
                        yFract="0.55677873"
                        z3="3.18419844"
                        zFract="0.1612736"/>
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                        id="a24"
                        x3="6.09186089"
                        xFract="0.77877855"
                        y3="1.81848461"
                        yFract="0.22897471"
                        z3="3.13488563"
                        zFract="0.158776"/>
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                        id="a25"
                        x3="3.05659109"
                        xFract="0.44622458"
                        y3="1.79353336"
                        yFract="0.22583297"
                        z3="3.22460016"
                        zFract="0.16331987"/>
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                        id="a26"
                        x3="-0.02438551"
                        xFract="0.10957887"
                        y3="1.78275658"
                        yFract="0.22447601"
                        z3="3.26727737"
                        zFract="0.16548139"/>
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                        xFract="0.77902454"
                        y3="7.07907401"
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                        zFract="0.35736954"/>
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                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" 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 a41" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a39" 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 a56" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
               </bondArray>
               <formula concise="C18HO15Ti26">
                  <atomArray count="18 1 15 26" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1700.725599999999</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">423.0000</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="4">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Ti C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">47.880 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">26 18 15 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">-549.28409855</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-549.28953222</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-549.28590977</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5148</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.8037471E-05</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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                        y3="7.91877023"
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                        z3="8.22317547"
                        zFract="0.41648822"/>
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                        x3="3.24119046"
                        xFract="0.35308702"
                        y3="-0.00557242"
                        yFract="-0.00070165"
                        z3="8.2584221"
                        zFract="0.41827339"/>
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                        z3="8.25681204"
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                        x3="-3.03013831"
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                        z3="8.34750422"
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                        y3="5.4344294"
                        yFract="0.68427683"
                        z3="8.25789852"
                        zFract="0.41824688"/>
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                        x3="1.51721921"
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                        y3="0.91639683"
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                        z3="5.88686808"
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                        y3="0.8925565"
                        yFract="0.11238636"
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                        x3="-0.00000294"
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                        z3="5.90339898"
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                        z3="3.22583807"
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                        z3="3.26876633"
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                  <bond atomRefs2="a20 a37" order="S"/>
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                  <bond atomRefs2="a22 a43" order="S"/>
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               <formula concise="C18HO15Ti26">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1700.725599999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
