<?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">2025-10-19T21:17:47.000</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="7.9126349"
                        yFract="0.99632038"
                        z3="8.19203076"
                        zFract="0.41491079"/>
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                        id="a2"
                        x3="-1.36981563"
                        xFract="0.34746901"
                        y3="7.89168928"
                        yFract="0.99368301"
                        z3="8.2254638"
                        zFract="0.41660411"/>
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                        id="a3"
                        x3="6.14956808"
                        xFract="0.67238249"
                        y3="0.02856805"
                        yFract="0.00359715"
                        z3="8.3730567"
                        zFract="0.42407941"/>
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                        xFract="0.98944473"
                        y3="2.56545852"
                        yFract="0.32303002"
                        z3="8.19661454"
                        zFract="0.41514295"/>
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                        xFract="0.68419677"
                        y3="2.62447344"
                        yFract="0.33046089"
                        z3="8.23380606"
                        zFract="0.41702663"/>
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                        id="a6"
                        x3="-3.02619466"
                        xFract="0.00501628"
                        y3="5.32120007"
                        yFract="0.67001955"
                        z3="8.35356732"
                        zFract="0.42309231"/>
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                        id="a7"
                        x3="0.09001827"
                        xFract="0.35333476"
                        y3="5.4563527"
                        yFract="0.68703731"
                        z3="8.25924394"
                        zFract="0.41831501"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.03930494"
                        xFract="0.67522831"
                        y3="5.46090402"
                        yFract="0.68761039"
                        z3="8.27215183"
                        zFract="0.41896877"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.45758993"
                        xFract="0.21385377"
                        y3="0.87217269"
                        yFract="0.10981973"
                        z3="5.87575649"
                        zFract="0.2975959"/>
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                        id="a10"
                        x3="4.52845266"
                        xFract="0.54943357"
                        y3="0.88353662"
                        yFract="0.11125062"
                        z3="5.76707916"
                        zFract="0.2920916"/>
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                        id="a11"
                        x3="7.57978554"
                        xFract="0.8801301"
                        y3="0.85116275"
                        yFract="0.10717426"
                        z3="5.75925853"
                        zFract="0.2916955"/>
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                        id="a12"
                        x3="-0.01693533"
                        xFract="0.21986089"
                        y3="3.52154076"
                        yFract="0.44341523"
                        z3="5.91886195"
                        zFract="0.29977911"/>
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                        id="a13"
                        x3="3.00503009"
                        xFract="0.55193478"
                        y3="3.56191041"
                        yFract="0.44849838"
                        z3="5.89791981"
                        zFract="0.29871843"/>
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                        xFract="0.88588313"
                        y3="3.54536601"
                        yFract="0.44641519"
                        z3="5.78198515"
                        zFract="0.29284656"/>
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                        x3="-1.59968913"
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                        y3="6.14993938"
                        yFract="0.77437036"
                        z3="5.79595566"
                        zFract="0.29355414"/>
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                        x3="1.4886211"
                        xFract="0.55250096"
                        y3="6.19740087"
                        yFract="0.78034648"
                        z3="5.77850999"
                        zFract="0.29267055"/>
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                        id="a17"
                        x3="4.5524498"
                        xFract="0.88272787"
                        y3="6.1359243"
                        yFract="0.77260565"
                        z3="5.76756013"
                        zFract="0.29211596"/>
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                        id="a18"
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                        xFract="0.76648894"
                        y3="7.04063478"
                        yFract="0.88652238"
                        z3="3.38371077"
                        zFract="0.17137852"/>
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                        id="a19"
                        x3="-0.09336091"
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                        y3="7.04334463"
                        yFract="0.88686359"
                        z3="3.4223442"
                        zFract="0.17333523"/>
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                        id="a20"
                        x3="-3.14966441"
                        xFract="0.09997342"
                        y3="7.04332819"
                        yFract="0.88686152"
                        z3="3.42579862"
                        zFract="0.17351019"/>
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                        xFract="0.76438208"
                        y3="4.3611975"
                        yFract="0.54914071"
                        z3="3.41708773"
                        zFract="0.173069"/>
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                        xFract="0.43354032"
                        y3="4.3787008"
                        yFract="0.55134464"
                        z3="3.43171039"
                        zFract="0.17380961"/>
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                        id="a23"
                        x3="-1.60037361"
                        xFract="0.10033226"
                        y3="4.36557751"
                        yFract="0.54969222"
                        z3="3.4295733"
                        zFract="0.17370137"/>
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                        id="a24"
                        x3="6.01932584"
                        xFract="0.76423514"
                        y3="1.71311562"
                        yFract="0.21570716"
                        z3="3.41503889"
                        zFract="0.17296523"/>
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                        id="a25"
                        x3="2.96157047"
                        xFract="0.43309999"
                        y3="1.74964665"
                        yFract="0.22030697"
                        z3="3.43024953"
                        zFract="0.17373562"/>
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                        id="a26"
                        x3="-0.07974666"
                        xFract="0.10009283"
                        y3="1.72797134"
                        yFract="0.21757772"
                        z3="3.42931267"
                        zFract="0.17368817"/>
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                        y3="7.05071181"
                        yFract="0.88779123"
                        z3="7.0520792"
                        zFract="0.35717441"/>
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                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a53" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a21 a53" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" 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 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a34 a60" 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">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-549.50626750</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-549.50656798</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-549.50636766</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3708</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9680400E-05</array>
                  </module>
               </property>
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                  <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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               <formula concise="C18HO15Ti26">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
