<?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">2025-11-09T10:36:50.000</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>
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                        y3="0.06025726"
                        yFract="0.0075873"
                        z3="8.36925675"
                        zFract="0.42388695"/>
                  <atom elementType="Ti"
                        id="a2"
                        x3="3.02580689"
                        xFract="0.33370559"
                        y3="0.05963351"
                        yFract="0.00750876"
                        z3="8.35720773"
                        zFract="0.42327669"/>
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                        id="a3"
                        x3="6.1416613"
                        xFract="0.67060965"
                        y3="0.01410371"
                        yFract="0.00177587"
                        z3="8.32120362"
                        zFract="0.42145315"/>
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                        xFract="0.01214812"
                        y3="2.62162223"
                        yFract="0.33010188"
                        z3="8.30183606"
                        zFract="0.42047222"/>
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                        id="a5"
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                        xFract="0.66686183"
                        y3="2.7004516"
                        yFract="0.34002769"
                        z3="8.36008642"
                        zFract="0.42342249"/>
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                        id="a6"
                        x3="-3.01184182"
                        xFract="0.00377746"
                        y3="5.27666316"
                        yFract="0.66441168"
                        z3="8.36907531"
                        zFract="0.42387776"/>
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                        id="a7"
                        x3="0.07180219"
                        xFract="0.33891664"
                        y3="5.25889055"
                        yFract="0.66217384"
                        z3="8.30639102"
                        zFract="0.42070292"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09233977"
                        xFract="0.66654956"
                        y3="5.2311942"
                        yFract="0.65868645"
                        z3="8.35839613"
                        zFract="0.42333688"/>
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                        id="a9"
                        x3="1.49444948"
                        xFract="0.2178592"
                        y3="0.87195119"
                        yFract="0.10979184"
                        z3="5.80149171"
                        zFract="0.29383453"/>
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                        id="a10"
                        x3="4.5581017"
                        xFract="0.55079889"
                        y3="0.85386933"
                        yFract="0.10751506"
                        z3="5.79659044"
                        zFract="0.29358629"/>
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                        id="a11"
                        x3="7.59586068"
                        xFract="0.88148635"
                        y3="0.84486207"
                        yFract="0.10638091"
                        z3="5.77059183"
                        zFract="0.29226951"/>
                  <atom elementType="Ti"
                        id="a12"
                        x3="-0.02982149"
                        xFract="0.21756362"
                        y3="3.50737105"
                        yFract="0.44163105"
                        z3="5.79695274"
                        zFract="0.29360464"/>
                  <atom elementType="Ti"
                        id="a13"
                        x3="2.97078646"
                        xFract="0.54315675"
                        y3="3.48179438"
                        yFract="0.43841056"
                        z3="5.83776592"
                        zFract="0.29567175"/>
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                        id="a14"
                        x3="6.06196008"
                        xFract="0.88115666"
                        y3="3.49641915"
                        yFract="0.44025204"
                        z3="5.84189954"
                        zFract="0.29588111"/>
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                        id="a15"
                        x3="-1.5767442"
                        xFract="0.21563083"
                        y3="6.1560199"
                        yFract="0.77513599"
                        z3="5.83876694"
                        zFract="0.29572245"/>
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                        id="a16"
                        x3="1.47583155"
                        xFract="0.55006505"
                        y3="6.18086171"
                        yFract="0.77826395"
                        z3="5.75914323"
                        zFract="0.29168966"/>
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                        id="a17"
                        x3="4.53100223"
                        xFract="0.88143693"
                        y3="6.15256765"
                        yFract="0.7747013"
                        z3="5.84672993"
                        zFract="0.29612576"/>
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                        id="a18"
                        x3="3.03224634"
                        xFract="0.77439347"
                        y3="7.0482411"
                        yFract="0.88748013"
                        z3="3.15746733"
                        zFract="0.15991972"/>
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                        id="a19"
                        x3="-0.06490004"
                        xFract="0.43813385"
                        y3="7.07160374"
                        yFract="0.89042184"
                        z3="3.18252671"
                        zFract="0.16118893"/>
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                        id="a20"
                        x3="-3.11004942"
                        xFract="0.10719876"
                        y3="7.08947824"
                        yFract="0.89267251"
                        z3="3.22504578"
                        zFract="0.16334244"/>
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                        id="a21"
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                        xFract="0.77389351"
                        y3="4.42534849"
                        yFract="0.55721829"
                        z3="3.26491401"
                        zFract="0.16536169"/>
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                        id="a22"
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                        xFract="0.43912515"
                        y3="4.42659536"
                        yFract="0.55737529"
                        z3="3.18388313"
                        zFract="0.16125763"/>
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                        id="a23"
                        x3="-1.57141616"
                        xFract="0.10740416"
                        y3="4.42774979"
                        yFract="0.55752065"
                        z3="3.22014648"
                        zFract="0.1630943"/>
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                        id="a24"
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                        xFract="0.77543502"
                        y3="1.79504382"
                        yFract="0.22602316"
                        z3="3.18356584"
                        zFract="0.16124156"/>
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                        id="a25"
                        x3="3.02643497"
                        xFract="0.44230122"
                        y3="1.78344776"
                        yFract="0.22456304"
                        z3="3.18442491"
                        zFract="0.16128507"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.05604155"
                        xFract="0.10570638"
                        y3="1.77607692"
                        yFract="0.22363494"
                        z3="3.18490824"
                        zFract="0.16130955"/>
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                        xFract="0.77881095"
                        y3="7.04994764"
                        yFract="0.88769501"
                        z3="7.04672776"
                        zFract="0.35690337"/>
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                        y3="7.04872611"
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                        y3="4.48393939"
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                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a19 a55" order="S"/>
                  <bond atomRefs2="a19 a54" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a55" 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 a62" order="S"/>
                  <bond atomRefs2="a24 a39" 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="a46 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.7237999999988</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">441.0000</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 18 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">-572.98887352</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-572.96221966</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-572.97998890</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6365</array>
                     <array dataType="xsd:double"
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                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a39" 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="a46 a63" order="S"/>
               </bondArray>
               <formula concise="C18HO18Ti26">
                  <atomArray count="18 1 18 26" elementType="C H O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1748.7237999999988</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
