<?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">2025-10-30T15:07:32.000</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="7.92981052"
                        yFract="0.99848305"
                        z3="8.29256246"
                        zFract="0.42000253"/>
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                        id="a2"
                        x3="-1.39181182"
                        xFract="0.34642935"
                        y3="7.91327414"
                        yFract="0.99640087"
                        z3="8.26955824"
                        zFract="0.41883741"/>
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                        id="a3"
                        x3="6.14663719"
                        xFract="0.6737023"
                        y3="0.05460798"
                        yFract="0.00687597"
                        z3="8.36113937"
                        zFract="0.42347582"/>
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                        y3="2.70682351"
                        yFract="0.34083001"
                        z3="8.36887944"
                        zFract="0.42386784"/>
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                        id="a5"
                        x3="4.61878832"
                        xFract="0.67373964"
                        y3="2.70151295"
                        yFract="0.34016133"
                        z3="8.38588245"
                        zFract="0.42472901"/>
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                        id="a6"
                        x3="-3.02326694"
                        xFract="0.00738042"
                        y3="5.35368044"
                        yFract="0.67410932"
                        z3="8.35498731"
                        zFract="0.42316423"/>
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                        id="a7"
                        x3="0.03870919"
                        xFract="0.33898165"
                        y3="5.31724193"
                        yFract="0.66952116"
                        z3="8.38375503"
                        zFract="0.42462126"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09114202"
                        xFract="0.67026208"
                        y3="5.29223738"
                        yFract="0.66637271"
                        z3="8.41002985"
                        zFract="0.42595203"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="1.50525193"
                        xFract="0.21661056"
                        y3="0.83340777"
                        yFract="0.10493864"
                        z3="5.74799671"
                        zFract="0.29112511"/>
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                        x3="4.60304776"
                        xFract="0.55587806"
                        y3="0.85669655"
                        yFract="0.10787105"
                        z3="5.73627346"
                        zFract="0.29053135"/>
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                        id="a11"
                        x3="7.61597899"
                        xFract="0.88483267"
                        y3="0.86316813"
                        yFract="0.10868592"
                        z3="5.74387533"
                        zFract="0.29091637"/>
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                        id="a12"
                        x3="-0.0549449"
                        xFract="0.21653675"
                        y3="3.53457557"
                        yFract="0.44505651"
                        z3="5.73869271"
                        zFract="0.29065388"/>
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                        id="a13"
                        x3="3.03567078"
                        xFract="0.55248304"
                        y3="3.51754759"
                        yFract="0.44291243"
                        z3="5.75590342"
                        zFract="0.29152557"/>
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                        id="a14"
                        x3="6.08998443"
                        xFract="0.88523735"
                        y3="3.51269607"
                        yFract="0.44230155"
                        z3="5.76109888"
                        zFract="0.29178871"/>
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                        id="a15"
                        x3="-1.55042597"
                        xFract="0.21858971"
                        y3="6.15743339"
                        yFract="0.77531397"
                        z3="5.75183713"
                        zFract="0.29131962"/>
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                        id="a16"
                        x3="1.50903016"
                        xFract="0.55143515"
                        y3="6.14512232"
                        yFract="0.77376382"
                        z3="5.7485454"
                        zFract="0.2911529"/>
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                        id="a17"
                        x3="4.56063412"
                        xFract="0.88466305"
                        y3="6.15248649"
                        yFract="0.77469108"
                        z3="5.75300539"
                        zFract="0.29137879"/>
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                        id="a18"
                        x3="3.08175793"
                        xFract="0.78365605"
                        y3="7.10960871"
                        yFract="0.89520724"
                        z3="3.12397111"
                        zFract="0.1582232"/>
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                        id="a19"
                        x3="0.03540869"
                        xFract="0.4454639"
                        y3="7.01429236"
                        yFract="0.88320547"
                        z3="3.12553365"
                        zFract="0.15830234"/>
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                        id="a20"
                        x3="-3.0630217"
                        xFract="0.11132626"
                        y3="7.07358388"
                        yFract="0.89067117"
                        z3="3.16218913"
                        zFract="0.16015887"/>
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                        id="a21"
                        x3="4.57730397"
                        xFract="0.77855498"
                        y3="4.43822303"
                        yFract="0.55883939"
                        z3="3.16053398"
                        zFract="0.16007504"/>
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                        id="a22"
                        x3="1.56471571"
                        xFract="0.44582625"
                        y3="4.37121035"
                        yFract="0.55040148"
                        z3="3.13147939"
                        zFract="0.15860348"/>
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                        id="a23"
                        x3="-1.55029304"
                        xFract="0.11199216"
                        y3="4.46403796"
                        yFract="0.56208988"
                        z3="3.13640751"
                        zFract="0.15885308"/>
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                        id="a24"
                        x3="6.13654817"
                        xFract="0.7836418"
                        y3="1.81833046"
                        yFract="0.2289553"
                        z3="3.12355253"
                        zFract="0.158202"/>
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                        id="a25"
                        x3="3.09356761"
                        xFract="0.44540475"
                        y3="1.71646621"
                        yFract="0.21612905"
                        z3="3.13111708"
                        zFract="0.15858513"/>
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                        id="a26"
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                        xFract="0.11720357"
                        y3="1.81699202"
                        yFract="0.22878677"
                        z3="3.13433675"
                        zFract="0.1587482"/>
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                        y3="7.07902231"
                        yFract="0.89135595"
                        z3="7.04974802"
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                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a56" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a43" 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="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a56" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a58" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a62" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a61" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a60" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a59" 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 a64" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
               </bondArray>
               <formula concise="C18HNiO18Ti26">
                  <atomArray count="18 1 1 18 26" elementType="C H Ni O Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1807.417199999999</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">451.0000</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 Ni 02Aug2007|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ni H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 58.690 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 10.000 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">-582.71694259</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-582.72897688</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-582.72095402</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.2889</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9119362E-05</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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                        yFract="0.99933055"
                        z3="8.30538341"
                        zFract="0.4206519"/>
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                        yFract="0.66333175"
                        z3="8.41163368"
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                        z3="5.76356744"
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                        z3="5.75175413"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
