<?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="7.91278921"
                        yFract="0.99633981"
                        z3="8.21630294"
                        zFract="0.41614013"/>
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                        id="a2"
                        x3="-1.3831024"
                        xFract="0.34774293"
                        y3="7.91905351"
                        yFract="0.99712858"
                        z3="8.25789996"
                        zFract="0.41824694"/>
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                        x3="1.56416406"
                        xFract="0.67055473"
                        y3="7.94168915"
                        yFract="0.99997875"
                        z3="8.42287713"
                        zFract="0.42660272"/>
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                        y3="2.54452656"
                        yFract="0.32039437"
                        z3="8.23510345"
                        zFract="0.41709234"/>
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                        x3="4.68640098"
                        xFract="0.67192436"
                        y3="2.55557099"
                        yFract="0.32178503"
                        z3="8.25196469"
                        zFract="0.41794633"/>
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                        y3="5.2978923"
                        yFract="0.66708475"
                        z3="8.40400001"
                        zFract="0.42564663"/>
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                        xFract="0.34840364"
                        y3="5.4325114"
                        yFract="0.68403533"
                        z3="8.25921077"
                        zFract="0.41831333"/>
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                        id="a8"
                        x3="3.09081633"
                        xFract="0.67859124"
                        y3="5.4250995"
                        yFract="0.68310206"
                        z3="8.2520646"
                        zFract="0.41795139"/>
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                        id="a9"
                        x3="1.52313709"
                        xFract="0.22161008"
                        y3="0.88184071"
                        yFract="0.11103708"
                        z3="5.90143544"
                        zFract="0.29889649"/>
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                        xFract="0.55091053"
                        y3="0.85502138"
                        yFract="0.10766012"
                        z3="5.73848223"
                        zFract="0.29064322"/>
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                        id="a11"
                        x3="7.59269054"
                        xFract="0.88173561"
                        y3="0.85431209"
                        yFract="0.10757081"
                        z3="5.7421649"
                        zFract="0.29082974"/>
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                        x3="-0.00402561"
                        xFract="0.22112781"
                        y3="3.51930385"
                        yFract="0.44313357"
                        z3="5.90557439"
                        zFract="0.29910612"/>
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                        xFract="0.5488274"
                        y3="3.50748073"
                        yFract="0.44164486"
                        z3="5.91625929"
                        zFract="0.29964729"/>
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                        xFract="0.88484751"
                        y3="3.52419373"
                        yFract="0.44374928"
                        z3="5.76236447"
                        zFract="0.29185281"/>
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                        y3="6.14752164"
                        yFract="0.77406593"
                        z3="5.76419929"
                        zFract="0.29194574"/>
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                        xFract="0.55154289"
                        y3="6.16543442"
                        yFract="0.77632142"
                        z3="5.74967752"
                        zFract="0.29121024"/>
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                        id="a17"
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                        xFract="0.88556474"
                        y3="6.16205547"
                        yFract="0.77589596"
                        z3="5.76305907"
                        zFract="0.29188799"/>
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                        xFract="0.77716173"
                        y3="7.05776879"
                        yFract="0.88867981"
                        z3="3.16268628"
                        zFract="0.16018405"/>
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                        id="a19"
                        x3="-0.00930133"
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                        y3="7.05964727"
                        yFract="0.88891634"
                        z3="3.16460778"
                        zFract="0.16028137"/>
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                        y3="4.4186593"
                        yFract="0.55637602"
                        z3="3.24891459"
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                        y3="4.38982162"
                        yFract="0.55274492"
                        z3="3.28238159"
                        zFract="0.16624639"/>
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                        id="a23"
                        x3="-1.50675217"
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                        y3="4.39910398"
                        yFract="0.55391371"
                        z3="3.22056348"
                        zFract="0.16311542"/>
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                        id="a24"
                        x3="6.09618655"
                        xFract="0.77933481"
                        y3="1.81982782"
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                        z3="3.13203577"
                        zFract="0.15863166"/>
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                        id="a25"
                        x3="3.05497594"
                        xFract="0.44581045"
                        y3="1.78975296"
                        yFract="0.22535696"
                        z3="3.22752583"
                        zFract="0.16346805"/>
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                        id="a26"
                        x3="-0.03025571"
                        xFract="0.10704074"
                        y3="1.75260913"
                        yFract="0.22067999"
                        z3="3.28600246"
                        zFract="0.16642978"/>
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                        z3="7.05566472"
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                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a51" 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="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a22 a43" 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 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a41" 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 a40" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a56" 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">-547.15896241</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-547.14939693</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-547.15577392</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3585</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2104526E-02</array>
                  </module>
               </property>
            </propertyList>
            <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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                        yFract="0.99633175"
                        z3="8.21625629"
                        zFract="0.41613778"/>
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                        x3="-1.3830744"
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                        yFract="0.9971195"
                        z3="8.25786559"
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                        x3="-3.02142068"
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                        id="a8"
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                        y3="5.42513527"
                        yFract="0.68310656"
                        z3="8.2519908"
                        zFract="0.41794766"/>
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                        x3="1.5231441"
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                        z3="5.90143545"
                        zFract="0.2988965"/>
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                        id="a10"
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                        z3="5.73848498"
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                        id="a11"
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                        yFract="0.10756616"
                        z3="5.74217161"
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                        y3="3.50743911"
                        yFract="0.44163962"
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               <formula concise="C18HO15Ti26">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
