<?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">2025-11-09T10:36:13.000</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="0.00260834"
                        yFract="0.00032843"
                        z3="8.22886274"
                        zFract="0.41677626"/>
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                        id="a2"
                        x3="6.32693074"
                        xFract="0.69584683"
                        y3="0.09406781"
                        yFract="0.01184456"
                        z3="8.32062492"
                        zFract="0.42142384"/>
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                        id="a3"
                        x3="7.66475744"
                        xFract="0.9924559"
                        y3="2.48813818"
                        yFract="0.31329422"
                        z3="8.35669537"
                        zFract="0.42325074"/>
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                        x3="4.74463079"
                        xFract="0.68120481"
                        y3="2.60212203"
                        yFract="0.32764651"
                        z3="8.30287341"
                        zFract="0.42052476"/>
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                        x3="6.16236024"
                        xFract="0.99971602"
                        y3="5.20568416"
                        yFract="0.65547435"
                        z3="8.19860079"
                        zFract="0.41524355"/>
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                        id="a6"
                        x3="-0.00601303"
                        xFract="0.33259257"
                        y3="5.29322074"
                        yFract="0.66649653"
                        z3="8.10649586"
                        zFract="0.41057861"/>
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                        id="a7"
                        x3="1.46760317"
                        xFract="0.21545864"
                        y3="0.88032056"
                        yFract="0.11084567"
                        z3="5.92273831"
                        zFract="0.29997544"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="4.53047951"
                        xFract="0.54976049"
                        y3="0.8852187"
                        yFract="0.11146242"
                        z3="5.74700713"
                        zFract="0.29107499"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.64424709"
                        xFract="0.88642476"
                        y3="0.83949465"
                        yFract="0.10570507"
                        z3="5.78892184"
                        zFract="0.29319789"/>
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                        id="a10"
                        x3="-0.05868613"
                        xFract="0.21415283"
                        y3="3.50319006"
                        yFract="0.4411046"
                        z3="5.75747544"
                        zFract="0.29160519"/>
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                        xFract="0.5506917"
                        y3="3.53808079"
                        yFract="0.44549787"
                        z3="5.93825992"
                        zFract="0.30076158"/>
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                        id="a12"
                        x3="6.06192642"
                        xFract="0.88157214"
                        y3="3.50307681"
                        yFract="0.44109034"
                        z3="5.75031999"
                        zFract="0.29124278"/>
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                        id="a13"
                        x3="-1.59189125"
                        xFract="0.21553657"
                        y3="6.18075815"
                        yFract="0.77825091"
                        z3="5.74399537"
                        zFract="0.29092245"/>
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                        id="a14"
                        x3="1.53216046"
                        xFract="0.5577673"
                        y3="6.20563753"
                        yFract="0.7813836"
                        z3="5.80500062"
                        zFract="0.29401225"/>
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                        xFract="0.88271259"
                        y3="6.18045406"
                        yFract="0.77821262"
                        z3="5.93952887"
                        zFract="0.30082585"/>
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                        id="a16"
                        x3="3.0512282"
                        xFract="0.77458972"
                        y3="7.01848073"
                        yFract="0.88373285"
                        z3="3.21749821"
                        zFract="0.16296017"/>
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                        id="a17"
                        x3="-0.02909812"
                        xFract="0.44474006"
                        y3="7.11452416"
                        yFract="0.89582617"
                        z3="3.1887457"
                        zFract="0.16150391"/>
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                        id="a18"
                        x3="-3.11164499"
                        xFract="0.10694545"
                        y3="7.08821835"
                        yFract="0.89251387"
                        z3="3.22801114"
                        zFract="0.16349263"/>
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                        id="a19"
                        x3="4.52226401"
                        xFract="0.77116768"
                        y3="4.41621726"
                        yFract="0.55606853"
                        z3="3.29883927"
                        zFract="0.16707994"/>
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                        id="a20"
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                        xFract="0.43977458"
                        y3="4.42824115"
                        yFract="0.55758252"
                        z3="3.26058946"
                        zFract="0.16514266"/>
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                        id="a21"
                        x3="-1.5527334"
                        xFract="0.11167156"
                        y3="4.46317246"
                        yFract="0.5619809"
                        z3="3.13016621"
                        zFract="0.15853697"/>
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                        id="a22"
                        x3="6.1278928"
                        xFract="0.77969738"
                        y3="1.77066994"
                        yFract="0.22295412"
                        z3="3.15927391"
                        zFract="0.16001122"/>
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                        id="a23"
                        x3="3.01277125"
                        xFract="0.44166742"
                        y3="1.79704692"
                        yFract="0.22627538"
                        z3="3.22905955"
                        zFract="0.16354573"/>
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                        id="a24"
                        x3="-0.00823646"
                        xFract="0.10810057"
                        y3="1.7313047"
                        yFract="0.21799744"
                        z3="3.25936849"
                        zFract="0.16508082"/>
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                        id="a25"
                        x3="3.03567023"
                        xFract="0.77502652"
                        y3="7.05236594"
                        yFract="0.88799951"
                        z3="7.05515414"
                        zFract="0.35733015"/>
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                        id="a26"
                        x3="-0.01593882"
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                        y3="7.04882919"
                        yFract="0.88755418"
                        z3="7.05977228"
                        zFract="0.35756405"/>
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                        x3="-3.02287527"
                        xFract="0.11352457"
                        y3="7.03896556"
                        yFract="0.8863122"
                        z3="7.0726705"
                        zFract="0.35821732"/>
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                        z3="7.05783025"
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                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a43 a57" order="S"/>
               </bondArray>
               <formula concise="C18HO13AgTi24">
                  <atomArray count="18 1 13 1 24" elementType="C H O Ag Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1680.8609999999994</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">402.0000</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 Ag 02Apr2005|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Ti C O Ag H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">47.880 12.011 16.000 107.868 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.000 4.000 6.000 11.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">24 18 13 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">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-508.08466938</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-508.09842708</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-508.08925528</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3731</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.4168074E-06</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>
               </crystal>
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                        y3="0.00263611"
                        yFract="0.00033193"
                        z3="8.22886052"
                        zFract="0.41677616"/>
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                        id="a2"
                        x3="6.3269483"
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                        y3="0.09409265"
                        yFract="0.01184769"
                        z3="8.32061001"
                        zFract="0.42142309"/>
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                        z3="8.30285827"
                        zFract="0.420524"/>
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                        id="a6"
                        x3="-0.00597556"
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                        z3="8.10649041"
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                        z3="5.92271736"
                        zFract="0.29997439"/>
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                        y3="0.88524569"
                        yFract="0.11146582"
                        z3="5.74699218"
                        zFract="0.29107424"/>
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                        x3="7.6442673"
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                        y3="0.83951737"
                        yFract="0.10570793"
                        z3="5.78890194"
                        zFract="0.29319689"/>
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                        id="a10"
                        x3="-0.05865451"
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                        y3="3.50321514"
                        yFract="0.44110775"
                        z3="5.75744859"
                        zFract="0.29160384"/>
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                        x3="3.00740693"
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                        y3="3.53810295"
                        yFract="0.44550066"
                        z3="5.93823984"
                        zFract="0.30076057"/>
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                        y3="3.50310172"
                        yFract="0.44109347"
                        z3="5.75029857"
                        zFract="0.2912417"/>
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                        id="a13"
                        x3="-1.59187224"
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                        yFract="0.77825515"
                        z3="5.74397642"
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                        z3="5.80498876"
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                        z3="5.93950541"
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                        yFract="0.8925182"
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
