<?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">
            <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="7.90484402"
                        yFract="0.99533939"
                        z3="8.24442502"
                        zFract="0.41756446"/>
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                        id="a2"
                        x3="-1.36131836"
                        xFract="0.35126918"
                        y3="7.93733241"
                        yFract="0.99943017"
                        z3="8.27813507"
                        zFract="0.41927181"/>
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                        id="a3"
                        x3="6.13982707"
                        xFract="0.67114477"
                        y3="0.02578038"
                        yFract="0.00324614"
                        z3="8.41241731"
                        zFract="0.42607295"/>
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                        x3="7.65113719"
                        xFract="0.99879172"
                        y3="2.61236552"
                        yFract="0.32893632"
                        z3="8.31314033"
                        zFract="0.42104476"/>
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                        id="a5"
                        x3="4.76553368"
                        xFract="0.68604307"
                        y3="2.64276671"
                        yFract="0.33276429"
                        z3="8.26495866"
                        zFract="0.41860445"/>
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                        id="a6"
                        x3="-3.01920181"
                        xFract="0.00751007"
                        y3="5.34869875"
                        yFract="0.67348205"
                        z3="8.36888083"
                        zFract="0.42386791"/>
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                        id="a7"
                        x3="0.04960778"
                        xFract="0.34398164"
                        y3="5.37778342"
                        yFract="0.67714425"
                        z3="8.32140678"
                        zFract="0.42146344"/>
                  <atom elementType="Ti"
                        id="a8"
                        x3="3.09304673"
                        xFract="0.67899123"
                        y3="5.42758967"
                        yFract="0.68341561"
                        z3="8.26360541"
                        zFract="0.41853591"/>
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                        id="a9"
                        x3="1.49207575"
                        xFract="0.21749237"
                        y3="0.87023599"
                        yFract="0.10957587"
                        z3="5.84806581"
                        zFract="0.29619342"/>
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                        id="a10"
                        x3="4.54986052"
                        xFract="0.5540802"
                        y3="0.92026287"
                        yFract="0.11587501"
                        z3="5.75181738"
                        zFract="0.29131862"/>
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                        id="a11"
                        x3="7.60170415"
                        xFract="0.88473493"
                        y3="0.88634041"
                        yFract="0.11160366"
                        z3="5.76100114"
                        zFract="0.29178376"/>
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                        id="a12"
                        x3="-0.02673787"
                        xFract="0.21992383"
                        y3="3.53951898"
                        yFract="0.44567896"
                        z3="5.84394542"
                        zFract="0.29598473"/>
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                        id="a13"
                        x3="3.00636572"
                        xFract="0.55101598"
                        y3="3.54500307"
                        yFract="0.44636949"
                        z3="5.88912954"
                        zFract="0.29827322"/>
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                        id="a14"
                        x3="6.09593276"
                        xFract="0.88806149"
                        y3="3.54725109"
                        yFract="0.44665255"
                        z3="5.77678318"
                        zFract="0.29258309"/>
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                        id="a15"
                        x3="-1.55661558"
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                        y3="6.18413281"
                        yFract="0.77867583"
                        z3="5.7784328"
                        zFract="0.29266664"/>
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                        id="a16"
                        x3="1.48829018"
                        xFract="0.5528512"
                        y3="6.20353715"
                        yFract="0.78111913"
                        z3="5.77632215"
                        zFract="0.29255974"/>
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                        id="a17"
                        x3="4.5584045"
                        xFract="0.88536765"
                        y3="6.16753996"
                        yFract="0.77658654"
                        z3="5.76498767"
                        zFract="0.29198567"/>
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                        id="a18"
                        x3="3.05513399"
                        xFract="0.77901846"
                        y3="7.08206055"
                        yFract="0.89173851"
                        z3="3.15834219"
                        zFract="0.15996403"/>
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                        id="a19"
                        x3="-0.03699614"
                        xFract="0.4429882"
                        y3="7.10037789"
                        yFract="0.89404494"
                        z3="3.18417514"
                        zFract="0.16127242"/>
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                        id="a20"
                        x3="-3.0935572"
                        xFract="0.10892227"
                        y3="7.08828863"
                        yFract="0.89252272"
                        z3="3.21844514"
                        zFract="0.16300813"/>
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                        id="a21"
                        x3="4.56442322"
                        xFract="0.77461619"
                        y3="4.39797052"
                        yFract="0.55377099"
                        z3="3.22357188"
                        zFract="0.16326779"/>
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                        xFract="0.44350028"
                        y3="4.44792123"
                        yFract="0.56006054"
                        z3="3.26274295"
                        zFract="0.16525173"/>
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                        id="a23"
                        x3="-1.50169603"
                        xFract="0.11551814"
                        y3="4.43587113"
                        yFract="0.55854325"
                        z3="3.18396605"
                        zFract="0.16126183"/>
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                        id="a24"
                        x3="6.08209778"
                        xFract="0.77656341"
                        y3="1.80021016"
                        yFract="0.22667368"
                        z3="3.18609506"
                        zFract="0.16136966"/>
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                        id="a25"
                        x3="3.01767837"
                        xFract="0.44159703"
                        y3="1.78742949"
                        yFract="0.2250644"
                        z3="3.21864159"
                        zFract="0.16301808"/>
                  <atom elementType="Ti"
                        id="a26"
                        x3="-0.02940419"
                        xFract="0.10865255"
                        y3="1.77673578"
                        yFract="0.2237179"
                        z3="3.26671684"
                        zFract="0.165453"/>
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                        xFract="0.77908227"
                        y3="7.07882885"
                        yFract="0.89133159"
                        z3="7.05660158"
                        zFract="0.35740346"/>
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                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a20 a37" 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 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a44" 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 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a59" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a54" order="S"/>
                  <bond atomRefs2="a25 a55" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15AgTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Ag Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1808.5937999999992</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">434.0000</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">26 18 15 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">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-553.62569543</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-553.61457794</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-553.62198960</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.3112</array>
                     <array dataType="xsd:double"
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                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a56" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a31 a60" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
               </bondArray>
               <formula concise="C18HO15AgTi26">
                  <atomArray count="18 1 15 1 26" elementType="C H O Ag Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1808.5937999999992</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
