<?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">2026-02-25T11:04:38.000</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="7.8792374"
                        yFract="0.99211513"
                        z3="8.34671297"
                        zFract="0.42274515"/>
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                        id="a2"
                        x3="6.27723121"
                        xFract="0.69229183"
                        y3="0.12368332"
                        yFract="0.0155736"
                        z3="8.30185067"
                        zFract="0.42047296"/>
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                        id="a3"
                        x3="7.62324608"
                        xFract="0.99292372"
                        y3="2.56746869"
                        yFract="0.32328313"
                        z3="8.38162681"
                        zFract="0.42451347"/>
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                        xFract="0.68693565"
                        y3="2.64989723"
                        yFract="0.33366213"
                        z3="8.26313253"
                        zFract="0.41851196"/>
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                        x3="-3.02029383"
                        xFract="0.00381685"
                        y3="5.29192813"
                        yFract="0.66633377"
                        z3="8.22970305"
                        zFract="0.41681882"/>
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                        id="a6"
                        x3="-0.1859012"
                        xFract="0.31660224"
                        y3="5.35081033"
                        yFract="0.67374793"
                        z3="8.26265808"
                        zFract="0.41848793"/>
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                        id="a7"
                        x3="1.46932479"
                        xFract="0.20850056"
                        y3="0.76681847"
                        yFract="0.09655404"
                        z3="5.74343523"
                        zFract="0.29089408"/>
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                        id="a8"
                        x3="4.55802641"
                        xFract="0.55139639"
                        y3="0.86349026"
                        yFract="0.10872648"
                        z3="5.75761405"
                        zFract="0.29161221"/>
                  <atom elementType="Ti"
                        id="a9"
                        x3="7.61547329"
                        xFract="0.88318561"
                        y3="0.83788261"
                        yFract="0.10550209"
                        z3="5.81537673"
                        zFract="0.29453778"/>
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                        id="a10"
                        x3="-0.08990905"
                        xFract="0.21053297"
                        y3="3.49977292"
                        yFract="0.44067433"
                        z3="5.74302219"
                        zFract="0.29087316"/>
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                        id="a11"
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                        xFract="0.55487904"
                        y3="3.49914368"
                        yFract="0.4405951"
                        z3="5.76511443"
                        zFract="0.29199209"/>
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                        xFract="0.88251541"
                        y3="3.5298045"
                        yFract="0.44445576"
                        z3="5.74257972"
                        zFract="0.29085075"/>
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                        id="a13"
                        x3="-1.59658666"
                        xFract="0.21334204"
                        y3="6.15403356"
                        yFract="0.77488588"
                        z3="5.75573639"
                        zFract="0.29151711"/>
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                        xFract="0.55604915"
                        y3="6.2156357"
                        yFract="0.78264252"
                        z3="5.8176856"
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                        y3="6.16581126"
                        yFract="0.77636887"
                        z3="5.92516466"
                        zFract="0.30009833"/>
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                        id="a16"
                        x3="2.99337906"
                        xFract="0.77129117"
                        y3="7.06628516"
                        yFract="0.88975215"
                        z3="3.20107765"
                        zFract="0.1621285"/>
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                        id="a17"
                        x3="-0.03246827"
                        xFract="0.44366096"
                        y3="7.10322131"
                        yFract="0.89440297"
                        z3="3.19187415"
                        zFract="0.16166236"/>
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                        x3="-3.14708178"
                        xFract="0.10143456"
                        y3="7.06206327"
                        yFract="0.88922055"
                        z3="3.22521874"
                        zFract="0.1633512"/>
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                        id="a19"
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                        xFract="0.77407588"
                        y3="4.44478428"
                        yFract="0.55966555"
                        z3="3.22576683"
                        zFract="0.16337896"/>
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                        xFract="0.43898026"
                        y3="4.41825355"
                        yFract="0.55632493"
                        z3="3.25048602"
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                        y3="4.46295477"
                        yFract="0.56195349"
                        z3="3.11732525"
                        zFract="0.1578866"/>
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                        xFract="0.77509253"
                        y3="1.75443663"
                        yFract="0.2209101"
                        z3="3.22189897"
                        zFract="0.16318306"/>
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                        xFract="0.44116089"
                        y3="1.80425979"
                        yFract="0.22718359"
                        z3="3.13830373"
                        zFract="0.15894912"/>
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                        id="a24"
                        x3="-0.01040509"
                        xFract="0.10707118"
                        y3="1.71871034"
                        yFract="0.21641162"
                        z3="3.21821413"
                        zFract="0.16299643"/>
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                        x3="3.03477299"
                        xFract="0.77496698"
                        y3="7.05297429"
                        yFract="0.88807611"
                        z3="7.04829189"
                        zFract="0.35698259"/>
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                        xFract="0.44567479"
                        y3="7.07715264"
                        yFract="0.89112053"
                        z3="7.06124578"
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                        zFract="0.35747501"/>
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                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a51" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a22 a54" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a50" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a53" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a29 a59" order="S"/>
                  <bond atomRefs2="a29 a56" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
               </bondArray>
               <formula concise="C19HO15RuTi24">
                  <atomArray count="19 1 15 1 24" elementType="C H O Ru Ti"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1718.0722999999991</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-06</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0500</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">415.0000</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="7">PAW_PBE Ti_pv 07Sep2000|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Ru 04Feb2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="7">Ti C O Ru C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">47.880 12.011 16.000 101.070 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">10.000 4.000 6.000 8.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">24 18 13 1 1 2 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">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-537.20332125</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-537.21221253</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-537.20628501</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4068</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1286131E-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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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
