<?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 Mar 04 2022 11:20:24) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-08-22T11:18:36.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="10.2922962"
                        xFract="0.51461481"
                        y3="10.7767474"
                        yFract="0.53883737"
                        z3="9.322421"
                        zFract="0.46612105"/>
                  <atom elementType="C"
                        id="a2"
                        x3="10.8137378"
                        xFract="0.54068689"
                        y3="9.6420374"
                        yFract="0.48210187"
                        z3="9.8709534"
                        zFract="0.49354767"/>
                  <atom elementType="C"
                        id="a3"
                        x3="10.1050882"
                        xFract="0.50525441"
                        y3="8.5303226"
                        yFract="0.42651613"
                        z3="9.301231"
                        zFract="0.46506155"/>
                  <atom elementType="C"
                        id="a4"
                        x3="9.1861928"
                        xFract="0.45930964"
                        y3="9.0380692"
                        yFract="0.45190346"
                        z3="8.427566"
                        zFract="0.4213783"/>
                  <atom elementType="C"
                        id="a5"
                        x3="8.1584066"
                        xFract="0.40792033"
                        y3="8.4430982"
                        yFract="0.42215491"
                        z3="7.5403596"
                        zFract="0.37701798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="10.5379158"
                        xFract="0.52689579"
                        y3="12.2254412"
                        yFract="0.61127206"
                        z3="9.510776"
                        zFract="0.4755388"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.8081506"
                        xFract="0.34040753"
                        y3="13.1081214"
                        yFract="0.65540607"
                        z3="8.5681432"
                        zFract="0.42840716"/>
                  <atom elementType="O"
                        id="a8"
                        x3="9.2955602"
                        xFract="0.46477801"
                        y3="10.423693"
                        yFract="0.52118465"
                        z3="8.4239372"
                        zFract="0.42119686"/>
                  <atom elementType="O"
                        id="a9"
                        x3="6.8534854"
                        xFract="0.34267427"
                        y3="11.8296682"
                        yFract="0.59148341"
                        z3="7.9168892"
                        zFract="0.39584446"/>
                  <atom elementType="O"
                        id="a10"
                        x3="6.8510436"
                        xFract="0.34255218"
                        y3="10.2174726"
                        yFract="0.51087363"
                        z3="10.6500688"
                        zFract="0.53250344"/>
                  <atom elementType="O"
                        id="a11"
                        x3="5.8349602"
                        xFract="0.29174801"
                        y3="9.9439006"
                        yFract="0.49719503"
                        z3="9.6205014"
                        zFract="0.48102507"/>
                  <atom elementType="H"
                        id="a12"
                        x3="11.6162628"
                        xFract="0.58081314"
                        y3="9.6032748"
                        yFract="0.48016374"
                        z3="10.6005952"
                        zFract="0.53002976"/>
                  <atom elementType="H"
                        id="a13"
                        x3="10.267495"
                        xFract="0.51337475"
                        y3="7.4765842"
                        yFract="0.37382921"
                        z3="9.5037906"
                        zFract="0.47518953"/>
                  <atom elementType="H"
                        id="a14"
                        x3="7.1415182"
                        xFract="0.35707591"
                        y3="8.7265964"
                        yFract="0.43632982"
                        z3="7.856403"
                        zFract="0.39282015"/>
                  <atom elementType="H"
                        id="a15"
                        x3="8.2936568"
                        xFract="0.41468284"
                        y3="8.7628472"
                        yFract="0.43814236"
                        z3="6.496515"
                        zFract="0.32482575"/>
                  <atom elementType="H"
                        id="a16"
                        x3="8.2339148"
                        xFract="0.41169574"
                        y3="7.3498494"
                        yFract="0.36749247"
                        z3="7.5792356"
                        zFract="0.37896178"/>
                  <atom elementType="H"
                        id="a17"
                        x3="10.7784424"
                        xFract="0.53892212"
                        y3="12.7265392"
                        yFract="0.63632696"
                        z3="8.5603552"
                        zFract="0.42801776"/>
                  <atom elementType="H"
                        id="a18"
                        x3="9.6597942"
                        xFract="0.48298971"
                        y3="12.7290412"
                        yFract="0.63645206"
                        z3="9.9448744"
                        zFract="0.49724372"/>
                  <atom elementType="H"
                        id="a19"
                        x3="11.3817622"
                        xFract="0.56908811"
                        y3="12.368171"
                        yFract="0.61840855"
                        z3="10.1965596"
                        zFract="0.50982798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="7.0057712"
                        xFract="0.35028856"
                        y3="13.0173212"
                        yFract="0.65086606"
                        z3="9.6488262"
                        zFract="0.48244131"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.7953048"
                        xFract="0.28976524"
                        y3="13.5039532"
                        yFract="0.67519766"
                        z3="8.4264218"
                        zFract="0.42132109"/>
                  <atom elementType="H"
                        id="a22"
                        x3="7.5282824"
                        xFract="0.37641412"
                        y3="13.8109624"
                        yFract="0.69054812"
                        z3="8.1185734"
                        zFract="0.40592867"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.7624856"
                        xFract="0.38812428"
                        y3="11.4692666"
                        yFract="0.57346333"
                        z3="8.0082818"
                        zFract="0.40041409"/>
                  <atom elementType="H"
                        id="a24"
                        x3="7.4947216"
                        xFract="0.37473608"
                        y3="9.4994554"
                        yFract="0.47497277"
                        z3="10.4688476"
                        zFract="0.52344238"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.0758426"
                        xFract="0.30379213"
                        y3="10.654313"
                        yFract="0.53271565"
                        z3="8.9567694"
                        zFract="0.44783847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
               </bondArray>
               <formula concise="C7H14O4">
                  <atomArray count="7 14 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.0725</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0150</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">66.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</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="3">PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">7 4 14</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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="48">-27.8703 -27.0143 -25.5866 -21.4465 -19.9536 -19.8939 -18.3009 -16.8951 -16.2623 -14.9390 -13.7356 -12.5836 -12.5318 -12.2910 -11.5555 -11.2253 -10.8571 -10.5128 -10.4355 -10.3933 -10.2723 -9.8006 -9.5977 -9.5030 -9.4777 -9.4104 -8.9891 -8.1116 -7.0322 -6.7585 -6.2001 -5.7293 -5.3757 -1.0436 -0.8958 -0.6293 -0.3149 -0.0708 0.0866 0.1711 0.2297 0.2630 0.3432 0.4068 0.5012 0.5267 0.5607 0.6052</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="48">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="75"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="151"
                          units="nonsi2:ev.angstrom-1">-0.011476 -0.015030 -0.005603 -0.001839 -0.003358 0.011014 0.006619 0.003744 0.006185 -0.000790 0.011948 -0.006366 -0.010478 0.008251 -0.004424 0.006955 0.014904 -0.011988 0.005658 0.010908 -0.002393 0.004332 -0.009468 0.000628 -0.002841 -0.002880 -0.005804 0.013068 -0.002711 0.002028 -0.001096 -0.002856 0.019885 -0.010033 0.000465 0.008796 -0.008205 -0.005498 0.008330 0.012621 -0.004407 -0.014955 -0.001694 -0.001047 -0.010438 0.010098 -0.003810 -0.003652 -0.003986 -0.004602 0.007910 0.000094 0.007037 -0.004996 -0.000902 -0.004425 -0.005031 -0.001012 0.000161 0.005205 0.003578 0.002809 0.002672 -0.005291 0.000576 -0.000728 -0.005565 0.001993 0.009408 -0.004961 -0.005200 0.000520 0.007146 0.002496 -0.006202 -0.488905 0.035526 -0.252186 0.172882 -0.147845 0.101467 -0.018014 -0.013042 0.000509 0.022479 0.081857 0.026720 -0.009292 0.000549 -0.003030 0.106495 0.047525 0.002578 0.005729 0.008310 -0.003420 0.191890 0.020149 0.089733 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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               </bondArray>
               <formula concise="C7H14O4">
                  <atomArray count="7 14 4" elementType="C H O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">148.0725</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
