<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-08-10T04:52:47.000</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">22.250701842688315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.380500822</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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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a21"
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                        id="a23"
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                        x3="-0.7416901"
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                        y3="6.42322429"
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                        id="a27"
                        x3="3.70845027"
                        xFract="0.33333333"
                        y3="6.42322429"
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                        z3="0.0000"
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                        id="a28"
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                        y3="6.42322429"
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                        id="a29"
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                        id="a30"
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25s367s370;s184s369s377s438;s326s375s378s382;s373s379s440;s338s441;s385s389s392s442;s391s394s443;s155s307s347s352;s252s263;s493;s257s493;s494;s494;s496;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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">0.0200</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">5194.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Cu 22Jun2005|PAW_PBE O 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="5">Cu O C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">63.55 16.00 12.01 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.00 6.00 4.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">444 48 2 2 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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>
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18.796221 4.170541 14.314331 2.674181 5.988423 4.921408 2.610160 5.162121 -1.213722 7.720924 5.466076 10.225382 5.279189 5.066931 4.058360 7.818200 5.434765 15.854594 9.680259 5.467020 9.765046 10.577421 5.346000 -0.740482 12.918609 5.134446 -6.370631 15.369536 5.189466 4.731031 15.689645 4.985181 -1.191148 18.612309 5.245197 10.371064 18.184391 5.176772 8.389645 1.985784 5.600122 -2.584306 4.661151 6.170406 13.225984 5.691756 5.433511 1.934660 5.458367 5.368895 -2.785495 10.665251 6.033806 7.491384 8.902856 6.010351 2.724430 13.114513 5.991587 13.144748 12.534768 5.348860 7.797664 14.753129 5.964047 -2.794471 15.712566 5.925201 2.652877 0.155491 6.060804 3.513915 18.890905 5.934350 11.301965 1.860405 6.783848 0.407633 2.406588 5.826963 17.423705 7.627957 6.750301 6.602485 5.230611 5.886152 1.065928 9.974731 5.322163 12.740101 9.098728 6.738518 5.788998 12.343405 5.662404 -6.959290 12.960273 7.075849 13.056906 15.805309 5.610270 0.878555 16.361870 6.491173 -4.962292 18.600166 7.068862 19.589677 1.330514 5.799238 2.566537 8.138956 12.889506 3.316818 8.699080 13.920334 1.241675 8.068038 13.034532 2.725273 9.173238 15.041958 4.403967 8.742314 13.921397 1.757902 9.030923 14.921537</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1912.31180651</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1912.26254127</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1912.28717389</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8431</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.8108150E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">22.250701843</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">22.250701842688315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.380500822</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.48338"
                        xFract="0.06666666"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.93352"
                        xFract="0.26666664"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="10.38366"
                        xFract="0.46666663"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="14.8338"
                        xFract="0.66666661"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="19.28394"
                        xFract="0.86666659"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-0.74169"
                        xFract="-0.00000012"
                        y3="1.28464"
                        yFract="0.06666641"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="3.70845"
                        xFract="0.19999986"
                        y3="1.28464"
                        yFract="0.06666641"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.15859"
                        xFract="0.39999984"
                        y3="1.28464"
                        yFract="0.06666641"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="12.60873"
                        xFract="0.59999983"
                        y3="1.28464"
                        yFract="0.06666641"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="17.05887"
                        xFract="0.79999981"
                        y3="1.28464"
                        yFract="0.06666641"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.48338"
                        xFract="0.13333333"
                        y3="2.56929"
                        yFract="0.13333335"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.93352"
                        xFract="0.33333332"
                        y3="2.56929"
                        yFract="0.13333335"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="10.38366"
                        xFract="0.5333333"
                        y3="2.56929"
                        yFract="0.13333335"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="14.8338"
                        xFract="0.73333328"
                        y3="2.56929"
                        yFract="0.13333335"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="19.28394"
                        xFract="0.93333327"
                        y3="2.56929"
                        yFract="0.13333335"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-0.74169"
                        xFract="0.06666655"
                        y3="3.85393"
                        yFract="0.19999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.70845"
                        xFract="0.26666653"
                        y3="3.85393"
                        yFract="0.19999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.15859"
                        xFract="0.46666652"
                        y3="3.85393"
                        yFract="0.19999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.60873"
                        xFract="0.6666665"
                        y3="3.85393"
                        yFract="0.19999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="17.05887"
                        xFract="0.86666648"
                        y3="3.85393"
                        yFract="0.19999976"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="19.28394"
                        xFract="0.99999994"
                        y3="5.13858"
                        yFract="0.26666669"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="1.48338"
                        xFract="0.20000001"
                        y3="5.13858"
                        yFract="0.26666669"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.93352"
                        xFract="0.39999999"
                        y3="5.13858"
                        yFract="0.26666669"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.38366"
                        xFract="0.59999997"
                        y3="5.13858"
                        yFract="0.26666669"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="14.8338"
                        xFract="0.79999996"
                        y3="5.13858"
                        yFract="0.26666669"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-0.74169"
                        xFract="0.13333322"
                        y3="6.42322"
                        yFract="0.33333311"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.70845"
                        xFract="0.33333321"
                        y3="6.42322"
                        yFract="0.33333311"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.15859"
                        xFract="0.53333319"
                        y3="6.42322"
                        yFract="0.33333311"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="12.60873"
                        xFract="0.73333317"
                        y3="6.42322"
                        yFract="0.33333311"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="17.05887"
                        xFract="0.93333316"
                        y3="6.42322"
                        yFract="0.33333311"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-2.96676"
                        xFract="0.0666667"
                        y3="7.70787"
                        yFract="0.40000004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="1.48338"
                        xFract="0.26666668"
                        y3="7.70787"
                        yFract="0.40000004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.93352"
                        xFract="0.46666666"
                        y3="7.70787"
                        yFract="0.40000004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.38366"
                        xFract="0.66666665"
                        y3="7.70787"
                        yFract="0.40000004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="14.8338"
                        xFract="0.86666663"
                        y3="7.70787"
                        yFract="0.40000004"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-5.19183"
                        xFract="-0.00000009"
                        y3="8.99251"
                        yFract="0.46666645"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-0.74169"
                        xFract="0.1999999"
                        y3="8.99251"
                        yFract="0.46666645"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.70845"
                        xFract="0.39999988"
                        y3="8.99251"
                        yFract="0.46666645"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.15859"
                        xFract="0.59999986"
                        y3="8.99251"
                        yFract="0.46666645"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.60873"
                        xFract="0.79999985"
                        y3="8.99251"
                        yFract="0.46666645"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-2.96676"
                        xFract="0.13333337"
                        y3="10.27716"
                        yFract="0.53333339"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="1.48338"
                        xFract="0.33333335"
                        y3="10.27716"
                        yFract="0.53333339"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.93352"
                        xFract="0.53333334"
                        y3="10.27716"
                        yFract="0.53333339"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.38366"
                        xFract="0.73333332"
                        y3="10.27716"
                        yFract="0.53333339"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="14.8338"
                        xFract="0.93333331"
                        y3="10.27716"
                        yFract="0.53333339"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-5.19183"
                        xFract="0.06666659"
                        y3="11.5618"
                        yFract="0.5999998"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="-0.74169"
                        xFract="0.26666657"
                        y3="11.5618"
                        yFract="0.5999998"
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