<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T18:43:04.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">6.074153507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.50686581"
                        xFract="0.27514021"
                        y3="1.44733965"
                        yFract="0.27514021"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.02540412"
                        xFract="0.44180687"
                        y3="2.32406815"
                        yFract="0.44180687"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.06248088"
                        xFract="0.94180687"
                        y3="2.32406815"
                        yFract="0.44180687"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.5439425"
                        xFract="0.44180687"
                        y3="4.95425378"
                        yFract="0.94180687"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.58101925"
                        xFract="0.94180687"
                        y3="4.95425378"
                        yFract="0.94180687"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.06248094"
                        xFract="0.77514021"
                        y3="4.07752527"
                        yFract="0.77514021"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.02540418"
                        xFract="0.27514021"
                        y3="4.07752527"
                        yFract="0.77514021"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.54394256"
                        xFract="0.77514021"
                        y3="1.44733965"
                        yFract="0.27514021"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="2.50686581"
                        xFract="0.27514021"
                        y3="1.44733965"
                        yFract="0.27514021"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.9883274"
                        xFract="0.10847354"
                        y3="0.57061109"
                        yFract="0.10847354"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.50686578"
                        xFract="0.10847354"
                        y3="3.20079671"
                        yFract="0.60847354"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.54394253"
                        xFract="0.60847354"
                        y3="3.20079671"
                        yFract="0.60847354"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="4.02540415"
                        xFract="0.60847354"
                        y3="0.57061109"
                        yFract="0.10847354"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.54394256"
                        xFract="0.77514021"
                        y3="1.44733965"
                        yFract="0.27514021"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.02540412"
                        xFract="0.44180687"
                        y3="2.32406815"
                        yFract="0.44180687"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.02540418"
                        xFract="0.27514021"
                        y3="4.07752527"
                        yFract="0.77514021"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.06248094"
                        xFract="0.77514021"
                        y3="4.07752527"
                        yFract="0.77514021"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.06248088"
                        xFract="0.94180687"
                        y3="2.32406815"
                        yFract="0.44180687"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.5439425"
                        xFract="0.44180687"
                        y3="4.95425378"
                        yFract="0.94180687"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="8.58101925"
                        xFract="0.94180687"
                        y3="4.95425378"
                        yFract="0.94180687"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.9883274"
                        xFract="0.10847354"
                        y3="0.57061109"
                        yFract="0.10847354"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="O"
                        id="a22"
                        x3="7.06248094"
                        xFract="0.77514021"
                        y3="4.07752527"
                        yFract="0.77514021"
                        z3="3.85982204"
                        zFract="0.13707274"/>
                  <atom elementType="O"
                        id="a23"
                        x3="4.02540412"
                        xFract="0.44180687"
                        y3="2.32406815"
                        yFract="0.44180687"
                        z3="6.33958493"
                        zFract="0.22513584"/>
                  <atom elementType="O"
                        id="a24"
                        x3="0.9883274"
                        xFract="0.10847354"
                        y3="0.57061109"
                        yFract="0.10847354"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="O"
                        id="a25"
                        x3="4.02540412"
                        xFract="0.44180687"
                        y3="2.32406815"
                        yFract="0.44180687"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a26"
                        x3="7.06248094"
                        xFract="0.77514021"
                        y3="4.07752527"
                        yFract="0.77514021"
                        z3="11.29911043"
                        zFract="0.40126203"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="Cu20O6">
                  <atomArray count="20 6" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1366.9164</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/20Cu.6O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O4O4O0O4O4/rB:;;;;;;;;;;;;;;;;;;;s10;s17s18s19s20;s11s12s13s15;;s2s7s8s9;s3s4s5s6;/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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.3000</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">256.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">20 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">9 9 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-21.7082 -21.3607 -21.2583 -20.6321 -20.4821 -20.3574 -8.9262 -8.9261 -8.5848 -8.5848 -8.5364 -8.3523 -7.8762 -7.7027 -7.5447 -7.5446 -7.3296 -7.3274 -7.3273 -6.9385 -6.9310 -6.9308 -6.5453 -6.5452 -6.4623 -6.0729 -5.7817 -5.3583 -5.1801 -5.1801 -5.1435 -5.1435 -5.1025 -5.0848 -5.0169 -5.0082 -5.0082 -4.9185 -4.9185 -4.8552 -4.8552 -4.7771 -4.7155 -4.6419 -4.6419 -4.5471 -4.5471 -4.4674 -4.4674 -4.4311 -4.4311 -4.3096 -4.3096 -4.2983 -4.2983 -4.2953 -4.2320 -4.2320 -4.2068 -4.1946 -4.0715 -4.0715 -4.0338 -4.0333 -4.0333 -4.0013 -4.0013 -3.9661 -3.9296 -3.8938 -3.8937 -3.8760 -3.8438 -3.8117 -3.8117 -3.8026 -3.7696 -3.7696 -3.7428 -3.7428 -3.7348 -3.7348 -3.7190 -3.6439 -3.6439 -3.6394 -3.6042 -3.6039 -3.6039 -3.5286 -3.5286 -3.5235 -3.5235 -3.4840 -3.4696 -3.4696 -3.4526 -3.4526 -3.4458 -3.3941 -3.3449 -3.3449 -3.2684 -3.2684 -3.2630 -3.1989 -3.1989 -3.1809 -3.1107 -3.1107 -3.0147 -3.0147 -2.9954 -2.9954 -2.9853 -2.9324 -2.9176 -2.8749 -2.8748 -2.8473 -2.6895 -2.6894 -2.6491 -2.6491 -2.5548 -2.3436 -1.9696 -1.4809 -1.4545 -1.3759 -1.3759 -0.5056 -0.5056 -0.4300 -0.1074 -0.0389 -0.0389 0.2549 0.2549 0.2625 1.1043 1.1044 1.4192 1.4192 1.5377 1.9700 2.0307 2.0307 2.1635 2.7676 2.9565 3.2972 3.4180 3.4181 3.8049 4.1328 4.2608 4.2608 4.3762 4.9517 -21.6968 -21.3544 -21.2706 -20.6320 -20.4894 -20.3574 -8.9190 -8.9008 -8.5778 -8.5615 -8.5272 -8.3595 -7.8756 -7.7056 -7.5576 -7.5409 -7.4190 -7.3323 -7.2334 -7.0558 -6.9458 -6.8451 -6.5940 -6.5830 -6.4018 -6.0736 -5.7422 -5.3344 -5.2138 -5.1782 -5.1697 -5.1373 -5.0805 -5.0608 -5.0082 -4.9897 -4.9881 -4.9085 -4.9082 -4.8402 -4.8309 -4.7664 -4.6948 -4.6313 -4.6259 -4.5376 -4.5334 -4.4703 -4.4617 -4.4292 -4.4282 -4.3204 -4.3189 -4.3014 -4.2987 -4.2828 -4.2283 -4.2277 -4.2010 -4.1935 -4.0736 -4.0729 -4.0546 -4.0465 -4.0364 -3.9984 -3.9868 -3.9854 -3.9289 -3.9141 -3.9040 -3.8624 -3.8511 -3.8306 -3.8127 -3.7979 -3.7756 -3.7752 -3.7512 -3.7483 -3.7345 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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">-104.56163622</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-104.55792924</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-104.55978273</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.8305</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3205893E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</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">60.0</scalar>
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                        z3="2.0000"
                        zFract="0.07102542"/>
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                        xFract="0.44180602"
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                        yFract="0.44180722"
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               <bondArray>
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                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
               </bondArray>
               <formula concise="Cu20O6">
                  <atomArray count="20 6" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1366.9164</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/20Cu.6O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26/rA:26CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O4O4O0O4O4/rB:;;;;;;;;s9;;s6;;;;;;;;;s10;s17s18s19s20;s11s12s13s15;;s2s7s8s9;s3s4s5s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
