<?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">2022-08-03T18:51:39.000</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="2.50599122"
                        xFract="0.27504422"
                        y3="1.44683471"
                        yFract="0.27504422"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.02452963"
                        xFract="0.44171089"
                        y3="2.32356326"
                        yFract="0.44171089"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="7.06160638"
                        xFract="0.94171089"
                        y3="2.32356326"
                        yFract="0.44171089"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.543068"
                        xFract="0.44171089"
                        y3="4.95374889"
                        yFract="0.94171089"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.58014476"
                        xFract="0.94171089"
                        y3="4.95374889"
                        yFract="0.94171089"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.06160635"
                        xFract="0.77504422"
                        y3="4.07702033"
                        yFract="0.77504422"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="4.0245296"
                        xFract="0.27504422"
                        y3="4.07702033"
                        yFract="0.77504422"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.54306797"
                        xFract="0.77504422"
                        y3="1.44683471"
                        yFract="0.27504422"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="2.50599122"
                        xFract="0.27504422"
                        y3="1.44683471"
                        yFract="0.27504422"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.9874529"
                        xFract="0.10837756"
                        y3="0.5701062"
                        yFract="0.10837756"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.50599128"
                        xFract="0.10837756"
                        y3="3.20029182"
                        yFract="0.60837756"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="5.54306803"
                        xFract="0.60837756"
                        y3="3.20029182"
                        yFract="0.60837756"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="4.02452966"
                        xFract="0.60837756"
                        y3="0.5701062"
                        yFract="0.10837756"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="5.54306797"
                        xFract="0.77504422"
                        y3="1.44683471"
                        yFract="0.27504422"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.02452963"
                        xFract="0.44171089"
                        y3="2.32356326"
                        yFract="0.44171089"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="4.0245296"
                        xFract="0.27504422"
                        y3="4.07702033"
                        yFract="0.77504422"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="7.06160635"
                        xFract="0.77504422"
                        y3="4.07702033"
                        yFract="0.77504422"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="7.06160638"
                        xFract="0.94171089"
                        y3="2.32356326"
                        yFract="0.44171089"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.543068"
                        xFract="0.44171089"
                        y3="4.95374889"
                        yFract="0.94171089"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="8.58014476"
                        xFract="0.94171089"
                        y3="4.95374889"
                        yFract="0.94171089"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="O"
                        id="a21"
                        x3="0.9874529"
                        xFract="0.10837756"
                        y3="0.5701062"
                        yFract="0.10837756"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a22"
                        x3="7.06160635"
                        xFract="0.77504422"
                        y3="4.07702033"
                        yFract="0.77504422"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.9874529"
                        xFract="0.10837756"
                        y3="0.5701062"
                        yFract="0.10837756"
                        z3="13.15893246"
                        zFract="0.46730935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" 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="Cu20O3">
                  <atomArray count="20 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1318.9182000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/20Cu.3O">
                  <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/rA:23CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O4O0/rB:;;;;;;;;;;;;;;;;;;;s1;s17s18s19s20;;/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">238.0000</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 3</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="1728">-21.9216 -20.6302 -20.1007 -9.7692 -8.7243 -8.6853 -8.6852 -7.9355 -7.6114 -7.6113 -7.2680 -7.2679 -6.7813 -6.6655 -6.5087 -6.3595 -6.3595 -6.2673 -6.2186 -6.2041 -6.2041 -5.9144 -5.8676 -5.8137 -5.8136 -5.7082 -5.6393 -5.6393 -5.5960 -5.5960 -5.5011 -5.4334 -5.4334 -5.3468 -5.3468 -5.2892 -5.2891 -5.2683 -5.1701 -5.1701 -5.1262 -5.0793 -5.0793 -5.0721 -5.0184 -5.0184 -4.8723 -4.8723 -4.7809 -4.6842 -4.6842 -4.6474 -4.6474 -4.6303 -4.6288 -4.6288 -4.6139 -4.5757 -4.5757 -4.5470 -4.4817 -4.4817 -4.4097 -4.4085 -4.3462 -4.3462 -4.3162 -4.3162 -4.3117 -4.2748 -4.2748 -4.2524 -4.2479 -4.2479 -4.2362 -4.1962 -4.1962 -4.1864 -4.1638 -4.1638 -4.1366 -4.1366 -4.1235 -4.0993 -4.0993 -4.0726 -4.0695 -4.0695 -4.0544 -4.0443 -4.0443 -4.0202 -3.9916 -3.9916 -3.9475 -3.9475 -3.9436 -3.9236 -3.8900 -3.8899 -3.8534 -3.8074 -3.8074 -3.7564 -3.7559 -3.7558 -3.6477 -3.5182 -3.4624 -3.4624 -3.3474 -3.2599 -3.2599 -3.1170 -3.1170 -2.8980 -2.8255 -2.8255 -2.7219 -2.4362 -2.4362 -1.8251 -1.4700 -1.3191 -1.3191 -0.9806 -0.3623 -0.3623 -0.1697 -0.0792 -0.0792 0.1177 0.5138 0.5138 0.9493 1.9343 1.9344 2.0967 2.4878 2.6660 2.9277 3.0536 3.1436 3.1437 -21.9213 -20.6300 -20.1003 -9.7136 -8.7178 -8.7106 -8.6854 -7.8906 -7.6116 -7.6075 -7.3051 -7.2644 -6.7542 -6.6628 -6.5209 -6.4535 -6.3668 -6.2416 -6.1936 -6.1725 -6.1665 -5.8883 -5.8599 -5.8068 -5.7916 -5.6889 -5.6415 -5.6302 -5.6042 -5.6023 -5.5013 -5.4365 -5.4273 -5.3545 -5.3426 -5.3012 -5.2976 -5.2617 -5.1829 -5.1537 -5.1513 -5.0956 -5.0881 -5.0476 -5.0151 -5.0052 -4.8960 -4.8727 -4.8025 -4.7371 -4.7095 -4.6975 -4.6817 -4.6635 -4.6182 -4.6110 -4.5870 -4.5870 -4.5730 -4.5391 -4.4836 -4.4823 -4.4230 -4.4137 -4.3732 -4.3595 -4.3462 -4.3177 -4.3170 -4.2905 -4.2872 -4.2670 -4.2662 -4.2464 -4.2296 -4.2146 -4.2030 -4.1913 -4.1760 -4.1650 -4.1391 -4.1331 -4.1164 -4.1152 -4.1048 -4.0875 -4.0843 -4.0772 -4.0607 -4.0468 -4.0390 -4.0153 -4.0089 -3.9963 -3.9786 -3.9673 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-84.30448753</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-84.29672838</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-84.30060795</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5545</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5639593E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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>
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                        y3="1.44683"
                        yFract="0.27504333"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
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                        x3="4.02453"
                        xFract="0.44171126"
                        y3="2.32356"
                        yFract="0.44171027"
                        z3="10.0984"
                        zFract="0.35862155"/>
                  <atom elementType="Cu"
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                        xFract="0.93135606"
                        y3="2.43251"
                        yFract="0.46242174"
                        z3="10.59657"
                        zFract="0.37631292"/>
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                        y3="4.89928"
                        yFract="0.93135632"
                        z3="10.59657"
                        zFract="0.37631292"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.48579"
                        xFract="0.93135436"
                        y3="4.89928"
                        yFract="0.93135632"
                        z3="10.59657"
                        zFract="0.37631292"/>
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                        y3="4.07702"
                        yFract="0.77504416"
                        z3="8.74219"
                        zFract="0.31045886"/>
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                        y3="4.30531"
                        yFract="0.81844224"
                        z3="8.68478"
                        zFract="0.30842007"/>
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                        x3="5.74077"
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                        y3="1.33269"
                        yFract="0.25334524"
                        z3="8.68478"
                        zFract="0.30842007"/>
                  <atom elementType="Cu"
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                        y3="1.33269"
                        yFract="0.25334524"
                        z3="8.68478"
                        zFract="0.30842007"/>
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                        id="a10"
                        x3="0.98745"
                        xFract="0.10837672"
                        y3="0.57011"
                        yFract="0.10837828"
                        z3="6.74003"
                        zFract="0.23935673"/>
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                        x3="2.62963"
                        xFract="0.13551731"
                        y3="3.12891"
                        yFract="0.59480783"
                        z3="6.99472"
                        zFract="0.24840146"/>
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                        x3="5.41943"
                        xFract="0.59480765"
                        y3="3.12891"
                        yFract="0.59480783"
                        z3="6.99472"
                        zFract="0.24840146"/>
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                        x3="4.02453"
                        xFract="0.59480692"
                        y3="0.71288"
                        yFract="0.13551895"
                        z3="6.99472"
                        zFract="0.24840146"/>
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                        id="a14"
                        x3="5.54307"
                        xFract="0.775045"
                        y3="1.44683"
                        yFract="0.27504333"
                        z3="2.61994"
                        zFract="0.09304117"/>
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                        xFract="0.44171126"
                        y3="2.32356"
                        yFract="0.44171027"
                        z3="5.0997"
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                        xFract="0.27504432"
                        y3="4.07702"
                        yFract="0.77504416"
                        z3="2.61994"
                        zFract="0.09304117"/>
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                        xFract="0.94171"
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                        xFract="0.10837672"
                        y3="0.57011"
                        yFract="0.10837828"
                        z3="2.0000"
                        zFract="0.07102542"/>
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                        id="a22"
                        x3="7.06161"
                        xFract="0.77504485"
                        y3="4.07702"
                        yFract="0.77504416"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="O"
                        id="a23"
                        x3="0.98745"
                        xFract="0.10837672"
                        y3="0.57011"
                        yFract="0.10837828"
                        z3="11.16025"
                        zFract="0.39633072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a15" 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="Cu20O3">
                  <atomArray count="20 3" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1318.9182000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/20Cu.3O">
                  <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/rA:23CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO1O4O0/rB:;;;;s3s4s5;s2s4;s2s3;s2;s9;s7s9;s6s7s8;s8s9;;s11s12s13;;;s12;s12;;s1;s17s18s19s20;;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
