<?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">2022-08-05T10:17:54.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="Cu"
                        id="a1"
                        x3="2.06597903"
                        xFract="0.48101115"
                        y3="4.2135166"
                        yFract="0.98101115"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="4.2135166"
                        xFract="0.98101115"
                        y3="4.2135166"
                        yFract="0.98101115"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.2135166"
                        xFract="0.98101115"
                        y3="2.06597903"
                        yFract="0.48101115"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="2.06597903"
                        xFract="0.48101115"
                        y3="2.06597903"
                        yFract="0.48101115"
                        z3="13.81145658"
                        zFract="0.47937377"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.06597903"
                        xFract="0.48101115"
                        y3="4.2135166"
                        yFract="0.98101115"
                        z3="11.66391917"
                        zFract="0.40483615"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.2135166"
                        xFract="0.98101115"
                        y3="4.2135166"
                        yFract="0.98101115"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.06597903"
                        xFract="0.48101115"
                        y3="2.06597903"
                        yFract="0.48101115"
                        z3="9.51638148"
                        zFract="0.33029852"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.2135166"
                        xFract="0.98101115"
                        y3="2.06597903"
                        yFract="0.48101115"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.2135166"
                        xFract="0.98101115"
                        y3="4.2135166"
                        yFract="0.98101115"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.2135166"
                        xFract="0.98101115"
                        y3="2.06597903"
                        yFract="0.48101115"
                        z3="3.07376869"
                        zFract="0.10668564"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.06597903"
                        xFract="0.48101115"
                        y3="2.06597903"
                        yFract="0.48101115"
                        z3="5.22130638"
                        zFract="0.18122327"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="2.06597903"
                        xFract="0.48101115"
                        y3="4.2135166"
                        yFract="0.98101115"
                        z3="7.36884379"
                        zFract="0.25576089"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.13974781"
                        xFract="0.73101115"
                        y3="3.13974781"
                        yFract="0.73101115"
                        z3="12.73768788"
                        zFract="0.44210496"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.99221025"
                        xFract="0.23101115"
                        y3="0.99221025"
                        yFract="0.23101115"
                        z3="1.99999999"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.13974781"
                        xFract="0.73101115"
                        y3="3.13974781"
                        yFract="0.73101115"
                        z3="8.44261278"
                        zFract="0.29302971"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.13974781"
                        xFract="0.73101115"
                        y3="3.13974781"
                        yFract="0.73101115"
                        z3="4.14753768"
                        zFract="0.14395446"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.99221025"
                        xFract="0.23101115"
                        y3="0.99221025"
                        yFract="0.23101115"
                        z3="10.59015018"
                        zFract="0.36756733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="Cu12O5">
                  <atomArray count="12 5" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">842.5490000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.5O">
                  <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/rA:17CuCuCuCuCuCuCuCuCuCuCuCuO4O0O4O4O1/rB:;;;;;;;;;;;s2s3s4s5;;s6s7s8s12;s1s9s10s11;s7;/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">162.0000</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">12 5</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">8 8 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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="2184">-22.0268 -21.6743 -21.5577 -21.3059 -18.8965 -9.2012 -9.0758 -8.9839 -8.9738 -8.4630 -8.3845 -8.2250 -8.0546 -8.0157 -7.7816 -7.4926 -7.3320 -7.2538 -6.5169 -5.9615 -5.8265 -5.7095 -5.5178 -5.5003 -5.4705 -5.4399 -5.3398 -5.2632 -5.2474 -5.1921 -5.1340 -5.0865 -5.0836 -4.9936 -4.9275 -4.8814 -4.7095 -4.6480 -4.5914 -4.5460 -4.5124 -4.5042 -4.4334 -4.4233 -4.4182 -4.3586 -4.3433 -4.3048 -4.3029 -4.2610 -4.2220 -4.1660 -4.1614 -4.1225 -4.0757 -4.0651 -4.0191 -4.0098 -3.9976 -3.9709 -3.9282 -3.9008 -3.8947 -3.8700 -3.8631 -3.8488 -3.8277 -3.8165 -3.8045 -3.7428 -3.7233 -3.7201 -3.5642 -3.1279 -3.0729 -3.0244 -2.9273 -2.8103 -2.7280 -2.6551 -2.2796 -2.1826 -1.3337 -1.0525 -0.8825 -0.0175 0.0620 0.6928 1.2862 1.7070 2.1191 2.7622 3.0146 3.3779 3.4005 3.5763 4.2104 4.3324 4.5098 4.6435 5.1183 5.1993 5.2306 5.2866 -22.0108 -21.6696 -21.5581 -21.3128 -18.8971 -9.2336 -9.1370 -8.9304 -8.9148 -8.4435 -8.4193 -8.2623 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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">-72.69251669</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-72.68584716</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-72.68918193</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3950</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5666934E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.295075135</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.811456621</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="Cu"
                        id="a1"
                        x3="2.06598"
                        xFract="0.48101138"
                        y3="4.21352"
                        yFract="0.98101194"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.14657"
                        xFract="0.03412513"
                        y3="0.14657"
                        yFract="0.03412513"
                        z3="12.67322"
                        zFract="0.43986738"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.22857"
                        xFract="0.98451596"
                        y3="2.05093"
                        yFract="0.47750736"
                        z3="11.01102"
                        zFract="0.38217505"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.83785"
                        xFract="0.42789705"
                        y3="1.83785"
                        yFract="0.42789705"
                        z3="12.67322"
                        zFract="0.43986738"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="2.05093"
                        xFract="0.47750736"
                        y3="4.22857"
                        yFract="0.98451596"
                        z3="11.01102"
                        zFract="0.38217505"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="4.22751"
                        xFract="0.98426916"
                        y3="4.22751"
                        yFract="0.98426916"
                        z3="8.70063"
                        zFract="0.30198508"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.05198"
                        xFract="0.47775183"
                        y3="2.05198"
                        yFract="0.47775183"
                        z3="8.70063"
                        zFract="0.30198508"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.11089"
                        xFract="0.02581794"
                        y3="1.87353"
                        yFract="0.43620424"
                        z3="6.75146"
                        zFract="0.23433248"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="4.21352"
                        xFract="0.98101194"
                        y3="4.21352"
                        yFract="0.98101194"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="4.21352"
                        xFract="0.98101194"
                        y3="2.06598"
                        yFract="0.48101138"
                        z3="3.07377"
                        zFract="0.10668569"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.06598"
                        xFract="0.48101138"
                        y3="2.06598"
                        yFract="0.48101138"
                        z3="5.22131"
                        zFract="0.1812234"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="1.87353"
                        xFract="0.43620424"
                        y3="0.11089"
                        yFract="0.02581794"
                        z3="6.75146"
                        zFract="0.23433248"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.13975"
                        xFract="0.73101166"
                        y3="3.13975"
                        yFract="0.73101166"
                        z3="12.10059"
                        zFract="0.4199923"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.99221"
                        xFract="0.23101109"
                        y3="0.99221"
                        yFract="0.23101109"
                        z3="2.0000"
                        zFract="0.06941683"/>
                  <atom elementType="O"
                        id="a15"
                        x3="3.13975"
                        xFract="0.73101166"
                        y3="3.13975"
                        yFract="0.73101166"
                        z3="7.66576"
                        zFract="0.26606638"/>
                  <atom elementType="O"
                        id="a16"
                        x3="3.13975"
                        xFract="0.73101166"
                        y3="3.13975"
                        yFract="0.73101166"
                        z3="4.14754"
                        zFract="0.14395454"/>
                  <atom elementType="O"
                        id="a17"
                        x3="0.99221"
                        xFract="0.23101109"
                        y3="0.99221"
                        yFract="0.23101109"
                        z3="9.82054"
                        zFract="0.34085538"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
               </bondArray>
               <formula concise="Cu12O5">
                  <atomArray count="12 5" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">842.5490000000003</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/12Cu.5O">
                  <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/rA:17CuCuCuCuCuCuCuCuCuCuCuCuO3O0OO4O1/rB:;;s2;;;;;;;s8;s8s11;s3s4s5;;s6s7;s1s9s10s11;s7;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
