<?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">2022-08-03T22:08:22.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
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                        z3="2.87672844"
                        zFract="0.09016718"/>
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                        id="a2"
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                        y3="7.92751581"
                        yFract="0.8424531"
                        z3="8.13709986"
                        zFract="0.25504644"/>
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                        z3="9.01382822"
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                        id="a6"
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                        z3="11.64401393"
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                        y3="6.75126104"
                        yFract="0.7174531"
                        z3="10.76728525"
                        zFract="0.33748606"/>
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                        id="a8"
                        x3="11.85845415"
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                        y3="8.71168563"
                        yFract="0.92578643"
                        z3="11.64401393"
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                        z3="10.76728525"
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                        yFract="0.5924531"
                        z3="13.39747096"
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                        z3="12.52074261"
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                        yFract="0.75911977"
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                        y3="7.92751581"
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                        z3="13.39747096"
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                        y3="7.143346"
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                        z3="15.150928"
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                        yFract="0.80078643"
                        z3="14.27419964"
                        zFract="0.44740557"/>
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                        y3="8.31960076"
                        yFract="0.88411977"
                        z3="12.52074261"
                        zFract="0.39244582"/>
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                        id="a19"
                        x3="12.81886226"
                        xFract="0.82743508"
                        y3="5.96709123"
                        yFract="0.63411977"
                        z3="7.26037119"
                        zFract="0.22756656"/>
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                        id="a20"
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                        xFract="0.82743508"
                        y3="4.79083646"
                        yFract="0.50911977"
                        z3="9.8905569"
                        zFract="0.31000619"/>
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                        xFract="0.16076841"
                        y3="6.75126104"
                        yFract="0.7174531"
                        z3="5.50691415"
                        zFract="0.17260681"/>
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                        id="a22"
                        x3="8.97723016"
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                        y3="5.18292132"
                        yFract="0.55078643"
                        z3="3.75345712"
                        zFract="0.11764706"/>
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                        id="a23"
                        x3="6.09600623"
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                        y3="5.57500627"
                        yFract="0.5924531"
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                        zFract="0.25504644"/>
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                        id="a24"
                        x3="11.85845415"
                        xFract="0.49410174"
                        y3="8.71168563"
                        yFract="0.92578643"
                        z3="6.38364283"
                        zFract="0.20008669"/>
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                        id="a25"
                        x3="11.85845427"
                        xFract="0.82743508"
                        y3="4.79083646"
                        yFract="0.50911977"
                        z3="4.63018548"
                        zFract="0.14512693"/>
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                        id="a26"
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                        y3="9.10377058"
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                        z3="5.50691415"
                        zFract="0.17260681"/>
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                        id="a27"
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                        y3="6.35917609"
                        yFract="0.67578643"
                        z3="6.38364283"
                        zFract="0.20008669"/>
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                        yFract="0.75911977"
                        z3="4.63018548"
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                        xFract="0.16076841"
                        y3="7.92751581"
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                        xFract="0.16076841"
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                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a10 a76" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a66" order="S"/>
                  <bond atomRefs2="a15 a63" order="S"/>
                  <bond atomRefs2="a16 a66" order="S"/>
                  <bond atomRefs2="a16 a62" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a65" order="S"/>
                  <bond atomRefs2="a20 a72" order="S"/>
                  <bond atomRefs2="a21 a64" order="S"/>
                  <bond atomRefs2="a21 a71" order="S"/>
                  <bond atomRefs2="a22 a64" order="S"/>
                  <bond atomRefs2="a23 a71" order="S"/>
                  <bond atomRefs2="a23 a73" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a65" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a39 a74" order="S"/>
                  <bond atomRefs2="a41 a74" order="S"/>
                  <bond atomRefs2="a42 a74" order="S"/>
                  <bond atomRefs2="a43 a74" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a48 a76" order="S"/>
                  <bond atomRefs2="a49 a72" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a76" order="S"/>
                  <bond atomRefs2="a52 a73" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a55 a75" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
                  <bond atomRefs2="a59 a73" order="S"/>
               </bondArray>
               <formula concise="Cu60O16">
                  <atomArray count="60 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4068.7503999999985</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.16O">
                  <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;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76/rA:76CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3O4O3OO4O3O1O3O3O3O4O4O3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s16s18;s10s13s15;s3s21s22s31;s19s25s30;s14s16;s5s6s7s53;s32s36s59;s1;s38s48s51;s2s21s23;s20s33s49;s23s52s58s59;s39s41s42s43;s55s56s57;s10s48s52;/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">756.0000</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">60 16</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">4 4 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="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="4560">-22.1838 -22.1470 -22.0159 -21.9938 -21.4634 -21.3184 -21.2007 -21.0660 -21.0335 -21.0030 -20.8614 -20.6940 -20.6610 -20.4000 -19.5783 -19.2902 -9.3113 -9.1015 -9.0214 -9.0136 -8.9794 -8.8715 -8.8446 -8.7622 -8.7465 -8.7356 -8.7191 -8.6995 -8.6715 -8.6344 -8.5934 -8.5281 -8.4737 -8.4317 -8.3321 -8.2372 -8.1894 -8.1262 -8.0699 -7.9918 -7.9450 -7.8999 -7.8901 -7.7429 -7.7328 -7.6958 -7.6130 -7.5580 -7.5403 -7.4508 -7.3843 -7.3556 -7.3227 -7.2325 -7.1921 -7.1703 -7.1077 -6.9676 -6.9038 -6.7808 -6.7461 -6.5773 -6.5536 -6.4878 -6.4696 -6.4377 -6.3317 -6.1857 -6.1395 -6.0908 -6.0689 -5.9730 -5.9375 -5.9100 -5.8571 -5.8540 -5.8251 -5.8065 -5.7738 -5.7599 -5.7358 -5.7068 -5.6831 -5.6594 -5.6346 -5.6200 -5.5998 -5.5762 -5.5518 -5.5259 -5.5066 -5.4915 -5.4745 -5.4681 -5.4492 -5.4285 -5.4119 -5.3920 -5.3702 -5.3571 -5.3429 -5.3263 -5.3217 -5.3052 -5.2964 -5.2855 -5.2640 -5.2556 -5.2510 -5.2362 -5.2322 -5.2137 -5.2030 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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">-296.31768378</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-296.30112355</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-296.30940366</array>
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                            units="nonsi:electronvolt">-2.5838</array>
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                            units="nonsi:electronvolt">0.2700172E+00</array>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a31 a64" order="S"/>
                  <bond atomRefs2="a32 a68" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a33 a72" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a36 a68" order="S"/>
                  <bond atomRefs2="a38 a70" order="S"/>
                  <bond atomRefs2="a39 a74" order="S"/>
                  <bond atomRefs2="a41 a74" order="S"/>
                  <bond atomRefs2="a42 a74" order="S"/>
                  <bond atomRefs2="a43 a74" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a47 a60" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a48 a76" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a49 a72" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a70" order="S"/>
                  <bond atomRefs2="a52 a73" order="S"/>
                  <bond atomRefs2="a52 a76" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a55 a75" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a75" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a59 a73" order="S"/>
                  <bond atomRefs2="a59 a68" order="S"/>
               </bondArray>
               <formula concise="Cu60O16">
                  <atomArray count="60 16" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4068.7503999999985</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.16O">
                  <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;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76/rA:76CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3O4O3OO4O3O1O3O3O3O4O4O3O3/rB:;;;;s4;;s4s6;s2s7;;;s8s11;s7s9;;s14;;s6s8s11s14s16;;;s4s5;;;;;;;s5;;;;;;s14s15;;;;;;;;;;;;;;s45;;;s35s47s49;;;s45s49;s5;;s35s45;;s49s56;;s15s33s45s47s50;s24s26s27s28;s16s18;s10s13s15;s3s21s22s31;s19s25s30;s14s16;s5s6s7s53;s32s36s59;s1;s38s48s51;s2s21s23;s20s33s49;s23s52s58s59;s39s41s42s43;s55s56s57;s10s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
