<?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">2022-08-03T22:37:54.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">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>
               <atomArray>
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                        y3="0.82982779"
                        yFract="0.08818538"
                        z3="2.87672844"
                        zFract="0.09016718"/>
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                        id="a2"
                        x3="8.02548197"
                        xFract="0.16508426"
                        y3="7.8873564"
                        yFract="0.83818538"
                        z3="8.13709986"
                        zFract="0.25504644"/>
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                        id="a3"
                        x3="6.10466598"
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                        y3="5.53484687"
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                        z3="2.87672844"
                        zFract="0.09016718"/>
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                        z3="9.01382822"
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                        y3="5.14276191"
                        yFract="0.54651871"
                        z3="9.01382822"
                        zFract="0.28252631"/>
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                        id="a6"
                        x3="9.946298"
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                        y3="6.31901668"
                        yFract="0.67151871"
                        z3="11.64401393"
                        zFract="0.36496594"/>
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                        id="a7"
                        x3="7.06507397"
                        xFract="0.16508426"
                        y3="6.71110163"
                        yFract="0.71318538"
                        z3="10.76728525"
                        zFract="0.33748606"/>
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                        id="a8"
                        x3="11.867114"
                        xFract="0.4984176"
                        y3="8.67152622"
                        yFract="0.92151871"
                        z3="11.64401393"
                        zFract="0.36496594"/>
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                        id="a9"
                        x3="8.98588997"
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                        y3="9.06361117"
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                        z3="10.76728525"
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                        id="a10"
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                        y3="5.53484687"
                        yFract="0.58818538"
                        z3="13.39747096"
                        zFract="0.41992569"/>
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                        id="a11"
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                        y3="5.92693173"
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                        z3="12.52074261"
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                        id="a12"
                        x3="13.78792993"
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                        y3="7.10318649"
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                        z3="9.8905569"
                        zFract="0.31000619"/>
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                        id="a13"
                        x3="8.02548197"
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                        y3="7.8873564"
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                        z3="13.39747096"
                        zFract="0.41992569"/>
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                        id="a14"
                        x3="11.86711394"
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                        z3="14.27419964"
                        zFract="0.44740557"/>
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                        id="a16"
                        x3="13.78792993"
                        xFract="0.83175093"
                        y3="7.10318649"
                        yFract="0.75485204"
                        z3="15.150928"
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                        id="a17"
                        x3="10.906706"
                        xFract="0.4984176"
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                        yFract="0.79651871"
                        z3="14.27419964"
                        zFract="0.44740557"/>
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                        id="a18"
                        x3="14.74833793"
                        xFract="0.83175093"
                        y3="8.27944126"
                        yFract="0.87985204"
                        z3="12.52074261"
                        zFract="0.39244582"/>
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                        id="a19"
                        x3="12.82752194"
                        xFract="0.83175093"
                        y3="5.92693173"
                        yFract="0.62985204"
                        z3="7.26037119"
                        zFract="0.22756656"/>
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                        id="a20"
                        x3="11.86711394"
                        xFract="0.83175093"
                        y3="4.75067696"
                        yFract="0.50485204"
                        z3="9.8905569"
                        zFract="0.31000619"/>
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                        id="a21"
                        x3="7.06507397"
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                        y3="6.71110163"
                        yFract="0.71318538"
                        z3="5.50691415"
                        zFract="0.17260681"/>
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                        id="a22"
                        x3="8.98589001"
                        xFract="0.4984176"
                        y3="5.14276191"
                        yFract="0.54651871"
                        z3="3.75345712"
                        zFract="0.11764706"/>
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                        id="a23"
                        x3="6.10466598"
                        xFract="0.16508426"
                        y3="5.53484687"
                        yFract="0.58818538"
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                        zFract="0.25504644"/>
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                        id="a24"
                        x3="11.867114"
                        xFract="0.4984176"
                        y3="8.67152622"
                        yFract="0.92151871"
                        z3="6.38364283"
                        zFract="0.20008669"/>
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                        id="a25"
                        x3="11.86711394"
                        xFract="0.83175093"
                        y3="4.75067696"
                        yFract="0.50485204"
                        z3="4.63018548"
                        zFract="0.14512693"/>
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                        id="a26"
                        x3="8.98588997"
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                        y3="9.06361117"
                        yFract="0.96318538"
                        z3="5.50691415"
                        zFract="0.17260681"/>
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                        id="a27"
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                        y3="6.31901668"
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                        z3="6.38364283"
                        zFract="0.20008669"/>
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                        yFract="0.75485204"
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                        id="a31"
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                        xFract="0.16508426"
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                        id="a36"
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                        y3="2.00608256"
                        yFract="0.21318538"
                        z3="5.50691415"
                        zFract="0.17260681"/>
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                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a79"
                        x3="3.70364602"
                        xFract="0.2484176"
                        y3="1.6139976"
                        yFract="0.17151871"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a80"
                        x3="11.38690996"
                        xFract="0.91508426"
                        y3="3.18233733"
                        yFract="0.33818538"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a81"
                        x3="8.50568601"
                        xFract="0.7484176"
                        y3="1.6139976"
                        yFract="0.17151871"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a82"
                        x3="5.62446202"
                        xFract="0.2484176"
                        y3="3.96650714"
                        yFract="0.42151871"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a83"
                        x3="6.58486997"
                        xFract="0.41508426"
                        y3="3.18233733"
                        yFract="0.33818538"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a84"
                        x3="9.46609397"
                        xFract="0.91508426"
                        y3="0.82982779"
                        yFract="0.08818538"
                        z3="16.02765668"
                        zFract="0.50236532"/>
                  <atom elementType="O"
                        id="a85"
                        x3="4.66405398"
                        xFract="0.41508426"
                        y3="0.82982779"
                        yFract="0.08818538"
                        z3="10.76728525"
                        zFract="0.33748606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a79" order="S"/>
                  <bond atomRefs2="a1 a75" order="S"/>
                  <bond atomRefs2="a2 a70" order="S"/>
                  <bond atomRefs2="a3 a67" order="S"/>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a4 a70" order="S"/>
                  <bond atomRefs2="a5 a72" order="S"/>
                  <bond atomRefs2="a5 a64" order="S"/>
                  <bond atomRefs2="a6 a72" order="S"/>
                  <bond atomRefs2="a6 a65" order="S"/>
                  <bond atomRefs2="a7 a72" order="S"/>
                  <bond atomRefs2="a8 a65" order="S"/>
                  <bond atomRefs2="a9 a70" order="S"/>
                  <bond atomRefs2="a10 a63" order="S"/>
                  <bond atomRefs2="a11 a65" order="S"/>
                  <bond atomRefs2="a12 a68" order="S"/>
                  <bond atomRefs2="a13 a63" order="S"/>
                  <bond atomRefs2="a14 a71" order="S"/>
                  <bond atomRefs2="a15 a63" order="S"/>
                  <bond atomRefs2="a16 a71" order="S"/>
                  <bond atomRefs2="a17 a65" order="S"/>
                  <bond atomRefs2="a18 a68" order="S"/>
                  <bond atomRefs2="a19 a69" order="S"/>
                  <bond atomRefs2="a20 a80" order="S"/>
                  <bond atomRefs2="a21 a67" order="S"/>
                  <bond atomRefs2="a22 a67" order="S"/>
                  <bond atomRefs2="a22 a78" order="S"/>
                  <bond atomRefs2="a23 a82" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a69" order="S"/>
                  <bond atomRefs2="a25 a78" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a69" order="S"/>
                  <bond atomRefs2="a30 a66" order="S"/>
                  <bond atomRefs2="a31 a67" order="S"/>
                  <bond atomRefs2="a32 a74" order="S"/>
                  <bond atomRefs2="a33 a80" order="S"/>
                  <bond atomRefs2="a34 a81" order="S"/>
                  <bond atomRefs2="a35 a81" order="S"/>
                  <bond atomRefs2="a36 a79" order="S"/>
                  <bond atomRefs2="a36 a74" order="S"/>
                  <bond atomRefs2="a37 a79" order="S"/>
                  <bond atomRefs2="a38 a76" order="S"/>
                  <bond atomRefs2="a39 a83" order="S"/>
                  <bond atomRefs2="a39 a64" order="S"/>
                  <bond atomRefs2="a41 a83" order="S"/>
                  <bond atomRefs2="a42 a83" order="S"/>
                  <bond atomRefs2="a42 a77" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a78" order="S"/>
                  <bond atomRefs2="a46 a79" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a47 a84" order="S"/>
                  <bond atomRefs2="a48 a76" order="S"/>
                  <bond atomRefs2="a49 a81" order="S"/>
                  <bond atomRefs2="a49 a80" order="S"/>
                  <bond atomRefs2="a51 a76" order="S"/>
                  <bond atomRefs2="a51 a73" order="S"/>
                  <bond atomRefs2="a52 a82" order="S"/>
                  <bond atomRefs2="a53 a72" order="S"/>
                  <bond atomRefs2="a54 a64" order="S"/>
                  <bond atomRefs2="a55 a85" order="S"/>
                  <bond atomRefs2="a56 a85" order="S"/>
                  <bond atomRefs2="a57 a85" order="S"/>
                  <bond atomRefs2="a57 a77" order="S"/>
                  <bond atomRefs2="a58 a81" order="S"/>
                  <bond atomRefs2="a58 a82" order="S"/>
                  <bond atomRefs2="a59 a74" order="S"/>
                  <bond atomRefs2="a59 a82" order="S"/>
                  <bond atomRefs2="a60 a84" order="S"/>
               </bondArray>
               <formula concise="Cu60O25">
                  <atomArray count="60 25" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4212.744999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.25O">
                  <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;77;78;79;80;81;82;83;84;85/rA:85CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3O4O4O1O4OO3O3OO4O1O3O1O3OO3O4O3O4O4O4OO3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s3s46;s10s13s15;s5s27s39s54;s6s8s11s17;s30;s3s21s22s31;s12s18;s19s25s30;s2s4s9;s14s16;s5s6s7s53;s51;s32s36s59;s1;s38s48s51;s42s57;s22s25s44;s1s36s37s46;s20s33s49;s34s35s49s58;s23s52s58s59;s39s41s42s43;s47s60;s55s56s57;/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">810.0000</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 25</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="4880">-22.3190 -22.1713 -22.1510 -22.1247 -22.1064 -22.0593 -21.9827 -21.7203 -21.4774 -21.4625 -21.3820 -21.2927 -21.2829 -21.2123 -21.2066 -21.0854 -21.0370 -20.6503 -20.6501 -20.6333 -20.6272 -20.4308 -20.1313 -19.3309 -19.2281 -9.5307 -9.4090 -9.3649 -9.2976 -9.2119 -9.2005 -9.1067 -9.0814 -9.0576 -8.9965 -8.9638 -8.9431 -8.9389 -8.9102 -8.8970 -8.8566 -8.8442 -8.8228 -8.7511 -8.7380 -8.7071 -8.6596 -8.6004 -8.5477 -8.5280 -8.4780 -8.4430 -8.3947 -8.3434 -8.2833 -8.2612 -8.2294 -8.1333 -8.1004 -8.0559 -8.0317 -7.9667 -7.9317 -7.9007 -7.8739 -7.8352 -7.8230 -7.8191 -7.7353 -7.6840 -7.6722 -7.6593 -7.6394 -7.6264 -7.5647 -7.5499 -7.5147 -7.4980 -7.4510 -7.4089 -7.3145 -7.2454 -7.2370 -7.2026 -7.1510 -7.1005 -7.0449 -7.0073 -6.8952 -6.6761 -6.6047 -6.5536 -6.4950 -6.4560 -6.4397 -6.4023 -6.3896 -6.3199 -6.2852 -6.2275 -6.0760 -6.0742 -6.0263 -5.9636 -5.8955 -5.8657 -5.8310 -5.8049 -5.7965 -5.7933 -5.7518 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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">-364.56812916</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-364.54152510</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-364.55482713</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7417</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2338352E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <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>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.26303"
                        xFract="0.16508366"
                        y3="0.82983"
                        yFract="0.08818561"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.73759"
                        xFract="0.13278277"
                        y3="7.91471"
                        yFract="0.84109223"
                        z3="7.79411"
                        zFract="0.24429588"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.10467"
                        xFract="0.16508441"
                        y3="5.53485"
                        yFract="0.58818571"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="11.13935"
                        xFract="0.54169232"
                        y3="7.27118"
                        yFract="0.77270463"
                        z3="8.93655"
                        zFract="0.28010413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.95216"
                        xFract="0.49354716"
                        y3="5.15874"
                        yFract="0.54821669"
                        z3="9.00642"
                        zFract="0.28229411"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="10.00245"
                        xFract="0.51277236"
                        y3="6.21894"
                        yFract="0.66088361"
                        z3="11.52163"
                        zFract="0.36112998"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.8711"
                        xFract="0.14980381"
                        y3="6.65327"
                        yFract="0.70703964"
                        z3="10.84455"
                        zFract="0.33990782"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.97675"
                        xFract="0.51326237"
                        y3="8.63119"
                        yFract="0.9172322"
                        z3="11.54247"
                        zFract="0.36178318"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.98878"
                        xFract="0.17880159"
                        y3="8.9058"
                        yFract="0.94641487"
                        z3="10.69831"
                        zFract="0.33532412"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.08677"
                        xFract="0.18857397"
                        y3="5.23663"
                        yFract="0.55649402"
                        z3="13.15176"
                        zFract="0.41222421"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="13.21213"
                        xFract="0.89904915"
                        y3="5.60638"
                        yFract="0.59578717"
                        z3="12.60022"
                        zFract="0.39493693"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.55987"
                        xFract="0.81970773"
                        y3="6.96553"
                        yFract="0.74022335"
                        z3="9.59176"
                        zFract="0.3006408"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.05329"
                        xFract="0.18296084"
                        y3="7.71114"
                        yFract="0.81945895"
                        z3="13.26574"
                        zFract="0.41579676"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.47258"
                        xFract="0.78682644"
                        y3="4.7959"
                        yFract="0.50965787"
                        z3="14.55413"
                        zFract="0.45617961"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.0864"
                        xFract="0.52560312"
                        y3="4.94609"
                        yFract="0.52561849"
                        z3="13.87548"
                        zFract="0.43490824"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.6726"
                        xFract="0.78703585"
                        y3="7.4879"
                        yFract="0.79573535"
                        z3="14.54352"
                        zFract="0.45584705"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.2743"
                        xFract="0.56191407"
                        y3="7.1986"
                        yFract="0.76499159"
                        z3="14.03328"
                        zFract="0.43985427"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.69178"
                        xFract="0.81567382"
                        y3="8.39928"
                        yFract="0.89258724"
                        z3="12.5990"
                        zFract="0.39489869"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.82752"
                        xFract="0.83175088"
                        y3="5.92693"
                        yFract="0.62985186"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="12.02222"
                        xFract="0.82402066"
                        y3="5.03157"
                        yFract="0.5347024"
                        z3="9.70297"
                        zFract="0.30412653"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.06507"
                        xFract="0.16508399"
                        y3="6.7111"
                        yFract="0.71318521"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.98589"
                        xFract="0.49841776"
                        y3="5.14276"
                        yFract="0.54651851"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.04907"
                        xFract="0.1241098"
                        y3="5.94872"
                        yFract="0.63216747"
                        z3="7.94876"
                        zFract="0.24914318"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.86711"
                        xFract="0.49841686"
                        y3="8.67153"
                        yFract="0.92151911"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.86711"
                        xFract="0.83175026"
                        y3="4.75068"
                        yFract="0.50485236"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.98589"
                        xFract="0.16508436"
                        y3="9.06361"
                        yFract="0.96318526"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.9463"
                        xFract="0.49841753"
                        y3="6.31902"
                        yFract="0.67151906"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.90671"
                        xFract="0.49841814"
                        y3="7.49527"
                        yFract="0.79651856"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.74834"
                        xFract="0.83175125"
                        y3="8.27944"
                        yFract="0.87985191"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.78793"
                        xFract="0.83175064"
                        y3="7.10319"
                        yFract="0.75485241"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.02548"
                        xFract="0.16508375"
                        y3="7.88736"
                        yFract="0.83818576"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.17321"
                        xFract="0.1697309"
                        y3="0.66516"
                        yFract="0.07068622"
                        z3="8.10994"
                        zFract="0.25419515"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.77407"
                        xFract="0.81471525"
                        y3="3.61236"
                        yFract="0.38388367"
                        z3="12.61066"
                        zFract="0.39526416"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.98589"
                        xFract="0.83175116"
                        y3="1.22191"
                        yFract="0.12985176"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="7.92128"
                        xFract="0.81801131"
                        y3="0.07965"
                        yFract="0.00846437"
                        z3="10.05123"
                        zFract="0.31504227"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.22344"
                        xFract="0.16508427"
                        y3="2.00608"
                        yFract="0.21318511"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.14426"
                        xFract="0.49841805"
                        y3="0.43774"
                        yFract="0.04651841"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.36786"
                        xFract="0.52648705"
                        y3="0.38143"
                        yFract="0.04053437"
                        z3="13.87861"
                        zFract="0.43500635"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.02548"
                        xFract="0.49841715"
                        y3="3.96651"
                        yFract="0.42151901"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.02548"
                        xFract="0.83175055"
                        y3="0.04566"
                        yFract="0.00485227"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.14426"
                        xFract="0.16508465"
                        y3="4.35859"
                        yFract="0.46318516"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.10467"
                        xFract="0.49841781"
                        y3="1.6140"
                        yFract="0.17151896"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.06507"
                        xFract="0.49841738"
                        y3="2.79025"
                        yFract="0.29651846"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.9463"
                        xFract="0.83175092"
                        y3="2.39817"
                        yFract="0.25485231"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.2903"
                        xFract="0.53646775"
                        y3="2.61853"
                        yFract="0.27826986"
                        z3="13.7389"
                        zFract="0.43062732"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.18385"
                        xFract="0.16508403"
                        y3="3.18234"
                        yFract="0.33818566"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="7.69826"
                        xFract="0.78426925"
                        y3="0.2034"
                        yFract="0.02161522"
                        z3="14.50512"
                        zFract="0.45464346"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.46755"
                        xFract="0.18781807"
                        y3="3.26239"
                        yFract="0.34669254"
                        z3="13.13273"
                        zFract="0.41162774"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="9.85609"
                        xFract="0.81544202"
                        y3="2.47952"
                        yFract="0.26349734"
                        z3="10.13553"
                        zFract="0.31768454"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="8.95323"
                        xFract="0.82504257"
                        y3="1.26082"
                        yFract="0.1339867"
                        z3="12.47731"
                        zFract="0.39108448"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.46021"
                        xFract="0.18464789"
                        y3="0.8412"
                        yFract="0.0893939"
                        z3="13.27103"
                        zFract="0.41596257"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.20083"
                        xFract="0.17082268"
                        y3="4.36038"
                        yFract="0.46337538"
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                  <bond atomRefs2="a41 a83" order="S"/>
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                  <bond atomRefs2="a49 a80" order="S"/>
                  <bond atomRefs2="a50 a60" order="S"/>
                  <bond atomRefs2="a51 a73" order="S"/>
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                  <bond atomRefs2="a59 a82" order="S"/>
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               <formula concise="Cu60O25">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
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               </formula>
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         </module>
      </module>
   </module>
</module>
