<?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">2022-08-03T18:55:57.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507060773</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="2.27992311"
                        xFract="0.1660455"
                        y3="0.83920602"
                        yFract="0.178364"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.08196307"
                        xFract="0.49937883"
                        y3="2.79963065"
                        yFract="0.59503067"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.16114708"
                        xFract="0.49937883"
                        y3="0.44712112"
                        yFract="0.09503067"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.12155508"
                        xFract="0.49937883"
                        y3="1.62337588"
                        yFract="0.34503067"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.24033111"
                        xFract="0.1660455"
                        y3="2.01546079"
                        yFract="0.428364"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.04237107"
                        xFract="0.49937883"
                        y3="3.97588542"
                        yFract="0.84503067"
                        z3="11.64401393"
                        zFract="0.36496594"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.1611471"
                        xFract="0.1660455"
                        y3="4.36797033"
                        yFract="0.928364"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.27992311"
                        xFract="0.1660455"
                        y3="0.83920602"
                        yFract="0.178364"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.00277911"
                        xFract="0.83271217"
                        y3="1.23129093"
                        yFract="0.26169733"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="9.9631871"
                        xFract="0.83271217"
                        y3="2.4075457"
                        yFract="0.51169733"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="4.2007391"
                        xFract="0.1660455"
                        y3="3.19171556"
                        yFract="0.678364"
                        z3="13.39747096"
                        zFract="0.41992569"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.04237111"
                        xFract="0.83271217"
                        y3="0.05503616"
                        yFract="0.01169733"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="5.16114708"
                        xFract="0.49937883"
                        y3="0.44712112"
                        yFract="0.09503067"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="9.9631871"
                        xFract="0.83271217"
                        y3="2.4075457"
                        yFract="0.51169733"
                        z3="15.150928"
                        zFract="0.47488544"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.08196307"
                        xFract="0.49937883"
                        y3="2.79963065"
                        yFract="0.59503067"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="10.9235951"
                        xFract="0.83271217"
                        y3="3.58380047"
                        yFract="0.76169733"
                        z3="12.52074261"
                        zFract="0.39244582"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.00277911"
                        xFract="0.83271217"
                        y3="1.23129093"
                        yFract="0.26169733"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.04237111"
                        xFract="0.83271217"
                        y3="0.05503616"
                        yFract="0.01169733"
                        z3="9.8905569"
                        zFract="0.31000619"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.24033111"
                        xFract="0.1660455"
                        y3="2.01546079"
                        yFract="0.428364"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.16114708"
                        xFract="0.49937883"
                        y3="0.44712112"
                        yFract="0.09503067"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.27992311"
                        xFract="0.1660455"
                        y3="0.83920602"
                        yFract="0.178364"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.04237107"
                        xFract="0.49937883"
                        y3="3.97588542"
                        yFract="0.84503067"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.04237111"
                        xFract="0.83271217"
                        y3="0.05503616"
                        yFract="0.01169733"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.1611471"
                        xFract="0.1660455"
                        y3="4.36797033"
                        yFract="0.928364"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.12155508"
                        xFract="0.49937883"
                        y3="1.62337588"
                        yFract="0.34503067"
                        z3="6.38364283"
                        zFract="0.20008669"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.08196307"
                        xFract="0.49937883"
                        y3="2.79963065"
                        yFract="0.59503067"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.9631871"
                        xFract="0.83271217"
                        y3="2.4075457"
                        yFract="0.51169733"
                        z3="4.63018548"
                        zFract="0.14512693"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.2007391"
                        xFract="0.1660455"
                        y3="3.19171556"
                        yFract="0.678364"
                        z3="2.87672844"
                        zFract="0.09016718"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.2007391"
                        xFract="0.1660455"
                        y3="3.19171556"
                        yFract="0.678364"
                        z3="8.13709986"
                        zFract="0.25504644"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.9235951"
                        xFract="0.83271217"
                        y3="3.58380047"
                        yFract="0.76169733"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a31"
                        x3="10.44339106"
                        xFract="0.74937883"
                        y3="3.97588542"
                        yFract="0.84503067"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a32"
                        x3="0.83931113"
                        xFract="0.08271217"
                        y3="0.05503616"
                        yFract="0.01169733"
                        z3="2.00000008"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.72053508"
                        xFract="0.24937883"
                        y3="1.62337588"
                        yFract="0.34503067"
                        z3="14.27419964"
                        zFract="0.44740557"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.64135112"
                        xFract="0.58271217"
                        y3="0.05503616"
                        yFract="0.01169733"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a35"
                        x3="10.44339106"
                        xFract="0.74937883"
                        y3="3.97588542"
                        yFract="0.84503067"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.72053508"
                        xFract="0.24937883"
                        y3="1.62337588"
                        yFract="0.34503067"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a37"
                        x3="4.6809431"
                        xFract="0.4160455"
                        y3="0.83920602"
                        yFract="0.178364"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a38"
                        x3="11.40379908"
                        xFract="0.9160455"
                        y3="3.19171556"
                        yFract="0.678364"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a39"
                        x3="9.48298309"
                        xFract="0.9160455"
                        y3="0.83920602"
                        yFract="0.178364"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a40"
                        x3="8.52257507"
                        xFract="0.74937883"
                        y3="1.62337588"
                        yFract="0.34503067"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a41"
                        x3="5.64135108"
                        xFract="0.24937883"
                        y3="3.97588542"
                        yFract="0.84503067"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.6017591"
                        xFract="0.4160455"
                        y3="3.19171556"
                        yFract="0.678364"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a43"
                        x3="9.48298309"
                        xFract="0.9160455"
                        y3="0.83920602"
                        yFract="0.178364"
                        z3="16.02765668"
                        zFract="0.50236532"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.76012713"
                        xFract="0.08271217"
                        y3="2.4075457"
                        yFract="0.51169733"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.83931113"
                        xFract="0.08271217"
                        y3="0.05503616"
                        yFract="0.01169733"
                        z3="12.52074261"
                        zFract="0.39244582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
               </bondArray>
               <formula concise="Cu30O15">
                  <atomArray count="30 15" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2146.3710000000015</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.15O">
                  <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/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO1O3OO1O4O3OO3O4O3O4OO3O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s14s16;s1;s8s11s13;s3s25;s27;s1s19s20s28;s3s4s5;s10s16;s17s23s27;s2s10s17s18;s2s7s29;s22s24s25s26;s12s14;s19s21s29;s8;/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">420.0000</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">30 15</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 7 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>
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-0.019177 0.098197 -0.080178 -0.132932 -0.005634 -0.014425 0.011682 0.006120 -0.004997 0.005108 0.521646 -0.425923 0.216691 0.007000 0.012700 -0.012407 -0.032945 -0.047415 0.008197 -0.640081 -0.150104 -0.307248 -0.009289 0.007584 0.007639 0.039868 0.041762 0.008197 0.055299 -0.045151 -0.647329 0.019055 0.657169 -0.307248 0.805313 1.431804 -0.419608 -0.011043 -0.009399 -0.012407 0.067882 -0.055425 0.018281 0.003625 -0.002960 0.040544 0.704784 -0.575454 1.359406 0.006141 -0.005014 -0.000483 -0.041508 0.033891 0.236576 -0.105025 0.085753 0.124131 -0.049389 0.040326 -0.413342 -0.003848 0.003142 0.025654 -0.016905 0.013803 0.008524 -0.037472 0.030596 0.003373 -0.013773 0.011246 -0.032192 0.003757 -0.003067 0.026259 -0.070211 0.057327 0.593259 0.009498 -0.007755 0.025690 0.012006 -0.009803 0.025872 -0.003020 0.002466 0.004594 -1.241834 -1.075284 -0.419554 -0.007731 0.006312 -0.006079 -0.001532 0.001251 0.008145 0.001586 0.009117 -0.004982 -0.016883 0.013785 0.002152 -0.008616 -0.003378 -0.004982 0.003871 -0.003161 -0.001166 -0.013169 0.007615 0.003834 -0.007305 0.005964 0.006063 0.006413 0.007373 0.007897 -0.010095 0.011380 0.003834 -0.002838 -0.003758 0.008722 0.000859 -0.000701 0.007963 0.003115 0.003533 0.008722 0.001642 -0.001341 -0.007876 -0.004075 0.003327 -0.007367 0.099530 -0.081266 -0.141918 -0.005941 -0.007758 0.007897 0.002301 -0.001879 0.020976 0.521573 -0.425863 0.216804 0.005207 0.001443 -0.005375 -0.032569 -0.046593 0.007889 -0.640102 -0.150659 -0.306798 -0.009424 0.007695 0.007632 0.039138 0.041230 0.007889 0.055120 -0.045005 -0.647140 0.019594 0.657301 -0.306798 0.805193 1.431801 -0.419554 -0.000373 -0.005390 -0.005375 0.071878 -0.058688 0.019615 -0.009692 0.007913 0.016966 0.704725 -0.575406 1.359436 0.004057 -0.003312 -0.001236 -0.044495 0.036330 0.244934 -0.105026 0.085753 0.124084 -0.049729 0.040604 -0.413825 -0.007027 0.005737 0.005857 -0.011201 0.009146 0.007600 -0.036998 0.030209 0.003884 -0.004205 0.003433 -0.014724 -0.008242 0.006730 0.022493 -0.070311 0.057408 0.593652 -0.001963 0.001603 0.013119 0.002390 -0.001952 -0.004365 0.003186 -0.002601 -0.018941</matrix>
               </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">-202.04108630</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-202.02932224</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-202.03520427</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.6561</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3274509E-03</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">6.074153507060773</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="2.27992"
                        xFract="0.16604484"
                        y3="0.83921"
                        yFract="0.17836485"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="7.16346"
                        xFract="0.51352148"
                        y3="2.73309"
                        yFract="0.58088819"
                        z3="9.0649"
                        zFract="0.28412709"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.23202"
                        xFract="0.51167824"
                        y3="0.38925"
                        yFract="0.0827308"
                        z3="9.06073"
                        zFract="0.28399638"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.41674"
                        xFract="0.52152642"
                        y3="1.72439"
                        yFract="0.36650011"
                        z3="11.50305"
                        zFract="0.36054762"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.40999"
                        xFract="0.19548722"
                        y3="1.87694"
                        yFract="0.39892293"
                        z3="10.82812"
                        zFract="0.33939284"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.00244"
                        xFract="0.5215271"
                        y3="3.66646"
                        yFract="0.7792657"
                        z3="11.50305"
                        zFract="0.36054762"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.24282"
                        xFract="0.18021835"
                        y3="4.30129"
                        yFract="0.91419183"
                        z3="10.73071"
                        zFract="0.33633966"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="2.20218"
                        xFract="0.15336462"
                        y3="0.89315"
                        yFract="0.1898292"
                        z3="13.28124"
                        zFract="0.41628259"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="8.80789"
                        xFract="0.79889139"
                        y3="1.39042"
                        yFract="0.29551846"
                        z3="12.26632"
                        zFract="0.38447129"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="10.04814"
                        xFract="0.84729416"
                        y3="2.34007"
                        yFract="0.49735611"
                        z3="9.93527"
                        zFract="0.31140766"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="4.13234"
                        xFract="0.15336577"
                        y3="3.25709"
                        yFract="0.69225862"
                        z3="13.28124"
                        zFract="0.41628259"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.93656"
                        xFract="0.80208824"
                        y3="0.28566"
                        yFract="0.06071389"
                        z3="14.60654"
                        zFract="0.45782233"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="4.9069"
                        xFract="0.45525687"
                        y3="0.65472"
                        yFract="0.13915353"
                        z3="14.00037"
                        zFract="0.43882275"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="9.71606"
                        xFract="0.80208854"
                        y3="2.46509"
                        yFract="0.52392774"
                        z3="14.60654"
                        zFract="0.45782233"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="7.20676"
                        xFract="0.52103613"
                        y3="2.69773"
                        yFract="0.57337281"
                        z3="13.57471"
                        zFract="0.42548101"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="10.84537"
                        xFract="0.81913728"
                        y3="3.64767"
                        yFract="0.7752721"
                        z3="12.42257"
                        zFract="0.38936873"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.00278"
                        xFract="0.83271234"
                        y3="1.23129"
                        yFract="0.26169713"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.12547"
                        xFract="0.84729329"
                        y3="-0.0147"
                        yFract="-0.00312432"
                        z3="9.93527"
                        zFract="0.31140766"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.24033"
                        xFract="0.16604545"
                        y3="2.01546"
                        yFract="0.42836383"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.16115"
                        xFract="0.49937923"
                        y3="0.44712"
                        yFract="0.09503043"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="2.3319"
                        xFract="0.17444542"
                        y3="0.80406"
                        yFract="0.1708941"
                        z3="8.12694"
                        zFract="0.25472799"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.04237"
                        xFract="0.49937833"
                        y3="3.97589"
                        yFract="0.84503164"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.04237"
                        xFract="0.83271173"
                        y3="0.05504"
                        yFract="0.01169815"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.16115"
                        xFract="0.16604583"
                        y3="4.36797"
                        yFract="0.92836393"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.12156"
                        xFract="0.49937899"
                        y3="1.62338"
                        yFract="0.34503154"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="7.08196"
                        xFract="0.49937857"
                        y3="2.79963"
                        yFract="0.59503053"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.96319"
                        xFract="0.83271211"
                        y3="2.40755"
                        yFract="0.51169824"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.20074"
                        xFract="0.16604522"
                        y3="3.19172"
                        yFract="0.67836494"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.24557"
                        xFract="0.17444521"
                        y3="3.14782"
                        yFract="0.66903448"
                        z3="8.12694"
                        zFract="0.25472799"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="10.9236"
                        xFract="0.83271272"
                        y3="3.5838"
                        yFract="0.76169723"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a31"
                        x3="10.17622"
                        xFract="0.70301464"
                        y3="4.19403"
                        yFract="0.8913949"
                        z3="14.1017"
                        zFract="0.4419988"/>
                  <atom elementType="O"
                        id="a32"
                        x3="0.83931"
                        xFract="0.08271173"
                        y3="0.05504"
                        yFract="0.01169815"
                        z3="2.0000"
                        zFract="0.06268731"/>
                  <atom elementType="O"
                        id="a33"
                        x3="3.51406"
                        xFract="0.21354787"
                        y3="1.79196"
                        yFract="0.38086137"
                        z3="14.19683"
                        zFract="0.44498052"/>
                  <atom elementType="O"
                        id="a34"
                        x3="5.64135"
                        xFract="0.58271173"
                        y3="0.05504"
                        yFract="0.01169815"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="O"
                        id="a35"
                        x3="10.44339"
                        xFract="0.74937833"
                        y3="3.97589"
                        yFract="0.84503164"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="O"
                        id="a36"
                        x3="3.72054"
                        xFract="0.24937899"
                        y3="1.62338"
                        yFract="0.34503154"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="O"
                        id="a37"
                        x3="4.86252"
                        xFract="0.4475558"
                        y3="0.69095"
                        yFract="0.14685381"
                        z3="10.85574"
                        zFract="0.34025855"/>
                  <atom elementType="O"
                        id="a38"
                        x3="11.54977"
                        xFract="0.94137698"
                        y3="3.07253"
                        yFract="0.65303242"
                        z3="10.77159"
                        zFract="0.33762099"/>
                  <atom elementType="O"
                        id="a39"
                        x3="9.48298"
                        xFract="0.91604484"
                        y3="0.83921"
                        yFract="0.17836485"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="O"
                        id="a40"
                        x3="8.61039"
                        xFract="0.7646176"
                        y3="1.55168"
                        yFract="0.3297925"
                        z3="9.03341"
                        zFract="0.28314007"/>
                  <atom elementType="O"
                        id="a41"
                        x3="5.7209"
                        xFract="0.26318303"
                        y3="3.91094"
                        yFract="0.83122724"
                        z3="8.96754"
                        zFract="0.28107547"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.60176"
                        xFract="0.41604522"
                        y3="3.19172"
                        yFract="0.67836494"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="O"
                        id="a43"
                        x3="9.48414"
                        xFract="0.91624639"
                        y3="0.83826"
                        yFract="0.17816293"
                        z3="15.25203"
                        zFract="0.47805435"/>
                  <atom elementType="O"
                        id="a44"
                        x3="2.7657"
                        xFract="0.08367889"
                        y3="2.4030"
                        yFract="0.51073119"
                        z3="7.2754"
                        zFract="0.22803762"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.75167"
                        xFract="0.06750272"
                        y3="0.1266"
                        yFract="0.02690744"
                        z3="12.37874"
                        zFract="0.38799494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a36" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a40" order="S"/>
                  <bond atomRefs2="a2 a41" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a3 a37" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a41" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
               </bondArray>
               <formula concise="Cu30O15">
                  <atomArray count="30 15" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2146.3710000000015</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/30Cu.15O">
                  <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/rA:45CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO1O3OO1O4O3OO3O4O3O4OO3O1/rB:;;;;s4;;;s4s6;;;;;;s4s6s9;;;;;;;;;;;;;;;;s14s16;s1;s8s11s13;s3s25;s27;s1s19s20s28;s3s4s5;s10s16;s17s23s27;s2s10s17s18;s2s7s29;s22s24s25s26;s12s14;s19s21s29;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
