<?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">2022-08-04T00:57:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.37742365"
                        xFract="0.12901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.48865388"
                        xFract="0.71234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.45157716"
                        xFract="0.62901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="9.97011551"
                        xFract="0.71234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.00719226"
                        xFract="0.96234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.48865388"
                        xFract="0.71234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.52573064"
                        xFract="0.96234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.00719229"
                        xFract="0.87901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.97011554"
                        xFract="0.62901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.48865391"
                        xFract="0.87901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.45157716"
                        xFract="0.62901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.93303869"
                        xFract="0.54567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.45157707"
                        xFract="0.54567878"
                        y3="3.15666904"
                        yFract="0.60008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.48865382"
                        xFract="0.79567878"
                        y3="3.15666904"
                        yFract="0.60008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.97011544"
                        xFract="0.79567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.48865391"
                        xFract="0.87901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.97011551"
                        xFract="0.71234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.97011554"
                        xFract="0.62901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.52573064"
                        xFract="0.96234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.00719229"
                        xFract="0.87901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.00719226"
                        xFract="0.96234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.89596194"
                        xFract="0.29567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.85888518"
                        xFract="0.04567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.37742356"
                        xFract="0.04567878"
                        y3="3.15666904"
                        yFract="0.60008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.41450031"
                        xFract="0.29567878"
                        y3="3.15666904"
                        yFract="0.60008484"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.89596203"
                        xFract="0.12901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.41450041"
                        xFract="0.37901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.895962"
                        xFract="0.21234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.89596203"
                        xFract="0.12901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.37742365"
                        xFract="0.12901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.93303878"
                        xFract="0.37901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.41450037"
                        xFract="0.21234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.93303878"
                        xFract="0.37901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.45157713"
                        xFract="0.46234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.41450037"
                        xFract="0.21234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.93303875"
                        xFract="0.46234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.45157713"
                        xFract="0.46234545"
                        y3="4.91012615"
                        yFract="0.93341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.895962"
                        xFract="0.21234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.93303875"
                        xFract="0.46234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.41450041"
                        xFract="0.37901212"
                        y3="1.40321197"
                        yFract="0.26675151"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="9.97011551"
                        xFract="0.71234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.93303869"
                        xFract="0.54567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.93303869"
                        xFract="0.54567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a44"
                        x3="3.895962"
                        xFract="0.21234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="10.67916985"
                        zFract="0.37924626"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.85888518"
                        xFract="0.04567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.895962"
                        xFract="0.21234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a47"
                        x3="6.93303878"
                        xFract="0.37901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.85888518"
                        xFract="0.04567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a49"
                        x3="0.85888518"
                        xFract="0.04567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.895962"
                        xFract="0.21234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a51"
                        x3="0.85888518"
                        xFract="0.04567878"
                        y3="0.52648341"
                        yFract="0.10008484"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a52"
                        x3="9.97011551"
                        xFract="0.71234545"
                        y3="2.27994053"
                        yFract="0.43341818"
                        z3="10.67916985"
                        zFract="0.37924626"/>
                  <atom elementType="O"
                        id="a53"
                        x3="13.00719229"
                        xFract="0.87901212"
                        y3="4.03339759"
                        yFract="0.76675151"
                        z3="11.91905101"
                        zFract="0.4232778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
               </bondArray>
               <formula concise="Cu40O13">
                  <atomArray count="40 13" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2749.8322000000016</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.13O">
                  <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/rA:53CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3O1O4O0O4O4O1OO4O1O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s3s16s17s18;s11s12s40;s36;s26s30s38s40;;s22s24s25s28;s31s32s37s39;s1;s23s30;s1s27s28s29;s23;s4s9s10s11;s5s6s7s8;/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">518.0000</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">40 13</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">3 6 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="8">1 2 3 4 5 6 7 8</array>
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-0.794223 -0.101066 0.058351 0.093692 -0.099809 0.057625 -0.061056</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">-216.92807412</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-216.92807410</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-216.92807411</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.8019</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1491698E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">6.074153507141149</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">28.158932534</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.37742"
                        xFract="0.12901191"
                        y3="1.40321"
                        yFract="0.26675114"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.48865"
                        xFract="0.71234495"
                        y3="4.91013"
                        yFract="0.93341891"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.45158"
                        xFract="0.62901245"
                        y3="1.40321"
                        yFract="0.26675114"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.82531"
                        xFract="0.58669791"
                        y3="2.94089"
                        yFract="0.5590651"
                        z3="11.35632"
                        zFract="0.4032937"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.21248"
                        xFract="0.98246995"
                        y3="2.21206"
                        yFract="0.42051405"
                        z3="11.67062"
                        zFract="0.41445534"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.31176"
                        xFract="0.6929308"
                        y3="5.01225"
                        yFract="0.95283199"
                        z3="11.48186"
                        zFract="0.40775196"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.68716"
                        xFract="0.98246998"
                        y3="4.76628"
                        yFract="0.90607293"
                        z3="11.67062"
                        zFract="0.41445534"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="12.9465"
                        xFract="0.87235078"
                        y3="4.06844"
                        yFract="0.77341309"
                        z3="9.10264"
                        zFract="0.32325941"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.05432"
                        xFract="0.64067071"
                        y3="3.93393"
                        yFract="0.74784266"
                        z3="9.20426"
                        zFract="0.32686821"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.4936"
                        xFract="0.8795548"
                        y3="1.40036"
                        yFract="0.26620935"
                        z3="9.36184"
                        zFract="0.33246431"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.57982"
                        xFract="0.64067076"
                        y3="1.38002"
                        yFract="0.2623427"
                        z3="9.20426"
                        zFract="0.32686821"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.92415"
                        xFract="0.54470298"
                        y3="0.53162"
                        yFract="0.10106131"
                        z3="6.74102"
                        zFract="0.23939189"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.36381"
                        xFract="0.536046"
                        y3="3.20734"
                        yFract="0.60971742"
                        z3="7.20248"
                        zFract="0.25577958"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.55874"
                        xFract="0.79521978"
                        y3="3.28772"
                        yFract="0.62499771"
                        z3="7.06896"
                        zFract="0.25103793"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.89166"
                        xFract="0.79521943"
                        y3="0.40026"
                        yFract="0.07608969"
                        z3="7.06896"
                        zFract="0.25103793"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.48865"
                        xFract="0.87901189"
                        y3="1.40321"
                        yFract="0.26675114"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="9.97012"
                        xFract="0.71234585"
                        y3="2.27994"
                        yFract="0.43341808"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.97012"
                        xFract="0.62901237"
                        y3="4.0334"
                        yFract="0.76675197"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.52573"
                        xFract="0.96234521"
                        y3="4.91013"
                        yFract="0.93341891"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.00719"
                        xFract="0.87901182"
                        y3="4.0334"
                        yFract="0.76675197"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.00719"
                        xFract="0.96234529"
                        y3="2.27994"
                        yFract="0.43341808"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.01802"
                        xFract="0.32090296"
                        y3="0.20714"
                        yFract="0.03937745"
                        z3="7.31387"
                        zFract="0.25973534"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.96483"
                        xFract="0.05730653"
                        y3="0.46532"
                        yFract="0.08845764"
                        z3="7.50329"
                        zFract="0.26646216"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.1152"
                        xFract="0.01689871"
                        y3="3.30806"
                        yFract="0.62886436"
                        z3="7.08425"
                        zFract="0.25158091"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.75209"
                        xFract="0.32090331"
                        y3="3.21063"
                        yFract="0.61034285"
                        z3="7.31387"
                        zFract="0.25973534"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.09784"
                        xFract="0.15208323"
                        y3="3.89761"
                        yFract="0.7409382"
                        z3="9.43206"
                        zFract="0.33495801"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.4145"
                        xFract="0.37901218"
                        y3="1.40321"
                        yFract="0.26675114"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="3.89596"
                        xFract="0.21234531"
                        y3="2.27994"
                        yFract="0.43341808"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.89596"
                        xFract="0.12901184"
                        y3="4.0334"
                        yFract="0.76675197"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.59596"
                        xFract="0.15208359"
                        y3="1.29627"
                        yFract="0.24642177"
                        z3="9.43206"
                        zFract="0.33495801"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.93304"
                        xFract="0.37901211"
                        y3="4.0334"
                        yFract="0.76675197"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.4145"
                        xFract="0.21234524"
                        y3="4.91013"
                        yFract="0.93341891"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.98443"
                        xFract="0.3846524"
                        y3="4.00373"
                        yFract="0.76111168"
                        z3="9.4050"
                        zFract="0.33399704"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.00666"
                        xFract="0.41532154"
                        y3="5.12896"
                        yFract="0.97501864"
                        z3="11.50556"
                        zFract="0.40859361"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.59509"
                        xFract="0.23216613"
                        y3="4.80586"
                        yFract="0.91359712"
                        z3="11.53645"
                        zFract="0.4096906"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.52107"
                        xFract="0.41532166"
                        y3="2.55584"
                        yFract="0.48586685"
                        z3="11.50556"
                        zFract="0.40859361"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.45158"
                        xFract="0.4623455"
                        y3="4.91013"
                        yFract="0.93341891"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.70309"
                        xFract="0.19117662"
                        y3="2.3913"
                        yFract="0.45458769"
                        z3="11.88159"
                        zFract="0.42194746"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="6.93304"
                        xFract="0.46234558"
                        y3="2.27994"
                        yFract="0.43341808"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.57647"
                        xFract="0.39678898"
                        y3="1.3097"
                        yFract="0.24897482"
                        z3="9.22005"
                        zFract="0.32742896"/>
                  <atom elementType="O"
                        id="a41"
                        x3="9.97012"
                        xFract="0.71234585"
                        y3="2.27994"
                        yFract="0.43341808"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.08406"
                        xFract="0.56225413"
                        y3="0.43929"
                        yFract="0.08350932"
                        z3="8.63877"
                        zFract="0.30678613"/>
                  <atom elementType="O"
                        id="a43"
                        x3="6.66186"
                        xFract="0.51591558"
                        y3="0.68305"
                        yFract="0.12984825"
                        z3="11.8351"
                        zFract="0.42029647"/>
                  <atom elementType="O"
                        id="a44"
                        x3="4.12295"
                        xFract="0.23725839"
                        y3="2.14889"
                        yFract="0.40850539"
                        z3="9.97603"
                        zFract="0.35427586"/>
                  <atom elementType="O"
                        id="a45"
                        x3="1.02445"
                        xFract="0.06385003"
                        y3="0.4309"
                        yFract="0.08191437"
                        z3="12.23251"
                        zFract="0.43440958"/>
                  <atom elementType="O"
                        id="a46"
                        x3="3.87829"
                        xFract="0.21040603"
                        y3="2.29014"
                        yFract="0.43535711"
                        z3="6.94606"
                        zFract="0.24667341"/>
                  <atom elementType="O"
                        id="a47"
                        x3="6.93304"
                        xFract="0.37901211"
                        y3="4.0334"
                        yFract="0.76675197"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="O"
                        id="a48"
                        x3="0.85889"
                        xFract="0.04567934"
                        y3="0.52648"
                        yFract="0.10008419"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a49"
                        x3="0.94711"
                        xFract="0.05536171"
                        y3="0.47555"
                        yFract="0.09040236"
                        z3="9.30877"
                        zFract="0.33057965"/>
                  <atom elementType="O"
                        id="a50"
                        x3="3.89596"
                        xFract="0.21234531"
                        y3="2.27994"
                        yFract="0.43341808"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a51"
                        x3="0.85889"
                        xFract="0.04567934"
                        y3="0.52648"
                        yFract="0.10008419"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a52"
                        x3="10.01768"
                        xFract="0.71756583"
                        y3="2.25248"
                        yFract="0.42819792"
                        z3="10.03107"
                        zFract="0.35623048"/>
                  <atom elementType="O"
                        id="a53"
                        x3="12.9904"
                        xFract="0.87716921"
                        y3="4.04309"
                        yFract="0.76859404"
                        z3="11.16636"
                        zFract="0.3965477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a41" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a4 a52" order="S"/>
                  <bond atomRefs2="a5 a53" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a7 a53" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a9 a52" order="S"/>
                  <bond atomRefs2="a10 a52" order="S"/>
                  <bond atomRefs2="a11 a52" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a27 a50" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a43" order="S"/>
                  <bond atomRefs2="a37 a47" order="S"/>
                  <bond atomRefs2="a38 a44" order="S"/>
                  <bond atomRefs2="a39 a47" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
               </bondArray>
               <formula concise="Cu40O13">
                  <atomArray count="40 13" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2749.8322000000016</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.13O">
                  <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/rA:53CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O3O1O4O0O4O4O1OO4O1O4O4/rB:;;;;;;;s4;;s4;;;s2s8;;;;;;;s14;;;;s13;;;;;s23;;;s25;s4s33;s33s34;s4s33s35;;;s12s25;;s3s16s17s18;s11s12s40;s36;s26s30s38s40;;s22s24s25s28;s31s32s37s39;s1;s23s30;s1s27s28s29;s23;s4s9s10s11;s5s6s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
