<?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">2022-08-04T00:33:46.000</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="2.4817288"
                        xFract="0.13669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.59295903"
                        xFract="0.72002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.55588231"
                        xFract="0.63669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.07442066"
                        xFract="0.72002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.11149741"
                        xFract="0.97002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.59295903"
                        xFract="0.72002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.63003579"
                        xFract="0.97002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.11149744"
                        xFract="0.88669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.07442069"
                        xFract="0.63669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.59295906"
                        xFract="0.88669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.55588231"
                        xFract="0.63669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.03734396"
                        xFract="0.55335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.55588234"
                        xFract="0.55335971"
                        y3="3.1757129"
                        yFract="0.60370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.59295909"
                        xFract="0.80335971"
                        y3="3.1757129"
                        yFract="0.60370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.07442072"
                        xFract="0.80335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.59295906"
                        xFract="0.88669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.07442066"
                        xFract="0.72002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.07442069"
                        xFract="0.63669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.63003579"
                        xFract="0.97002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.11149744"
                        xFract="0.88669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.11149741"
                        xFract="0.97002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.00026721"
                        xFract="0.30335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.96319046"
                        xFract="0.05335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.48172883"
                        xFract="0.05335971"
                        y3="3.1757129"
                        yFract="0.60370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.51880559"
                        xFract="0.30335971"
                        y3="3.1757129"
                        yFract="0.60370509"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.00026718"
                        xFract="0.13669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.51880556"
                        xFract="0.38669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.00026715"
                        xFract="0.22002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.00026718"
                        xFract="0.13669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.4817288"
                        xFract="0.13669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.03734393"
                        xFract="0.38669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.51880553"
                        xFract="0.22002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.03734393"
                        xFract="0.38669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.55588228"
                        xFract="0.47002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.51880553"
                        xFract="0.22002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.0373439"
                        xFract="0.47002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.55588228"
                        xFract="0.47002637"
                        y3="4.92917001"
                        yFract="0.93703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.00026715"
                        xFract="0.22002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.0373439"
                        xFract="0.47002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.51880556"
                        xFract="0.38669304"
                        y3="1.42225583"
                        yFract="0.27037176"
                        z3="9.4392884"
                        zFract="0.33521471"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.03734396"
                        xFract="0.55335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.03734396"
                        xFract="0.55335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="8.81934754"
                        zFract="0.31319893"/>
                  <atom elementType="O"
                        id="a43"
                        x3="10.07442066"
                        xFract="0.72002637"
                        y3="2.29898439"
                        yFract="0.43703843"
                        z3="6.33958493"
                        zFract="0.22513584"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.03734396"
                        xFract="0.55335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.96319046"
                        xFract="0.05335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.03734393"
                        xFract="0.38669304"
                        y3="4.05244145"
                        yFract="0.77037176"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.96319046"
                        xFract="0.05335971"
                        y3="0.54552727"
                        yFract="0.10370509"
                        z3="5.09970348"
                        zFract="0.18110429"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
               </bondArray>
               <formula concise="Cu40O7">
                  <atomArray count="40 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2653.8358000000007</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.7O">
                  <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/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO3O4O1O0O3O1/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s12s39;s11s12s40;s13s14s15s17;s36;;s13s25s33;s23;/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">482.0000</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 7</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>
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0.750923 -0.035295 0.020378 -1.262832 0.038270 -0.034289 0.753181 -1.279964 -0.904322 -0.692479 0.002146 -0.001239 0.997807 0.143184 1.560643 -0.692479 0.009569 -0.003467 0.006878 -0.038616 0.022295 0.071489 0.019117 -0.011037 0.015249 0.007787 -0.006554 0.006878 -0.025613 -0.004084 -0.004398 -0.028147 0.016251 0.704560 -0.078497 0.045320 -0.437463 -0.032092 -0.047070 0.684678 -0.009270 0.024224 -0.004398 -0.006688 0.003861 1.175149 1.207663 -0.697244 -0.881090 0.020717 -0.011961 -0.025324 0.057897 -0.037168 0.009578 -0.032513 0.018771 -0.001258 0.061137 -0.031557 0.009578 -1.388339 -0.689304 -0.934214 -0.046865 0.027057 0.033821 -0.097215 1.546989 -0.934214 -0.006229 0.003597 -0.035798 0.107875 -0.062282 -0.181431 -0.017133 0.009892 0.002846 -0.063203 0.036490 0.036552 0.046670 -0.026945 -0.026566 0.043525 -0.025129 0.004582 -0.031983 0.018465 0.073784 -0.030413 0.017559 -0.008273</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">-172.17655536</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-172.16870597</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-172.17263066</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2908</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2666047E-02</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="2.48173"
                        xFract="0.13669294"
                        y3="1.42226"
                        yFract="0.27037255"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.59296"
                        xFract="0.72002645"
                        y3="4.92917"
                        yFract="0.93703843"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.55588"
                        xFract="0.63669265"
                        y3="1.42226"
                        yFract="0.27037255"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.23539"
                        xFract="0.73769344"
                        y3="2.20605"
                        yFract="0.41937154"
                        z3="10.5164"
                        zFract="0.37346586"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.08733"
                        xFract="0.96243637"
                        y3="2.41683"
                        yFract="0.45944096"
                        z3="10.59739"
                        zFract="0.37634204"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.69164"
                        xFract="0.7308569"
                        y3="4.8722"
                        yFract="0.92620839"
                        z3="10.75612"
                        zFract="0.38197897"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.5159"
                        xFract="0.96243665"
                        y3="4.89118"
                        yFract="0.9298165"
                        z3="10.59739"
                        zFract="0.37634204"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.15017"
                        xFract="0.89093772"
                        y3="4.03011"
                        yFract="0.76612654"
                        z3="8.73307"
                        zFract="0.31013498"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.41919"
                        xFract="0.67380589"
                        y3="3.86869"
                        yFract="0.73544049"
                        z3="8.75676"
                        zFract="0.31097628"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.57943"
                        xFract="0.88520849"
                        y3="1.43006"
                        yFract="0.27185534"
                        z3="8.67692"
                        zFract="0.30814094"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.8874"
                        xFract="0.67380598"
                        y3="1.21555"
                        yFract="0.23107685"
                        z3="8.75676"
                        zFract="0.31097628"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.97023"
                        xFract="0.54599343"
                        y3="0.58428"
                        yFract="0.11107201"
                        z3="6.89709"
                        zFract="0.24493436"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.54719"
                        xFract="0.55240575"
                        y3="3.18073"
                        yFract="0.60465884"
                        z3="6.63286"
                        zFract="0.23555083"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.97281"
                        xFract="0.83286162"
                        y3="3.21287"
                        yFract="0.61076868"
                        z3="6.64076"
                        zFract="0.23583138"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.23216"
                        xFract="0.83286094"
                        y3="0.19799"
                        yFract="0.03763803"
                        z3="6.64076"
                        zFract="0.23583138"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.59296"
                        xFract="0.88669292"
                        y3="1.42226"
                        yFract="0.27037255"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.07442"
                        xFract="0.72002652"
                        y3="2.29898"
                        yFract="0.4370376"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.07442"
                        xFract="0.63669305"
                        y3="4.05244"
                        yFract="0.77037148"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.63004"
                        xFract="0.97002672"
                        y3="4.92917"
                        yFract="0.93703843"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.1115"
                        xFract="0.88669332"
                        y3="4.05244"
                        yFract="0.77037148"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.1115"
                        xFract="0.97002679"
                        y3="2.29898"
                        yFract="0.4370376"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.89021"
                        xFract="0.27941048"
                        y3="0.85883"
                        yFract="0.16326414"
                        z3="6.55925"
                        zFract="0.23293674"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.93139"
                        xFract="0.04986933"
                        y3="0.56389"
                        yFract="0.10719586"
                        z3="7.00225"
                        zFract="0.24866887"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.45456"
                        xFract="0.05037775"
                        y3="3.1914"
                        yFract="0.60668722"
                        z3="6.49266"
                        zFract="0.23057195"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.19245"
                        xFract="0.27941028"
                        y3="3.11438"
                        yFract="0.59204567"
                        z3="6.55925"
                        zFract="0.23293674"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.7690"
                        xFract="0.12187683"
                        y3="3.96363"
                        yFract="0.75348864"
                        z3="8.57816"
                        zFract="0.30463371"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.51881"
                        xFract="0.38669321"
                        y3="1.42226"
                        yFract="0.27037255"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.00027"
                        xFract="0.22002681"
                        y3="2.29898"
                        yFract="0.4370376"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.00027"
                        xFract="0.13669334"
                        y3="4.05244"
                        yFract="0.77037148"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.44301"
                        xFract="0.12187721"
                        y3="1.66694"
                        yFract="0.31688638"
                        z3="8.57816"
                        zFract="0.30463371"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.03734"
                        xFract="0.38669279"
                        y3="4.05244"
                        yFract="0.77037148"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.51881"
                        xFract="0.22002674"
                        y3="4.92917"
                        yFract="0.93703843"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="6.98282"
                        xFract="0.38070883"
                        y3="4.08392"
                        yFract="0.77635585"
                        z3="8.87342"
                        zFract="0.31511919"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.50671"
                        xFract="0.46473925"
                        y3="4.95525"
                        yFract="0.94199625"
                        z3="10.64523"
                        zFract="0.37804096"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.48611"
                        xFract="0.21643821"
                        y3="4.94804"
                        yFract="0.94062563"
                        z3="10.52288"
                        zFract="0.37369598"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="6.99018"
                        xFract="0.46473987"
                        y3="2.32853"
                        yFract="0.44265507"
                        z3="10.64523"
                        zFract="0.37804096"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.55588"
                        xFract="0.47002618"
                        y3="4.92917"
                        yFract="0.93703843"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.64404"
                        xFract="0.18092889"
                        y3="2.50465"
                        yFract="0.4761356"
                        z3="10.51281"
                        zFract="0.37333837"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.03734"
                        xFract="0.47002626"
                        y3="2.29898"
                        yFract="0.4370376"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.13672"
                        xFract="0.34475751"
                        y3="1.64285"
                        yFract="0.31230686"
                        z3="8.77734"
                        zFract="0.31170713"/>
                  <atom elementType="O"
                        id="a41"
                        x3="7.03734"
                        xFract="0.55335925"
                        y3="0.54553"
                        yFract="0.10370561"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="O"
                        id="a42"
                        x3="6.92809"
                        xFract="0.54136834"
                        y3="0.60861"
                        yFract="0.11569716"
                        z3="8.67889"
                        zFract="0.3082109"/>
                  <atom elementType="O"
                        id="a43"
                        x3="10.18723"
                        xFract="0.73240791"
                        y3="2.23385"
                        yFract="0.42465634"
                        z3="6.3590"
                        zFract="0.22582532"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.05607"
                        xFract="0.55541478"
                        y3="0.53472"
                        yFract="0.10165062"
                        z3="11.37886"
                        zFract="0.40409415"/>
                  <atom elementType="O"
                        id="a45"
                        x3="0.89616"
                        xFract="0.04600268"
                        y3="0.58423"
                        yFract="0.1110625"
                        z3="11.17252"
                        zFract="0.39676646"/>
                  <atom elementType="O"
                        id="a46"
                        x3="6.92766"
                        xFract="0.3746546"
                        y3="4.11577"
                        yFract="0.78241056"
                        z3="6.93811"
                        zFract="0.24639109"/>
                  <atom elementType="O"
                        id="a47"
                        x3="0.96319"
                        xFract="0.05335954"
                        y3="0.54553"
                        yFract="0.10370561"
                        z3="5.0997"
                        zFract="0.18110417"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
               </bondArray>
               <formula concise="Cu40O7">
                  <atomArray count="40 7" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2653.8358000000007</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.7O">
                  <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/rA:47CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOO3O4O1O0O3O1/rB:;;;;;;s5s6s7;s4s6;s4s5;s4;;;s8;;;;;;;s14;;;;s22;s24s25;;s22s25;;s22s23s24s26;;;;s33;s33;s33;;s26s30;;s22s25s38;s12s39;s11s12s40;s13s14s15s17;s36;;s13s25s33;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
