<?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">2022-08-04T00:56:57.000</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="2.53056788"
                        xFract="0.1398349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.64179811"
                        xFract="0.72316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.60472139"
                        xFract="0.6398349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.12325974"
                        xFract="0.72316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.16033649"
                        xFract="0.97316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.64179811"
                        xFract="0.72316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="14.67887487"
                        xFract="0.97316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.16033652"
                        xFract="0.8898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="10.12325977"
                        xFract="0.6398349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.64179814"
                        xFract="0.8898349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.60472139"
                        xFract="0.6398349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="7.08618304"
                        xFract="0.55650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.60472142"
                        xFract="0.55650157"
                        y3="3.19419526"
                        yFract="0.6072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.64179817"
                        xFract="0.80650157"
                        y3="3.19419526"
                        yFract="0.6072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.1232598"
                        xFract="0.80650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.64179814"
                        xFract="0.8898349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.12325974"
                        xFract="0.72316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.12325977"
                        xFract="0.6398349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.67887487"
                        xFract="0.97316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.16033652"
                        xFract="0.8898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.16033649"
                        xFract="0.97316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.04910629"
                        xFract="0.30650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="1.01202954"
                        xFract="0.05650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.53056791"
                        xFract="0.05650157"
                        y3="3.19419526"
                        yFract="0.6072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.56764467"
                        xFract="0.30650157"
                        y3="3.19419526"
                        yFract="0.6072186"
                        z3="7.57946638"
                        zFract="0.26916739"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.04910626"
                        xFract="0.1398349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.56764464"
                        xFract="0.3898349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.04910623"
                        xFract="0.22316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.04910626"
                        xFract="0.1398349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.53056788"
                        xFract="0.1398349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.08618301"
                        xFract="0.3898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="2.61994059"
                        zFract="0.09304119"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.56764461"
                        xFract="0.22316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.08618301"
                        xFract="0.3898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.60472136"
                        xFract="0.47316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.56764461"
                        xFract="0.22316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.08618298"
                        xFract="0.47316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.60472136"
                        xFract="0.47316823"
                        y3="4.94765238"
                        yFract="0.94055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.04910623"
                        xFract="0.22316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="12.53899188"
                        zFract="0.44529358"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.08618298"
                        xFract="0.47316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="5.09970348"
                        zFract="0.18110429"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.56764464"
                        xFract="0.3898349"
                        y3="1.4407382"
                        yFract="0.27388527"
                        z3="10.05922899"
                        zFract="0.35723048"/>
                  <atom elementType="O"
                        id="a41"
                        x3="13.16033652"
                        xFract="0.8898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="8.19940696"
                        zFract="0.29118316"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.08618304"
                        xFract="0.55650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a43"
                        x3="10.12325974"
                        xFract="0.72316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.08618304"
                        xFract="0.55650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a45"
                        x3="13.16033652"
                        xFract="0.8898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.08618304"
                        xFract="0.55650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="13.15893246"
                        zFract="0.46730935"/>
                  <atom elementType="O"
                        id="a47"
                        x3="7.08618301"
                        xFract="0.3898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="11.91905101"
                        zFract="0.4232778"/>
                  <atom elementType="O"
                        id="a48"
                        x3="4.04910623"
                        xFract="0.22316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="6.95952551"
                        zFract="0.24715161"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.08618301"
                        xFract="0.3898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="4.4797629"
                        zFract="0.15908852"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.01202954"
                        xFract="0.05650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="2.00000001"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a51"
                        x3="4.04910623"
                        xFract="0.22316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="3.23988146"
                        zFract="0.11505697"/>
                  <atom elementType="O"
                        id="a52"
                        x3="1.01202954"
                        xFract="0.05650157"
                        y3="0.56400964"
                        yFract="0.1072186"
                        z3="5.71964407"
                        zFract="0.20312006"/>
                  <atom elementType="O"
                        id="a53"
                        x3="10.12325974"
                        xFract="0.72316823"
                        y3="2.31746676"
                        yFract="0.44055194"
                        z3="10.67916985"
                        zFract="0.37924626"/>
                  <atom elementType="O"
                        id="a54"
                        x3="13.16033652"
                        xFract="0.8898349"
                        y3="4.07092382"
                        yFract="0.77388527"
                        z3="11.91905101"
                        zFract="0.4232778"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
               </bondArray>
               <formula concise="Cu40O14">
                  <atomArray count="40 14" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2765.831600000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.14O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO4OO4O1O4O4O4O1O4O1O4O4/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s8s14;s12s39;s3s16s17s18;s3s27;s2s19s20s21;s36;s33s34s35s36;s22s24s25s28;s31s32s37s39;s1;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">524.0000</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 14</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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               </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">-228.20748202</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-228.20736320</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-228.20742261</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.7319</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9199703E-03</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="2.53057"
                        xFract="0.13983499"
                        y3="1.44074"
                        yFract="0.27388561"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="11.6418"
                        xFract="0.7231685"
                        y3="4.94765"
                        yFract="0.94055149"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="8.60472"
                        xFract="0.6398347"
                        y3="1.44074"
                        yFract="0.27388561"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.7931"
                        xFract="0.79668653"
                        y3="1.93073"
                        yFract="0.36703303"
                        z3="11.59286"
                        zFract="0.41169387"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="13.27646"
                        xFract="0.99851808"
                        y3="1.9852"
                        yFract="0.37738781"
                        z3="11.37249"
                        zFract="0.40386794"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.69939"
                        xFract="0.72948929"
                        y3="4.9144"
                        yFract="0.93423064"
                        z3="11.6351"
                        zFract="0.41319393"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="15.02469"
                        xFract="0.99851824"
                        y3="5.01322"
                        yFract="0.95301639"
                        z3="11.37249"
                        zFract="0.40386794"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="13.17466"
                        xFract="0.89140717"
                        y3="4.06265"
                        yFract="0.77231241"
                        z3="9.48186"
                        zFract="0.33672654"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.91097"
                        xFract="0.61230819"
                        y3="4.28243"
                        yFract="0.81409273"
                        z3="9.40742"
                        zFract="0.33408298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="11.70403"
                        xFract="0.89666507"
                        y3="1.40481"
                        yFract="0.2670553"
                        z3="9.32188"
                        zFract="0.33104522"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.31541"
                        xFract="0.61230862"
                        y3="1.51883"
                        yFract="0.28873057"
                        z3="9.40742"
                        zFract="0.33408298"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="6.95611"
                        xFract="0.54222532"
                        y3="0.63911"
                        yFract="0.12149523"
                        z3="7.61864"
                        zFract="0.27055855"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.61436"
                        xFract="0.55755947"
                        y3="3.18863"
                        yFract="0.60616064"
                        z3="7.30129"
                        zFract="0.25928859"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.29982"
                        xFract="0.78278517"
                        y3="3.1009"
                        yFract="0.58948311"
                        z3="7.2041"
                        zFract="0.25583711"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="10.03307"
                        xFract="0.78278539"
                        y3="0.90682"
                        yFract="0.17238707"
                        z3="7.2041"
                        zFract="0.25583711"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="11.6418"
                        xFract="0.88983497"
                        y3="1.44074"
                        yFract="0.27388561"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.12326"
                        xFract="0.7231681"
                        y3="2.31747"
                        yFract="0.44055256"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="10.12326"
                        xFract="0.6398351"
                        y3="4.07092"
                        yFract="0.77388454"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="14.67887"
                        xFract="0.97316794"
                        y3="4.94765"
                        yFract="0.94055149"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="13.16034"
                        xFract="0.88983537"
                        y3="4.07092"
                        yFract="0.77388454"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="13.16034"
                        xFract="0.97316836"
                        y3="2.31747"
                        yFract="0.44055256"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="4.11825"
                        xFract="0.32430688"
                        y3="0.30912"
                        yFract="0.05876391"
                        z3="7.48377"
                        zFract="0.26576895"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="0.9405"
                        xFract="0.04865074"
                        y3="0.60531"
                        yFract="0.11506983"
                        z3="7.58863"
                        zFract="0.26949282"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="2.51367"
                        xFract="0.05464701"
                        y3="3.20395"
                        yFract="0.60907298"
                        z3="7.39897"
                        zFract="0.26275747"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="5.82296"
                        xFract="0.32430708"
                        y3="3.26176"
                        yFract="0.6200627"
                        z3="7.48377"
                        zFract="0.26576895"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.15962"
                        xFract="0.14069032"
                        y3="4.24434"
                        yFract="0.8068518"
                        z3="9.33148"
                        zFract="0.33138614"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.56764"
                        xFract="0.38983443"
                        y3="1.44074"
                        yFract="0.27388561"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="4.04911"
                        xFract="0.22316839"
                        y3="2.31747"
                        yFract="0.44055256"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.04911"
                        xFract="0.13983539"
                        y3="4.07092"
                        yFract="0.77388454"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="2.43564"
                        xFract="0.14069027"
                        y3="1.25832"
                        yFract="0.23920745"
                        z3="9.33148"
                        zFract="0.33138614"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.08618"
                        xFract="0.38983483"
                        y3="4.07092"
                        yFract="0.77388454"
                        z3="2.61994"
                        zFract="0.09304117"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.56764"
                        xFract="0.22316796"
                        y3="4.94765"
                        yFract="0.94055149"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.15878"
                        xFract="0.39780275"
                        y3="4.02901"
                        yFract="0.76591743"
                        z3="9.36867"
                        zFract="0.33270686"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.61429"
                        xFract="0.46957513"
                        y3="5.03983"
                        yFract="0.95807497"
                        z3="11.60888"
                        zFract="0.41226279"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.33435"
                        xFract="0.19756283"
                        y3="5.08235"
                        yFract="0.96615805"
                        z3="11.37023"
                        zFract="0.40378768"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.01114"
                        xFract="0.46957526"
                        y3="2.26309"
                        yFract="0.43021488"
                        z3="11.60888"
                        zFract="0.41226279"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.60472"
                        xFract="0.47316823"
                        y3="4.94765"
                        yFract="0.94055149"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="3.92629"
                        xFract="0.2096888"
                        y3="2.38837"
                        yFract="0.45403069"
                        z3="10.90577"
                        zFract="0.38729345"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.08618"
                        xFract="0.47316783"
                        y3="2.31747"
                        yFract="0.44055256"
                        z3="5.0997"
                        zFract="0.18110417"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.69692"
                        xFract="0.40402352"
                        y3="1.3661"
                        yFract="0.2596965"
                        z3="9.52148"
                        zFract="0.33813356"/>
                  <atom elementType="O"
                        id="a41"
                        x3="12.99696"
                        xFract="0.87190353"
                        y3="4.16525"
                        yFract="0.79181674"
                        z3="7.62221"
                        zFract="0.27068533"/>
                  <atom elementType="O"
                        id="a42"
                        x3="7.08618"
                        xFract="0.5565013"
                        y3="0.56401"
                        yFract="0.10721867"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a43"
                        x3="10.12326"
                        xFract="0.7231681"
                        y3="2.31747"
                        yFract="0.44055256"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a44"
                        x3="7.08618"
                        xFract="0.5565013"
                        y3="0.56401"
                        yFract="0.10721867"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a45"
                        x3="13.16034"
                        xFract="0.88983537"
                        y3="4.07092"
                        yFract="0.77388454"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="O"
                        id="a46"
                        x3="7.14302"
                        xFract="0.56273992"
                        y3="0.53119"
                        yFract="0.10097957"
                        z3="12.22127"
                        zFract="0.43401042"/>
                  <atom elementType="O"
                        id="a47"
                        x3="7.0083"
                        xFract="0.38128686"
                        y3="4.11589"
                        yFract="0.78243337"
                        z3="11.36263"
                        zFract="0.40351778"/>
                  <atom elementType="O"
                        id="a48"
                        x3="4.13203"
                        xFract="0.23226953"
                        y3="2.26959"
                        yFract="0.43145054"
                        z3="6.9591"
                        zFract="0.2471365"/>
                  <atom elementType="O"
                        id="a49"
                        x3="7.08618"
                        xFract="0.38983483"
                        y3="4.07092"
                        yFract="0.77388454"
                        z3="4.47976"
                        zFract="0.15908842"/>
                  <atom elementType="O"
                        id="a50"
                        x3="1.01203"
                        xFract="0.05650159"
                        y3="0.56401"
                        yFract="0.10721867"
                        z3="2.0000"
                        zFract="0.07102542"/>
                  <atom elementType="O"
                        id="a51"
                        x3="4.04911"
                        xFract="0.22316839"
                        y3="2.31747"
                        yFract="0.44055256"
                        z3="3.23988"
                        zFract="0.11505692"/>
                  <atom elementType="O"
                        id="a52"
                        x3="1.01203"
                        xFract="0.05650159"
                        y3="0.56401"
                        yFract="0.10721867"
                        z3="5.71964"
                        zFract="0.20311992"/>
                  <atom elementType="O"
                        id="a53"
                        x3="10.0035"
                        xFract="0.71002404"
                        y3="2.38661"
                        yFract="0.45369612"
                        z3="9.93462"
                        zFract="0.35280528"/>
                  <atom elementType="O"
                        id="a54"
                        x3="13.31271"
                        xFract="0.90655865"
                        y3="3.98295"
                        yFract="0.75716139"
                        z3="11.36553"
                        zFract="0.40362077"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a45" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a53" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a54" order="S"/>
                  <bond atomRefs2="a6 a54" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a54" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a53" order="S"/>
                  <bond atomRefs2="a10 a53" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a53" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a45" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a38" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a51" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
               </bondArray>
               <formula concise="Cu40O14">
                  <atomArray count="40 14" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2765.831600000002</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/40Cu.14O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54/rA:54CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO4OO4O1O4O4O4O1O4O1O4O4/rB:;;;s4;;;;;s4s5;;s11;;s13;s13s14;;s14s15;;;;;;;;;s25;;;;s22s23;;;s13s25;s9;s26;s11;;s26s30;;s11s12s36s38;s8s14;s12s39;s3s16s17s18;s3s27;s2s19s20s21;s36;s33s34s35s36;s22s24s25s28;s31s32s37s39;s1;s1s27s28s29;s23;s4s9s10s11;s5s6s7s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
