<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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">2019-01-29T02:47:39.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.900280737</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.90028073720212</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="2.22507023"
                        xFract="0.16666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="4.45014032"
                        xFract="0.33333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="4.45014037"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="6.6752106"
                        xFract="0.66666667"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="8.90028069"
                        xFract="0.83333333"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="2.22507018"
                        xFract="0.0000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="4.45014041"
                        xFract="0.16666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.67521051"
                        xFract="0.33333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.67521055"
                        xFract="0.5000"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="8.90028078"
                        xFract="0.66666667"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="11.12535088"
                        xFract="0.83333333"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="1.48338015"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="1.48338011"
                        xFract="0.0000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="3.70845029"
                        xFract="0.33333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="5.93352052"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.93352048"
                        xFract="0.5000"
                        y3="2.56928971"
                        yFract="0.33333333"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="8.15859066"
                        xFract="0.83333333"
                        y3="1.2846449"
                        yFract="0.16666667"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="3.70845034"
                        xFract="0.16666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="3.70845029"
                        xFract="0.0000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="5.93352048"
                        xFract="0.33333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.15859071"
                        xFract="0.66666667"
                        y3="3.85393461"
                        yFract="0.5000"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.15859066"
                        xFract="0.5000"
                        y3="6.42322432"
                        yFract="0.83333333"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.38366085"
                        xFract="0.83333333"
                        y3="5.13857951"
                        yFract="0.66666667"
                        z3="2.0978162"
                        zFract="0.10489081"/>
                  <atom elementType="Os"
                        id="a25"
                        x3="0.74462534"
                        xFract="0.00030293"
                        y3="1.28505904"
                        yFract="0.1667204"
                        z3="4.1501572"
                        zFract="0.20750786"/>
                  <atom elementType="Os"
                        id="a26"
                        x3="2.96719958"
                        xFract="0.33294313"
                        y3="0.00677622"
                        yFract="0.00087913"
                        z3="4.1483714"
                        zFract="0.20741857"/>
                  <atom elementType="Os"
                        id="a27"
                        x3="2.98564114"
                        xFract="0.16875784"
                        y3="2.56975542"
                        yFract="0.33339375"
                        z3="4.1647598"
                        zFract="0.20823799"/>
                  <atom elementType="Os"
                        id="a28"
                        x3="5.1822699"
                        xFract="0.49789974"
                        y3="1.3004626"
                        yFract="0.16871882"
                        z3="4.1672824"
                        zFract="0.20836412"/>
                  <atom elementType="Os"
                        id="a29"
                        x3="7.41312922"
                        xFract="0.83272354"
                        y3="0.00286818"
                        yFract="0.00037211"
                        z3="4.150848"
                        zFract="0.2075424"/>
                  <atom elementType="Os"
                        id="a30"
                        x3="7.40891993"
                        xFract="0.66589836"
                        y3="2.5673108"
                        yFract="0.33307659"
                        z3="4.149461"
                        zFract="0.20747305"/>
                  <atom elementType="Os"
                        id="a31"
                        x3="2.98415101"
                        xFract="0.00240908"
                        y3="5.13156342"
                        yFract="0.66575642"
                        z3="4.1806956"
                        zFract="0.20903478"/>
                  <atom elementType="Os"
                        id="a32"
                        x3="5.17679204"
                        xFract="0.33131299"
                        y3="3.85903244"
                        yFract="0.50066138"
                        z3="4.1907528"
                        zFract="0.20953764"/>
                  <atom elementType="Os"
                        id="a33"
                        x3="5.18097473"
                        xFract="0.16635"
                        y3="6.40930337"
                        yFract="0.83152726"
                        z3="4.1810216"
                        zFract="0.20905108"/>
                  <atom elementType="Os"
                        id="a34"
                        x3="7.40963578"
                        xFract="0.49937386"
                        y3="5.13564882"
                        yFract="0.66628645"
                        z3="4.154485"
                        zFract="0.20772425"/>
                  <atom elementType="Os"
                        id="a35"
                        x3="9.64422396"
                        xFract="0.83365056"
                        y3="3.85294692"
                        yFract="0.49987186"
                        z3="4.1498806"
                        zFract="0.20749403"/>
                  <atom elementType="Os"
                        id="a36"
                        x3="9.64227943"
                        xFract="0.66678381"
                        y3="6.42195306"
                        yFract="0.8331684"
                        z3="4.1468828"
                        zFract="0.20734414"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.89659869"
                        xFract="0.99746251"
                        y3="0.03273979"
                        yFract="0.00424758"
                        z3="6.2064222"
                        zFract="0.31032111"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.2157839"
                        xFract="0.16637075"
                        y3="1.27312232"
                        yFract="0.16517176"
                        z3="6.2043564"
                        zFract="0.31021782"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="4.44844891"
                        xFract="0.33598119"
                        y3="2.52554139"
                        yFract="0.32765753"
                        z3="6.301715"
                        zFract="0.31508575"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.89801855"
                        xFract="0.50148392"
                        y3="7.68107528"
                        yFract="0.99652382"
                        z3="6.1985254"
                        zFract="0.30992627"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.68421323"
                        xFract="0.66786718"
                        y3="1.28173117"
                        yFract="0.16628865"
                        z3="6.206328"
                        zFract="0.3103164"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="8.90071836"
                        xFract="0.83369179"
                        y3="2.56452186"
                        yFract="0.33271476"
                        z3="6.2087402"
                        zFract="0.31043701"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="11.09165433"
                        xFract="0.99710708"
                        y3="3.84016689"
                        yFract="0.49821381"
                        z3="6.1911442"
                        zFract="0.30955721"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="4.44957658"
                        xFract="0.161268"
                        y3="5.2208274"
                        yFract="0.67733731"
                        z3="6.2981002"
                        zFract="0.31490501"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="6.69662685"
                        xFract="0.33518268"
                        y3="6.43180943"
                        yFract="0.83444714"
                        z3="6.1952492"
                        zFract="0.30976246"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.71279444"
                        xFract="0.50479702"
                        y3="3.8450822"
                        yFract="0.49885151"
                        z3="6.1937546"
                        zFract="0.30968773"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.90365261"
                        xFract="0.66736499"
                        y3="5.13365456"
                        yFract="0.66602772"
                        z3="6.208511"
                        zFract="0.31042555"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.10547148"
                        xFract="0.83001444"
                        y3="6.43995533"
                        yFract="0.83550397"
                        z3="6.1951736"
                        zFract="0.30975868"/>
                  <atom elementType="C"
                        id="a49"
                        x3="4.45236201"
                        xFract="0.29008223"
                        y3="3.23988544"
                        yFract="0.42033477"
                        z3="8.0998484"
                        zFract="0.40499242"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.46576842"
                        xFract="0.33347707"
                        y3="2.59414251"
                        yFract="0.33655767"
                        z3="9.0107602"
                        zFract="0.45053801"/>
                  <atom elementType="O"
                        id="a51"
                        x3="4.44638414"
                        xFract="0.20938398"
                        y3="4.47355457"
                        yFract="0.58038797"
                        z3="8.3051552"
                        zFract="0.41525776"/>
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               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
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                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
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                  <bond atomRefs2="a6 a11" order="S"/>
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                  <bond atomRefs2="a6 a22" order="S"/>
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                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
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                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="CHCu36OOs12">
                  <atomArray count="1 1 36 1 12" elementType="C H Cu O Os"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4598.4261000000015</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHO.36Cu.12Os/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:49,51;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;37;38;39;40;41;42;43;45;46;47;48;44;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.2,2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOsOsOsOsOsOsOsOsOsOsOsOsCuCuCuCuCuCuCuCuCuCuCuCuC3HO/rB:s1;s2;s2s3;s3s4;s5;s2s3;s3s7;s8;s3s5s6s8s9;s6s9s10;s11;s1s2;s2s7s13;s2s3s4s13s14;s4s5s15;s3s5s10s15s16;s5s6s16s17;s3s7s8s14s15s17;s8s19;s8s9s10s17s19s20;s6s10s11s17s18s21;s9s11s21s22;s11s12s22s23;s13s14;s13s15s25;s14s15s19s25s26;s15s16s17s26s27;s16s18s28;s17s18s22s28s29;s19s20s27;s17s19s21s27s28s30s31;s20s21s31s32;s21s22s23s30s32s33;s22s24s30s34;s23s24s34s35;s29;s25s26s27;s27s28s32s38;s36;s28s29s30s37s39;s30s35s37s41;s35s42;s31s32s33;s33s34s40s44;s30s32s34s39s41s42s44s45;s34s35s36s40s42s43s45s46;s36s40s43s47;s39;s49;s44s49;/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-02</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0170</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">503.0000</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="6">PAW_PBE Cu 22Jun2005|PAW_PBE Os 17Jan2003|PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Cu Os Cu C H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">63.55190 .20 63.55 12.01 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">11.00 8.00 11.00 4.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">24 12 12 1 1 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.900280737 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.450140369 7.707869219 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 20.000000000</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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-21.3352 -9.8083 -8.6031 -6.9711 -6.4908 -6.0472 -5.9022 -5.8495 -5.8347 -5.8163 -5.7869 -5.7285 -5.7079 -5.6519 -5.5777 -5.2714 -5.1637 -5.0540 -5.0217 -4.9594 -4.7992 -4.7722 -4.7385 -4.7083 -4.6841 -4.6706 -4.4250 -4.2731 -4.2524 -4.0160 -3.9548 -3.9194 -3.8949 -3.8711 -3.8445 -3.8142 -3.8004 -3.7127 -3.7029 -3.6663 -3.5691 -3.4959 -3.4746 -3.4131 -3.3979 -3.3849 -3.3724 -3.3515 -3.3402 -3.3223 -3.2943 -3.2707 -3.2543 -3.2220 -3.2116 -3.1723 -3.1549 -3.1354 -3.1122 -3.0820 -2.9442 -2.9310 -2.8881 -2.8802 -2.8757 -2.8649 -2.8612 -2.8124 -2.7769 -2.7544 -2.7389 -2.7324 -2.7235 -2.7231 -2.6978 -2.6888 -2.6814 -2.6552 -2.6479 -2.6355 -2.6274 -2.5858 -2.5340 -2.5156 -2.4894 -2.4628 -2.4498 -2.4335 -2.4043 -2.3854 -2.3781 -2.3366 -2.3106 -2.2998 -2.2889 -2.2774 -2.2656 -2.2492 -2.2343 -2.2057 -2.1815 -2.1688 -2.1498 -2.1349 -2.1336 -2.1212 -2.1139 -2.1097 -2.1012 -2.0938 -2.0894 -2.0872 -2.0841 -2.0780 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         <module dictRef="cc:finalization" id="finalization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
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                        x3="4.37234"
                        xFract="0.20523409"
                        y3="4.40928"
                        yFract="0.57204915"
                        z3="8.84077"
                        zFract="0.4420385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
               </bondArray>
               <formula concise="CHCu36OOs12">
                  <atomArray count="1 1 36 1 12" elementType="C H Cu O Os"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4598.4261000000015</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CHO.36Cu.12Os/c1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:49,51;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;37;38;39;40;41;42;43;45;46;47;48;44;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.2,2-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:51CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOsOsOsOsOsOsOsOsOsOsOsOsCuCuCuCuCuCuCuCuCuCuCuCuC3HO/rB:s1;s2;s2s3;s3s4;s5;s2s3;s3s7;s8;s3s5s6s8s9;s6s9s10;s11;s1s2;s2s7s13;s2s3s4s13s14;s4s5s15;s3s5s10s15s16;s5s6s16s17;s3s7s8s14s15s17;s8s19;s8s9s10s17s19s20;s6s10s11s17s18s21;s9s11s21s22;s11s12s22s23;;s13s15s25;s14s15s19s25s26;s26s27;s16s18s28;s17s18s22s28s29;s27;s17s19s21s27s28s30s31;s31s32;s30s32s33;s22s24s30s34;s23s24s34s35;;s25;s28s38;;s28s37s39;s37s41;s42;s31s33;s33s34s40s44;s34s39s41s42s44s45;s34s40s42s43s45;s40s47;s39;s49;s44s49;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
