<?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">2022-08-03T22:37:55.000</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">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.29989756"
                        xFract="0.43626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.33697431"
                        xFract="0.68626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.37405107"
                        xFract="0.93626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.33697431"
                        xFract="0.68626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.33697431"
                        xFract="0.68626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.37405107"
                        xFract="0.93626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="8.33697431"
                        xFract="0.68626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.37405107"
                        xFract="0.93626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.33697431"
                        xFract="0.68626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.37405107"
                        xFract="0.93626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="11.37405107"
                        xFract="0.93626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.33697431"
                        xFract="0.68626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.26282081"
                        xFract="0.18626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.26282081"
                        xFract="0.18626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.26282081"
                        xFract="0.18626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.29989756"
                        xFract="0.43626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.26282081"
                        xFract="0.18626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.29989756"
                        xFract="0.43626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.29989756"
                        xFract="0.43626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.29989756"
                        xFract="0.43626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.26282081"
                        xFract="0.18626635"
                        y3="4.2844779"
                        yFract="0.49876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.37405107"
                        xFract="0.93626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="3.5185384"
                        zFract="0.14307252"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.26282081"
                        xFract="0.18626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.29989756"
                        xFract="0.43626635"
                        y3="8.57955303"
                        yFract="0.99876635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="6.43201546"
                        yFract="0.74876635"
                        z3="6.5556151"
                        zFract="0.26656761"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="2.13694033"
                        yFract="0.24876635"
                        z3="9.5926918"
                        zFract="0.3900627"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="5.35824668"
                        yFract="0.62376635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="7.50578425"
                        yFract="0.87376635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.81843594"
                        xFract="0.56126635"
                        y3="1.06317154"
                        yFract="0.12376635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a52"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="1.06317154"
                        yFract="0.12376635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="3.21070911"
                        yFract="0.37376635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="7.50578425"
                        yFract="0.87376635"
                        z3="8.07415357"
                        zFract="0.32831516"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="5.35824668"
                        yFract="0.62376635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a56"
                        x3="0.74428243"
                        xFract="0.06126635"
                        y3="7.50578425"
                        yFract="0.87376635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="5.35824668"
                        yFract="0.62376635"
                        z3="5.03707687"
                        zFract="0.20482007"/>
                  <atom elementType="O"
                        id="a58"
                        x3="3.78135918"
                        xFract="0.31126635"
                        y3="7.50578425"
                        yFract="0.87376635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a59"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="7.50578425"
                        yFract="0.87376635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a60"
                        x3="9.85551269"
                        xFract="0.81126635"
                        y3="3.21070911"
                        yFract="0.37376635"
                        z3="1.99999993"
                        zFract="0.08132497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a7 a50" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a19 a60" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a56" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a42 a54" order="S"/>
                  <bond atomRefs2="a43 a54" order="S"/>
                  <bond atomRefs2="a44 a54" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
               </bondArray>
               <formula concise="Cu48O12">
                  <atomArray count="48 12" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3242.2008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.12O">
                  <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;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4O4OOO3O4OO3O4O3O3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s5s16s17s39;s7s26s35s46;s14s37;s18s21;s31s32s33;s3s42s43s44;s32s41;s8s28s41;s3s27s29s30;s2s25s27;s4s5s40;s18s19s20;/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">600.0000</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">48 12</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 4 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="7">1 2 3 4 5 6 7</array>
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0.612019 -0.653155 -0.043669 -0.028856 -0.019560 -0.131034 -0.270030 -0.212183 0.014596 0.041166 -0.049920 -0.012539 -0.001159 0.009255 -0.049397 -0.173665 -0.284958 0.049652 0.028183 -0.133925 0.407424 0.143912 -0.179457</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-233.51984439</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-233.51257320</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-233.51620879</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5152</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1058148E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.148307014</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.59015027</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.592691884</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.74428"
                        xFract="0.06126615"
                        y3="2.13694"
                        yFract="0.24876631"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="5.2999"
                        xFract="0.43626655"
                        y3="8.57955"
                        yFract="0.998766"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="3.80788"
                        xFract="0.31344944"
                        y3="6.6665"
                        yFract="0.77606326"
                        z3="6.08578"
                        zFract="0.24746295"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.33697"
                        xFract="0.68626599"
                        y3="8.57955"
                        yFract="0.998766"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.85551"
                        xFract="0.81126613"
                        y3="6.43202"
                        yFract="0.74876688"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="11.40752"
                        xFract="0.93902138"
                        y3="-0.12421"
                        yFract="-0.01445958"
                        z3="4.85584"
                        zFract="0.19745053"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="8.20961"
                        xFract="0.67578223"
                        y3="-0.00596"
                        yFract="-0.00069382"
                        z3="4.83769"
                        zFract="0.1967125"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="0.65978"
                        xFract="0.05431045"
                        y3="6.0202"
                        yFract="0.70082592"
                        z3="6.04201"
                        zFract="0.24568315"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="7.37458"
                        xFract="0.6070459"
                        y3="5.19676"
                        yFract="0.6049673"
                        z3="8.27884"
                        zFract="0.33663822"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.81844"
                        xFract="0.56126668"
                        y3="2.13694"
                        yFract="0.24876631"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="9.89149"
                        xFract="0.81422786"
                        y3="2.21798"
                        yFract="0.25820037"
                        z3="8.0932"
                        zFract="0.32908964"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.90552"
                        xFract="0.73306675"
                        y3="4.17039"
                        yFract="0.4854851"
                        z3="6.69036"
                        zFract="0.27204667"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="11.27521"
                        xFract="0.92813015"
                        y3="4.21103"
                        yFract="0.4902161"
                        z3="7.38024"
                        zFract="0.30009891"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="7.46082"
                        xFract="0.61414483"
                        y3="2.76758"
                        yFract="0.32218063"
                        z3="8.04867"
                        zFract="0.32727893"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.46118"
                        xFract="0.12027849"
                        y3="2.26615"
                        yFract="0.26380796"
                        z3="5.90215"
                        zFract="0.23999609"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.89258"
                        xFract="0.64968559"
                        y3="4.2613"
                        yFract="0.49606816"
                        z3="4.38962"
                        zFract="0.17849286"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="11.67647"
                        xFract="0.96116027"
                        y3="4.17605"
                        yFract="0.486144"
                        z3="4.67536"
                        zFract="0.19011176"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="9.85551"
                        xFract="0.81126613"
                        y3="2.13694"
                        yFract="0.24876631"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="8.33697"
                        xFract="0.68626599"
                        y3="4.28448"
                        yFract="0.49876659"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.37405"
                        xFract="0.93626626"
                        y3="4.28448"
                        yFract="0.49876659"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="10.99296"
                        xFract="0.90489646"
                        y3="2.17707"
                        yFract="0.25343794"
                        z3="5.96656"
                        zFract="0.24261517"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.70577"
                        xFract="0.88125613"
                        y3="8.42065"
                        yFract="0.98026807"
                        z3="7.58571"
                        zFract="0.30845383"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.19227"
                        xFract="0.67435487"
                        y3="8.06674"
                        yFract="0.93906855"
                        z3="7.5021"
                        zFract="0.30505404"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="9.66846"
                        xFract="0.79586892"
                        y3="6.09424"
                        yFract="0.7094451"
                        z3="8.28027"
                        zFract="0.33669637"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="2.26282"
                        xFract="0.18626628"
                        y3="8.57955"
                        yFract="0.998766"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="6.81844"
                        xFract="0.56126668"
                        y3="6.43202"
                        yFract="0.74876688"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="3.78136"
                        xFract="0.31126642"
                        y3="6.43202"
                        yFract="0.74876688"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="2.43842"
                        xFract="0.20072097"
                        y3="0.29622"
                        yFract="0.03448368"
                        z3="4.59403"
                        zFract="0.18680468"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="2.06072"
                        xFract="0.16963022"
                        y3="4.26577"
                        yFract="0.49658852"
                        z3="4.64403"
                        zFract="0.18883781"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="5.45193"
                        xFract="0.44878105"
                        y3="4.07588"
                        yFract="0.47448297"
                        z3="4.5746"
                        zFract="0.18601461"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="3.78136"
                        xFract="0.31126642"
                        y3="2.13694"
                        yFract="0.24876631"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.26282"
                        xFract="0.18626628"
                        y3="4.28448"
                        yFract="0.49876659"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="5.2999"
                        xFract="0.43626655"
                        y3="4.28448"
                        yFract="0.49876659"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="4.01826"
                        xFract="0.33076708"
                        y3="1.9636"
                        yFract="0.22858739"
                        z3="5.87147"
                        zFract="0.23874857"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="5.21574"
                        xFract="0.42933884"
                        y3="0.2906"
                        yFract="0.03382944"
                        z3="4.50287"
                        zFract="0.18309789"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="5.40176"
                        xFract="0.44465126"
                        y3="4.11811"
                        yFract="0.47939906"
                        z3="7.12646"
                        zFract="0.28977958"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.51098"
                        xFract="0.53595781"
                        y3="2.12593"
                        yFract="0.24748461"
                        z3="5.90961"
                        zFract="0.24029944"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="1.51227"
                        xFract="0.12448401"
                        y3="4.29175"
                        yFract="0.49961291"
                        z3="7.39599"
                        zFract="0.30073934"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="9.68795"
                        xFract="0.79747326"
                        y3="6.68728"
                        yFract="0.77848231"
                        z3="6.0232"
                        zFract="0.24491829"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="11.37405"
                        xFract="0.93626626"
                        y3="8.57955"
                        yFract="0.998766"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="0.74428"
                        xFract="0.06126615"
                        y3="6.43202"
                        yFract="0.74876688"
                        z3="3.51854"
                        zFract="0.14307259"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="3.54391"
                        xFract="0.29172048"
                        y3="5.45611"
                        yFract="0.63515885"
                        z3="8.12162"
                        zFract="0.33024526"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="2.54894"
                        xFract="0.20981854"
                        y3="0.55087"
                        yFract="0.0641281"
                        z3="7.33654"
                        zFract="0.29832196"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.20906"
                        xFract="0.42878897"
                        y3="0.17717"
                        yFract="0.02062478"
                        z3="7.55915"
                        zFract="0.30737383"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-0.03426"
                        xFract="-0.00282015"
                        y3="6.3439"
                        yFract="0.73850862"
                        z3="8.27135"
                        zFract="0.33633366"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="6.89198"
                        xFract="0.5673202"
                        y3="5.95524"
                        yFract="0.69326377"
                        z3="6.09249"
                        zFract="0.24773579"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="3.33866"
                        xFract="0.27482513"
                        y3="2.91009"
                        yFract="0.33877056"
                        z3="7.94709"
                        zFract="0.32314844"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="0.27048"
                        xFract="0.02226483"
                        y3="1.72628"
                        yFract="0.2009604"
                        z3="7.91217"
                        zFract="0.32172851"/>
                  <atom elementType="O"
                        id="a49"
                        x3="9.78518"
                        xFract="0.80547684"
                        y3="5.05857"
                        yFract="0.58888027"
                        z3="4.89135"
                        zFract="0.19889445"/>
                  <atom elementType="O"
                        id="a50"
                        x3="6.60881"
                        xFract="0.54401078"
                        y3="7.58772"
                        yFract="0.88330469"
                        z3="5.05653"
                        zFract="0.20561108"/>
                  <atom elementType="O"
                        id="a51"
                        x3="6.91137"
                        xFract="0.56891631"
                        y3="0.96666"
                        yFract="0.11253121"
                        z3="7.59729"
                        zFract="0.3089247"/>
                  <atom elementType="O"
                        id="a52"
                        x3="9.83378"
                        xFract="0.8094774"
                        y3="0.94458"
                        yFract="0.10996082"
                        z3="4.93497"
                        zFract="0.20066815"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.78136"
                        xFract="0.31126642"
                        y3="3.21071"
                        yFract="0.37376645"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a54"
                        x3="3.71332"
                        xFract="0.30566564"
                        y3="7.60808"
                        yFract="0.88567484"
                        z3="7.72001"
                        zFract="0.3139148"/>
                  <atom elementType="O"
                        id="a55"
                        x3="0.74428"
                        xFract="0.06126615"
                        y3="5.35825"
                        yFract="0.62376674"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a56"
                        x3="0.91815"
                        xFract="0.07557843"
                        y3="7.59424"
                        yFract="0.8840637"
                        z3="4.99125"
                        zFract="0.20295664"/>
                  <atom elementType="O"
                        id="a57"
                        x3="3.80367"
                        xFract="0.31310289"
                        y3="5.20094"
                        yFract="0.6054539"
                        z3="4.89338"
                        zFract="0.198977"/>
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                        id="a58"
                        x3="3.78136"
                        xFract="0.31126642"
                        y3="7.50578"
                        yFract="0.87376586"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a59"
                        x3="9.85551"
                        xFract="0.81126613"
                        y3="7.50578"
                        yFract="0.87376586"
                        z3="2.0000"
                        zFract="0.08132497"/>
                  <atom elementType="O"
                        id="a60"
                        x3="9.85551"
                        xFract="0.81126613"
                        y3="3.21071"
                        yFract="0.37376645"
                        z3="2.0000"
                        zFract="0.08132497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a58" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a42" order="S"/>
                  <bond atomRefs2="a3 a57" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a59" order="S"/>
                  <bond atomRefs2="a5 a39" order="S"/>
                  <bond atomRefs2="a5 a49" order="S"/>
                  <bond atomRefs2="a5 a59" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a52" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a8 a41" order="S"/>
                  <bond atomRefs2="a8 a45" order="S"/>
                  <bond atomRefs2="a8 a38" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a46" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a37" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a60" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a19 a60" order="S"/>
                  <bond atomRefs2="a20 a60" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a26 a46" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a58" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a57" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a55" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a42" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a47" order="S"/>
                  <bond atomRefs2="a39 a49" order="S"/>
                  <bond atomRefs2="a40 a59" order="S"/>
                  <bond atomRefs2="a41 a56" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a51" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
               </bondArray>
               <formula concise="Cu48O12">
                  <atomArray count="48 12" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3242.2008</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/48Cu.12O">
                  <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;55;56;57;58;59;60/rA:60CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OO3O4O3O1OOO4O3O3O3/rB:;;;;;;;;;;s9s11;s11s12;s9s11s12;s1;s10s12;;;s16;;s6s11s13s17;;s22;s9s12s13s22s23;;s16;s3;s15;s8s15;s10s16;s28;s29;s30;s15s28s31;s10s31s34;s9s14s30;s10s14s30s34s35s36;s8s15;s5s22s23s24;;s8;s3s36s38;s15s34;;s8;s9s16s26s36;s34s36s38s42s43;s15s43;s5s16s17s39;s26s46;s14s37s44;s6s7s18s21;s31s32s33;s3;s32s41;s8s41;s3s27s29s30;s2s25s27;s4s5s40;s18s19s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
