<?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 Dec 16 2021 11:12:10) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-11-16T12:34:43.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.654987</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.654986990106467</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.422</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="Au"
                        id="a1"
                        x3="8.654987"
                        xFract="0.88888889"
                        y3="1.66565301"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="2.88499564"
                        xFract="0.22222222"
                        y3="1.66565301"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.76999136"
                        xFract="0.55555556"
                        y3="1.66565301"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="10.09748486"
                        xFract="0.88888889"
                        y3="4.16413259"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.3274935"
                        xFract="0.22222222"
                        y3="4.16413259"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="7.21248922"
                        xFract="0.55555556"
                        y3="4.16413259"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="11.53998268"
                        xFract="0.88888889"
                        y3="6.6626121"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="5.76999132"
                        xFract="0.22222222"
                        y3="6.6626121"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="8.65498696"
                        xFract="0.55555555"
                        y3="6.6626121"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="2.88499564"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.76999136"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="10.09748482"
                        xFract="1.0000"
                        y3="2.49847951"
                        yFract="0.33333333"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.32749346"
                        xFract="0.33333333"
                        y3="2.49847951"
                        yFract="0.33333333"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="7.21248918"
                        xFract="0.66666667"
                        y3="2.49847951"
                        yFract="0.33333333"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="11.53998268"
                        xFract="1.0000"
                        y3="4.99695909"
                        yFract="0.66666667"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a17"
                        x3="5.76999132"
                        xFract="0.33333333"
                        y3="4.99695909"
                        yFract="0.66666667"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a18"
                        x3="8.65498704"
                        xFract="0.66666667"
                        y3="4.99695909"
                        yFract="0.66666667"
                        z3="2.35558904"
                        zFract="0.10996121"/>
                  <atom elementType="Au"
                        id="a19"
                        x3="1.45939941"
                        xFract="0.11204259"
                        y3="0.84813721"
                        yFract="0.11315378"
                        z3="4.73555675"
                        zFract="0.22106044"/>
                  <atom elementType="Au"
                        id="a20"
                        x3="4.34126181"
                        xFract="0.44636283"
                        y3="0.82791564"
                        yFract="0.11045593"
                        z3="4.78787334"
                        zFract="0.22350263"/>
                  <atom elementType="Au"
                        id="a21"
                        x3="7.21416327"
                        xFract="0.77756768"
                        y3="0.8388757"
                        yFract="0.11191816"
                        z3="4.76428708"
                        zFract="0.2224016"/>
                  <atom elementType="Au"
                        id="a22"
                        x3="2.90275018"
                        xFract="0.11223715"
                        y3="3.34517744"
                        yFract="0.44629509"
                        z3="4.78402573"
                        zFract="0.22332302"/>
                  <atom elementType="Au"
                        id="a23"
                        x3="5.7899408"
                        xFract="0.44644191"
                        y3="3.33591578"
                        yFract="0.44505945"
                        z3="4.79943179"
                        zFract="0.22404219"/>
                  <atom elementType="Au"
                        id="a24"
                        x3="8.66057717"
                        xFract="0.77650369"
                        y3="3.3600882"
                        yFract="0.4482844"
                        z3="4.78289294"
                        zFract="0.22327014"/>
                  <atom elementType="Au"
                        id="a25"
                        x3="4.33620444"
                        xFract="0.1124965"
                        y3="5.82410518"
                        yFract="0.77701993"
                        z3="4.76831955"
                        zFract="0.22258984"/>
                  <atom elementType="Au"
                        id="a26"
                        x3="7.23424301"
                        xFract="0.44757868"
                        y3="5.82047941"
                        yFract="0.7765362"
                        z3="4.78354952"
                        zFract="0.22330079"/>
                  <atom elementType="Au"
                        id="a27"
                        x3="10.10545273"
                        xFract="0.77865606"
                        y3="5.83042016"
                        yFract="0.77786244"
                        z3="4.7941652"
                        zFract="0.22379634"/>
                  <atom elementType="Au"
                        id="a28"
                        x3="8.68686016"
                        xFract="0.8897795"
                        y3="1.70750791"
                        yFract="0.22780627"
                        z3="7.09694965"
                        zFract="0.33129258"/>
                  <atom elementType="Au"
                        id="a29"
                        x3="2.93134997"
                        xFract="0.22515207"
                        y3="1.70202005"
                        yFract="0.22707411"
                        z3="7.1983177"
                        zFract="0.33602454"/>
                  <atom elementType="Au"
                        id="a30"
                        x3="5.79794745"
                        xFract="0.55799602"
                        y3="1.67748973"
                        yFract="0.22380141"
                        z3="7.236442"
                        zFract="0.33780422"/>
                  <atom elementType="Au"
                        id="a31"
                        x3="10.18677758"
                        xFract="0.89824058"
                        y3="4.17860208"
                        yFract="0.557486"
                        z3="7.26024848"
                        zFract="0.33891553"/>
                  <atom elementType="Au"
                        id="a32"
                        x3="4.3870122"
                        xFract="0.23037885"
                        y3="4.14494696"
                        yFract="0.55299592"
                        z3="7.25991216"
                        zFract="0.33889983"/>
                  <atom elementType="Au"
                        id="a33"
                        x3="7.2421638"
                        xFract="0.55746554"
                        y3="4.18689818"
                        yFract="0.55859282"
                        z3="7.3926553"
                        zFract="0.34509641"/>
                  <atom elementType="Au"
                        id="a34"
                        x3="11.58195123"
                        xFract="0.89320651"
                        y3="6.67057885"
                        yFract="0.88995177"
                        z3="7.18125314"
                        zFract="0.33522795"/>
                  <atom elementType="Au"
                        id="a35"
                        x3="5.80917621"
                        xFract="0.22276107"
                        y3="6.72240449"
                        yFract="0.89686606"
                        z3="7.10482352"
                        zFract="0.33166014"/>
                  <atom elementType="Au"
                        id="a36"
                        x3="8.68023909"
                        xFract="0.55863287"
                        y3="6.66021835"
                        yFract="0.88856953"
                        z3="7.2320085"
                        zFract="0.33759726"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.68606022"
                        xFract="0.99548286"
                        y3="0.12153629"
                        yFract="0.0162147"
                        z3="9.24488239"
                        zFract="0.43156019"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.87805507"
                        xFract="0.32949915"
                        y3="0.04545631"
                        yFract="0.00606453"
                        z3="9.25266736"
                        zFract="0.4319236"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.1692125"
                        xFract="0.67782061"
                        y3="7.45246718"
                        yFract="0.99426699"
                        z3="9.2993339"
                        zFract="0.43410204"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.02958818"
                        xFract="0.99656056"
                        y3="2.4324393"
                        yFract="0.32452261"
                        z3="9.26834869"
                        zFract="0.43265562"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.34031643"
                        xFract="0.3512585"
                        y3="2.25197552"
                        yFract="0.30044613"
                        z3="9.3738424"
                        zFract="0.43758017"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.37017872"
                        xFract="0.69824696"
                        y3="2.29818955"
                        yFract="0.30661175"
                        z3="9.27655182"
                        zFract="0.43303855"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="3.08752454"
                        xFract="0.01070455"
                        y3="5.18727877"
                        yFract="0.69205807"
                        z3="9.38736975"
                        zFract="0.43821164"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.64368818"
                        xFract="0.29546384"
                        y3="5.34589252"
                        yFract="0.71321944"
                        z3="9.22661714"
                        zFract="0.43070755"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="8.90531506"
                        xFract="0.69189549"
                        y3="5.05233779"
                        yFract="0.67405499"
                        z3="9.3193579"
                        zFract="0.43503678"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.95284712"
                        xFract="0.27096254"
                        y3="4.51661668"
                        yFract="0.60258204"
                        z3="10.8897004"
                        zFract="0.50834191"/>
                  <atom elementType="C"
                        id="a47"
                        x3="4.26935981"
                        xFract="0.29098531"
                        y3="3.03262305"
                        yFract="0.40459581"
                        z3="11.14788391"
                        zFract="0.52039417"/>
                  <atom elementType="O"
                        id="a48"
                        x3="6.00633461"
                        xFract="0.37417755"
                        y3="4.79402699"
                        yFract="0.63959259"
                        z3="11.43802776"
                        zFract="0.53393837"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.82105871"
                        xFract="0.25898326"
                        y3="2.73588156"
                        yFract="0.3650062"
                        z3="12.21593385"
                        zFract="0.57025179"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
               </bondArray>
               <formula concise="C2Cu9Au36O2">
                  <atomArray count="2 9 36 2" elementType="C Cu Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7718.730000000004</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <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-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">515.0000</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="4">PAW_PBE Au 04Oct2007|PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Au Cu C O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">196.97 63.55 12.01 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.00 11.00 4.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 9 2 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points</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">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">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="10">1 2 3 4 5 6 7 8 9 10</array>
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                          dictRef="cc:force"
                          rows="3"
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         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="cc:energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-174.40468791</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-174.39800820</array>
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                            size="1"
                            units="nonsi:electronvolt">-174.40134805</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.5490</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2563238E-02</array>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.422</scalar>
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                  <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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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="1.66565"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.88935289"
                        z3="7.2350"
                        zFract="0.33773691"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.70628"
                        xFract="0.99698164"
                        y3="0.13409"
                        yFract="0.01788955"
                        z3="9.24133"
                        zFract="0.43139436"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.84265"
                        xFract="0.32561565"
                        y3="0.04235"
                        yFract="0.0056501"
                        z3="9.24209"
                        zFract="0.43142984"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="10.20811"
                        xFract="0.68292769"
                        y3="7.44328"
                        yFract="0.99304129"
                        z3="9.30191"
                        zFract="0.43422229"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.04739"
                        xFract="1.00034506"
                        y3="2.40654"
                        yFract="0.32106727"
                        z3="9.26712"
                        zFract="0.43259826"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.33497"
                        xFract="0.3545255"
                        y3="2.19374"
                        yFract="0.29267667"
                        z3="9.37023"
                        zFract="0.43741154"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.36791"
                        xFract="0.70018814"
                        y3="2.26516"
                        yFract="0.30220513"
                        z3="9.29108"
                        zFract="0.43371674"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="3.1069"
                        xFract="0.00848173"
                        y3="5.25416"
                        yFract="0.70098099"
                        z3="9.42101"
                        zFract="0.439782"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="5.64244"
                        xFract="0.29234332"
                        y3="5.39051"
                        yFract="0.71917206"
                        z3="9.23828"
                        zFract="0.43125198"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="8.94935"
                        xFract="0.69396465"
                        y3="5.09759"
                        yFract="0.68009229"
                        z3="9.33979"
                        zFract="0.43599057"/>
                  <atom elementType="C"
                        id="a46"
                        x3="4.90782"
                        xFract="0.26607139"
                        y3="4.51195"
                        yFract="0.60195944"
                        z3="10.86304"
                        zFract="0.50709738"/>
                  <atom elementType="C"
                        id="a47"
                        x3="4.23244"
                        xFract="0.28884108"
                        y3="3.00082"
                        yFract="0.40035282"
                        z3="11.1221"
                        zFract="0.51919055"/>
                  <atom elementType="O"
                        id="a48"
                        x3="5.93969"
                        xFract="0.36737175"
                        y3="4.78062"
                        yFract="0.6378039"
                        z3="11.4560"
                        zFract="0.53477733"/>
                  <atom elementType="O"
                        id="a49"
                        x3="3.80448"
                        xFract="0.25790636"
                        y3="2.72331"
                        yFract="0.36332897"
                        z3="12.20118"
                        zFract="0.56956307"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a41" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a34 a39" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a45" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a41 a47" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
               </bondArray>
               <formula concise="C2Cu9Au36O2">
                  <atomArray count="2 9 36 2" elementType="C Cu Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">7718.730000000004</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
