<?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">2025-10-31T07:46:11.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.676200205</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.676200205380116</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.445450404</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="Ag"
                        id="a1"
                        x3="8.67620021"
                        xFract="0.88888889"
                        y3="1.66973549"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="2.89206671"
                        xFract="0.22222222"
                        y3="1.66973549"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.7841335"
                        xFract="0.55555556"
                        y3="1.66973549"
                        yFract="0.22222222"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="10.1222336"
                        xFract="0.88888889"
                        y3="4.1743388"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.3381001"
                        xFract="0.22222222"
                        y3="4.1743388"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="7.2301669"
                        xFract="0.55555556"
                        y3="4.1743388"
                        yFract="0.55555556"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="11.56826695"
                        xFract="0.88888889"
                        y3="6.67894204"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="5.78413346"
                        xFract="0.22222222"
                        y3="6.67894204"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="8.67620025"
                        xFract="0.55555556"
                        y3="6.67894204"
                        yFract="0.88888889"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="2.89206671"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="5.7841335"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="1.44603335"
                        xFract="0.0000"
                        y3="2.50460324"
                        yFract="0.33333333"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="4.33810006"
                        xFract="0.33333333"
                        y3="2.50460324"
                        yFract="0.33333333"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="7.23016685"
                        xFract="0.66666667"
                        y3="2.50460324"
                        yFract="0.33333333"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="2.89206675"
                        xFract="0.0000"
                        y3="5.00920655"
                        yFract="0.66666667"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a17"
                        x3="5.78413346"
                        xFract="0.33333333"
                        y3="5.00920655"
                        yFract="0.66666667"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a18"
                        x3="8.67620025"
                        xFract="0.66666667"
                        y3="5.00920655"
                        yFract="0.66666667"
                        z3="2.36136262"
                        zFract="0.11011019"/>
                  <atom elementType="Ag"
                        id="a19"
                        x3="1.42744403"
                        xFract="0.1138542"
                        y3="0.76144798"
                        yFract="0.1013398"
                        z3="4.73956185"
                        zFract="0.22100547"/>
                  <atom elementType="Ag"
                        id="a20"
                        x3="4.33326408"
                        xFract="0.44915329"
                        y3="0.75572877"
                        yFract="0.10057864"
                        z3="4.71234757"
                        zFract="0.21973647"/>
                  <atom elementType="Ag"
                        id="a21"
                        x3="7.23757997"
                        xFract="0.78405058"
                        y3="0.75344239"
                        yFract="0.10027435"
                        z3="4.75459318"
                        zFract="0.22170638"/>
                  <atom elementType="Ag"
                        id="a22"
                        x3="2.87160862"
                        xFract="0.11281586"
                        y3="3.2784182"
                        yFract="0.43631903"
                        z3="4.71997572"
                        zFract="0.22009217"/>
                  <atom elementType="Ag"
                        id="a23"
                        x3="5.77439564"
                        xFract="0.44778526"
                        y3="3.27240009"
                        yFract="0.43551809"
                        z3="4.70920174"
                        zFract="0.21958978"/>
                  <atom elementType="Ag"
                        id="a24"
                        x3="8.67943396"
                        xFract="0.78311806"
                        y3="3.26482031"
                        yFract="0.43450931"
                        z3="4.75167016"
                        zFract="0.22157008"/>
                  <atom elementType="Ag"
                        id="a25"
                        x3="4.31897394"
                        xFract="0.11217057"
                        y3="5.79502565"
                        yFract="0.77124998"
                        z3="4.77093096"
                        zFract="0.22246821"/>
                  <atom elementType="Ag"
                        id="a26"
                        x3="7.2183372"
                        xFract="0.4469492"
                        y3="5.78594423"
                        yFract="0.77004135"
                        z3="4.7575653"
                        zFract="0.22184497"/>
                  <atom elementType="Ag"
                        id="a27"
                        x3="10.12392208"
                        xFract="0.78223857"
                        y3="5.77996376"
                        yFract="0.76924542"
                        z3="4.81525828"
                        zFract="0.22453519"/>
                  <atom elementType="Ag"
                        id="a28"
                        x3="8.66076503"
                        xFract="0.89911273"
                        y3="1.489361"
                        yFract="0.19821649"
                        z3="7.19716264"
                        zFract="0.33560324"/>
                  <atom elementType="Ag"
                        id="a29"
                        x3="2.88937865"
                        xFract="0.23078451"
                        y3="1.5364088"
                        yFract="0.204478"
                        z3="7.04467262"
                        zFract="0.32849264"/>
                  <atom elementType="Ag"
                        id="a30"
                        x3="5.7708272"
                        xFract="0.56411341"
                        y3="1.51808419"
                        yFract="0.20203921"
                        z3="7.0442525"
                        zFract="0.32847305"/>
                  <atom elementType="Ag"
                        id="a31"
                        x3="10.10408759"
                        xFract="0.89868862"
                        y3="3.99564237"
                        yFract="0.53177316"
                        z3="7.19215191"
                        zFract="0.33536959"/>
                  <atom elementType="Ag"
                        id="a32"
                        x3="4.31268278"
                        xFract="0.22822144"
                        y3="4.04016072"
                        yFract="0.53769803"
                        z3="7.04540562"
                        zFract="0.32852682"/>
                  <atom elementType="Ag"
                        id="a33"
                        x3="7.20394764"
                        xFract="0.56245342"
                        y3="4.0252673"
                        yFract="0.53571589"
                        z3="7.05972218"
                        zFract="0.3291944"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="11.51199919"
                        xFract="0.89399871"
                        y3="6.50469499"
                        yFract="0.86569865"
                        z3="7.45991916"
                        zFract="0.34785556"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="5.74055147"
                        xFract="0.22546825"
                        y3="6.55467572"
                        yFract="0.8723505"
                        z3="7.19678284"
                        zFract="0.33558553"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="8.62504533"
                        xFract="0.55785679"
                        y3="6.55575711"
                        yFract="0.87249442"
                        z3="7.17955314"
                        zFract="0.33478211"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="1.66831539"
                        xFract="0.13805285"
                        y3="0.81500131"
                        yFract="0.10846712"
                        z3="9.22918683"
                        zFract="0.4303564"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="4.36620696"
                        xFract="0.44689916"
                        y3="0.84666172"
                        yFract="0.11268075"
                        z3="9.22964255"
                        zFract="0.43037765"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.04760559"
                        xFract="0.7454011"
                        y3="1.00520679"
                        yFract="0.13378124"
                        z3="9.2765504"
                        zFract="0.43256496"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="3.06361462"
                        xFract="0.1458724"
                        y3="3.11422124"
                        yFract="0.41446634"
                        z3="9.22954947"
                        zFract="0.43037331"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.74310397"
                        xFract="0.45151967"
                        y3="3.16208203"
                        yFract="0.42083605"
                        z3="9.25111931"
                        zFract="0.43137911"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="8.45746656"
                        xFract="0.76145752"
                        y3="3.20586786"
                        yFract="0.42666343"
                        z3="9.27325938"
                        zFract="0.4324115"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.54009475"
                        xFract="0.16566067"
                        y3="5.37418926"
                        yFract="0.71524159"
                        z3="9.27948285"
                        zFract="0.4327017"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.13344861"
                        xFract="0.45670878"
                        y3="5.49224962"
                        yFract="0.73095404"
                        z3="9.27427139"
                        zFract="0.43245869"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="9.71418726"
                        xFract="0.75415951"
                        y3="5.49224368"
                        yFract="0.73095325"
                        z3="9.31341062"
                        zFract="0.43428375"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a33" 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 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="Cu9Ag36">
                  <atomArray count="9 36" elementType="Cu Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4455.169199999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </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">495.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">-5</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 Ag 02Apr2005|PAW_PBE Cu 22Jun2005</array>
                  <array dictRef="cc:atomType" size="2">Ag Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">107.87 63.55</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.00 11.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">36 9</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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                  <atom elementType="Cu"
                        id="a39"
                        x3="7.04761"
                        xFract="0.74540139"
                        y3="1.00521"
                        yFract="0.13378167"
                        z3="9.27655"
                        zFract="0.43256494"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="3.06361"
                        xFract="0.14587195"
                        y3="3.11422"
                        yFract="0.41446617"
                        z3="9.22955"
                        zFract="0.43037333"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.7431"
                        xFract="0.45151935"
                        y3="3.16208"
                        yFract="0.42083578"
                        z3="9.25112"
                        zFract="0.43137914"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="8.45747"
                        xFract="0.76145777"
                        y3="3.20587"
                        yFract="0.42666372"
                        z3="9.27326"
                        zFract="0.43241153"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="4.54009"
                        xFract="0.16566007"
                        y3="5.37419"
                        yFract="0.71524169"
                        z3="9.27948"
                        zFract="0.43270157"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.13345"
                        xFract="0.45670892"
                        y3="5.49225"
                        yFract="0.73095409"
                        z3="9.27427"
                        zFract="0.43245863"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="9.71419"
                        xFract="0.75416007"
                        y3="5.49224"
                        yFract="0.73095276"
                        z3="9.31341"
                        zFract="0.43428372"/>
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               <bondArray>
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                  <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 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" 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 a33" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a29 a37" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a39" order="S"/>
                  <bond atomRefs2="a31 a42" order="S"/>
                  <bond atomRefs2="a31 a33" 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 a43" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a44" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a44" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a44" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
               </bondArray>
               <formula concise="Cu9Ag36">
                  <atomArray count="9 36" elementType="Cu Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4455.169199999998</scalar>
               </property>
               <formula convention="iupac:inchi" inline="">
                  <scalar dataType="xsd:integer" id="auxInfo"/>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
