<?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">2025-11-16T12:45:05.000</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="1.42329377"
                        xFract="0.11190642"
                        y3="0.78353002"
                        yFract="0.10427866"
                        z3="4.7759299"
                        zFract="0.22270131"/>
                  <atom elementType="Ag"
                        id="a20"
                        x3="4.32714935"
                        xFract="0.44601744"
                        y3="0.79226211"
                        yFract="0.1054408"
                        z3="4.72885199"
                        zFract="0.22050607"/>
                  <atom elementType="Ag"
                        id="a21"
                        x3="7.22557961"
                        xFract="0.78205778"
                        y3="0.76260421"
                        yFract="0.10149368"
                        z3="4.77923378"
                        zFract="0.22285537"/>
                  <atom elementType="Ag"
                        id="a22"
                        x3="2.88532122"
                        xFract="0.11435578"
                        y3="3.27902779"
                        yFract="0.43640016"
                        z3="4.75990586"
                        zFract="0.22195411"/>
                  <atom elementType="Ag"
                        id="a23"
                        x3="5.75167232"
                        xFract="0.4448509"
                        y3="3.2771386"
                        yFract="0.43614873"
                        z3="4.71037266"
                        zFract="0.21964438"/>
                  <atom elementType="Ag"
                        id="a24"
                        x3="8.66444248"
                        xFract="0.78036659"
                        y3="3.28020235"
                        yFract="0.43655648"
                        z3="4.72171987"
                        zFract="0.2201735"/>
                  <atom elementType="Ag"
                        id="a25"
                        x3="4.32092331"
                        xFract="0.11263461"
                        y3="5.79142864"
                        yFract="0.77077126"
                        z3="4.78586965"
                        zFract="0.2231648"/>
                  <atom elementType="Ag"
                        id="a26"
                        x3="7.20883103"
                        xFract="0.44526206"
                        y3="5.79483277"
                        yFract="0.77122431"
                        z3="4.71504669"
                        zFract="0.21986233"/>
                  <atom elementType="Ag"
                        id="a27"
                        x3="10.115384"
                        xFract="0.78115534"
                        y3="5.78145375"
                        yFract="0.76944372"
                        z3="4.73300876"
                        zFract="0.2206999"/>
                  <atom elementType="Ag"
                        id="a28"
                        x3="8.62691934"
                        xFract="0.88995439"
                        y3="1.56836661"
                        yFract="0.20873121"
                        z3="7.25316572"
                        zFract="0.33821466"/>
                  <atom elementType="Ag"
                        id="a29"
                        x3="2.85429496"
                        xFract="0.22611313"
                        y3="1.54584178"
                        yFract="0.20573342"
                        z3="7.21301662"
                        zFract="0.33634251"/>
                  <atom elementType="Ag"
                        id="a30"
                        x3="5.74901272"
                        xFract="0.55935285"
                        y3="1.55184028"
                        yFract="0.20653175"
                        z3="7.1640663"
                        zFract="0.33405996"/>
                  <atom elementType="Ag"
                        id="a31"
                        x3="10.10607435"
                        xFract="0.89879124"
                        y3="3.99754141"
                        yFract="0.5320259"
                        z3="7.12711386"
                        zFract="0.33233687"/>
                  <atom elementType="Ag"
                        id="a32"
                        x3="4.30121319"
                        xFract="0.22595959"
                        y3="4.05428503"
                        yFract="0.53957781"
                        z3="7.23257165"
                        zFract="0.33725436"/>
                  <atom elementType="Ag"
                        id="a33"
                        x3="7.16109705"
                        xFract="0.55345117"
                        y3="4.0863303"
                        yFract="0.54384266"
                        z3="7.01724603"
                        zFract="0.32721374"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="11.51583976"
                        xFract="0.89134126"
                        y3="6.55128219"
                        yFract="0.87189886"
                        z3="7.23131924"
                        zFract="0.33719596"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="5.74128812"
                        xFract="0.22338698"
                        y3="6.58722818"
                        yFract="0.87668285"
                        z3="7.20384547"
                        zFract="0.33591486"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="8.63253198"
                        xFract="0.55438775"
                        y3="6.62085578"
                        yFract="0.88115829"
                        z3="7.05795036"
                        zFract="0.32911178"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.96153034"
                        xFract="0.47302501"
                        y3="3.21723354"
                        yFract="0.42817607"
                        z3="9.21888658"
                        zFract="0.4298761"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.43966183"
                        xFract="0.73828782"
                        y3="3.52321459"
                        yFract="0.46889856"
                        z3="9.25227972"
                        zFract="0.43143322"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.36755453"
                        xFract="0.46384699"
                        y3="5.79046266"
                        yFract="0.7706427"
                        z3="9.22765134"
                        zFract="0.4302848"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.83384942"
                        xFract="0.76181996"
                        y3="5.58438628"
                        yFract="0.74321635"
                        z3="9.12750988"
                        zFract="0.42561521"/>
                  <atom elementType="C"
                        id="a41"
                        x3="7.01551107"
                        xFract="0.46844302"
                        y3="5.11163811"
                        yFract="0.68029911"
                        z3="10.95562944"
                        zFract="0.51086031"/>
                  <atom elementType="C"
                        id="a42"
                        x3="6.1014162"
                        xFract="0.43930705"
                        y3="3.96622363"
                        yFract="0.52785787"
                        z3="11.00471121"
                        zFract="0.51314899"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.5166293"
                        xFract="0.49781674"
                        y3="5.53818327"
                        yFract="0.73706727"
                        z3="12.13521435"
                        zFract="0.56586428"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.11936917"
                        xFract="0.48618742"
                        y3="5.02486954"
                        yFract="0.66875123"
                        z3="12.87761017"
                        zFract="0.60048215"/>
                  <atom elementType="O"
                        id="a45"
                        x3="5.43691965"
                        xFract="0.38719117"
                        y3="3.59845946"
                        yFract="0.47891277"
                        z3="11.97553818"
                        zFract="0.55841859"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a16" 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 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" 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 a24" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" 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 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" 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 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
               </bondArray>
               <formula concise="C2HCu4O2Ag36">
                  <atomArray count="2 1 4 2 36" elementType="C H Cu O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.459399999996</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">461.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Ag 02Apr2005|PAW_PBE Cu 22Jun2005|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">Ag Cu C O H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">107.87 63.55 12.01 16.00 1.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">11.00 11.00 4.00 6.00 1.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">36 4 2 1 1 1</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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                        xFract="0.55859001"
                        y3="1.55961"
                        yFract="0.20756581"
                        z3="7.16552"
                        zFract="0.33412775"/>
                  <atom elementType="Ag"
                        id="a31"
                        x3="10.10617"
                        xFract="0.89842439"
                        y3="4.00322"
                        yFract="0.53278165"
                        z3="7.12069"
                        zFract="0.33203733"/>
                  <atom elementType="Ag"
                        id="a32"
                        x3="4.30047"
                        xFract="0.22546835"
                        y3="4.06038"
                        yFract="0.54038898"
                        z3="7.23491"
                        zFract="0.3373634"/>
                  <atom elementType="Ag"
                        id="a33"
                        x3="7.16223"
                        xFract="0.55309068"
                        y3="4.09371"
                        yFract="0.54482481"
                        z3="7.01311"
                        zFract="0.32702088"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="11.51464"
                        xFract="0.89071935"
                        y3="6.55855"
                        yFract="0.87286612"
                        z3="7.22432"
                        zFract="0.33686959"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="5.73967"
                        xFract="0.22284701"
                        y3="6.59254"
                        yFract="0.87738979"
                        z3="7.2099"
                        zFract="0.33619718"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="8.63163"
                        xFract="0.55385563"
                        y3="6.62729"
                        yFract="0.88201461"
                        z3="7.05953"
                        zFract="0.32918544"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.97194"
                        xFract="0.47313172"
                        y3="3.23366"
                        yFract="0.43036224"
                        z3="9.21925"
                        zFract="0.42989305"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.45805"
                        xFract="0.74088862"
                        y3="3.51598"
                        yFract="0.46793572"
                        z3="9.23456"
                        zFract="0.43060695"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.37378"
                        xFract="0.46524944"
                        y3="5.78017"
                        yFract="0.76927287"
                        z3="9.23209"
                        zFract="0.43049177"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="9.84004"
                        xFract="0.76221781"
                        y3="5.58913"
                        yFract="0.74384768"
                        z3="9.12442"
                        zFract="0.42547113"/>
                  <atom elementType="C"
                        id="a41"
                        x3="7.0069"
                        xFract="0.46676633"
                        y3="5.12192"
                        yFract="0.68166751"
                        z3="10.96475"
                        zFract="0.5112856"/>
                  <atom elementType="C"
                        id="a42"
                        x3="6.10534"
                        xFract="0.43997448"
                        y3="3.96299"
                        yFract="0.52742751"
                        z3="11.01188"
                        zFract="0.51348327"/>
                  <atom elementType="O"
                        id="a43"
                        x3="7.50754"
                        xFract="0.49682724"
                        y3="5.53731"
                        yFract="0.73695105"
                        z3="12.1466"
                        zFract="0.56639519"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.10964"
                        xFract="0.48582663"
                        y3="5.01344"
                        yFract="0.66723009"
                        z3="12.88192"
                        zFract="0.60068312"/>
                  <atom elementType="O"
                        id="a45"
                        x3="5.46147"
                        xFract="0.39099762"
                        y3="3.58378"
                        yFract="0.47695911"
                        z3="11.99254"
                        zFract="0.55921138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a16" 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 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a25" 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 a24" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a23" 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 a25" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a23" 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 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
                  <bond atomRefs2="a25 a35" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a33" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a31 a40" order="S"/>
                  <bond atomRefs2="a32 a37" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a39" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
               </bondArray>
               <formula concise="C2HCu4O2Ag36">
                  <atomArray count="2 1 4 2 36" elementType="C H Cu O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4193.459399999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
