<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2019-05-23T16:57:40.000+02:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.752505</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.752505529942441</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.146391</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="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="2.91750164"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="5.83500336"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="1.45875099"
                        xFract="0.0000"
                        y3="2.52663064"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="4.37625262"
                        xFract="0.33333333"
                        y3="2.52663064"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="7.29375435"
                        xFract="0.66666667"
                        y3="2.52663064"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="2.91750201"
                        xFract="0.0000"
                        y3="5.05326136"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="5.83500365"
                        xFract="0.33333333"
                        y3="5.05326136"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="8.75250538"
                        xFract="0.66666667"
                        y3="5.05326136"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="1.45875087"
                        xFract="0.11111111"
                        y3="0.84221021"
                        yFract="0.11111111"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="4.37625251"
                        xFract="0.44444444"
                        y3="0.84221021"
                        yFract="0.11111111"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="7.29375424"
                        xFract="0.77777778"
                        y3="0.84221021"
                        yFract="0.11111111"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.91750186"
                        xFract="0.11111111"
                        y3="3.36884086"
                        yFract="0.44444444"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="5.8350035"
                        xFract="0.44444444"
                        y3="3.36884086"
                        yFract="0.44444444"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="8.75250522"
                        xFract="0.77777778"
                        y3="3.36884086"
                        yFract="0.44444444"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="4.37625289"
                        xFract="0.11111111"
                        y3="5.89547157"
                        yFract="0.77777778"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a17"
                        x3="7.29375453"
                        xFract="0.44444444"
                        y3="5.89547157"
                        yFract="0.77777778"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a18"
                        x3="10.21125625"
                        xFract="0.77777778"
                        y3="5.89547157"
                        yFract="0.77777778"
                        z3="2.38213026"
                        zFract="0.10756291"/>
                  <atom elementType="Ag"
                        id="a19"
                        x3="8.74066035"
                        xFract="0.88701449"
                        y3="1.69232019"
                        yFract="0.22326442"
                        z3="4.77824796"
                        zFract="0.21575741"/>
                  <atom elementType="Ag"
                        id="a20"
                        x3="2.91938187"
                        xFract="0.22250013"
                        y3="1.68346385"
                        yFract="0.22209602"
                        z3="4.75902645"
                        zFract="0.21488948"/>
                  <atom elementType="Ag"
                        id="a21"
                        x3="5.85035226"
                        xFract="0.5567898"
                        y3="1.6922945"
                        yFract="0.22326103"
                        z3="4.78466422"
                        zFract="0.21604713"/>
                  <atom elementType="Ag"
                        id="a22"
                        x3="10.20559808"
                        xFract="0.88836412"
                        y3="4.2092065"
                        yFract="0.5553122"
                        z3="4.76198498"
                        zFract="0.21502307"/>
                  <atom elementType="Ag"
                        id="a23"
                        x3="4.37962376"
                        xFract="0.22278689"
                        y3="4.20832958"
                        yFract="0.55519651"
                        z3="4.75955619"
                        zFract="0.2149134"/>
                  <atom elementType="Ag"
                        id="a24"
                        x3="7.29405926"
                        xFract="0.55669843"
                        y3="4.19425335"
                        yFract="0.55333946"
                        z3="4.78142752"
                        zFract="0.21590098"/>
                  <atom elementType="Ag"
                        id="a25"
                        x3="11.66932679"
                        xFract="0.88836756"
                        y3="6.74440667"
                        yFract="0.88977609"
                        z3="4.76183129"
                        zFract="0.21501613"/>
                  <atom elementType="Ag"
                        id="a26"
                        x3="5.83575608"
                        xFract="0.22222798"
                        y3="6.73889753"
                        yFract="0.88904928"
                        z3="4.75937459"
                        zFract="0.2149052"/>
                  <atom elementType="Ag"
                        id="a27"
                        x3="8.75198415"
                        xFract="0.55551202"
                        y3="6.73743885"
                        yFract="0.88885684"
                        z3="4.76318554"
                        zFract="0.21507728"/>
                  <atom elementType="Ag"
                        id="a28"
                        x3="4.38561958"
                        xFract="0.00207483"
                        y3="7.56466142"
                        yFract="0.99799066"
                        z3="7.12799156"
                        zFract="0.32185793"/>
                  <atom elementType="Ag"
                        id="a29"
                        x3="2.92035916"
                        xFract="0.3336076"
                        y3="0.00079149"
                        yFract="0.00010442"
                        z3="7.1367354"
                        zFract="0.32225275"/>
                  <atom elementType="Ag"
                        id="a30"
                        x3="10.20387804"
                        xFract="0.66672213"
                        y3="7.56627162"
                        yFract="0.99820309"
                        z3="7.13179809"
                        zFract="0.32202981"/>
                  <atom elementType="Ag"
                        id="a31"
                        x3="1.47928287"
                        xFract="0.00223036"
                        y3="2.52838114"
                        yFract="0.33356427"
                        z3="7.12569543"
                        zFract="0.32175425"/>
                  <atom elementType="Ag"
                        id="a32"
                        x3="4.36752992"
                        xFract="0.33216885"
                        y3="2.52917574"
                        yFract="0.3336691"
                        z3="7.13064448"
                        zFract="0.32197772"/>
                  <atom elementType="Ag"
                        id="a33"
                        x3="7.30248917"
                        xFract="0.66796403"
                        y3="2.52209211"
                        yFract="0.33273457"
                        z3="7.23894432"
                        zFract="0.3268679"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="11.67105627"
                        xFract="0.99997323"
                        y3="5.05548454"
                        yFract="0.66695997"
                        z3="7.13531316"
                        zFract="0.32218853"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="5.82886539"
                        xFract="0.33189695"
                        y3="5.06440479"
                        yFract="0.6681368"
                        z3="7.12329919"
                        zFract="0.32164605"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="8.76047992"
                        xFract="0.66689119"
                        y3="5.06366999"
                        yFract="0.66803986"
                        z3="7.13305356"
                        zFract="0.3220865"/>
                  <atom elementType="C"
                        id="a37"
                        x3="7.34814276"
                        xFract="0.67213645"
                        y3="2.53791346"
                        yFract="0.33482185"
                        z3="9.41671389"
                        zFract="0.42520309"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.25873263"
                        xFract="0.74205935"
                        y3="3.05508532"
                        yFract="0.4030513"
                        z3="9.74032581"
                        zFract="0.43981549"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.34846899"
                        xFract="0.74071711"
                        y3="1.49881063"
                        yFract="0.19773509"
                        z3="9.7661629"
                        zFract="0.44098214"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.45344423"
                        xFract="0.5349665"
                        y3="3.06771684"
                        yFract="0.40471775"
                        z3="9.76392456"
                        zFract="0.44088107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH3Ag36">
                  <atomArray count="1 3 36" elementType="C H Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3895.265899999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.36Ag/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40AgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgCHHH/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;s33;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-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">0.1000</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">403.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.10</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="3">PAW_PBE Ag 02Apr2005|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Ag C H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">107.868 12.011 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 4.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 1 3</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">8.752505000 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">4.376253000 7.579892000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 22.146391000</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                        y3="2.52209"
                        yFract="0.33273429"
                        z3="7.23894"
                        zFract="0.3268677"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="11.67106"
                        xFract="0.99997396"
                        y3="5.05548"
                        yFract="0.66695937"
                        z3="7.13531"
                        zFract="0.32218839"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="5.82887"
                        xFract="0.33189779"
                        y3="5.0644"
                        yFract="0.66813617"
                        z3="7.1233"
                        zFract="0.32164609"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="8.76048"
                        xFract="0.6668912"
                        y3="5.06367"
                        yFract="0.66803986"
                        z3="7.13305"
                        zFract="0.32208634"/>
                  <atom elementType="C"
                        id="a37"
                        x3="7.34814"
                        xFract="0.67213636"
                        y3="2.53791"
                        yFract="0.33482139"
                        z3="9.41671"
                        zFract="0.42520291"/>
                  <atom elementType="H"
                        id="a38"
                        x3="8.25873"
                        xFract="0.74205874"
                        y3="3.05509"
                        yFract="0.40305192"
                        z3="9.74033"
                        zFract="0.43981568"/>
                  <atom elementType="H"
                        id="a39"
                        x3="7.34847"
                        xFract="0.74071727"
                        y3="1.49881"
                        yFract="0.19773501"
                        z3="9.76616"
                        zFract="0.44098201"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.45344"
                        xFract="0.53496581"
                        y3="3.06772"
                        yFract="0.40471817"
                        z3="9.76392"
                        zFract="0.44088086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
               </bondArray>
               <formula concise="CH3Ag36">
                  <atomArray count="1 3 36" elementType="C H Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3895.265899999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/CH3.36Ag/h1H3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:37;1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/CRV:1.3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:40AgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgAgCHHH/rB:s1;s2;s1s2;s2s3s4;s3s5;s4s5;s5s6s7;s6s8;s1s2s4;s2s3s5s10;s3s6s11;s4s5s7s10s11;s5s6s8s11s12s13;s6s9s12s14;s7s8s13s14;s8s9s14s15s16;s9s15s17;s12s15;s10s11s13;s11s12s14s19s20;s15s18s19;s13s14s16s20s21;s14s15s17s19s21s22s23;s18s22;s16s17s23s24;s17s18s22s24s25s26;s26;s20;s25s27;s20s29;s20s21s23s29s31;s19s21s24s32;s22s25s30;s23s24s26s28s32s33;s22s24s27s30s33s34s35;s33;s37;s37;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
