<?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 Aug 22 2024 14:11:11) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-08-30T12:04:15.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.795399666</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.795399665832713</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">29.830590458</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">120.0</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="-1.46589993"
                        xFract="0.0000"
                        y3="2.53901316"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="-2.9317999"
                        xFract="0.0000"
                        y3="5.07802639"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="2.93179986"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="1.46589993"
                        xFract="0.33333333"
                        y3="2.53901316"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="-0.00000004"
                        xFract="0.33333333"
                        y3="5.07802639"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="5.86359981"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="4.39769988"
                        xFract="0.66666667"
                        y3="2.53901316"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="2.9317999"
                        xFract="0.66666667"
                        y3="5.07802639"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="0.00002929"
                        xFract="0.11111333"
                        y3="1.69265853"
                        yFract="0.22222"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="-1.46587068"
                        xFract="0.11111333"
                        y3="4.23167176"
                        yFract="0.55555334"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="-2.93177061"
                        xFract="0.11111333"
                        y3="6.77068492"
                        yFract="0.88888667"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.93182915"
                        xFract="0.44444666"
                        y3="1.69265853"
                        yFract="0.22222"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="1.46592917"
                        xFract="0.44444666"
                        y3="4.23167176"
                        yFract="0.55555334"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="0.00002924"
                        xFract="0.44444666"
                        y3="6.77068492"
                        yFract="0.88888667"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="5.8636291"
                        xFract="0.77778"
                        y3="1.69265853"
                        yFract="0.22222"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a17"
                        x3="4.39772912"
                        xFract="0.77778"
                        y3="4.23167176"
                        yFract="0.55555334"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a18"
                        x3="2.93182919"
                        xFract="0.77778"
                        y3="6.77068492"
                        yFract="0.88888667"
                        z3="2.39383866"
                        zFract="0.08024778"/>
                  <atom elementType="Ag"
                        id="a19"
                        x3="1.45604385"
                        xFract="0.21932724"
                        y3="0.8193066"
                        yFract="0.10756234"
                        z3="4.74562633"
                        zFract="0.1590859"/>
                  <atom elementType="Ag"
                        id="a20"
                        x3="-0.00288784"
                        xFract="0.22134588"
                        y3="3.37700252"
                        yFract="0.44334843"
                        z3="4.72272389"
                        zFract="0.15831815"/>
                  <atom elementType="Ag"
                        id="a21"
                        x3="-1.48578611"
                        xFract="0.21848445"
                        y3="5.90186642"
                        yFract="0.77482418"
                        z3="4.74939185"
                        zFract="0.15921213"/>
                  <atom elementType="Ag"
                        id="a22"
                        x3="4.39797095"
                        xFract="0.55498793"
                        y3="0.83722088"
                        yFract="0.10991421"
                        z3="4.71155144"
                        zFract="0.15794362"/>
                  <atom elementType="Ag"
                        id="a23"
                        x3="2.94196497"
                        xFract="0.55595453"
                        y3="3.37382249"
                        yFract="0.44293094"
                        z3="4.7184438"
                        zFract="0.15817467"/>
                  <atom elementType="Ag"
                        id="a24"
                        x3="1.46841643"
                        xFract="0.55538022"
                        y3="5.91733434"
                        yFract="0.77685488"
                        z3="4.71903534"
                        zFract="0.1581945"/>
                  <atom elementType="Ag"
                        id="a25"
                        x3="7.33774045"
                        xFract="0.88844527"
                        y3="0.82530623"
                        yFract="0.10835"
                        z3="4.73924915"
                        zFract="0.15887212"/>
                  <atom elementType="Ag"
                        id="a26"
                        x3="5.86369585"
                        xFract="0.8894543"
                        y3="3.39379802"
                        yFract="0.44555342"
                        z3="4.74501093"
                        zFract="0.15906527"/>
                  <atom elementType="Ag"
                        id="a27"
                        x3="4.40911798"
                        xFract="0.88979434"
                        y3="5.918381"
                        yFract="0.77699229"
                        z3="4.75746341"
                        zFract="0.15948271"/>
                  <atom elementType="Ag"
                        id="a28"
                        x3="8.77660953"
                        xFract="0.99910241"
                        y3="0.01887152"
                        yFract="0.00247754"
                        z3="7.13464288"
                        zFract="0.23917203"/>
                  <atom elementType="Ag"
                        id="a29"
                        x3="7.33826259"
                        xFract="0.99905441"
                        y3="2.50943025"
                        yFract="0.32944955"
                        z3="7.07711279"
                        zFract="0.23724347"/>
                  <atom elementType="Ag"
                        id="a30"
                        x3="5.87692251"
                        xFract="0.99704623"
                        y3="5.00995276"
                        yFract="0.65772965"
                        z3="7.15261372"
                        zFract="0.23977446"/>
                  <atom elementType="Ag"
                        id="a31"
                        x3="-1.4480965"
                        xFract="0.33423628"
                        y3="7.59995864"
                        yFract="0.99775754"
                        z3="7.06625565"
                        zFract="0.23687951"/>
                  <atom elementType="Ag"
                        id="a32"
                        x3="1.46953885"
                        xFract="0.33246859"
                        y3="2.51953684"
                        yFract="0.33077639"
                        z3="7.07533936"
                        zFract="0.23718402"/>
                  <atom elementType="Ag"
                        id="a33"
                        x3="0.01062361"
                        xFract="0.33257774"
                        y3="5.04811496"
                        yFract="0.66273976"
                        z3="7.07788451"
                        zFract="0.23726934"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="1.45654325"
                        xFract="0.66387043"
                        y3="7.59064772"
                        yFract="0.99653516"
                        z3="7.06720993"
                        zFract="0.2369115"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="4.39018922"
                        xFract="0.66304611"
                        y3="2.4968661"
                        yFract="0.32780007"
                        z3="7.07321632"
                        zFract="0.23711285"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="2.90769976"
                        xFract="0.66093985"
                        y3="5.03252623"
                        yFract="0.6606932"
                        z3="7.05504442"
                        zFract="0.23650368"/>
                  <atom elementType="O"
                        id="a37"
                        x3="2.80576178"
                        xFract="0.5733994"
                        y3="3.87548985"
                        yFract="0.50879214"
                        z3="9.80617361"
                        zFract="0.32872878"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.05192892"
                        xFract="0.7518862"
                        y3="6.16819788"
                        yFract="0.8097894"
                        z3="9.83059054"
                        zFract="0.3295473"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.88813703"
                        xFract="0.65884799"
                        y3="5.03454231"
                        yFract="0.66095788"
                        z3="9.39087422"
                        zFract="0.31480685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="CO2Ag36">
                  <atomArray count="1 2 36" elementType="C O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3927.2646999999974</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0700</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">412.0000</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">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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 O 08Apr2002|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="3">Ag O C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">107.868 16.000 12.011</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 6.000 4.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">36 2 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">
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0.001744 0.064533 -0.000068 0.003369 0.065928 0.000295 0.002128 0.065674 0.000498 0.001307 0.065189 0.000027 0.003375 0.064824 -0.000019 0.002441 0.065405 -0.000226 0.001884 0.064586 0.000598 0.003289 0.065150 0.000269 0.002044 0.063191 -0.000738 -0.001866 -0.057491 0.000481 -0.000586 -0.056913 0.007143 0.002393 -0.073833 0.000423 -0.009221 -0.075008 -0.004257 -0.005620 -0.071474 -0.008589 0.002623 -0.074986 0.000971 -0.001271 -0.056194 0.004481 -0.003984 -0.070159 0.000348 0.003864 -0.069456 -0.001838 0.002252 0.003496 0.004244 0.001760 0.001604 -0.000512 -0.008450 0.000568 0.000832 0.003443 0.003048 -0.000652 0.003339 -0.000750 0.009238 0.000284 -0.001408 -0.001177 -0.004634 0.000612 -0.004508 -0.003149 -0.001807 -0.008157 -0.002220 -0.002394 -0.006048 -0.007327 -0.007140 0.000779 0.004977 -0.007320 -0.000175 0.000272 -0.006018 0.001850 -0.005907 -0.012445 0.002962 0.007725 -0.004884 0.002116 0.000463 -0.004891 0.003172 -0.010903 -0.005610 -0.005990 0.010607 -0.002693 0.003647 -0.007854 -0.000053 -0.003947 -0.002884 0.024188 -0.004988 0.005570 0.021780 0.007161 0.004723 0.023153</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-117.13052584</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-117.15280402</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-117.13795190</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-4.1000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3956187E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.795399666</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.795399665832713</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">29.830590458</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">120.0</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="-1.4659"
                        xFract="-0.00000022"
                        y3="2.53901"
                        yFract="0.33333292"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="-2.9318"
                        xFract="0.00000023"
                        y3="5.07803"
                        yFract="0.66666714"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a4"
                        x3="2.9318"
                        xFract="0.33333335"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a5"
                        x3="1.4659"
                        xFract="0.33333313"
                        y3="2.53901"
                        yFract="0.33333292"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a6"
                        x3="-0.0000"
                        xFract="0.33333357"
                        y3="5.07803"
                        yFract="0.66666714"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a7"
                        x3="5.8636"
                        xFract="0.66666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a8"
                        x3="4.3977"
                        xFract="0.66666648"
                        y3="2.53901"
                        yFract="0.33333292"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a9"
                        x3="2.9318"
                        xFract="0.66666692"
                        y3="5.07803"
                        yFract="0.66666714"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="0.00003"
                        xFract="0.11111351"
                        y3="1.69266"
                        yFract="0.22222019"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a11"
                        x3="-1.46587"
                        xFract="0.11111329"
                        y3="4.23167"
                        yFract="0.55555311"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a12"
                        x3="-2.93177"
                        xFract="0.11111308"
                        y3="6.77068"
                        yFract="0.88888602"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a13"
                        x3="2.93183"
                        xFract="0.44444685"
                        y3="1.69266"
                        yFract="0.22222019"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a14"
                        x3="1.46593"
                        xFract="0.44444664"
                        y3="4.23167"
                        yFract="0.55555311"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a15"
                        x3="0.00003"
                        xFract="0.44444642"
                        y3="6.77068"
                        yFract="0.88888602"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a16"
                        x3="5.86363"
                        xFract="0.7777802"
                        y3="1.69266"
                        yFract="0.22222019"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a17"
                        x3="4.39773"
                        xFract="0.77777998"
                        y3="4.23167"
                        yFract="0.55555311"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a18"
                        x3="2.93183"
                        xFract="0.77777977"
                        y3="6.77068"
                        yFract="0.88888602"
                        z3="2.39384"
                        zFract="0.08024782"/>
                  <atom elementType="Ag"
                        id="a19"
                        x3="1.46698"
                        xFract="0.22190077"
                        y3="0.83957"
                        yFract="0.11022261"
                        z3="4.73645"
                        zFract="0.15877829"/>
                  <atom elementType="Ag"
                        id="a20"
                        x3="-0.0013"
                        xFract="0.2215886"
                        y3="3.37795"
                        yFract="0.44347282"
                        z3="4.73672"
                        zFract="0.15878734"/>
                  <atom elementType="Ag"
                        id="a21"
                        x3="-1.46696"
                        xFract="0.22176731"
                        y3="5.91927"
                        yFract="0.777109"
                        z3="4.73662"
                        zFract="0.15878398"/>
                  <atom elementType="Ag"
                        id="a22"
                        x3="4.39655"
                        xFract="0.55493988"
                        y3="0.83895"
                        yFract="0.11014122"
                        z3="4.7362"
                        zFract="0.1587699"/>
                  <atom elementType="Ag"
                        id="a23"
                        x3="2.93182"
                        xFract="0.55466833"
                        y3="3.3718"
                        yFract="0.44266542"
                        z3="4.72773"
                        zFract="0.15848597"/>
                  <atom elementType="Ag"
                        id="a24"
                        x3="1.45785"
                        xFract="0.55440701"
                        y3="5.92081"
                        yFract="0.77731118"
                        z3="4.72687"
                        zFract="0.15845714"/>
                  <atom elementType="Ag"
                        id="a25"
                        x3="7.32943"
                        xFract="0.88845706"
                        y3="0.83988"
                        yFract="0.11026331"
                        z3="4.7371"
                        zFract="0.15880007"/>
                  <atom elementType="Ag"
                        id="a26"
                        x3="5.86459"
                        xFract="0.88860559"
                        y3="3.37932"
                        yFract="0.44365268"
                        z3="4.73671"
                        zFract="0.158787"/>
                  <atom elementType="Ag"
                        id="a27"
                        x3="4.40418"
                        xFract="0.8894429"
                        y3="5.92158"
                        yFract="0.77741227"
                        z3="4.72813"
                        zFract="0.15849938"/>
                  <atom elementType="Ag"
                        id="a28"
                        x3="0.00228"
                        xFract="-0.00087704"
                        y3="-0.01731"
                        yFract="-0.00227254"
                        z3="7.10198"
                        zFract="0.23807708"/>
                  <atom elementType="Ag"
                        id="a29"
                        x3="7.3288"
                        xFract="0.9985936"
                        y3="2.5188"
                        yFract="0.33067965"
                        z3="7.10703"
                        zFract="0.23824637"/>
                  <atom elementType="Ag"
                        id="a30"
                        x3="5.86182"
                        xFract="0.99850473"
                        y3="5.05833"
                        yFract="0.66408084"
                        z3="7.10316"
                        zFract="0.23811664"/>
                  <atom elementType="Ag"
                        id="a31"
                        x3="-1.46722"
                        xFract="0.33190588"
                        y3="7.59758"
                        yFract="0.99744526"
                        z3="7.10839"
                        zFract="0.23829196"/>
                  <atom elementType="Ag"
                        id="a32"
                        x3="1.46458"
                        xFract="0.33188399"
                        y3="2.51922"
                        yFract="0.33073479"
                        z3="7.10201"
                        zFract="0.23807809"/>
                  <atom elementType="Ag"
                        id="a33"
                        x3="-0.00192"
                        xFract="0.33188054"
                        y3="5.05922"
                        yFract="0.66419768"
                        z3="7.10111"
                        zFract="0.23804792"/>
                  <atom elementType="Ag"
                        id="a34"
                        x3="1.46233"
                        xFract="0.66519018"
                        y3="7.60073"
                        yFract="0.99785881"
                        z3="7.10077"
                        zFract="0.23803652"/>
                  <atom elementType="Ag"
                        id="a35"
                        x3="4.39847"
                        xFract="0.66546612"
                        y3="2.51939"
                        yFract="0.33075711"
                        z3="7.10099"
                        zFract="0.2380439"/>
                  <atom elementType="Ag"
                        id="a36"
                        x3="2.92929"
                        xFract="0.66537065"
                        y3="5.06263"
                        yFract="0.66464536"
                        z3="7.04992"
                        zFract="0.2363319"/>
                  <atom elementType="O"
                        id="a37"
                        x3="2.77718"
                        xFract="0.56953668"
                        y3="3.86615"
                        yFract="0.50756596"
                        z3="10.45731"
                        zFract="0.35055659"/>
                  <atom elementType="O"
                        id="a38"
                        x3="3.05062"
                        xFract="0.754035"
                        y3="6.2032"
                        yFract="0.81438464"
                        z3="10.45932"
                        zFract="0.35062397"/>
                  <atom elementType="C"
                        id="a39"
                        x3="2.91329"
                        xFract="0.66172207"
                        y3="5.03476"
                        yFract="0.66098646"
                        z3="10.46664"
                        zFract="0.35086935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a33" order="S"/>
                  <bond atomRefs2="a24 a34" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a35" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="CO2Ag36">
                  <atomArray count="1 2 36" elementType="C O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3927.2646999999974</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
