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        xmlns:cml="http://www.xml-cml.org/schema"
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        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"
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        id="vasp.outcar">
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                  <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">90.0</scalar>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:ediff">
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               <parameter dictRef="v:ediffg">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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               <parameter dictRef="v:voskown">
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               </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">-263.87894023</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-263.86673842</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-263.87283933</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5445</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4393785E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.440152227</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.728687998</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="2.07336"
                        xFract="0.16666677"
                        y3="1.46609"
                        yFract="0.12500034"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a2"
                        x3="6.22008"
                        xFract="0.50000031"
                        y3="1.46609"
                        yFract="0.12500034"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a3"
                        x3="10.36679"
                        xFract="0.83333305"
                        y3="1.46609"
                        yFract="0.12500034"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="4.39826"
                        yFract="0.37500017"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="6.22008"
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                        y3="4.39826"
                        yFract="0.37500017"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="10.36679"
                        xFract="0.83333305"
                        y3="4.39826"
                        yFract="0.37500017"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="2.07336"
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                        y3="7.33043"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="6.22008"
                        xFract="0.50000031"
                        y3="7.33043"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="10.36679"
                        xFract="0.83333305"
                        y3="7.33043"
                        yFract="0.6250"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ag"
                        id="a10"
                        x3="2.07336"
                        xFract="0.16666677"
                        y3="10.2626"
                        yFract="0.87499983"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a11"
                        x3="6.22008"
                        xFract="0.50000031"
                        y3="10.2626"
                        yFract="0.87499983"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="10.36679"
                        xFract="0.83333305"
                        y3="10.2626"
                        yFract="0.87499983"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.46609"
                        zFract="0.0733045"/>
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                        id="a14"
                        x3="4.14672"
                        xFract="0.33333354"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.46609"
                        zFract="0.0733045"/>
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                        id="a15"
                        x3="8.29343"
                        xFract="0.66666628"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.46609"
                        zFract="0.0733045"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
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               <formula concise="C4H8O2Ag72">
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
