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<module xmlns="http://www.xml-cml.org/schema"
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        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">
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                        id="a57"
                        x3="11.87359878"
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                        y3="2.46759738"
                        yFract="0.2965982"
                        z3="8.29411605"
                        zFract="0.99720274"/>
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                        zFract="0.00279726"/>
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                        y3="7.77123111"
                        yFract="0.93407993"
                        z3="3.01744938"
                        zFract="0.36278836"/>
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                        z3="5.29993257"
                        zFract="0.63721164"/>
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                        z3="1.14124159"
                        zFract="0.13721164"/>
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                        zFract="0.86278836"/>
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                        zFract="0.76027813"/>
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                        yFract="0.9129857"
                        z3="1.99385838"
                        zFract="0.23972187"/>
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                        zFract="0.72460713"/>
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                        yFract="0.12188857"
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                        x3="4.28984885"
                        xFract="0.28744899"
                        y3="5.17390389"
                        yFract="0.62188857"
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                        zFract="0.22460713"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.78325573"
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                        y3="6.18422403"
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                        z3="4.35025384"
                        zFract="0.52303163"/>
                  <atom elementType="H"
                        id="a72"
                        x3="9.80468616"
                        xFract="0.65351341"
                        y3="2.13543992"
                        yFract="0.25667382"
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                        zFract="0.47696837"/>
                  <atom elementType="H"
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                        y3="2.02439206"
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                        zFract="0.97696837"/>
                  <atom elementType="H"
                        id="a74"
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                  <atom elementType="H"
                        id="a75"
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                  <atom elementType="H"
                        id="a76"
                        x3="8.03705215"
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                        yFract="0.2494408"
                        z3="5.74148381"
                        zFract="0.6902994"/>
                  <atom elementType="H"
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                  <atom elementType="H"
                        id="a78"
                        x3="5.78261413"
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                        yFract="0.7494408"
                        z3="6.73458913"
                        zFract="0.8097006"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.46163611"
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                        y3="2.22827658"
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                        zFract="0.31528384"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.12630578"
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                        yFract="0.73216748"
                        z3="5.69504587"
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                  <atom elementType="H"
                        id="a81"
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                        zFract="0.18471616"/>
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                        id="a82"
                        x3="5.6933605"
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                        id="a83"
                        x3="4.67561447"
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                        zFract="0.52709473"/>
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                        x3="9.91232742"
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                        zFract="0.02709473"/>
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                        id="a88"
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                        id="a90"
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                        zFract="0.95699106"/>
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                        id="a94"
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                        y3="2.87548551"
                        yFract="0.3456252"
                        z3="0.35772179"
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               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a12 a56" order="S"/>
                  <bond atomRefs2="a12 a52" order="S"/>
                  <bond atomRefs2="a12 a60" order="S"/>
                  <bond atomRefs2="a13 a53" order="S"/>
                  <bond atomRefs2="a13 a61" order="S"/>
                  <bond atomRefs2="a14 a54" order="S"/>
                  <bond atomRefs2="a14 a62" order="S"/>
                  <bond atomRefs2="a15 a87" order="S"/>
                  <bond atomRefs2="a15 a91" order="S"/>
                  <bond atomRefs2="a16 a88" order="S"/>
                  <bond atomRefs2="a16 a92" order="S"/>
                  <bond atomRefs2="a17 a93" order="S"/>
                  <bond atomRefs2="a17 a89" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a94" order="S"/>
                  <bond atomRefs2="a18 a90" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a69" order="S"/>
                  <bond atomRefs2="a21 a65" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a41 a81" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
               </bondArray>
               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</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:potim">
                  <scalar dataType="xsd:double">0.5000</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">304.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">7</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">1</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_GGA Sn_d 04May1998|PAW_GGA I 07Sep2001|PAW_GGA N 31May2000|PAW_GGA C 05Jan2001|PAW_GGA F 31May2000|PAW_GGA H 07Jul1998</array>
                  <array dictRef="cc:atomType" size="6">Sn I N C F H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">118.710 126.904 14.001 12.011 18.998 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">14.000 7.000 5.000 4.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">2 8 4 32 4 44</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="8">1 2 3 4 5 6 7 8</array>
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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a70" order="S"/>
                  <bond atomRefs2="a22 a66" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a71" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a72" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a75" order="S"/>
                  <bond atomRefs2="a32 a76" order="S"/>
                  <bond atomRefs2="a33 a77" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a78" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a39 a79" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a80" order="S"/>
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                  <bond atomRefs2="a42 a46" order="S"/>
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                  <bond atomRefs2="a43 a83" order="S"/>
                  <bond atomRefs2="a44 a84" order="S"/>
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               <formula concise="C32H44F4I8N4Sn2">
                  <atomArray count="32 44 4 8 4 2" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1769.0185728000008</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
