<?xml version="1.0" encoding="UTF-8"?>
<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">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
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               </parameter>
               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">100.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <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">4</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         delimiter="|"
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                         size="7">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="7">Sn I N C F H O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="7">118.710 126.904 14.001 12.011 18.998 1.000 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="7">14.000 7.000 5.000 4.000 7.000 1.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="7">4 14 6 48 6 67 1</array>
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                          dictRef="cc:force"
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                           x3="3.18049"
                           xFract="0.78532229"
                           y3="3.00086"
                           yFract="0.36069485"
                           z3="18.73912"
                           zFract="0.2954544"/>
                     <atom elementType="H"
                           id="a107"
                           x3="0.17084"
                           xFract="0.79484138"
                           y3="3.00557"
                           yFract="0.36126098"
                           z3="35.46623"
                           zFract="0.55918601"/>
                     <atom elementType="H"
                           id="a108"
                           x3="-3.43557"
                           xFract="0.21545663"
                           y3="5.33995"
                           yFract="0.64184683"
                           z3="28.46126"
                           zFract="0.44874063"/>
                     <atom elementType="H"
                           id="a109"
                           x3="-1.05306"
                           xFract="0.52020456"
                           y3="6.0962"
                           yFract="0.73274594"
                           z3="29.51726"
                           zFract="0.46539028"/>
                     <atom elementType="H"
                           id="a110"
                           x3="0.74266"
                           xFract="0.47350795"
                           y3="2.18136"
                           yFract="0.26219328"
                           z3="17.65904"
                           zFract="0.27842508"/>
                     <atom elementType="H"
                           id="a111"
                           x3="-2.19952"
                           xFract="0.49181562"
                           y3="2.22244"
                           yFract="0.26713098"
                           z3="34.42331"
                           zFract="0.54274258"/>
                     <atom elementType="H"
                           id="a112"
                           x3="4.98175"
                           xFract="0.97430859"
                           y3="1.96186"
                           yFract="0.23581"
                           z3="17.64141"
                           zFract="0.27814712"/>
                     <atom elementType="H"
                           id="a113"
                           x3="2.00167"
                           xFract="0.98851825"
                           y3="1.9630"
                           yFract="0.23594703"
                           z3="34.42321"
                           zFract="0.54274101"/>
                     <atom elementType="H"
                           id="a114"
                           x3="-5.27029"
                           xFract="0.02144434"
                           y3="6.37791"
                           yFract="0.76660668"
                           z3="29.50998"
                           zFract="0.4652755"/>
                     <atom elementType="H"
                           id="a115"
                           x3="-3.09851"
                           xFract="0.30940332"
                           y3="6.22422"
                           yFract="0.74813358"
                           z3="30.9380"
                           zFract="0.48779069"/>
                     <atom elementType="H"
                           id="a116"
                           x3="2.79804"
                           xFract="0.68531722"
                           y3="2.08562"
                           yFract="0.2506856"
                           z3="16.2307"
                           zFract="0.25590485"/>
                     <atom elementType="H"
                           id="a117"
                           x3="-0.17309"
                           xFract="0.69982997"
                           y3="2.09358"
                           yFract="0.25164237"
                           z3="32.97793"
                           zFract="0.51995368"/>
                     <atom elementType="H"
                           id="a118"
                           x3="-1.42053"
                           xFract="0.18620113"
                           y3="2.06707"
                           yFract="0.24845595"
                           z3="16.21438"
                           zFract="0.25564754"/>
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                           id="a119"
                           x3="-4.39517"
                           xFract="0.20156767"
                           y3="2.07253"
                           yFract="0.24911222"
                           z3="33.0197"
                           zFract="0.52061226"/>
                     <atom elementType="H"
                           id="a120"
                           x3="1.1390"
                           xFract="0.8101517"
                           y3="6.25946"
                           yFract="0.75236933"
                           z3="30.92653"
                           zFract="0.48760984"/>
                     <atom elementType="H"
                           id="a121"
                           x3="-2.97415"
                           xFract="0.3198483"
                           y3="2.20056"
                           yFract="0.26450107"
                           z3="30.74305"
                           zFract="0.48471696"/>
                     <atom elementType="H"
                           id="a122"
                           x3="2.66852"
                           xFract="0.67198103"
                           y3="6.11116"
                           yFract="0.73454409"
                           z3="16.32121"
                           zFract="0.2573319"/>
                     <atom elementType="H"
                           id="a123"
                           x3="-0.30027"
                           xFract="0.68911448"
                           y3="6.12012"
                           yFract="0.73562105"
                           z3="33.17576"
                           zFract="0.52307281"/>
                     <atom elementType="H"
                           id="a124"
                           x3="-1.5624"
                           xFract="0.17172412"
                           y3="6.36068"
                           yFract="0.76453568"
                           z3="16.31951"
                           zFract="0.25730509"/>
                     <atom elementType="H"
                           id="a125"
                           x3="-4.50073"
                           xFract="0.19287034"
                           y3="6.37022"
                           yFract="0.76568236"
                           z3="33.1929"
                           zFract="0.52334306"/>
                     <atom elementType="H"
                           id="a126"
                           x3="1.25502"
                           xFract="0.8199125"
                           y3="1.96259"
                           yFract="0.23589775"
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                           zFract="0.48475402"/>
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                           id="a127"
                           x3="-0.93574"
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                           y3="2.08078"
                           yFract="0.25010385"
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                     <atom elementType="H"
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                           xFract="0.46098882"
                           y3="6.19406"
                           yFract="0.74450843"
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                           yFract="0.7499125"
                           z3="34.63205"
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                           y3="6.26823"
                           yFract="0.75342346"
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                           xFract="0.98059625"
                           y3="6.26902"
                           yFract="0.75351841"
                           z3="34.60717"
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                           yFract="0.24922401"
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                           x3="-7.30664"
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                           y3="0.24114"
                           yFract="0.02898434"
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                  <bondArray>
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                     <bond atomRefs2="a3 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a10" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a19 a79" order="S"/>
                     <bond atomRefs2="a19 a91" order="S"/>
                     <bond atomRefs2="a19 a85" order="S"/>
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                     <bond atomRefs2="a21 a93" order="S"/>
                     <bond atomRefs2="a21 a81" order="S"/>
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                     <bond atomRefs2="a23 a83" order="S"/>
                     <bond atomRefs2="a23 a95" order="S"/>
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                     <bond atomRefs2="a24 a84" order="S"/>
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                     <bond atomRefs2="a28 a136" order="S"/>
                     <bond atomRefs2="a28 a34" order="S"/>
                     <bond atomRefs2="a29 a143" order="S"/>
                     <bond atomRefs2="a29 a137" order="S"/>
                     <bond atomRefs2="a29 a35" order="S"/>
                     <bond atomRefs2="a30 a144" order="S"/>
                     <bond atomRefs2="a30 a138" order="S"/>
                     <bond atomRefs2="a30 a36" order="S"/>
                     <bond atomRefs2="a31 a37" order="S"/>
                     <bond atomRefs2="a31 a103" order="S"/>
                     <bond atomRefs2="a32 a38" order="S"/>
                     <bond atomRefs2="a32 a104" order="S"/>
                     <bond atomRefs2="a33 a105" order="S"/>
                     <bond atomRefs2="a33 a39" order="S"/>
                     <bond atomRefs2="a34 a106" order="S"/>
                     <bond atomRefs2="a34 a40" order="S"/>
                     <bond atomRefs2="a34 a100" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a107" order="S"/>
                     <bond atomRefs2="a35 a101" order="S"/>
                     <bond atomRefs2="a36 a108" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a102" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a43 a49" order="S"/>
                     <bond atomRefs2="a43 a109" order="S"/>
                     <bond atomRefs2="a44 a50" order="S"/>
                     <bond atomRefs2="a44 a110" order="S"/>
                     <bond atomRefs2="a45 a111" order="S"/>
                     <bond atomRefs2="a45 a51" order="S"/>
                     <bond atomRefs2="a46 a52" order="S"/>
                     <bond atomRefs2="a47 a53" order="S"/>
                     <bond atomRefs2="a48 a54" order="S"/>
                     <bond atomRefs2="a49 a115" order="S"/>
                     <bond atomRefs2="a50 a116" order="S"/>
                     <bond atomRefs2="a51 a117" order="S"/>
                     <bond atomRefs2="a52 a118" order="S"/>
                     <bond atomRefs2="a52 a58" order="S"/>
                     <bond atomRefs2="a53 a119" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a120" order="S"/>
                     <bond atomRefs2="a55 a73" order="S"/>
                     <bond atomRefs2="a55 a61" order="S"/>
                     <bond atomRefs2="a56 a74" order="S"/>
                     <bond atomRefs2="a56 a62" order="S"/>
                     <bond atomRefs2="a57 a63" order="S"/>
                     <bond atomRefs2="a57 a75" order="S"/>
                     <bond atomRefs2="a58 a64" order="S"/>
                     <bond atomRefs2="a58 a76" order="S"/>
                     <bond atomRefs2="a59 a77" order="S"/>
                     <bond atomRefs2="a59 a65" order="S"/>
                     <bond atomRefs2="a60 a66" order="S"/>
                     <bond atomRefs2="a60 a78" order="S"/>
                     <bond atomRefs2="a61 a121" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a122" order="S"/>
                     <bond atomRefs2="a63 a123" order="S"/>
                     <bond atomRefs2="a63 a69" order="S"/>
                     <bond atomRefs2="a64 a124" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                     <bond atomRefs2="a65 a125" order="S"/>
                     <bond atomRefs2="a65 a71" order="S"/>
                     <bond atomRefs2="a66 a126" order="S"/>
                     <bond atomRefs2="a66 a72" order="S"/>
                     <bond atomRefs2="a67 a127" order="S"/>
                     <bond atomRefs2="a68 a128" order="S"/>
                     <bond atomRefs2="a69 a129" order="S"/>
                     <bond atomRefs2="a145 a146" order="S"/>
                  </bondArray>
                  <formula concise="C48H67F6I14N6OSn4">
                     <atomArray count="48 67 6 14 6 1 4" elementType="C H F I N O Sn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3042.0461991999914</scalar>
                  </property>
               </molecule>
            </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">-819.26971339</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-819.24150391</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-819.25560865</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.2220</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1100470E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.458122253</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.319664001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">64.49797058072606</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">100.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="3.91101"
                        xFract="0.97833327"
                        y3="0.18644"
                        yFract="0.02240956"
                        z3="23.62161"
                        zFract="0.37243524"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="0.95385"
                        xFract="0.99643132"
                        y3="-0.25175"
                        yFract="-0.03025964"
                        z3="40.45737"
                        zFract="0.6378799"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="-0.27397"
                        xFract="0.48538316"
                        y3="3.95938"
                        yFract="0.47590624"
                        z3="23.70577"
                        zFract="0.37376216"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="-3.09109"
                        xFract="0.50463028"
                        y3="4.20629"
                        yFract="0.50558412"
                        z3="39.8361"
                        zFract="0.62808451"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-2.8204"
                        xFract="0.18322583"
                        y3="5.69225"
                        yFract="0.68419229"
                        z3="23.65568"
                        zFract="0.37297241"/>
                  <atom elementType="I"
                        id="a6"
                        x3="-6.02589"
                        xFract="0.17439405"
                        y3="5.45144"
                        yFract="0.65524762"
                        z3="40.6027"
                        zFract="0.64017127"/>
                  <atom elementType="I"
                        id="a7"
                        x3="2.81182"
                        xFract="0.84468746"
                        y3="3.05661"
                        yFract="0.36739585"
                        z3="23.45271"
                        zFract="0.36977224"/>
                  <atom elementType="I"
                        id="a8"
                        x3="-0.53932"
                        xFract="0.81403415"
                        y3="2.83977"
                        yFract="0.34133229"
                        z3="40.18906"
                        zFract="0.63364953"/>
                  <atom elementType="I"
                        id="a9"
                        x3="-1.63908"
                        xFract="0.31749218"
                        y3="1.06433"
                        yFract="0.12792945"
                        z3="23.40842"
                        zFract="0.36907393"/>
                  <atom elementType="I"
                        id="a10"
                        x3="-4.57695"
                        xFract="0.33637495"
                        y3="1.62852"
                        yFract="0.19574348"
                        z3="40.17569"
                        zFract="0.63343873"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.18481"
                        xFract="0.65709747"
                        y3="6.7092"
                        yFract="0.8064268"
                        z3="23.67113"
                        zFract="0.373216"/>
                  <atom elementType="I"
                        id="a12"
                        x3="-1.77183"
                        xFract="0.6853649"
                        y3="7.04454"
                        yFract="0.84673371"
                        z3="40.96967"
                        zFract="0.64595719"/>
                  <atom elementType="I"
                        id="a13"
                        x3="-4.43236"
                        xFract="0.0621575"
                        y3="8.29549"
                        yFract="0.99709435"
                        z3="26.83826"
                        zFract="0.42315125"/>
                  <atom elementType="I"
                        id="a14"
                        x3="4.0762"
                        xFract="0.92734634"
                        y3="0.18488"
                        yFract="0.02222205"
                        z3="20.39305"
                        zFract="0.32153145"/>
                  <atom elementType="I"
                        id="a15"
                        x3="1.12569"
                        xFract="0.94084839"
                        y3="0.0860"
                        yFract="0.01033696"
                        z3="36.98239"
                        zFract="0.58309087"/>
                  <atom elementType="I"
                        id="a16"
                        x3="-0.10554"
                        xFract="0.43419678"
                        y3="3.93722"
                        yFract="0.47324267"
                        z3="20.45054"
                        zFract="0.32243787"/>
                  <atom elementType="I"
                        id="a17"
                        x3="-3.12254"
                        xFract="0.43583634"
                        y3="4.03903"
                        yFract="0.48547994"
                        z3="36.85668"
                        zFract="0.58110884"/>
                  <atom elementType="I"
                        id="a18"
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