<?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>
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                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <atom elementType="H"
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               <formula concise="C56H77F7I16N7Sn4">
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               <property dictRef="cml:molmass">
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            <parameterList>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:idipol">
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               <parameter dictRef="v:gga">
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                         dictRef="v:pseudopotential"
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                           x3="-2.01922"
                           xFract="0.78437716"
                           y3="6.16242"
                           yFract="0.74070539"
                           z3="46.84197"
                           zFract="0.73854408"/>
                     <atom elementType="H"
                           id="a140"
                           x3="-3.09031"
                           xFract="0.30405814"
                           y3="2.15968"
                           yFract="0.25958741"
                           z3="30.64889"
                           zFract="0.48323237"/>
                     <atom elementType="H"
                           id="a141"
                           x3="2.68847"
                           xFract="0.67560849"
                           y3="6.13579"
                           yFract="0.73750454"
                           z3="16.3793"
                           zFract="0.25824779"/>
                     <atom elementType="H"
                           id="a142"
                           x3="-0.25838"
                           xFract="0.69119318"
                           y3="6.14477"
                           yFract="0.73858391"
                           z3="33.04418"
                           zFract="0.52099823"/>
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                           id="a143"
                           x3="-1.53958"
                           xFract="0.1756256"
                           y3="6.3460"
                           yFract="0.76277119"
                           z3="16.37461"
                           zFract="0.25817384"/>
                     <atom elementType="H"
                           id="a144"
                           x3="-4.38718"
                           xFract="0.20250774"
                           y3="6.33626"
                           yFract="0.76160047"
                           z3="33.01949"
                           zFract="0.52060895"/>
                     <atom elementType="H"
                           id="a145"
                           x3="1.17107"
                           xFract="0.80789906"
                           y3="1.98829"
                           yFract="0.23898681"
                           z3="30.6498"
                           zFract="0.48324672"/>
                     <atom elementType="H"
                           id="a146"
                           x3="-1.99021"
                           xFract="0.77924177"
                           y3="1.88375"
                           yFract="0.2264214"
                           z3="46.44982"
                           zFract="0.73236116"/>
                     <atom elementType="H"
                           id="a147"
                           x3="-1.00411"
                           xFract="0.52083813"
                           y3="2.09413"
                           yFract="0.25170848"
                           z3="29.2813"
                           zFract="0.46166997"/>
                     <atom elementType="H"
                           id="a148"
                           x3="0.65265"
                           xFract="0.46670152"
                           y3="6.2038"
                           yFract="0.74567915"
                           z3="17.83464"
                           zFract="0.28119372"/>
                     <atom elementType="H"
                           id="a149"
                           x3="-2.29641"
                           xFract="0.48200788"
                           y3="6.20686"
                           yFract="0.74604696"
                           z3="34.49874"
                           zFract="0.54393187"/>
                     <atom elementType="H"
                           id="a150"
                           x3="4.88312"
                           xFract="0.96680737"
                           y3="6.28316"
                           yFract="0.755218"
                           z3="17.83186"
                           zFract="0.28114989"/>
                     <atom elementType="H"
                           id="a151"
                           x3="1.95235"
                           xFract="0.98076772"
                           y3="6.24199"
                           yFract="0.75026948"
                           z3="34.33533"
                           zFract="0.54135543"/>
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                           x3="-5.21527"
                           xFract="0.02235698"
                           y3="2.06569"
                           yFract="0.24829008"
                           z3="29.25394"
                           zFract="0.46123859"/>
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                           id="a153"
                           x3="-8.18224"
                           xFract="0.02436378"
                           y3="1.9852"
                           yFract="0.23861541"
                           z3="45.40608"
                           zFract="0.71590481"/>
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                           x3="1.0368"
                           xFract="0.69901431"
                           y3="0.12115"
                           yFract="0.01456189"
                           z3="26.39143"
                           zFract="0.4161062"/>
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                           xFract="0.2929109"
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                           yFract="0.96226001"
                           z3="20.77054"
                           zFract="0.32748322"/>
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                           xFract="0.30219886"
                           y3="8.12852"
                           yFract="0.97702503"
                           z3="37.3846"
                           zFract="0.5894324"/>
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                           xFract="0.79301591"
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                           yFract="0.53937515"
                           z3="20.77124"
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                           yFract="0.51568429"
                           z3="37.15478"
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                           xFract="0.19842104"
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                           yFract="0.48592347"
                           z3="26.36778"
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                           xFract="0.23850362"
                           y3="4.09878"
                           yFract="0.49266172"
                           z3="42.79923"
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                     <bond atomRefs2="a26 a96" order="S"/>
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                     <bond atomRefs2="a31 a157" order="S"/>
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                     <bond atomRefs2="a32 a165" order="S"/>
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                     <bond atomRefs2="a35 a119" order="S"/>
                     <bond atomRefs2="a36 a120" order="S"/>
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                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a38 a122" order="S"/>
                     <bond atomRefs2="a38 a45" order="S"/>
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                     <bond atomRefs2="a42 a77" order="S"/>
                     <bond atomRefs2="a43 a50" order="S"/>
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                     <bond atomRefs2="a50 a57" order="S"/>
                     <bond atomRefs2="a51 a128" order="S"/>
                     <bond atomRefs2="a51 a58" order="S"/>
                     <bond atomRefs2="a52 a59" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a54 a61" order="S"/>
                     <bond atomRefs2="a55 a62" order="S"/>
                     <bond atomRefs2="a56 a133" order="S"/>
                     <bond atomRefs2="a57 a134" order="S"/>
                     <bond atomRefs2="a58 a135" order="S"/>
                     <bond atomRefs2="a59 a136" order="S"/>
                     <bond atomRefs2="a59 a66" order="S"/>
                     <bond atomRefs2="a60 a137" order="S"/>
                     <bond atomRefs2="a60 a67" order="S"/>
                     <bond atomRefs2="a61 a138" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a139" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a63 a84" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a64 a85" order="S"/>
                     <bond atomRefs2="a64 a71" order="S"/>
                     <bond atomRefs2="a65 a72" order="S"/>
                     <bond atomRefs2="a65 a86" order="S"/>
                     <bond atomRefs2="a66 a87" order="S"/>
                     <bond atomRefs2="a66 a73" order="S"/>
                     <bond atomRefs2="a67 a74" order="S"/>
                     <bond atomRefs2="a67 a88" order="S"/>
                     <bond atomRefs2="a68 a75" order="S"/>
                     <bond atomRefs2="a68 a89" order="S"/>
                     <bond atomRefs2="a69 a90" order="S"/>
                     <bond atomRefs2="a69 a76" order="S"/>
                     <bond atomRefs2="a70 a140" order="S"/>
                     <bond atomRefs2="a70 a77" order="S"/>
                     <bond atomRefs2="a71 a141" order="S"/>
                     <bond atomRefs2="a71 a78" order="S"/>
                     <bond atomRefs2="a72 a142" order="S"/>
                     <bond atomRefs2="a72 a79" order="S"/>
                     <bond atomRefs2="a73 a80" order="S"/>
                     <bond atomRefs2="a73 a143" order="S"/>
                     <bond atomRefs2="a74 a81" order="S"/>
                     <bond atomRefs2="a74 a144" order="S"/>
                     <bond atomRefs2="a75 a82" order="S"/>
                     <bond atomRefs2="a75 a145" order="S"/>
                     <bond atomRefs2="a76 a146" order="S"/>
                     <bond atomRefs2="a76 a83" order="S"/>
                     <bond atomRefs2="a77 a147" order="S"/>
                     <bond atomRefs2="a78 a148" order="S"/>
                     <bond atomRefs2="a79 a149" order="S"/>
                  </bondArray>
                  <formula concise="C56H77F7I16N7Sn4">
                     <atomArray count="56 77 7 16 7 4" elementType="C H F I N Sn"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3408.94644239999</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">-940.12607276</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-940.09757539</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-940.11182407</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.7604</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2066768E-02</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>
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                        id="a1"
                        x3="-4.52889"
                        xFract="-0.01780365"
                        y3="0.19555"
                        yFract="0.02350455"
                        z3="23.69984"
                        zFract="0.37366867"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-7.34836"
                        xFract="0.00928333"
                        y3="0.12143"
                        yFract="0.01459554"
                        z3="40.20183"
                        zFract="0.63385087"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="-0.3019"
                        xFract="0.4818615"
                        y3="3.97565"
                        yFract="0.47786185"
                        z3="23.69572"
                        zFract="0.37360371"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="-3.14497"
                        xFract="0.50613008"
                        y3="4.18779"
                        yFract="0.50336047"
                        z3="40.19642"
                        zFract="0.63376557"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-2.93704"
                        xFract="0.17014168"
                        y3="5.74191"
                        yFract="0.69016129"
                        z3="23.68801"
                        zFract="0.37348215"/>
                  <atom elementType="I"
                        id="a6"
                        x3="-5.81317"
                        xFract="0.18191343"
                        y3="5.65145"
                        yFract="0.67928825"
                        z3="39.79551"
                        zFract="0.62744454"/>
                  <atom elementType="I"
                        id="a7"
                        x3="2.66488"
                        xFract="0.82759548"
                        y3="3.09526"
                        yFract="0.37204147"
                        z3="23.46556"
                        zFract="0.36997484"/>
                  <atom elementType="I"
                        id="a8"
                        x3="-0.25913"
                        xFract="0.84000992"
                        y3="2.8230"
                        yFract="0.33931659"
                        z3="39.86166"
                        zFract="0.62848751"/>
                  <atom elementType="I"
                        id="a9"
                        x3="-1.54965"
                        xFract="0.32961272"
                        y3="1.0750"
                        yFract="0.12921195"
                        z3="23.47926"
                        zFract="0.37019084"/>
                  <atom elementType="I"
                        id="a10"
                        x3="-4.43314"
                        xFract="0.3564024"
                        y3="1.49006"
                        yFract="0.17910098"
                        z3="40.31418"
                        zFract="0.63562226"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.30458"
                        xFract="0.67193076"
                        y3="6.75268"
                        yFract="0.81165297"
                        z3="23.70194"
                        zFract="0.37370178"/>
                  <atom elementType="I"
                        id="a12"
                        x3="-1.61593"
                        xFract="0.69009865"
                        y3="7.11538"
                        yFract="0.85524848"
                        z3="40.34251"
                        zFract="0.63606893"/>
                  <atom elementType="I"
                        id="a13"
                        x3="-4.42359"
                        xFract="0.06410452"
                        y3="8.27962"
                        yFract="0.99518682"
                        z3="26.87993"
                        zFract="0.42380825"/>
                  <atom elementType="I"
                        id="a14"
                        x3="-7.19565"
                        xFract="0.09190116"
                        y3="8.29607"
                        yFract="0.99716407"
                        z3="43.15778"
                        zFract="0.6804565"/>
                  <atom elementType="I"
                        id="a15"
                        x3="4.10778"
                        xFract="0.93262358"
                        y3="0.20866"
                        yFract="0.02508034"
                        z3="20.46372"
                        zFract="0.32264568"/>
                  <atom elementType="I"
                        id="a16"
                        x3="1.13614"
                        xFract="0.94026316"
                        y3="0.10117"
                        yFract="0.01216035"
                        z3="36.89903"
                        zFract="0.58177656"/>
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                        id="a17"
                        x3="-0.1235"
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                        y3="3.9606"
                        yFract="0.47605288"
                        z3="20.45885"
                        zFract="0.3225689"/>
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                        id="a18"
                        x3="-3.08262"
                        xFract="0.44050539"
                        y3="4.01801"
                        yFract="0.4829534"
                        z3="36.85436"
                        zFract="0.58107226"/>
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                        id="a19"
                        x3="-0.1943"
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                        id="a20"
                        x3="-2.96052"
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                        y3="4.3328"
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                        id="a21"
                        x3="-0.91368"
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                        y3="7.66597"
                        yFract="0.92142784"
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                        y3="0.43126"
                        yFract="0.05183623"
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                        x3="-2.38743"
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                        y3="0.55725"
                        yFract="0.06697987"
                        z3="37.38324"
                        zFract="0.58941096"/>
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                        id="a24"
                        x3="-3.62814"
                        xFract="0.02598189"
                        y3="3.73525"
                        yFract="0.44896645"
                        z3="20.82874"
                        zFract="0.32840085"/>
                  <atom elementType="N"
                        id="a25"
                        x3="-6.60511"
                        xFract="0.0305577"
                        y3="3.56402"
                        yFract="0.42838509"
                        z3="37.15263"
                        zFract="0.585775"/>
                  <atom elementType="N"
                        id="a26"
                        x3="3.31391"
                        xFract="0.96865165"
                        y3="4.81842"
                        yFract="0.57916041"
                        z3="26.41046"
                        zFract="0.41640624"/>
                  <atom elementType="N"
                        id="a27"
                        x3="-7.85644"
                        xFract="0.00408421"
                        y3="4.83996"
                        yFract="0.58174946"
                        z3="42.71404"
                        zFract="0.67346017"/>
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                        id="a28"
                        x3="0.12086"
                        xFract="0.60385808"
                        y3="0.24221"
                        yFract="0.02911295"
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   </module>
</module>
