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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>
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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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                        z3="3.93441438"
                        zFract="0.49720277"/>
                  <atom elementType="H"
                        id="a57"
                        x3="12.00364529"
                        xFract="0.83139687"
                        y3="2.46759669"
                        yFract="0.29659812"
                        z3="8.1047664"
                        zFract="0.99720275"/>
                  <atom elementType="H"
                        id="a58"
                        x3="2.71437065"
                        xFract="0.16860321"
                        y3="5.85206657"
                        yFract="0.7034018"
                        z3="-0.01978423"
                        zFract="0.0027973"/>
                  <atom elementType="H"
                        id="a59"
                        x3="2.47969011"
                        xFract="0.18540641"
                        y3="7.77123111"
                        yFract="0.93407993"
                        z3="2.97849801"
                        zFract="0.36278837"/>
                  <atom elementType="H"
                        id="a60"
                        x3="12.23832411"
                        xFract="0.81459356"
                        y3="0.54843266"
                        yFract="0.06592005"
                        z3="5.10648422"
                        zFract="0.63721167"/>
                  <atom elementType="H"
                        id="a61"
                        x3="12.94054901"
                        xFract="0.81459354"
                        y3="3.61139983"
                        yFract="0.43408001"
                        z3="0.93613167"
                        zFract="0.13721163"/>
                  <atom elementType="H"
                        id="a62"
                        x3="1.77746497"
                        xFract="0.18540641"
                        y3="4.70826481"
                        yFract="0.56592007"
                        z3="7.14885044"
                        zFract="0.8627884"/>
                  <atom elementType="H"
                        id="a63"
                        x3="3.81803138"
                        xFract="0.30304325"
                        y3="0.72392972"
                        yFract="0.0870143"
                        z3="6.26376026"
                        zFract="0.76027814"/>
                  <atom elementType="H"
                        id="a64"
                        x3="10.89998305"
                        xFract="0.69695673"
                        y3="7.595734"
                        yFract="0.91298567"
                        z3="1.82122219"
                        zFract="0.23972194"/>
                  <atom elementType="H"
                        id="a65"
                        x3="10.19775815"
                        xFract="0.69695675"
                        y3="4.88376193"
                        yFract="0.58701433"
                        z3="5.9915744"
                        zFract="0.73972193"/>
                  <atom elementType="H"
                        id="a66"
                        x3="4.52025628"
                        xFract="0.30304324"
                        y3="3.43590226"
                        yFract="0.4129857"
                        z3="2.09340817"
                        zFract="0.26027816"/>
                  <atom elementType="H"
                        id="a67"
                        x3="3.61671153"
                        xFract="0.28744899"
                        y3="7.30559203"
                        yFract="0.87811143"
                        z3="5.97022684"
                        zFract="0.72460714"/>
                  <atom elementType="H"
                        id="a68"
                        x3="11.10130384"
                        xFract="0.71255105"
                        y3="1.01407175"
                        yFract="0.12188855"
                        z3="2.1147556"
                        zFract="0.27539293"/>
                  <atom elementType="H"
                        id="a69"
                        x3="10.39907893"
                        xFract="0.71255107"
                        y3="3.14576028"
                        yFract="0.37811146"
                        z3="6.2851078"
                        zFract="0.77539293"/>
                  <atom elementType="H"
                        id="a70"
                        x3="4.31893643"
                        xFract="0.28744897"
                        y3="5.1739039"
                        yFract="0.62188857"
                        z3="1.79987475"
                        zFract="0.22460716"/>
                  <atom elementType="H"
                        id="a71"
                        x3="4.851646"
                        xFract="0.34648659"
                        y3="6.18422403"
                        yFract="0.74332618"
                        z3="4.27384789"
                        zFract="0.52303164"/>
                  <atom elementType="H"
                        id="a72"
                        x3="9.86636844"
                        xFract="0.65351339"
                        y3="2.13543969"
                        yFract="0.25667379"
                        z3="3.81113433"
                        zFract="0.4769684"/>
                  <atom elementType="H"
                        id="a73"
                        x3="9.16414355"
                        xFract="0.65351341"
                        y3="2.02439229"
                        yFract="0.24332621"
                        z3="7.98148677"
                        zFract="0.97696843"/>
                  <atom elementType="H"
                        id="a74"
                        x3="5.5538709"
                        xFract="0.34648657"
                        y3="6.2952719"
                        yFract="0.75667382"
                        z3="0.10349544"
                        zFract="0.02303162"/>
                  <atom elementType="H"
                        id="a75"
                        x3="6.5909177"
                        xFract="0.4357818"
                        y3="6.2444003"
                        yFract="0.7505592"
                        z3="2.47168197"
                        zFract="0.30970061"/>
                  <atom elementType="H"
                        id="a76"
                        x3="8.12709627"
                        xFract="0.56421816"
                        y3="2.07526354"
                        yFract="0.24944079"
                        z3="5.61330026"
                        zFract="0.69029944"/>
                  <atom elementType="H"
                        id="a77"
                        x3="8.8293221"
                        xFract="0.5642182"
                        y3="2.08456832"
                        yFract="0.2505592"
                        z3="1.44294792"
                        zFract="0.19029943"/>
                  <atom elementType="H"
                        id="a78"
                        x3="5.88869234"
                        xFract="0.43578179"
                        y3="6.23509563"
                        yFract="0.7494408"
                        z3="6.64203441"
                        zFract="0.80970063"/>
                  <atom elementType="H"
                        id="a79"
                        x3="6.50241179"
                        xFract="0.43077856"
                        y3="2.22827658"
                        yFract="0.26783252"
                        z3="2.51952956"
                        zFract="0.31528385"/>
                  <atom elementType="H"
                        id="a80"
                        x3="8.21560404"
                        xFract="0.56922151"
                        y3="6.09138702"
                        yFract="0.73216744"
                        z3="5.56545264"
                        zFract="0.6847162"/>
                  <atom elementType="H"
                        id="a81"
                        x3="8.91782895"
                        xFract="0.56922149"
                        y3="6.3881089"
                        yFract="0.76783256"
                        z3="1.39510032"
                        zFract="0.18471619"/>
                  <atom elementType="H"
                        id="a82"
                        x3="5.80018641"
                        xFract="0.43077855"
                        y3="1.93155551"
                        yFract="0.23216749"
                        z3="6.689882"
                        zFract="0.81528387"/>
                  <atom elementType="H"
                        id="a83"
                        x3="4.74455424"
                        xFract="0.34019814"
                        y3="2.17703883"
                        yFract="0.26167389"
                        z3="4.30934508"
                        zFract="0.52709474"/>
                  <atom elementType="H"
                        id="a84"
                        x3="9.97346067"
                        xFract="0.65980187"
                        y3="6.14262478"
                        yFract="0.73832607"
                        z3="3.77563714"
                        zFract="0.47290531"/>
                  <atom elementType="H"
                        id="a85"
                        x3="9.27123484"
                        xFract="0.65980183"
                        y3="6.33687115"
                        yFract="0.76167393"
                        z3="7.94598958"
                        zFract="0.97290533"/>
                  <atom elementType="H"
                        id="a86"
                        x3="5.44677915"
                        xFract="0.34019812"
                        y3="1.98279304"
                        yFract="0.2383261"
                        z3="0.13899261"
                        zFract="0.02709471"/>
                  <atom elementType="H"
                        id="a87"
                        x3="1.47546097"
                        xFract="0.15146678"
                        y3="0.18807894"
                        yFract="0.02260656"
                        z3="5.70142332"
                        zFract="0.68821007"/>
                  <atom elementType="H"
                        id="a88"
                        x3="13.2425544"
                        xFract="0.84853326"
                        y3="8.13158484"
                        yFract="0.97739343"
                        z3="2.38355912"
                        zFract="0.31179001"/>
                  <atom elementType="H"
                        id="a89"
                        x3="12.54032856"
                        xFract="0.84853322"
                        y3="4.34791108"
                        yFract="0.52260657"
                        z3="6.55391134"
                        zFract="0.81179"/>
                  <atom elementType="H"
                        id="a90"
                        x3="2.17768611"
                        xFract="0.15146677"
                        y3="3.97175287"
                        yFract="0.47739342"
                        z3="1.53107075"
                        zFract="0.18821003"/>
                  <atom elementType="H"
                        id="a91"
                        x3="2.18995175"
                        xFract="0.18313458"
                        y3="1.28434647"
                        yFract="0.1543748"
                        z3="4.48224555"
                        zFract="0.54300895"/>
                  <atom elementType="H"
                        id="a92"
                        x3="12.52806293"
                        xFract="0.81686542"
                        y3="7.03531737"
                        yFract="0.84562518"
                        z3="3.60273667"
                        zFract="0.4569911"/>
                  <atom elementType="H"
                        id="a93"
                        x3="11.82583709"
                        xFract="0.81686538"
                        y3="5.44417856"
                        yFract="0.65437482"
                        z3="7.77308958"
                        zFract="0.95699117"/>
                  <atom elementType="H"
                        id="a94"
                        x3="2.89217712"
                        xFract="0.18313458"
                        y3="2.87548563"
                        yFract="0.34562521"
                        z3="0.31189259"
                        zFract="0.04300887"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a11 a51" order="S"/>
                  <bond atomRefs2="a11 a59" 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 a62" order="S"/>
                  <bond atomRefs2="a14 a54" 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">0</scalar>
               </parameter>
               <parameter dictRef="v:exxoep">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">true</scalar>
               </parameter>
               <parameter dictRef="v:lsymgrad">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:precfock">
                  <scalar dataType="xsd:string">normal</scalar>
               </parameter>
               <parameter dictRef="v:lrhfcalc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lrscor">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lthomas">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lmodelhf">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:lfockace">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:encut4o">
                  <scalar dataType="xsd:string">-1.0</scalar>
               </parameter>
               <parameter dictRef="v:lmaxfock">
                  <scalar dataType="xsd:string">4</scalar>
               </parameter>
               <parameter dictRef="v:lmaxfockae">
                  <scalar dataType="xsd:string">-1</scalar>
               </parameter>
               <parameter dictRef="v:nmaxfockae">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:lfockaedft">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:nkredx">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nkredy">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nkredz">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:shiftred">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:hfkident">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:oddonly">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:evenonly">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:hfalpha">
                  <scalar dataType="xsd:string">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:mcalpha">
                  <scalar dataType="xsd:string">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.2500</scalar>
               </parameter>
               <parameter dictRef="v:hfscreen">
                  <scalar dataType="xsd:double">0.2000</scalar>
               </parameter>
               <parameter dictRef="v:hfscreenc">
                  <scalar dataType="xsd:string">0.2000</scalar>
               </parameter>
               <parameter dictRef="v:hfrcut">
                  <scalar dataType="xsd:string">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:aldax">
                  <scalar dataType="xsd:string">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:aggax">
                  <scalar dataType="xsd:double">0.7500</scalar>
               </parameter>
               <parameter dictRef="v:aggac">
                  <scalar dataType="xsd:string">1.0000</scalar>
               </parameter>
               <parameter dictRef="v:encutfock">
                  <scalar dataType="xsd:string">-1.0</scalar>
               </parameter>
               <parameter dictRef="v:nbandsgwlow">
                  <scalar dataType="xsd:string">1</scalar>
               </parameter>
               <parameter dictRef="v:nblock_fock">
                  <scalar dataType="xsd:string">64</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>
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                           z3="5.77981"
                           zFract="0.69693427"/>
                     <atom elementType="C"
                           id="a37"
                           x3="8.93641"
                           xFract="0.56538001"
                           y3="4.25073"
                           yFract="0.50906417"
                           z3="1.57011"
                           zFract="0.19693398"/>
                     <atom elementType="C"
                           id="a38"
                           x3="5.9799"
                           xFract="0.43462015"
                           y3="4.09935"
                           yFract="0.49093501"
                           z3="6.69372"
                           zFract="0.80306636"/>
                     <atom elementType="C"
                           id="a39"
                           x3="6.19113"
                           xFract="0.41052329"
                           y3="1.26856"
                           yFract="0.15192177"
                           z3="2.97538"
                           zFract="0.36098131"/>
                     <atom elementType="C"
                           id="a40"
                           x3="8.72518"
                           xFract="0.58947686"
                           y3="7.08153"
                           yFract="0.84807861"
                           z3="5.28845"
                           zFract="0.63901903"/>
                     <atom elementType="C"
                           id="a41"
                           x3="9.40782"
                           xFract="0.58947719"
                           y3="5.4436"
                           yFract="0.65192136"
                           z3="1.07875"
                           zFract="0.13901875"/>
                     <atom elementType="C"
                           id="a42"
                           x3="5.50849"
                           xFract="0.41052296"
                           y3="2.90648"
                           yFract="0.34807782"
                           z3="7.18508"
                           zFract="0.86098159"/>
                     <atom elementType="C"
                           id="a43"
                           x3="5.22937"
                           xFract="0.36136304"
                           y3="1.22423"
                           yFract="0.14661285"
                           z3="3.97807"
                           zFract="0.47916584"/>
                     <atom elementType="C"
                           id="a44"
                           x3="9.68694"
                           xFract="0.63863711"
                           y3="7.12586"
                           yFract="0.85338753"
                           z3="4.28576"
                           zFract="0.5208345"/>
                     <atom elementType="C"
                           id="a45"
                           x3="10.36958"
                           xFract="0.63863744"
                           y3="5.39927"
                           yFract="0.64661244"
                           z3="0.07606"
                           zFract="0.02083422"/>
                     <atom elementType="C"
                           id="a46"
                           x3="4.54673"
                           xFract="0.36136271"
                           y3="2.95082"
                           yFract="0.35338794"
                           z3="8.18777"
                           zFract="0.97916612"/>
                     <atom elementType="F"
                           id="a47"
                           x3="7.59624"
                           xFract="0.48221583"
                           y3="0.1067"
                           yFract="0.01277831"
                           z3="1.49749"
                           zFract="0.18677201"/>
                     <atom elementType="F"
                           id="a48"
                           x3="7.32007"
                           xFract="0.51778432"
                           y3="8.24338"
                           yFract="0.98722087"
                           z3="6.76634"
                           zFract="0.81322833"/>
                     <atom elementType="F"
                           id="a49"
                           x3="8.0027"
                           xFract="0.51778404"
                           y3="4.28175"
                           yFract="0.5127791"
                           z3="2.55664"
                           zFract="0.31322804"/>
                     <atom elementType="F"
                           id="a50"
                           x3="6.91361"
                           xFract="0.48221601"
                           y3="4.06834"
                           yFract="0.48722128"
                           z3="5.70718"
                           zFract="0.68677111"/>
                     <atom elementType="H"
                           id="a51"
                           x3="0.97488"
                           xFract="0.0959095"
                           y3="7.78047"
                           yFract="0.93178312"
                           z3="3.60303"
                           zFract="0.4297162"/>
                     <atom elementType="H"
                           id="a52"
                           x3="13.94143"
                           xFract="0.90409065"
                           y3="0.56962"
                           yFract="0.06821725"
                           z3="4.6608"
                           zFract="0.57028414"/>
                     <atom elementType="H"
                           id="a53"
                           x3="14.62406"
                           xFract="0.90409037"
                           y3="3.60543"
                           yFract="0.43178353"
                           z3="0.4511"
                           zFract="0.07028385"/>
                     <atom elementType="H"
                           id="a54"
                           x3="0.29225"
                           xFract="0.09590969"
                           y3="4.74466"
                           yFract="0.56821685"
                           z3="7.81272"
                           zFract="0.9297153"/>
                     <atom elementType="H"
                           id="a55"
                           x3="2.0550"
                           xFract="0.16825319"
                           y3="6.6863"
                           yFract="0.80074616"
                           z3="4.19458"
                           zFract="0.50131331"/>
                     <atom elementType="H"
                           id="a56"
                           x3="12.8613"
                           xFract="0.83174624"
                           y3="1.66379"
                           yFract="0.19925422"
                           z3="4.06924"
                           zFract="0.49868583"/>
                     <atom elementType="H"
                           id="a57"
                           x3="12.17867"
                           xFract="0.83174653"
                           y3="2.51125"
                           yFract="0.30074538"
                           z3="8.27894"
                           zFract="0.99868613"/>
                     <atom elementType="H"
                           id="a58"
                           x3="2.73764"
                           xFract="0.16825363"
                           y3="5.83883"
                           yFract="0.69925381"
                           z3="-0.01511"
                           zFract="0.00131421"/>
                     <atom elementType="H"
                           id="a59"
                           x3="2.50868"
                           xFract="0.18480808"
                           y3="7.79513"
                           yFract="0.93353879"
                           z3="3.05644"
                           zFract="0.36643846"/>
                     <atom elementType="H"
                           id="a60"
                           x3="12.40763"
                           xFract="0.81519207"
                           y3="0.55495"
                           yFract="0.06646039"
                           z3="5.20739"
                           zFract="0.63356188"/>
                     <atom elementType="H"
                           id="a61"
                           x3="13.09026"
                           xFract="0.81519179"
                           y3="3.62009"
                           yFract="0.4335392"
                           z3="0.99769"
                           zFract="0.13356158"/>
                     <atom elementType="H"
                           id="a62"
                           x3="1.82604"
                           xFract="0.18480774"
                           y3="4.7300"
                           yFract="0.56646117"
                           z3="7.26614"
                           zFract="0.86643875"/>
                     <atom elementType="H"
                           id="a63"
                           x3="3.89016"
                           xFract="0.30244796"
                           y3="0.70833"
                           yFract="0.08482906"
                           z3="6.33051"
                           zFract="0.75748449"/>
                     <atom elementType="H"
                           id="a64"
                           x3="11.02615"
                           xFract="0.69755219"
                           y3="7.64176"
                           yFract="0.91517132"
                           z3="1.93332"
                           zFract="0.24251585"/>
                     <atom elementType="H"
                           id="a65"
                           x3="10.34352"
                           xFract="0.69755247"
                           y3="4.88337"
                           yFract="0.58482865"
                           z3="6.14302"
                           zFract="0.74251615"/>
                     <atom elementType="H"
                           id="a66"
                           x3="4.57279"
                           xFract="0.30244768"
                           y3="3.46671"
                           yFract="0.41517053"
                           z3="2.12081"
                           zFract="0.25748419"/>
                     <atom elementType="H"
                           id="a67"
                           x3="3.68977"
                           xFract="0.2872386"
                           y3="7.35712"
                           yFract="0.88108305"
                           z3="6.04154"
                           zFract="0.72288152"/>
                     <atom elementType="H"
                           id="a68"
                           x3="11.22654"
                           xFract="0.71276145"
                           y3="0.99297"
                           yFract="0.11891733"
                           z3="2.22228"
                           zFract="0.27711763"/>
                     <atom elementType="H"
                           id="a69"
                           x3="10.54391"
                           xFract="0.71276173"
                           y3="3.18208"
                           yFract="0.38108346"
                           z3="6.43198"
                           zFract="0.77711793"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.3724"
                           xFract="0.28723842"
                           y3="5.16801"
                           yFract="0.61891692"
                           z3="1.83185"
                           zFract="0.22288241"/>
                     <atom elementType="H"
                           id="a71"
                           x3="4.94207"
                           xFract="0.34725562"
                           y3="6.23778"
                           yFract="0.74703175"
                           z3="4.33553"
                           zFract="0.5213619"/>
                     <atom elementType="H"
                           id="a72"
                           x3="9.97424"
                           xFract="0.65274443"
                           y3="2.1123"
                           yFract="0.25296743"
                           z3="3.92829"
                           zFract="0.47863725"/>
                     <atom elementType="H"
                           id="a73"
                           x3="9.29161"
                           xFract="0.65274471"
                           y3="2.06274"
                           yFract="0.24703216"
                           z3="8.13799"
                           zFract="0.97863754"/>
                     <atom elementType="H"
                           id="a74"
                           x3="5.6247"
                           xFract="0.34725544"
                           y3="6.28735"
                           yFract="0.75296822"
                           z3="0.12584"
                           zFract="0.0213628"/>
                     <atom elementType="H"
                           id="a75"
                           x3="6.65808"
                           xFract="0.43504158"
                           y3="6.29593"
                           yFract="0.75399575"
                           z3="2.55374"
                           zFract="0.31135473"/>
                     <atom elementType="H"
                           id="a76"
                           x3="8.25822"
                           xFract="0.56495795"
                           y3="2.05415"
                           yFract="0.24600343"
                           z3="5.71009"
                           zFract="0.68864559"/>
                     <atom elementType="H"
                           id="a77"
                           x3="8.94086"
                           xFract="0.56495829"
                           y3="2.12089"
                           yFract="0.25399616"
                           z3="1.50039"
                           zFract="0.18864531"/>
                     <atom elementType="H"
                           id="a78"
                           x3="5.97545"
                           xFract="0.43504186"
                           y3="6.2292"
                           yFract="0.74600422"
                           z3="6.76344"
                           zFract="0.81135503"/>
                     <atom elementType="H"
                           id="a79"
                           x3="6.5701"
                           xFract="0.43011224"
                           y3="2.20382"
                           yFract="0.26392779"
                           z3="2.60213"
                           zFract="0.3170111"/>
                     <atom elementType="H"
                           id="a80"
                           x3="8.34621"
                           xFract="0.56988781"
                           y3="6.14626"
                           yFract="0.73607139"
                           z3="5.66169"
                           zFract="0.68298805"/>
                     <atom elementType="H"
                           id="a81"
                           x3="9.02885"
                           xFract="0.56988825"
                           y3="6.37887"
                           yFract="0.76392858"
                           z3="1.4520"
                           zFract="0.18298896"/>
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                           id="a82"
                           x3="5.88746"
                           xFract="0.4301119"
                           y3="1.97122"
                           yFract="0.2360718"
                           z3="6.81183"
                           zFract="0.81701138"/>
                     <atom elementType="H"
                           id="a83"
                           x3="4.83724"
                           xFract="0.34115559"
                           y3="2.15233"
                           yFract="0.25776139"
                           z3="4.37047"
                           zFract="0.52539913"/>
                     <atom elementType="H"
                           id="a84"
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                           xFract="0.65884446"
                           y3="6.19775"
                           yFract="0.74223779"
                           z3="3.89335"
                           zFract="0.47460002"/>
                     <atom elementType="H"
                           id="a85"
                           x3="9.39643"
                           xFract="0.65884413"
                           y3="6.32738"
                           yFract="0.75776218"
                           z3="8.10305"
                           zFract="0.9746003"/>
                     <atom elementType="H"
                           id="a86"
                           x3="5.51987"
                           xFract="0.34115541"
                           y3="2.02271"
                           yFract="0.2422382"
                           z3="0.16078"
                           zFract="0.02540003"/>
                     <atom elementType="H"
                           id="a87"
                           x3="1.54253"
                           xFract="0.15224325"
                           y3="0.18801"
                           yFract="0.02251593"
                           z3="5.7499"
                           zFract="0.6857481"/>
                     <atom elementType="H"
                           id="a88"
                           x3="13.37378"
                           xFract="0.8477569"
                           y3="8.16208"
                           yFract="0.97748445"
                           z3="2.51393"
                           zFract="0.31425224"/>
                     <atom elementType="H"
                           id="a89"
                           x3="12.69115"
                           xFract="0.84775718"
                           y3="4.36305"
                           yFract="0.52251552"
                           z3="6.72363"
                           zFract="0.81425254"/>
                     <atom elementType="H"
                           id="a90"
                           x3="2.22516"
                           xFract="0.15224297"
                           y3="3.98704"
                           yFract="0.47748485"
                           z3="1.5402"
                           zFract="0.1857478"/>
                     <atom elementType="H"
                           id="a91"
                           x3="2.24487"
                           xFract="0.18351217"
                           y3="1.26137"
                           yFract="0.1510607"
                           z3="4.5534"
                           zFract="0.54421351"/>
                     <atom elementType="H"
                           id="a92"
                           x3="12.67144"
                           xFract="0.81648798"
                           y3="7.08871"
                           yFract="0.84893848"
                           z3="3.71043"
                           zFract="0.45578682"/>
                     <atom elementType="H"
                           id="a93"
                           x3="11.9888"
                           xFract="0.81648764"
                           y3="5.43642"
                           yFract="0.65106149"
                           z3="7.92013"
                           zFract="0.95578711"/>
                     <atom elementType="H"
                           id="a94"
                           x3="2.9275"
                           xFract="0.18351189"
                           y3="2.91367"
                           yFract="0.34893889"
                           z3="0.3437"
                           zFract="0.04421322"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a11 a55" order="S"/>
                     <bond atomRefs2="a11 a51" order="S"/>
                     <bond atomRefs2="a11 a59" 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 a62" order="S"/>
                     <bond atomRefs2="a14 a54" 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>
            </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">-659.08664858</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-659.08664858</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-659.08664858</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.9890</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.7482412E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.28231955003247</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.350086837</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">8.529371139419199</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">99.76</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="-0.0000"
                        yFract="-0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-0.68263"
                        xFract="0.00000028"
                        y3="4.17504"
                        yFract="0.49999959"
                        z3="4.2097"
                        zFract="0.50000029"/>
                  <atom elementType="I"
                        id="a3"
                        x3="16.00734"
                        xFract="0.99917941"
                        y3="5.76264"
                        yFract="0.69012935"
                        z3="1.45334"
                        zFract="0.19108027"/>
                  <atom elementType="I"
                        id="a4"
                        x3="-1.09103"
                        xFract="0.00082074"
                        y3="2.58745"
                        yFract="0.30987103"
                        z3="6.81049"
                        zFract="0.80892007"/>
                  <atom elementType="I"
                        id="a5"
                        x3="-0.4084"
                        xFract="0.00082046"
                        y3="1.58759"
                        yFract="0.19012856"
                        z3="2.60079"
                        zFract="0.30891977"/>
                  <atom elementType="I"
                        id="a6"
                        x3="15.32471"
                        xFract="0.99917969"
                        y3="6.76249"
                        yFract="0.80987062"
                        z3="5.66304"
                        zFract="0.69108057"/>
                  <atom elementType="I"
                        id="a7"
                        x3="3.13188"
                        xFract="0.19850675"
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                  <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>
         </module>
      </module>
   </module>
</module>
