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                  <bond atomRefs2="a342 a652" order="S"/>
                  <bond atomRefs2="a343 a653" order="S"/>
                  <bond atomRefs2="a344 a654" order="S"/>
                  <bond atomRefs2="a347 a655" order="S"/>
                  <bond atomRefs2="a348 a656" order="S"/>
                  <bond atomRefs2="a349 a659" order="S"/>
                  <bond atomRefs2="a350 a660" order="S"/>
                  <bond atomRefs2="a351 a661" order="S"/>
                  <bond atomRefs2="a352 a662" order="S"/>
                  <bond atomRefs2="a353 a663" order="S"/>
                  <bond atomRefs2="a354 a664" order="S"/>
                  <bond atomRefs2="a355 a665" order="S"/>
                  <bond atomRefs2="a356 a666" order="S"/>
                  <bond atomRefs2="a357 a667" order="S"/>
                  <bond atomRefs2="a358 a668" order="S"/>
                  <bond atomRefs2="a359 a669" order="S"/>
               </bondArray>
               <formula concise="C248H341F31I65N31Sn15">
                  <atomArray count="248 341 31 65 31 15" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14031.25234920016</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:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-07</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</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">2370.0000</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">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE C 08Apr2002|PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001</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">15 65 31 248 31 341</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4087.61589448</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4087.59297492</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4087.60443470</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.0205</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9013353E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">17.061752319</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.695102692</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">43.98341369644247</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">104.35</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        x3="-2.88905"
                        xFract="0.03439645"
                        y3="0.0029"
                        yFract="0.0001737"
                        z3="13.58977"
                        zFract="0.31892142"/>
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                        id="a2"
                        x3="-2.88906"
                        xFract="0.03439871"
                        y3="8.35031"
                        yFract="0.50016524"
                        z3="13.58996"
                        zFract="0.31892588"/>
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                        id="a3"
                        x3="5.64171"
                        xFract="0.53438544"
                        y3="0.00293"
                        yFract="0.0001755"
                        z3="13.58949"
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                        yFract="0.50016524"
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                        zFract="0.31891767"/>
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                        id="a5"
                        x3="-5.81892"
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                        z3="29.58097"
                        zFract="0.69419902"/>
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                        id="a6"
                        x3="-5.74522"
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                        y3="0.03245"
                        yFract="0.00194368"
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                        zFract="0.69387869"/>
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                        zFract="0.69390591"/>
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                        x3="2.71633"
                        xFract="0.60197817"
                        y3="16.69166"
                        yFract="0.99979379"
                        z3="29.5357"
                        zFract="0.69313664"/>
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                        id="a9"
                        x3="1.37566"
                        xFract="0.28441643"
                        y3="4.17269"
                        yFract="0.24993497"
                        z3="13.59395"
                        zFract="0.31901952"/>
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                        id="a10"
                        x3="1.37553"
                        xFract="0.28440192"
                        y3="12.52018"
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                        z3="13.59349"
                        zFract="0.31900872"/>
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                        id="a11"
                        x3="9.90663"
                        xFract="0.78441969"
                        y3="4.17272"
                        yFract="0.24993677"
                        z3="13.5938"
                        zFract="0.319016"/>
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                        id="a12"
                        x3="9.90643"
                        xFract="0.78439342"
                        y3="12.52018"
                        yFract="0.7499313"
                        z3="13.59283"
                        zFract="0.31899323"/>
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                        x3="-1.52709"
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                        yFract="0.75128559"
                        z3="29.55648"
                        zFract="0.6936243"/>
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                        id="a14"
                        x3="7.05908"
                        xFract="0.85690808"
                        y3="4.15837"
                        yFract="0.24907723"
                        z3="29.56229"
                        zFract="0.69376065"/>
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                        yFract="0.74831406"
                        z3="29.56902"
                        zFract="0.69391858"/>
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