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                  <bond atomRefs2="a280 a376" order="S"/>
                  <bond atomRefs2="a281 a313" order="S"/>
                  <bond atomRefs2="a281 a377" order="S"/>
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                  <bond atomRefs2="a283 a315" order="S"/>
                  <bond atomRefs2="a283 a379" order="S"/>
                  <bond atomRefs2="a284 a380" order="S"/>
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                  <bond atomRefs2="a285 a381" order="S"/>
                  <bond atomRefs2="a285 a317" order="S"/>
                  <bond atomRefs2="a286 a382" order="S"/>
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                  <bond atomRefs2="a287 a383" order="S"/>
                  <bond atomRefs2="a287 a319" order="S"/>
                  <bond atomRefs2="a288 a320" order="S"/>
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                  <bond atomRefs2="a289 a321" order="S"/>
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                  <bond atomRefs2="a290 a386" order="S"/>
                  <bond atomRefs2="a290 a322" order="S"/>
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                  <bond atomRefs2="a292 a388" order="S"/>
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                  <bond atomRefs2="a293 a389" order="S"/>
                  <bond atomRefs2="a294 a390" order="S"/>
                  <bond atomRefs2="a294 a326" order="S"/>
                  <bond atomRefs2="a295 a391" order="S"/>
                  <bond atomRefs2="a295 a327" order="S"/>
                  <bond atomRefs2="a296 a328" order="S"/>
                  <bond atomRefs2="a296 a392" order="S"/>
                  <bond atomRefs2="a297 a329" order="S"/>
                  <bond atomRefs2="a297 a393" order="S"/>
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                  <bond atomRefs2="a299 a331" order="S"/>
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                  <bond atomRefs2="a300 a396" order="S"/>
                  <bond atomRefs2="a301 a333" order="S"/>
                  <bond atomRefs2="a301 a397" order="S"/>
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                  <bond atomRefs2="a335 a655" order="S"/>
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                  <bond atomRefs2="a339 a659" order="S"/>
                  <bond atomRefs2="a340 a660" order="S"/>
                  <bond atomRefs2="a341 a661" order="S"/>
                  <bond atomRefs2="a342 a662" order="S"/>
                  <bond atomRefs2="a343 a663" order="S"/>
                  <bond atomRefs2="a344 a664" order="S"/>
                  <bond atomRefs2="a345 a665" order="S"/>
                  <bond atomRefs2="a346 a666" order="S"/>
                  <bond atomRefs2="a347 a667" order="S"/>
                  <bond atomRefs2="a348 a668" order="S"/>
                  <bond atomRefs2="a349 a669" order="S"/>
                  <bond atomRefs2="a350 a670" order="S"/>
                  <bond atomRefs2="a351 a671" order="S"/>
                  <bond atomRefs2="a352 a672" order="S"/>
                  <bond atomRefs2="a353 a673" order="S"/>
                  <bond atomRefs2="a356 a674" order="S"/>
                  <bond atomRefs2="a357 a675" order="S"/>
                  <bond atomRefs2="a358 a678" order="S"/>
                  <bond atomRefs2="a359 a679" order="S"/>
                  <bond atomRefs2="a360 a680" order="S"/>
                  <bond atomRefs2="a361 a681" order="S"/>
                  <bond atomRefs2="a362 a682" order="S"/>
                  <bond atomRefs2="a363 a683" order="S"/>
                  <bond atomRefs2="a364 a684" order="S"/>
                  <bond atomRefs2="a365 a685" order="S"/>
                  <bond atomRefs2="a366 a686" order="S"/>
                  <bond atomRefs2="a367 a687" order="S"/>
                  <bond atomRefs2="a368 a688" order="S"/>
                  <bond atomRefs2="a369 a689" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I65N32Sn16">
                  <atomArray count="256 352 32 65 32 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14279.053052400164</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-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">2439.0000</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>
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                  <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">16 65 32 256 32 352</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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               </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">-4220.36020682</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4220.32594303</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4220.34307493</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3071</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4499705E-01</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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                        y3="0.00144"
                        yFract="0.00008625"
                        z3="13.51966"
                        zFract="0.3172761"/>
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                        id="a2"
                        x3="-2.89149"
                        xFract="0.03317857"
                        y3="8.34893"
                        yFract="0.50008258"
                        z3="13.51807"
                        zFract="0.31723879"/>
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                        x3="5.63965"
                        xFract="0.53321143"
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                        z3="13.51923"
                        zFract="0.31726601"/>
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                        zFract="0.31726249"/>
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                        x3="-5.77991"
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                        y3="8.29308"
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                        zFract="0.69532008"/>
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                        id="a6"
                        x3="-5.6374"
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                        y3="0.05008"
                        yFract="0.00299968"
                        z3="29.63055"
                        zFract="0.69536255"/>
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                        zFract="0.69313312"/>
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                        x3="2.67812"
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                        yFract="0.99933138"
                        z3="29.60357"
                        zFract="0.69472939"/>
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                        id="a9"
                        x3="1.37185"
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                        y3="4.17449"
                        yFract="0.25004279"
                        z3="13.52104"
                        zFract="0.31730848"/>
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                        id="a10"
                        x3="1.37198"
                        xFract="0.28309456"
                        y3="12.5220"
                        yFract="0.75004031"
                        z3="13.52016"
                        zFract="0.31728783"/>
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                        id="a11"
                        x3="9.90236"
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                        y3="4.17454"
                        yFract="0.25004578"
                        z3="13.52132"
                        zFract="0.31731506"/>
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                        id="a12"
                        x3="9.9029"
                        xFract="0.78310792"
                        y3="12.52214"
                        yFract="0.7500487"
                        z3="13.52088"
                        zFract="0.31730473"/>
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                        id="a13"
                        x3="-1.29143"
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                        yFract="0.26404989"
                        z3="30.59539"
                        zFract="0.71800519"/>
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                        x3="-1.52583"
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                        yFract="0.74852609"
                        z3="29.6250"
                        zFract="0.69523231"/>
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                        z3="29.57629"
                        zFract="0.69408919"/>
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                        zFract="0.69576925"/>
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               <property dictRef="cml:molmass">
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            </molecule>
         </module>
      </module>
   </module>
</module>
