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                  <bond atomRefs2="a281 a377" order="S"/>
                  <bond atomRefs2="a282 a378" order="S"/>
                  <bond atomRefs2="a282 a314" order="S"/>
                  <bond atomRefs2="a283 a379" order="S"/>
                  <bond atomRefs2="a283 a315" order="S"/>
                  <bond atomRefs2="a284 a380" order="S"/>
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                  <bond atomRefs2="a285 a381" order="S"/>
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                  <bond atomRefs2="a288 a384" order="S"/>
                  <bond atomRefs2="a288 a320" order="S"/>
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                  <bond atomRefs2="a289 a321" order="S"/>
                  <bond atomRefs2="a290 a322" order="S"/>
                  <bond atomRefs2="a290 a386" order="S"/>
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                  <bond atomRefs2="a291 a387" order="S"/>
                  <bond atomRefs2="a292 a388" order="S"/>
                  <bond atomRefs2="a292 a324" order="S"/>
                  <bond atomRefs2="a293 a389" order="S"/>
                  <bond atomRefs2="a293 a325" order="S"/>
                  <bond atomRefs2="a294 a326" order="S"/>
                  <bond atomRefs2="a294 a390" order="S"/>
                  <bond atomRefs2="a295 a327" order="S"/>
                  <bond atomRefs2="a295 a391" order="S"/>
                  <bond atomRefs2="a296 a392" order="S"/>
                  <bond atomRefs2="a296 a328" order="S"/>
                  <bond atomRefs2="a297 a393" order="S"/>
                  <bond atomRefs2="a297 a329" order="S"/>
                  <bond atomRefs2="a298 a394" order="S"/>
                  <bond atomRefs2="a298 a330" order="S"/>
                  <bond atomRefs2="a299 a331" order="S"/>
                  <bond atomRefs2="a299 a395" order="S"/>
                  <bond atomRefs2="a300 a332" order="S"/>
                  <bond atomRefs2="a301 a333" order="S"/>
                  <bond atomRefs2="a302 a334" order="S"/>
                  <bond atomRefs2="a302 a396" order="S"/>
                  <bond atomRefs2="a303 a335" order="S"/>
                  <bond atomRefs2="a303 a397" order="S"/>
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                  <bond atomRefs2="a304 a336" order="S"/>
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                  <bond atomRefs2="a333 a653" 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="a354 a672" order="S"/>
                  <bond atomRefs2="a355 a673" order="S"/>
                  <bond atomRefs2="a356 a676" order="S"/>
                  <bond atomRefs2="a357 a677" 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"/>
               </bondArray>
               <formula concise="C256H352F32I64N32Sn15">
                  <atomArray count="256 352 32 64 32 15" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14033.438582400166</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">-.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">2416.0000</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">15 64 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">
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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">-4213.93808431</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4213.88152041</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4213.90980236</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4093</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2255495E+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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                        id="a1"
                        x3="-2.88566"
                        xFract="0.03501489"
                        y3="0.00096"
                        yFract="0.0000575"
                        z3="13.61777"
                        zFract="0.31957852"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-2.88565"
                        xFract="0.03502507"
                        y3="8.34851"
                        yFract="0.50005742"
                        z3="13.61841"
                        zFract="0.31959354"/>
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                        id="a3"
                        x3="5.64508"
                        xFract="0.53501395"
                        y3="0.00099"
                        yFract="0.0000593"
                        z3="13.61824"
                        zFract="0.31958955"/>
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                        id="a4"
                        x3="5.64506"
                        xFract="0.53501967"
                        y3="8.34852"
                        yFract="0.50005802"
                        z3="13.6187"
                        zFract="0.31960035"/>
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                        id="a5"
                        x3="-5.79189"
                        xFract="0.10383"
                        y3="8.34568"
                        yFract="0.49988791"
                        z3="29.57065"
                        zFract="0.69395684"/>
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                        id="a6"
                        x3="-5.79199"
                        xFract="0.10381889"
                        y3="16.6932"
                        yFract="0.99988603"
                        z3="29.5703"
                        zFract="0.69394862"/>
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                        id="a7"
                        x3="2.73916"
                        xFract="0.60384139"
                        y3="16.69314"
                        yFract="0.99988244"
                        z3="29.57073"
                        zFract="0.69395871"/>
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                        id="a8"
                        x3="1.38035"
                        xFract="0.2850574"
                        y3="4.1721"
                        yFract="0.24989963"
                        z3="13.61837"
                        zFract="0.3195926"/>
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                        id="a9"
                        x3="1.38033"
                        xFract="0.28505593"
                        y3="12.51939"
                        yFract="0.74988398"
                        z3="13.61835"
                        zFract="0.31959213"/>
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                        id="a10"
                        x3="9.91101"
                        xFract="0.78503769"
                        y3="4.17204"
                        yFract="0.24989604"
                        z3="13.6179"
                        zFract="0.31958157"/>
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                        id="a11"
                        x3="9.91102"
                        xFract="0.78503812"
                        y3="12.51939"
                        yFract="0.74988398"
                        z3="13.61789"
                        zFract="0.31958134"/>
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                        id="a12"
                        x3="-1.4713"
                        xFract="0.35706174"
                        y3="4.26276"
                        yFract="0.25532997"
                        z3="29.5706"
                        zFract="0.69395566"/>
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                        id="a13"
                        x3="-1.43611"
                        xFract="0.35904899"
                        y3="12.47588"
                        yFract="0.74727782"
                        z3="29.56558"
                        zFract="0.69383785"/>
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                        id="a14"
                        x3="6.91048"
                        xFract="0.84834335"
                        y3="4.22419"
                        yFract="0.25301971"
                        z3="29.57195"
                        zFract="0.69398734"/>
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                        id="a15"
                        x3="6.94625"
                        xFract="0.8503619"
                        y3="12.43877"
                        yFract="0.74505502"
                        z3="29.56675"
                        zFract="0.69386531"/>
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                        id="a16"
                        x3="-1.29705"
                        xFract="0.12847181"
                        y3="5.71514"
                        yFract="0.34232434"
                        z3="13.64095"
                        zFract="0.3201225"/>
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                        id="a17"
                        x3="-1.29707"
                        xFract="0.12847123"
                        y3="14.06276"
                        yFract="0.84232845"
                        z3="13.64099"
                        zFract="0.32012344"/>
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                        id="a18"
                        x3="7.23395"
                        xFract="0.62847877"
                        y3="5.71513"
                        yFract="0.34232374"
                        z3="13.64093"
                        zFract="0.32012203"/>
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                        x3="7.23393"
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                        y3="14.06274"
                        yFract="0.84232725"
                        z3="13.64096"
                        zFract="0.32012274"/>
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                        id="a20"
                        x3="-4.20816"
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                        y3="5.71005"
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                        z3="29.55858"
                        zFract="0.69367358"/>
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                        id="a21"
                        x3="-4.22577"
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                        yFract="0.8432359"
                        z3="29.55952"
                        zFract="0.69369564"/>
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                        id="a22"
                        x3="4.37539"
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                        yFract="0.34055256"
                        z3="29.5540"
                        zFract="0.6935661"/>
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                        id="a23"
                        x3="4.3225"
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                        yFract="0.84272917"
                        z3="29.56142"
                        zFract="0.69374023"/>
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                        id="a24"
                        x3="4.0617"
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                        y3="2.63741"
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                        z3="13.61582"
                        zFract="0.31953276"/>
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                        id="a25"
                        x3="4.06168"
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                        y3="10.98501"
                        yFract="0.65797798"
                        z3="13.6158"
                        zFract="0.31953229"/>
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                        id="a26"
                        x3="12.59262"
                        xFract="0.9421784"
                        y3="2.63745"
                        yFract="0.15797746"
                        z3="13.61589"
                        zFract="0.3195344"/>
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                        id="a27"
                        x3="12.59259"
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                        y3="10.98505"
                        yFract="0.65798038"
                        z3="13.61587"
                        zFract="0.31953393"/>
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                        id="a28"
                        x3="-7.36958"
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                        y3="2.60913"
                        yFract="0.15628116"
                        z3="29.53382"
                        zFract="0.69309252"/>
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                        id="a29"
                        x3="-7.38698"
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                        y3="10.9771"
                        yFract="0.65750419"
                        z3="29.53488"
                        zFract="0.69311739"/>
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                        id="a30"
                        x3="1.14365"
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                        zFract="0.69305567"/>
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                        id="a31"
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                        yFract="0.65897109"
                        z3="29.53947"
                        zFract="0.69322511"/>
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                        x3="-0.27025"
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                        z3="13.6365"
                        zFract="0.32001807"/>
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                        x3="-0.27028"
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                        zFract="0.32001666"/>
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                        id="a34"
                        x3="8.26071"
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                        y3="1.59761"
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                        z3="13.63651"
                        zFract="0.32001831"/>
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                        id="a35"
                        x3="8.26072"
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                        yFract="0.59569864"
                        z3="13.63647"
                        zFract="0.32001737"/>
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                        x3="-3.20496"
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                        id="a42"
                        x3="11.56278"
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</module>
