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                  <bond atomRefs2="a290 a386" order="S"/>
                  <bond atomRefs2="a291 a323" order="S"/>
                  <bond atomRefs2="a291 a387" order="S"/>
                  <bond atomRefs2="a292 a324" order="S"/>
                  <bond atomRefs2="a292 a388" order="S"/>
                  <bond atomRefs2="a293 a325" order="S"/>
                  <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 a392" order="S"/>
                  <bond atomRefs2="a296 a328" order="S"/>
                  <bond atomRefs2="a297 a329" order="S"/>
                  <bond atomRefs2="a297 a393" 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="a300 a396" order="S"/>
                  <bond atomRefs2="a301 a333" order="S"/>
                  <bond atomRefs2="a301 a397" order="S"/>
                  <bond atomRefs2="a302 a334" order="S"/>
                  <bond atomRefs2="a302 a398" order="S"/>
                  <bond atomRefs2="a303 a335" order="S"/>
                  <bond atomRefs2="a303 a399" order="S"/>
                  <bond atomRefs2="a304 a336" order="S"/>
                  <bond atomRefs2="a304 a400" order="S"/>
                  <bond atomRefs2="a305 a337" order="S"/>
                  <bond atomRefs2="a305 a401" order="S"/>
                  <bond atomRefs2="a306 a338" order="S"/>
                  <bond atomRefs2="a306 a626" order="S"/>
                  <bond atomRefs2="a307 a627" order="S"/>
                  <bond atomRefs2="a307 a339" order="S"/>
                  <bond atomRefs2="a308 a340" order="S"/>
                  <bond atomRefs2="a308 a628" order="S"/>
                  <bond atomRefs2="a309 a629" order="S"/>
                  <bond atomRefs2="a309 a341" order="S"/>
                  <bond atomRefs2="a310 a630" order="S"/>
                  <bond atomRefs2="a310 a342" order="S"/>
                  <bond atomRefs2="a311 a631" order="S"/>
                  <bond atomRefs2="a311 a343" order="S"/>
                  <bond atomRefs2="a312 a632" order="S"/>
                  <bond atomRefs2="a312 a344" order="S"/>
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                  <bond atomRefs2="a313 a633" order="S"/>
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                  <bond atomRefs2="a323 a355" order="S"/>
                  <bond atomRefs2="a324 a356" order="S"/>
                  <bond atomRefs2="a324 a644" order="S"/>
                  <bond atomRefs2="a325 a357" order="S"/>
                  <bond atomRefs2="a325 a645" order="S"/>
                  <bond atomRefs2="a326 a646" order="S"/>
                  <bond atomRefs2="a326 a358" order="S"/>
                  <bond atomRefs2="a327 a647" order="S"/>
                  <bond atomRefs2="a327 a359" order="S"/>
                  <bond atomRefs2="a328 a648" order="S"/>
                  <bond atomRefs2="a328 a360" order="S"/>
                  <bond atomRefs2="a329 a649" order="S"/>
                  <bond atomRefs2="a329 a361" order="S"/>
                  <bond atomRefs2="a330 a650" order="S"/>
                  <bond atomRefs2="a330 a362" order="S"/>
                  <bond atomRefs2="a331 a651" order="S"/>
                  <bond atomRefs2="a331 a363" order="S"/>
                  <bond atomRefs2="a332 a364" order="S"/>
                  <bond atomRefs2="a332 a652" order="S"/>
                  <bond atomRefs2="a333 a365" order="S"/>
                  <bond atomRefs2="a333 a653" order="S"/>
                  <bond atomRefs2="a334 a366" order="S"/>
                  <bond atomRefs2="a334 a654" order="S"/>
                  <bond atomRefs2="a335 a367" order="S"/>
                  <bond atomRefs2="a335 a655" order="S"/>
                  <bond atomRefs2="a336 a368" order="S"/>
                  <bond atomRefs2="a336 a656" order="S"/>
                  <bond atomRefs2="a337 a369" order="S"/>
                  <bond atomRefs2="a337 a657" order="S"/>
                  <bond atomRefs2="a338 a658" order="S"/>
                  <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="a360 a678" order="S"/>
                  <bond atomRefs2="a361 a679" order="S"/>
                  <bond atomRefs2="a362 a684" order="S"/>
                  <bond atomRefs2="a363 a685" order="S"/>
                  <bond atomRefs2="a366 a688" order="S"/>
                  <bond atomRefs2="a367 a689" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I64N32Sn17">
                  <atomArray count="256 352 32 64 32 17" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14270.858582400166</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">2447.0000</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">0.20</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">17 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">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</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">-4217.77218667</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4217.37914718</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4217.57566693</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5126</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3487956E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">16.916244507</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">16.639328003</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">64.49797058072606</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">100.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="12.53513"
                        xFract="0.99944445"
                        y3="0.00501"
                        yFract="0.00030109"
                        z3="23.66418"
                        zFract="0.37310643"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="12.52177"
                        xFract="0.99943923"
                        y3="8.32306"
                        yFract="0.50020409"
                        z3="23.73602"
                        zFract="0.37423911"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="4.06628"
                        xFract="0.5004862"
                        y3="0.01188"
                        yFract="0.00071397"
                        z3="23.81764"
                        zFract="0.37552599"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="4.05609"
                        xFract="0.49897182"
                        y3="8.31913"
                        yFract="0.49996791"
                        z3="23.73413"
                        zFract="0.37420931"/>
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                        id="a5"
                        x3="-7.33427"
                        xFract="0.00069999"
                        y3="16.6355"
                        yFract="0.99976994"
                        z3="39.76463"
                        zFract="0.62695766"/>
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                        id="a6"
                        x3="-7.32281"
                        xFract="0.0005526"
                        y3="8.31563"
                        yFract="0.49975756"
                        z3="39.6891"
                        zFract="0.6257668"/>
                  <atom elementType="Sn"
                        id="a7"
                        x3="1.13103"
                        xFract="0.49944173"
                        y3="16.62732"
                        yFract="0.99927834"
                        z3="39.61056"
                        zFract="0.62452848"/>
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                        id="a8"
                        x3="1.14276"
                        xFract="0.50101777"
                        y3="8.32188"
                        yFract="0.50013318"
                        z3="39.69138"
                        zFract="0.62580275"/>
                  <atom elementType="Sn"
                        id="a9"
                        x3="-0.16276"
                        xFract="0.24952893"
                        y3="4.17459"
                        yFract="0.25088693"
                        z3="23.72987"
                        zFract="0.37414214"/>
                  <atom elementType="Sn"
                        id="a10"
                        x3="-0.16485"
                        xFract="0.24940527"
                        y3="12.46306"
                        yFract="0.74901222"
                        z3="23.72986"
                        zFract="0.37414198"/>
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                        id="a11"
                        x3="8.29847"
                        xFract="0.7494347"
                        y3="4.18063"
                        yFract="0.25124993"
                        z3="23.70442"
                        zFract="0.37374088"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="8.2823"
                        xFract="0.74835607"
                        y3="12.4442"
                        yFract="0.74787876"
                        z3="23.69318"
                        zFract="0.37356366"/>
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                        id="a13"
                        x3="-3.08073"
                        xFract="0.25160396"
                        y3="4.19524"
                        yFract="0.25212797"
                        z3="39.7149"
                        zFract="0.62617358"/>
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                        id="a14"
                        x3="-3.10144"
                        xFract="0.25058239"
                        y3="12.45764"
                        yFract="0.74868649"
                        z3="39.73346"
                        zFract="0.62646621"/>
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                        id="a15"
                        x3="5.36632"
                        xFract="0.75086785"
                        y3="4.17556"
                        yFract="0.25094523"
                        z3="39.70743"
                        zFract="0.62605581"/>
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                        id="a16"
                        x3="5.36134"
                        xFract="0.75040145"
                        y3="12.46623"
                        yFract="0.74920273"
                        z3="39.69168"
                        zFract="0.62580748"/>
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                        id="a17"
                        x3="2.57743"
                        xFract="0.49826379"
                        y3="0.03021"
                        yFract="0.00181558"
                        z3="31.67331"
                        zFract="0.49938411"/>
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                        id="a18"
                        x3="-2.83738"
                        xFract="0.09158383"
                        y3="5.69589"
                        yFract="0.34231491"
                        z3="23.74493"
                        zFract="0.37437959"/>
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                        id="a19"
                        x3="-2.83517"
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                        y3="14.00567"
                        yFract="0.84172089"
                        z3="23.72402"
                        zFract="0.37404991"/>
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                        id="a20"
                        x3="5.61841"
                        xFract="0.59148506"
                        y3="5.69245"
                        yFract="0.34210817"
                        z3="23.74851"
                        zFract="0.37443603"/>
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                        id="a21"
                        x3="5.63089"
                        xFract="0.59195481"
                        y3="14.0196"
                        yFract="0.84255806"
                        z3="23.72397"
                        zFract="0.37404912"/>
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                        id="a22"
                        x3="-5.77242"
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                        y3="5.68733"
                        yFract="0.34180046"
                        z3="39.68183"
                        zFract="0.62565218"/>
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                        id="a23"
                        x3="-5.76436"
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                        y3="14.00362"
                        yFract="0.84159769"
                        z3="39.68541"
                        zFract="0.62570862"/>
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                        id="a24"
                        x3="2.6840"
                        xFract="0.59205859"
                        y3="5.67798"
                        yFract="0.34123854"
                        z3="39.68504"
                        zFract="0.62570279"/>
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                        id="a25"
                        x3="2.69034"
                        xFract="0.59229304"
                        y3="13.99613"
                        yFract="0.84114755"
                        z3="39.67219"
                        zFract="0.62550019"/>
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                        id="a26"
                        x3="2.51039"
                        xFract="0.40784787"
                        y3="2.64592"
                        yFract="0.15901604"
                        z3="23.7570"
                        zFract="0.37456989"/>
                  <atom elementType="I"
                        id="a27"
                        x3="2.51918"
                        xFract="0.40824037"
                        y3="10.96633"
                        yFract="0.65906087"
                        z3="23.74536"
                        zFract="0.37438637"/>
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                        id="a28"
                        x3="10.96389"
                        xFract="0.90737827"
                        y3="2.63622"
                        yFract="0.15843308"
                        z3="23.73902"
                        zFract="0.37428641"/>
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                        id="a29"
                        x3="10.97269"
                        xFract="0.90790361"
                        y3="10.9535"
                        yFract="0.65828981"
                        z3="23.73949"
                        zFract="0.37429382"/>
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</module>
