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                  <bond atomRefs2="a294 a326" order="S"/>
                  <bond atomRefs2="a294 a390" 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"/>
                  <bond atomRefs2="a298 a330" order="S"/>
                  <bond atomRefs2="a298 a394" 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 a624" order="S"/>
                  <bond atomRefs2="a305 a337" order="S"/>
                  <bond atomRefs2="a305 a625" order="S"/>
                  <bond atomRefs2="a306 a626" order="S"/>
                  <bond atomRefs2="a306 a338" order="S"/>
                  <bond atomRefs2="a307 a627" order="S"/>
                  <bond atomRefs2="a307 a339" order="S"/>
                  <bond atomRefs2="a308 a628" order="S"/>
                  <bond atomRefs2="a308 a340" order="S"/>
                  <bond atomRefs2="a309 a629" order="S"/>
                  <bond atomRefs2="a309 a341" order="S"/>
                  <bond atomRefs2="a310 a342" order="S"/>
                  <bond atomRefs2="a310 a630" order="S"/>
                  <bond atomRefs2="a311 a343" order="S"/>
                  <bond atomRefs2="a311 a631" order="S"/>
                  <bond atomRefs2="a312 a344" order="S"/>
                  <bond atomRefs2="a312 a632" order="S"/>
                  <bond atomRefs2="a313 a345" order="S"/>
                  <bond atomRefs2="a313 a633" order="S"/>
                  <bond atomRefs2="a314 a634" order="S"/>
                  <bond atomRefs2="a314 a346" order="S"/>
                  <bond atomRefs2="a315 a635" order="S"/>
                  <bond atomRefs2="a315 a347" order="S"/>
                  <bond atomRefs2="a316 a636" order="S"/>
                  <bond atomRefs2="a316 a348" order="S"/>
                  <bond atomRefs2="a317 a637" order="S"/>
                  <bond atomRefs2="a317 a349" order="S"/>
                  <bond atomRefs2="a318 a350" order="S"/>
                  <bond atomRefs2="a318 a638" order="S"/>
                  <bond atomRefs2="a319 a351" order="S"/>
                  <bond atomRefs2="a319 a639" order="S"/>
                  <bond atomRefs2="a320 a640" order="S"/>
                  <bond atomRefs2="a320 a352" order="S"/>
                  <bond atomRefs2="a321 a641" order="S"/>
                  <bond atomRefs2="a321 a353" order="S"/>
                  <bond atomRefs2="a322 a354" order="S"/>
                  <bond atomRefs2="a322 a642" order="S"/>
                  <bond atomRefs2="a323 a355" order="S"/>
                  <bond atomRefs2="a323 a643" 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 a362" order="S"/>
                  <bond atomRefs2="a330 a650" order="S"/>
                  <bond atomRefs2="a331 a363" order="S"/>
                  <bond atomRefs2="a331 a651" order="S"/>
                  <bond atomRefs2="a332 a652" order="S"/>
                  <bond atomRefs2="a332 a364" 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 a656" 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="a354 a672" order="S"/>
                  <bond atomRefs2="a355 a673" order="S"/>
                  <bond atomRefs2="a358 a676" order="S"/>
                  <bond atomRefs2="a359 a677" order="S"/>
                  <bond atomRefs2="a360 a682" order="S"/>
                  <bond atomRefs2="a361 a683" order="S"/>
                  <bond atomRefs2="a364 a686" order="S"/>
                  <bond atomRefs2="a365 a687" order="S"/>
               </bondArray>
               <formula concise="C256H352F32I63N32Sn16">
                  <atomArray count="256 352 32 63 32 16" elementType="C H F I N Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">14025.244112400165</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">2425.0000</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">16 63 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="1">1</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">-7102.62800888</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-7102.59565500</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-7102.61183194</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.1396</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1061736E+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="12.52063"
                        xFract="0.99871539"
                        y3="16.63687"
                        yFract="0.99985228"
                        z3="23.67591"
                        zFract="0.37329137"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="12.52057"
                        xFract="0.99872189"
                        y3="8.31723"
                        yFract="0.49985372"
                        z3="23.67683"
                        zFract="0.37330587"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="4.06258"
                        xFract="0.49872348"
                        y3="16.63703"
                        yFract="0.99986189"
                        z3="23.67626"
                        zFract="0.37329689"/>
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                        id="a4"
                        x3="4.06184"
                        xFract="0.49866347"
                        y3="8.31742"
                        yFract="0.49986514"
                        z3="23.67477"
                        zFract="0.3732734"/>
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                        id="a5"
                        x3="-7.29767"
                        xFract="0.00294856"
                        y3="0.02728"
                        yFract="0.00163949"
                        z3="39.77241"
                        zFract="0.62708033"/>
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                        id="a6"
                        x3="-7.31249"
                        xFract="0.00185581"
                        y3="8.32046"
                        yFract="0.50004784"
                        z3="39.75257"
                        zFract="0.62676752"/>
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                        id="a7"
                        x3="1.15031"
                        xFract="0.50221566"
                        y3="16.61642"
                        yFract="0.99862326"
                        z3="39.7602"
                        zFract="0.62688782"/>
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                        id="a8"
                        x3="1.11724"
                        xFract="0.49981986"
                        y3="8.39333"
                        yFract="0.50442722"
                        z3="39.71983"
                        zFract="0.62625131"/>
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                        id="a9"
                        x3="-0.16358"
                        xFract="0.24882859"
                        y3="4.15847"
                        yFract="0.24991815"
                        z3="23.67018"
                        zFract="0.37320103"/>
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                        id="a10"
                        x3="-0.16327"
                        xFract="0.2488491"
                        y3="12.47871"
                        yFract="0.74995276"
                        z3="23.67038"
                        zFract="0.37320418"/>
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                        id="a11"
                        x3="8.29514"
                        xFract="0.74886283"
                        y3="4.15898"
                        yFract="0.2499488"
                        z3="23.67008"
                        zFract="0.37319945"/>
                  <atom elementType="Sn"
                        id="a12"
                        x3="8.2953"
                        xFract="0.74886606"
                        y3="12.47899"
                        yFract="0.74996959"
                        z3="23.66951"
                        zFract="0.37319046"/>
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                        id="a13"
                        x3="-3.12649"
                        xFract="0.24927488"
                        y3="4.19692"
                        yFract="0.25222894"
                        z3="39.74933"
                        zFract="0.62671643"/>
                  <atom elementType="Sn"
                        id="a14"
                        x3="-3.13992"
                        xFract="0.24868234"
                        y3="12.53554"
                        yFract="0.75336816"
                        z3="39.76777"
                        zFract="0.62700717"/>
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                        id="a15"
                        x3="5.38335"
                        xFract="0.75199263"
                        y3="4.15081"
                        yFract="0.24945779"
                        z3="39.71824"
                        zFract="0.62622624"/>
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                        id="a16"
                        x3="5.41352"
                        xFract="0.75419941"
                        y3="12.51447"
                        yFract="0.75210189"
                        z3="39.7570"
                        zFract="0.62683736"/>
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                        id="a17"
                        x3="-2.86123"
                        xFract="0.08989918"
                        y3="5.65764"
                        yFract="0.34001614"
                        z3="23.71977"
                        zFract="0.3739829"/>
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                        id="a18"
                        x3="-2.86035"
                        xFract="0.08995131"
                        y3="13.97802"
                        yFract="0.84005917"
                        z3="23.71978"
                        zFract="0.37398305"/>
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                        id="a19"
                        x3="5.59707"
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                        y3="5.65815"
                        yFract="0.34004679"
                        z3="23.71969"
                        zFract="0.37398164"/>
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                        id="a20"
                        x3="5.59789"
                        xFract="0.58995521"
                        y3="13.97817"
                        yFract="0.84006818"
                        z3="23.7195"
                        zFract="0.37397864"/>
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                        id="a21"
                        x3="-5.81582"
                        xFract="0.09024375"
                        y3="5.66143"
                        yFract="0.34024391"
                        z3="39.74457"
                        zFract="0.62664138"/>
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                        id="a22"
                        x3="-5.81801"
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                        yFract="0.84118962"
                        z3="39.74379"
                        zFract="0.62662908"/>
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                        id="a23"
                        x3="2.6658"
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                        y3="5.73676"
                        yFract="0.34477113"
                        z3="39.87515"
                        zFract="0.6287002"/>
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                        id="a24"
                        x3="2.67164"
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                        y3="13.9674"
                        yFract="0.83942092"
                        z3="39.79024"
                        zFract="0.62736145"/>
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                        id="a25"
                        x3="2.54565"
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                        y3="2.67893"
                        yFract="0.16099989"
                        z3="23.67753"
                        zFract="0.37331691"/>
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                        id="a26"
                        x3="2.54625"
                        xFract="0.40909537"
                        y3="10.99947"
                        yFract="0.66105254"
                        z3="23.67712"
                        zFract="0.37331045"/>
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                        id="a27"
                        x3="11.00386"
                        xFract="0.9090735"
                        y3="2.67879"
                        yFract="0.16099148"
                        z3="23.67789"
                        zFract="0.37332259"/>
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                        id="a28"
                        x3="11.00444"
                        xFract="0.90911248"
                        y3="10.99869"
                        yFract="0.66100566"
                        z3="23.67832"
                        zFract="0.37332937"/>
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                        id="a29"
                        x3="-0.43672"
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                        y3="2.59771"
                        yFract="0.15611868"
                        z3="39.63696"
                        zFract="0.62494473"/>
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                        id="a30"
                        x3="-0.44089"
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                        zFract="0.62574473"/>
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                        id="a31"
                        x3="8.04637"
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                        y3="2.65376"
                        yFract="0.15948721"
                        z3="39.69668"
                        zFract="0.62588631"/>
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                        zFract="0.62625888"/>
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                        x3="-1.69477"
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                        x3="-1.69508"
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                        zFract="0.373111"/>
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            </molecule>
         </module>
      </module>
   </module>
</module>
