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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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        id="vasp.outcar">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">100.47</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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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 a392" order="S"/>
                  <bond atomRefs2="a296 a328" order="S"/>
                  <bond atomRefs2="a297 a393" order="S"/>
                  <bond atomRefs2="a297 a329" 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 a400" order="S"/>
                  <bond atomRefs2="a305 a337" order="S"/>
                  <bond atomRefs2="a305 a401" 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 a630" order="S"/>
                  <bond atomRefs2="a310 a342" 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 a346" order="S"/>
                  <bond atomRefs2="a314 a634" order="S"/>
                  <bond atomRefs2="a315 a347" order="S"/>
                  <bond atomRefs2="a315 a635" order="S"/>
                  <bond atomRefs2="a316 a636" order="S"/>
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                  <bond atomRefs2="a318 a350" order="S"/>
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                  <bond atomRefs2="a322 a642" order="S"/>
                  <bond atomRefs2="a323 a643" order="S"/>
                  <bond atomRefs2="a323 a355" order="S"/>
                  <bond atomRefs2="a324 a644" order="S"/>
                  <bond atomRefs2="a324 a356" 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="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-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">2441.0000</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 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>
                     <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">-4202.95509864</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4202.84776076</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4202.90142970</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3377</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3500107E+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="-4.39338"
                        xFract="0.00030433"
                        y3="-0.00045"
                        yFract="-0.00002704"
                        z3="23.80931"
                        zFract="0.37539465"/>
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                        id="a2"
                        x3="-4.39338"
                        xFract="0.00030531"
                        y3="8.31932"
                        yFract="0.49997933"
                        z3="23.8094"
                        zFract="0.37539607"/>
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                        id="a3"
                        x3="4.06468"
                        xFract="0.50029846"
                        y3="-0.00046"
                        yFract="-0.00002765"
                        z3="23.80911"
                        zFract="0.3753915"/>
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                        id="a4"
                        x3="4.06468"
                        xFract="0.50029933"
                        y3="8.31932"
                        yFract="0.49997933"
                        z3="23.80919"
                        zFract="0.37539276"/>
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                        id="a5"
                        x3="-7.31072"
                        xFract="0.00115426"
                        y3="0.00443"
                        yFract="0.00026624"
                        z3="39.67875"
                        zFract="0.62560362"/>
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                        id="a6"
                        x3="-7.28206"
                        xFract="0.00302836"
                        y3="8.32338"
                        yFract="0.50022333"
                        z3="39.69522"
                        zFract="0.62586329"/>
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                        id="a7"
                        x3="1.12933"
                        xFract="0.49996951"
                        y3="-0.00254"
                        yFract="-0.00015265"
                        z3="39.66809"
                        zFract="0.62543554"/>
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                        id="a8"
                        x3="1.10947"
                        xFract="0.49877616"
                        y3="8.31262"
                        yFract="0.49957667"
                        z3="39.66632"
                        zFract="0.62540764"/>
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                        id="a9"
                        x3="-0.16445"
                        xFract="0.25029614"
                        y3="4.16033"
                        yFract="0.25002993"
                        z3="23.80927"
                        zFract="0.37539402"/>
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                        id="a10"
                        x3="-0.16445"
                        xFract="0.25029941"
                        y3="12.47998"
                        yFract="0.75002909"
                        z3="23.80957"
                        zFract="0.37539875"/>
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                        id="a11"
                        x3="8.29375"
                        xFract="0.75029975"
                        y3="4.16035"
                        yFract="0.25003113"
                        z3="23.80918"
                        zFract="0.3753926"/>
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                        id="a12"
                        x3="8.29374"
                        xFract="0.750302"
                        y3="12.47998"
                        yFract="0.75002909"
                        z3="23.80944"
                        zFract="0.3753967"/>
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                        id="a13"
                        x3="-3.09592"
                        xFract="0.2508103"
                        y3="4.24331"
                        yFract="0.25501691"
                        z3="39.72445"
                        zFract="0.62632416"/>
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                        id="a14"
                        x3="-3.11249"
                        xFract="0.24916951"
                        y3="12.46218"
                        yFract="0.74895933"
                        z3="39.6639"
                        zFract="0.62536948"/>
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                        id="a15"
                        x3="5.40774"
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                        y3="4.18658"
                        yFract="0.25160752"
                        z3="39.67696"
                        zFract="0.62557539"/>
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                        xFract="0.75027824"
                        y3="12.46891"
                        yFract="0.7493638"
                        z3="39.65907"
                        zFract="0.62529333"/>
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                        id="a17"
                        x3="-2.79248"
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                        y3="5.73512"
                        yFract="0.34467257"
                        z3="23.76247"
                        zFract="0.37465614"/>
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                        x3="-2.79249"
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                        y3="14.05485"
                        yFract="0.84467654"
                        z3="23.76245"
                        zFract="0.37465582"/>
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                        x3="5.66562"
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                        id="a20"
                        x3="5.66563"
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                        id="a21"
                        x3="-5.72681"
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                        zFract="0.62439746"/>
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                        z3="39.6156"
                        zFract="0.62460795"/>
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                        id="a23"
                        x3="2.73955"
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                        yFract="0.34514435"
                        z3="39.61603"
                        zFract="0.62461473"/>
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                        id="a24"
                        x3="2.7405"
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                        y3="14.0474"
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                        zFract="0.62468347"/>
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                        y3="2.58337"
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                        z3="23.7964"
                        zFract="0.3751911"/>
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                        id="a26"
                        x3="2.46248"
                        xFract="0.40544531"
                        y3="10.90297"
                        yFract="0.65525302"
                        z3="23.79634"
                        zFract="0.37519015"/>
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                        id="a27"
                        x3="10.92054"
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                        z3="23.79639"
                        zFract="0.37519094"/>
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                        id="a28"
                        x3="10.92053"
                        xFract="0.90544136"
                        y3="10.90299"
                        yFract="0.65525423"
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                        zFract="0.37519063"/>
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                        id="a29"
                        x3="-0.47048"
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                        z3="39.65604"
                        zFract="0.62524555"/>
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                        id="a30"
                        x3="-0.48001"
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                        id="a31"
                        x3="8.03984"
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               </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>
         </module>
      </module>
   </module>
</module>
