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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
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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="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 a624" order="S"/>
                  <bond atomRefs2="a304 a336" order="S"/>
                  <bond atomRefs2="a305 a625" order="S"/>
                  <bond atomRefs2="a305 a337" 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 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 a642" order="S"/>
                  <bond atomRefs2="a322 a354" order="S"/>
                  <bond atomRefs2="a323 a355" order="S"/>
                  <bond atomRefs2="a323 a643" order="S"/>
                  <bond atomRefs2="a324 a644" order="S"/>
                  <bond atomRefs2="a324 a356" order="S"/>
                  <bond atomRefs2="a325 a645" order="S"/>
                  <bond atomRefs2="a325 a357" 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 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 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">2423.0000</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">-4212.43159591</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-4212.40040394</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-4212.41599992</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.3876</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4297844E-01</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="-4.38535"
                        xFract="-0.0004237"
                        y3="-0.00217"
                        yFract="-0.00013041"
                        z3="23.69918"
                        zFract="0.37365826"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="-4.38545"
                        xFract="-0.00044391"
                        y3="8.31745"
                        yFract="0.49986694"
                        z3="23.69787"
                        zFract="0.37363761"/>
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                        id="a3"
                        x3="4.0724"
                        xFract="0.49954403"
                        y3="-0.00191"
                        yFract="-0.00011479"
                        z3="23.69824"
                        zFract="0.37364344"/>
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                        id="a4"
                        x3="4.07225"
                        xFract="0.49952687"
                        y3="8.3177"
                        yFract="0.49988197"
                        z3="23.69748"
                        zFract="0.37363146"/>
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                        id="a5"
                        x3="-7.30372"
                        xFract="0.00213191"
                        y3="0.00312"
                        yFract="0.00018751"
                        z3="39.73038"
                        zFract="0.62641765"/>
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                        id="a6"
                        x3="-7.33175"
                        xFract="0.00027835"
                        y3="8.31086"
                        yFract="0.49947089"
                        z3="39.71238"
                        zFract="0.62613385"/>
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                        id="a7"
                        x3="1.14175"
                        xFract="0.50122246"
                        y3="-0.01399"
                        yFract="-0.00084078"
                        z3="39.71559"
                        zFract="0.62618446"/>
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                        id="a8"
                        x3="1.12624"
                        xFract="0.49653953"
                        y3="8.31052"
                        yFract="0.49945046"
                        z3="39.37074"
                        zFract="0.62074731"/>
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                        id="a9"
                        x3="-0.1557"
                        xFract="0.24956634"
                        y3="4.16845"
                        yFract="0.25051793"
                        z3="23.69508"
                        zFract="0.37359362"/>
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                        id="a10"
                        x3="-0.15555"
                        xFract="0.24957193"
                        y3="12.48825"
                        yFract="0.7505261"
                        z3="23.69478"
                        zFract="0.37358889"/>
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                        id="a11"
                        x3="8.30279"
                        xFract="0.7495883"
                        y3="4.1682"
                        yFract="0.2505029"
                        z3="23.6951"
                        zFract="0.37359393"/>
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                        id="a12"
                        x3="8.3029"
                        xFract="0.74959152"
                        y3="12.48827"
                        yFract="0.7505273"
                        z3="23.6948"
                        zFract="0.3735892"/>
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                        id="a13"
                        x3="-3.13332"
                        xFract="0.24844291"
                        y3="4.1629"
                        yFract="0.25018438"
                        z3="39.71012"
                        zFract="0.62609822"/>
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                        id="a14"
                        x3="-3.11271"
                        xFract="0.24955807"
                        y3="12.49829"
                        yFract="0.75112949"
                        z3="39.70067"
                        zFract="0.62594922"/>
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                        id="a15"
                        x3="5.39633"
                        xFract="0.7526907"
                        y3="4.14178"
                        yFract="0.2489151"
                        z3="39.7119"
                        zFract="0.62612628"/>
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                        id="a16"
                        x3="5.4187"
                        xFract="0.75386032"
                        y3="12.51199"
                        yFract="0.75195284"
                        z3="39.69791"
                        zFract="0.62590571"/>
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                        id="a17"
                        x3="-2.83025"
                        xFract="0.09160846"
                        y3="5.68826"
                        yFract="0.34185635"
                        z3="23.70859"
                        zFract="0.37380663"/>
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                        id="a18"
                        x3="-2.82976"
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                        y3="14.00832"
                        yFract="0.84188015"
                        z3="23.70854"
                        zFract="0.37380584"/>
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                        id="a19"
                        x3="5.62804"
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                        z3="23.70851"
                        zFract="0.37380536"/>
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                        id="a20"
                        x3="5.62832"
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                        y3="14.00853"
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                        z3="23.70793"
                        zFract="0.37379622"/>
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                        id="a21"
                        x3="-5.7983"
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                        yFract="0.34003416"
                        z3="39.72263"
                        zFract="0.62629546"/>
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                        x3="-5.76774"
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                        yFract="0.83870815"
                        z3="39.7163"
                        zFract="0.62619566"/>
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                        id="a23"
                        x3="2.66136"
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                        zFract="0.62934853"/>
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                        id="a24"
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                        z3="39.77248"
                        zFract="0.62708143"/>
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                        id="a25"
                        x3="2.48026"
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                        y3="2.61344"
                        yFract="0.15706404"
                        z3="23.75084"
                        zFract="0.37447277"/>
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                        id="a26"
                        x3="2.4808"
                        xFract="0.40603052"
                        y3="10.93336"
                        yFract="0.65707942"
                        z3="23.75076"
                        zFract="0.37447151"/>
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                        id="a27"
                        x3="10.93809"
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                        y3="2.61267"
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                        z3="23.75124"
                        zFract="0.37447908"/>
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                        id="a28"
                        x3="10.93852"
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                        y3="10.93224"
                        yFract="0.65701211"
                        z3="23.75145"
                        zFract="0.37448239"/>
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                        id="a29"
                        x3="-0.42071"
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                        y3="2.65519"
                        yFract="0.15957315"
                        z3="39.63805"
                        zFract="0.62496191"/>
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                        id="a30"
                        x3="-0.4082"
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                        zFract="0.6260741"/>
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               <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>
         </module>
      </module>
   </module>
</module>
