<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        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"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-01-17T17:59:52.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.552135467</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.491083145</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">11.10183334363212</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">91.83</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="3.1221342"
                        xFract="0.23127617"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="7.63791884"
                        zFract="0.68833649"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="11.07635467"
                        xFract="0.76872384"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="3.4582804"
                        zFract="0.31166351"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="10.39820179"
                        xFract="0.73127616"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.63791884"
                        zFract="0.68833649"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="3.80028694"
                        xFract="0.26872384"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.4582804"
                        zFract="0.31166351"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="7.27606773"
                        xFract="0.5000"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="I"
                        id="a7"
                        x3="0.94431648"
                        xFract="0.08273123"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.14532817"
                        zFract="0.7340647"/>
                  <atom elementType="I"
                        id="a8"
                        x3="13.25417196"
                        xFract="0.91726875"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.95087107"
                        zFract="0.2659353"/>
                  <atom elementType="I"
                        id="a9"
                        x3="8.2203845"
                        xFract="0.58273125"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="8.14532817"
                        zFract="0.7340647"/>
                  <atom elementType="I"
                        id="a10"
                        x3="5.97810422"
                        xFract="0.41726875"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="2.95087107"
                        zFract="0.2659353"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.90185964"
                        xFract="0.14139563"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="4.88685081"
                        zFract="0.44040763"/>
                  <atom elementType="I"
                        id="a12"
                        x3="12.29662909"
                        xFract="0.85860437"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="6.20934843"
                        zFract="0.55959237"/>
                  <atom elementType="I"
                        id="a13"
                        x3="9.17792737"
                        xFract="0.64139563"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="4.88685081"
                        zFract="0.44040763"/>
                  <atom elementType="I"
                        id="a14"
                        x3="5.02056135"
                        xFract="0.35860437"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="6.20934843"
                        zFract="0.55959237"/>
                  <atom elementType="I"
                        id="a15"
                        x3="2.05709644"
                        xFract="0.14327422"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="0.87381748"
                        zFract="0.07874926"/>
                  <atom elementType="I"
                        id="a16"
                        x3="12.14139272"
                        xFract="0.85672581"
                        y3="2.24554157"
                        yFract="0.5000"
                        z3="10.22238198"
                        zFract="0.92125076"/>
                  <atom elementType="I"
                        id="a17"
                        x3="9.33316374"
                        xFract="0.64327419"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.87381748"
                        zFract="0.07874926"/>
                  <atom elementType="I"
                        id="a18"
                        x3="4.86532455"
                        xFract="0.35672578"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.22238198"
                        zFract="0.92125076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
               </bondArray>
               <formula concise="I12Sn6">
                  <atomArray count="12 6" elementType="I Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2235.1136399999996</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-03</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">168.0000</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="2">PAW_PBE Sn_d 06Sep2000|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Sn I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">118.710 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">14.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">6 12</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1920">-18.4275 -18.4275 -18.4272 -18.4272 -18.4250 -18.4250 -18.4245 -18.4245 -18.4181 -18.4181 -18.4168 -18.4168 -18.4122 -18.4122 -18.4121 -18.4120 -18.4099 -18.4099 -18.4089 -18.4089 -18.1908 -18.1907 -18.1753 -18.1753 -18.1741 -18.1741 -18.1540 -18.1540 -18.1533 -18.1533 -9.7159 -9.6285 -9.3006 -9.1941 -9.1155 -9.0620 -9.0374 -8.9970 -8.8120 -8.7967 -8.7399 -8.6387 -3.8225 -3.7972 -3.6281 -3.2305 -3.1825 -2.8420 -0.4420 -0.3429 -0.0217 -0.0114 0.2320 0.3632 0.4198 0.4457 0.5670 0.6429 0.7766 0.9756 1.0312 1.1445 1.1518 1.1828 1.2517 1.3272 1.4269 1.5552 1.5811 1.6130 1.6171 1.6364 1.7305 1.7339 1.7425 1.9309 1.9613 1.9918 2.0771 2.0956 2.1274 2.2767 2.6323 2.6870 4.6019 4.9190 5.0096 5.0122 5.4643 5.5022 5.5168 5.5254 5.5473 5.5666 5.8732 5.9204 6.1256 6.1370 6.2728 6.4785 6.5430 6.7571 7.4975 8.1993 8.2445 8.5116 8.6208 8.6979 9.3148 9.3450 9.5567 9.5941 9.9155 9.9901 10.0448 10.0468 10.1770 10.3680 10.3865 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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">-50.26383238</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-50.26383238</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-50.26383238</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">3.7196</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.6910199E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">14.873022326526657</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.504975315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">11.303491186327701</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">91.49</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Sn"
                        id="a1"
                        x3="3.28032"
                        xFract="0.23568193"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="7.77182"
                        zFract="0.68690099"/>
                  <atom elementType="Sn"
                        id="a2"
                        x3="11.26512"
                        xFract="0.76431781"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="3.57233"
                        zFract="0.31309919"/>
                  <atom elementType="Sn"
                        id="a3"
                        x3="10.7168"
                        xFract="0.73568217"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="7.79452"
                        zFract="0.68690088"/>
                  <atom elementType="Sn"
                        id="a4"
                        x3="3.82864"
                        xFract="0.26431757"
                        y3="-0.0000"
                        yFract="0.0000"
                        z3="3.54963"
                        zFract="0.3130993"/>
                  <atom elementType="Sn"
                        id="a5"
                        x3="-0.0000"
                        xFract="-0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="-0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Sn"
                        id="a6"
                        x3="7.43648"
                        xFract="0.50000023"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="0.0227"
                        zFract="-0.00000011"/>
                  <atom elementType="I"
                        id="a7"
                        x3="1.10558"
                        xFract="0.09062959"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="8.36494"
                        zFract="0.73997818"/>
                  <atom elementType="I"
                        id="a8"
                        x3="13.43987"
                        xFract="0.90937083"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.97921"
                        zFract="0.26002199"/>
                  <atom elementType="I"
                        id="a9"
                        x3="8.54205"
                        xFract="0.59062915"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="8.38764"
                        zFract="0.73997808"/>
                  <atom elementType="I"
                        id="a10"
                        x3="6.00339"
                        xFract="0.40937059"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="2.95651"
                        zFract="0.2600221"/>
                  <atom elementType="I"
                        id="a11"
                        x3="1.97064"
                        xFract="0.14228554"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="5.02835"
                        zFract="0.44446438"/>
                  <atom elementType="I"
                        id="a12"
                        x3="12.5748"
                        xFract="0.8577142"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="6.3158"
                        zFract="0.5555358"/>
                  <atom elementType="I"
                        id="a13"
                        x3="9.40712"
                        xFract="0.64228577"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.05105"
                        zFract="0.44446427"/>
                  <atom elementType="I"
                        id="a14"
                        x3="5.13833"
                        xFract="0.35771464"
                        y3="-0.0000"
                        yFract="0.0000"
                        z3="6.2931"
                        zFract="0.55553591"/>
                  <atom elementType="I"
                        id="a15"
                        x3="2.02906"
                        xFract="0.13835332"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="0.99511"
                        zFract="0.08751666"/>
                  <atom elementType="I"
                        id="a16"
                        x3="12.51638"
                        xFract="0.86164642"
                        y3="2.25249"
                        yFract="0.50000052"
                        z3="10.34904"
                        zFract="0.91248352"/>
                  <atom elementType="I"
                        id="a17"
                        x3="9.46554"
                        xFract="0.63835356"
                        y3="-0.0000"
                        yFract="0.0000"
                        z3="1.01781"
                        zFract="0.08751655"/>
                  <atom elementType="I"
                        id="a18"
                        x3="5.07991"
                        xFract="0.36164684"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="10.32633"
                        zFract="0.91248275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
               </bondArray>
               <formula concise="I12Sn6">
                  <atomArray count="12 6" elementType="I Sn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2235.1136399999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
