<?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">6.4.1</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">05Apr23 (build May 28 2025 12:32:09) complex</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="10.20692578"
                        zFract="0.57617419"/>
                  <atom elementType="I"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.50807422"
                        zFract="0.42382581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="I2">
                  <atomArray count="2" elementType="I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.80894</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="10.2069257"
                        zFract="0.57617419"/>
                  <atom elementType="I"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.5080743"
                        zFract="0.42382581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="I2">
                  <atomArray count="2" elementType="I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.80894</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:potim">
                  <scalar dataType="xsd:double">0.0200</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">14.0000</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">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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="3">PAW_PBE|I|08Apr2002</array>
                  <array dictRef="cc:atomType" size="1">I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="128">-18.7408 -16.7438 -9.5038 -7.7893 -7.7893 -6.3226 -6.3226 -4.5997 -0.8611 -0.0142 0.1462 0.2241 0.2241 0.4313 0.4395 0.5637 0.7780 0.7780 0.8385 0.9171 0.9749 0.9749 0.9952 1.1434 1.1504 1.1504 1.1951 1.4558 1.4934 1.4934 1.5084 1.5111 1.5261 1.5835 1.6610 1.6610 1.7848 1.8003 1.8003 1.8768 2.1620 2.2084 2.2193 2.3811 2.3811 2.3815 2.4782 2.4782 2.5934 2.6038 2.6707 2.7687 2.7687 2.7932 2.8473 2.8473 2.8860 2.9871 3.0403 3.0403 3.0548 3.0902 3.1586 3.1586 3.1718 3.1718 3.2109 3.2794 3.3343 3.3588 3.3647 3.3647 3.3661 3.4228 3.4228 3.4627 3.5292 3.5354 3.5354 3.5671 3.5776 3.6234 3.7355 3.7355 3.7981 3.7981 3.8262 3.8490 3.8618 3.8618 3.8753 3.9377 3.9592 4.0680 4.0858 4.1055 4.2906 4.2939 4.4353 4.4353 4.4610 4.5563 4.5563 4.6287 4.6287 4.6473 4.6794 4.7572 4.7871 4.9006 4.9420 4.9420 4.9544 5.0020 5.0020 5.0138 5.0477 5.0477 5.0801 5.2130 5.2130 5.2220 5.2220 5.2422 5.2587 5.2703 5.2781 5.3002</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="128">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="6"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="13"
                          units="nonsi2:ev.angstrom-1">0.000000 0.000000 0.005215 0.000000 -0.000000 -0.005215 0.002080 0.000000 0.004826 -0.002080 0.000000 -0.004826 -0.002254 0.000000 0.004831 0.002254 0.000000 -0.004831 0.000000 0.002252 0.004831 0.000000 -0.002252 -0.004831 0.000000 -0.002251 0.004831 0.000000 0.002251 -0.004831 0.000000 0.000000 -0.193290 0.000000 -0.000000 0.193290 0.000000 -0.000000 0.219006 0.000000 0.000000 -0.219006 -0.002246 0.000000 0.004711 0.002246 0.000000 -0.004711 0.002250 0.000000 0.004831 -0.002250 0.000000 -0.004831 0.000000 -0.002252 0.004830 0.000000 0.002252 -0.004830 0.000000 0.002251 0.004831 0.000000 -0.002251 -0.004831 0.000000 -0.000000 0.219000 0.000000 0.000000 -0.219000 0.000000 0.000000 -0.193155 0.000000 -0.000000 0.193155</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5200"
                           xFract="0.50133333"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.4800"
                           xFract="0.49866667"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5200"
                           yFract="0.50133333"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.4800"
                           yFract="0.49866667"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.22693"
                           zFract="0.57730342"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.18693"
                           zFract="0.57504544"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5200"
                           xFract="0.50133333"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.4800"
                           xFract="0.49866667"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5200"
                           yFract="0.50133333"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.4800"
                           yFract="0.49866667"
                           z3="7.50807"
                           zFract="0.42382557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.52807"
                           zFract="0.42495456"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="I"
                           id="a1"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="10.20693"
                           zFract="0.57617443"/>
                     <atom elementType="I"
                           id="a2"
                           x3="7.5000"
                           xFract="0.5000"
                           y3="7.5000"
                           yFract="0.5000"
                           z3="7.48807"
                           zFract="0.42269658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                  </bondArray>
                  <formula concise="I2">
                     <atomArray count="2" elementType="I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">253.80894</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="6">f f f f/i f/i f/i</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">210.157329 0.199622 0.000143 0.018076 21.750840 21.965073</array>
                     <array dataType="xsd:double" dictRef="cc:displacement" size="36">-0.000005 0.000000 -0.707167 -0.000103 -0.000001 0.707046 0.713569 -0.000032 -0.005068 0.700549 -0.000032 -0.004962 0.000000 0.707088 -0.004447 0.000000 0.707097 -0.004447 -0.005061 -0.004447 -0.707014 -0.004968 -0.004447 -0.707136 0.700567 -0.000000 0.000049 -0.713587 0.000000 -0.000050 0.000000 0.707111 0.000000 -0.000000 -0.707102 -0.000000</array>
                     <array dataType="xsd:double" dictRef="cc:coords" size="6">7.500000 7.500000 10.206926 7.500000 7.500000 7.508074</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">1.38278946</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">1.38278946</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">1.38278946</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.0096</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2771417E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">15.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">17.715</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="10.2069257"
                        zFract="0.57617419"/>
                  <atom elementType="I"
                        id="a2"
                        x3="7.5000"
                        xFract="0.5000"
                        y3="7.5000"
                        yFract="0.5000"
                        z3="7.4880743"
                        zFract="0.42269683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
               </bondArray>
               <formula concise="I2">
                  <atomArray count="2" elementType="I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.80894</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
