<?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 Jan 14 2019 09:46:23) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-06-25T22:06:24.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</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>
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                        yFract="0.10228563"
                        z3="10.96081998"
                        zFract="0.34801999"/>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1174.31699743</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-1174.31699743</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-1174.31699743</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.8882</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3018612E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">12.03036</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">14.0301</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.4948</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>
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                        x3="10.07877"
                        xFract="0.83777792"
                        y3="4.54728"
                        yFract="0.32410888"
                        z3="10.66677"
                        zFract="0.33868353"/>
                  <atom elementType="Mg"
                        id="a2"
                        x3="11.77841"
                        xFract="0.97905715"
                        y3="1.43508"
                        yFract="0.1022858"
                        z3="10.96082"
                        zFract="0.34801999"/>
                  <atom elementType="Mg"
                        id="a3"
                        x3="8.8154"
                        xFract="0.73276278"
                        y3="13.62526"
                        yFract="0.9711449"
                        z3="12.33044"
                        zFract="0.39150717"/>
                  <atom elementType="Mg"
                        id="a4"
                        x3="11.89303"
                        xFract="0.98858471"
                        y3="7.14334"
                        yFract="0.50914391"
                        z3="12.55953"
                        zFract="0.39878107"/>
                  <atom elementType="Mg"
                        id="a5"
                        x3="7.32539"
                        xFract="0.60890863"
                        y3="7.15438"
                        yFract="0.50993079"
                        z3="15.75927"
                        zFract="0.50037689"/>
                  <atom elementType="Mg"
                        id="a6"
                        x3="7.30038"
                        xFract="0.60682972"
                        y3="1.8174"
                        yFract="0.12953578"
                        z3="14.01396"
                        zFract="0.44496107"/>
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                        id="a7"
                        x3="10.32779"
                        xFract="0.85847722"
                        y3="7.15777"
                        yFract="0.51017242"
                        z3="15.76707"
                        zFract="0.50062455"/>
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                        id="a8"
                        x3="10.29062"
                        xFract="0.85538754"
                        y3="1.83038"
                        yFract="0.13046094"
                        z3="13.98306"
                        zFract="0.44397996"/>
                  <atom elementType="Mg"
                        id="a9"
                        x3="11.80696"
                        xFract="0.98143031"
                        y3="12.46819"
                        yFract="0.88867435"
                        z3="14.18381"
                        zFract="0.45035403"/>
                  <atom elementType="Mg"
                        id="a10"
                        x3="8.81973"
                        xFract="0.7331227"
                        y3="10.41798"
                        yFract="0.74254496"
                        z3="15.6037"
                        zFract="0.49543734"/>
                  <atom elementType="Mg"
                        id="a11"
                        x3="11.81886"
                        xFract="0.98241948"
                        y3="3.88048"
                        yFract="0.27658249"
                        z3="15.92416"
                        zFract="0.50561236"/>
                  <atom elementType="Mg"
                        id="a12"
                        x3="7.43681"
                        xFract="0.6181702"
                        y3="3.92506"
                        yFract="0.27975994"
                        z3="19.18073"
                        zFract="0.6090126"/>
                  <atom elementType="Mg"
                        id="a13"
                        x3="7.27768"
                        xFract="0.60494283"
                        y3="12.46589"
                        yFract="0.88851042"
                        z3="17.51283"
                        zFract="0.55605465"/>
                  <atom elementType="Mg"
                        id="a14"
                        x3="10.20346"
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                        y3="3.95545"
                        yFract="0.281926"
                        z3="19.20465"
                        zFract="0.60977209"/>
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                        y3="12.47932"
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                        z3="17.49459"
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                        x3="11.78036"
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                        y3="9.17287"
                        yFract="0.65379933"
                        z3="17.82786"
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                        y3="7.21522"
                        yFract="0.51426718"
                        z3="18.96258"
                        zFract="0.60208606"/>
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                        y3="1.82265"
                        yFract="0.12990998"
                        z3="17.32835"
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                        id="a21"
                        x3="8.75203"
                        xFract="0.72749527"
                        y3="12.83527"
                        yFract="0.9148381"
                        z3="20.54902"
                        zFract="0.65245755"/>
                  <atom elementType="Mg"
                        id="a22"
                        x3="8.78979"
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                        y3="5.13849"
                        yFract="0.36624757"
                        z3="13.68854"
                        zFract="0.43462857"/>
                  <atom elementType="Mg"
                        id="a23"
                        x3="7.21697"
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                        y3="10.34844"
                        yFract="0.73758847"
                        z3="12.32359"
                        zFract="0.39128967"/>
                  <atom elementType="Mg"
                        id="a24"
                        x3="1.20183"
                        xFract="0.09989975"
                        y3="10.3480"
                        yFract="0.73755711"
                        z3="12.32159"
                        zFract="0.39122617"/>
                  <atom elementType="Mg"
                        id="a25"
                        x3="5.79043"
                        xFract="0.4813181"
                        y3="12.46858"
                        yFract="0.88870215"
                        z3="14.18335"
                        zFract="0.45033942"/>
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                        id="a26"
                        x3="5.7935"
                        xFract="0.48157329"
                        y3="0.63629"
                        yFract="0.04535178"
                        z3="19.1825"
                        zFract="0.6090688"/>
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                        id="a27"
                        x3="2.78352"
                        xFract="0.23137462"
                        y3="1.82132"
                        yFract="0.12981518"
                        z3="17.32864"
                        zFract="0.55020638"/>
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                        id="a28"
                        x3="2.82814"
                        xFract="0.23508357"
                        y3="7.16889"
                        yFract="0.510965"
                        z3="18.96021"
                        zFract="0.60201081"/>
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                        id="a29"
                        x3="5.78757"
                        xFract="0.48108037"
                        y3="9.17719"
                        yFract="0.65410724"
                        z3="17.83901"
                        zFract="0.56641128"/>
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                        id="a30"
                        x3="4.28675"
                        xFract="0.35632766"
                        y3="12.47069"
                        yFract="0.88885254"
                        z3="17.50116"
                        zFract="0.55568411"/>
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                        id="a31"
                        x3="4.19395"
                        xFract="0.34861384"
                        y3="3.92688"
                        yFract="0.27988967"
                        z3="19.1852"
                        zFract="0.60915453"/>
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                        id="a32"
                        x3="1.2605"
                        xFract="0.10477658"
                        y3="12.46539"
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                        z3="17.52728"
                        zFract="0.55651346"/>
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                        y3="3.95808"
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                        z3="19.2050"
                        zFract="0.6097832"/>
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                        zFract="0.50466617"/>
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                        z3="20.84909"
                        zFract="0.66198515"/>
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                        z3="13.68845"
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                        z3="13.98253"
                        zFract="0.44396313"/>
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                        id="a38"
                        x3="4.30897"
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                        y3="7.15893"
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                        zFract="0.50030418"/>
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                        zFract="0.44504013"/>
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                        x3="2.79972"
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                        zFract="0.39163767"/>
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                        y3="4.54547"
                        yFract="0.32397987"
                        z3="10.66268"
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                        zFract="0.65232483"/>
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                        zFract="0.39138747"/>
                  <atom elementType="O"
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                        y3="2.09397"
                        yFract="0.1492484"
                        z3="16.08931"
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                  <bond atomRefs2="a110 a155" order="S"/>
                  <bond atomRefs2="a111 a156" order="S"/>
                  <bond atomRefs2="a112 a157" order="S"/>
                  <bond atomRefs2="a113 a145" order="S"/>
                  <bond atomRefs2="a114 a145" order="S"/>
                  <bond atomRefs2="a115 a157" order="S"/>
                  <bond atomRefs2="a116 a156" order="S"/>
                  <bond atomRefs2="a117 a155" order="S"/>
                  <bond atomRefs2="a118 a156" order="S"/>
                  <bond atomRefs2="a119 a155" order="S"/>
                  <bond atomRefs2="a120 a154" order="S"/>
                  <bond atomRefs2="a121 a159" order="S"/>
                  <bond atomRefs2="a122 a154" order="S"/>
                  <bond atomRefs2="a123 a152" order="S"/>
                  <bond atomRefs2="a124 a168" order="S"/>
                  <bond atomRefs2="a125 a150" order="S"/>
                  <bond atomRefs2="a126 a168" order="S"/>
                  <bond atomRefs2="a127 a150" order="S"/>
                  <bond atomRefs2="a128 a148" order="S"/>
                  <bond atomRefs2="a129 a149" order="S"/>
                  <bond atomRefs2="a130 a149" order="S"/>
                  <bond atomRefs2="a131 a148" order="S"/>
                  <bond atomRefs2="a132 a150" order="S"/>
                  <bond atomRefs2="a133 a168" order="S"/>
                  <bond atomRefs2="a134 a150" order="S"/>
                  <bond atomRefs2="a135 a168" order="S"/>
                  <bond atomRefs2="a136 a153" order="S"/>
                  <bond atomRefs2="a137 a154" order="S"/>
                  <bond atomRefs2="a138 a151" order="S"/>
                  <bond atomRefs2="a139 a152" order="S"/>
                  <bond atomRefs2="a140 a157" order="S"/>
                  <bond atomRefs2="a142 a151" order="S"/>
                  <bond atomRefs2="a143 a153" order="S"/>
                  <bond atomRefs2="a169 a171" order="S"/>
                  <bond atomRefs2="a169 a170" order="S"/>
                  <bond atomRefs2="a169 a172" order="S"/>
               </bondArray>
               <formula concise="CH2Mg48O97Si24">
                  <atomArray count="1 2 48 97 24" elementType="C H Mg O Si"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3404.6445000000044</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
