<?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">
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               </parameter>
               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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>
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                        y3="6.844915"
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                        z3="1.368983"
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                        id="a21"
                        x3="7.74413734"
                        xFract="0.66666667"
                        y3="5.475932"
                        yFract="0.5000"
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                        id="a26"
                        x3="5.80810298"
                        xFract="0.5000"
                        y3="1.368983"
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                        z3="2.737966"
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                        id="a27"
                        x3="9.68017159"
                        xFract="0.83333333"
                        y3="1.368983"
                        yFract="0.1250"
                        z3="2.737966"
                        zFract="0.1368983"/>
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                  <bond atomRefs2="a69 a72" order="S"/>
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                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a84" order="S"/>
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                  <bond atomRefs2="a84 a88" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
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               <parameter dictRef="v:nwrite">
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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                         dictRef="v:pseudopotential"
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0.006211 -0.004872 0.001189 0.001337 -0.001410 0.004589 0.001432 -0.005426 -0.002895 -0.013794 -0.002229 0.007128 0.000982 -0.006076 -0.000392 0.000768 0.011031 0.001134 0.004345 0.008902 -0.006349 0.000587 0.004382 -0.001226 -0.005024 0.002262 -0.006438 -0.004894 -0.002584 0.004062 0.001037 -0.002213 0.003885 -0.004172 -0.007511 -0.000178 0.004506 0.013173 -0.004031 -0.000849 0.002402 0.008664 0.015715 0.000610 0.006182 0.009650 0.010745 0.002867 0.003758 -0.005969 0.005106 0.004452 0.003490 0.000072 -0.004188</matrix>
               </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">-689.64361133</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-689.58872263</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-689.61616698</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.5992</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1031015E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.616205953</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.951864001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</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="Ir"
                        id="a1"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a2"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a3"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a4"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a5"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a6"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a8"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a10"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a11"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a12"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Ir"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a14"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a15"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a17"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a18"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="2.73797"
                        yFract="0.25000037"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a20"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a21"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="5.47593"
                        yFract="0.49999982"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a22"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a23"
                        x3="3.87207"
                        xFract="0.33333345"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a24"
                        x3="7.74414"
                        xFract="0.6666669"
                        y3="8.2139"
                        yFract="0.75000018"
                        z3="1.36898"
                        zFract="0.068449"/>
                  <atom elementType="Ir"
                        id="a25"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a26"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a27"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="1.36898"
                        yFract="0.12499973"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a28"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a29"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a30"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="4.10695"
                        yFract="0.37500009"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a31"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a32"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a33"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="6.84492"
                        yFract="0.62500046"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a34"
                        x3="1.93603"
                        xFract="0.16666629"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a35"
                        x3="5.8081"
                        xFract="0.49999974"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a36"
                        x3="9.68017"
                        xFract="0.83333319"
                        y3="9.58288"
                        yFract="0.87499991"
                        z3="2.73797"
                        zFract="0.1368985"/>
                  <atom elementType="Ir"
                        id="a37"
                        x3="0.00262"
                        xFract="0.00022555"
                        y3="0.00357"
                        yFract="0.00032597"
                        z3="4.07438"
                        zFract="0.203719"/>
                  <atom elementType="Ir"
                        id="a38"
                        x3="3.87361"
                        xFract="0.33346602"
                        y3="0.0050"
                        yFract="0.00045654"
                        z3="4.06951"
                        zFract="0.2034755"/>
                  <atom elementType="Ir"
                        id="a39"
                        x3="7.74132"
                        xFract="0.66642413"
                        y3="-0.00205"
                        yFract="-0.00018718"
                        z3="4.07474"
                        zFract="0.203737"/>
                  <atom elementType="Ir"
                        id="a40"
                        x3="0.00012"
                        xFract="0.00001033"
                        y3="2.73729"
                        yFract="0.24993828"
                        z3="4.06822"
                        zFract="0.203411"/>
                  <atom elementType="Ir"
                        id="a41"
                        x3="3.87534"
                        xFract="0.33361495"
                        y3="2.74342"
                        yFract="0.250498"
                        z3="4.11251"
                        zFract="0.2056255"/>
                  <atom elementType="Ir"
                        id="a42"
                        x3="7.74948"
                        xFract="0.6671266"
                        y3="2.73043"
                        yFract="0.2493119"
                        z3="4.06374"
                        zFract="0.203187"/>
                  <atom elementType="Ir"
                        id="a43"
                        x3="0.00151"
                        xFract="0.00012999"
                        y3="5.47729"
                        yFract="0.500124"
                        z3="4.06802"
                        zFract="0.203401"/>
                  <atom elementType="Ir"
                        id="a44"
                        x3="3.86948"
                        xFract="0.33311049"
                        y3="5.47456"
                        yFract="0.49987472"
                        z3="4.14144"
                        zFract="0.207072"/>
                  <atom elementType="Ir"
                        id="a45"
                        x3="7.74278"
                        xFract="0.66654982"
                        y3="5.4742"
                        yFract="0.49984185"
                        z3="4.06994"
                        zFract="0.203497"/>
                  <atom elementType="Ir"
                        id="a46"
                        x3="-0.00874"
                        xFract="-0.0007524"
                        y3="8.22281"
                        yFract="0.75081374"
                        z3="4.06912"
                        zFract="0.203456"/>
                  <atom elementType="Ir"
                        id="a47"
                        x3="3.86891"
                        xFract="0.33306142"
                        y3="8.20721"
                        yFract="0.74938933"
                        z3="4.07726"
                        zFract="0.203863"/>
                  <atom elementType="Ir"
                        id="a48"
                        x3="7.74059"
                        xFract="0.66636129"
                        y3="8.21091"
                        yFract="0.74972717"
                        z3="4.07298"
                        zFract="0.203649"/>
                  <atom elementType="Ir"
                        id="a49"
                        x3="1.94301"
                        xFract="0.16726718"
                        y3="1.36902"
                        yFract="0.12500338"
                        z3="5.48514"
                        zFract="0.274257"/>
                  <atom elementType="Ir"
                        id="a50"
                        x3="5.81025"
                        xFract="0.50018483"
                        y3="1.37258"
                        yFract="0.12532844"
                        z3="5.48368"
                        zFract="0.274184"/>
                  <atom elementType="Ir"
                        id="a51"
                        x3="9.68111"
                        xFract="0.83341411"
                        y3="1.36711"
                        yFract="0.12482898"
                        z3="5.47931"
                        zFract="0.2739655"/>
                  <atom elementType="Ir"
                        id="a52"
                        x3="1.92675"
                        xFract="0.16586741"
                        y3="4.10762"
                        yFract="0.37506127"
                        z3="5.4627"
                        zFract="0.273135"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="5.81377"
                        xFract="0.50048785"
                        y3="4.10403"
                        yFract="0.37473347"
                        z3="5.47036"
                        zFract="0.273518"/>
                  <atom elementType="Ir"
                        id="a54"
                        x3="9.68094"
                        xFract="0.83339948"
                        y3="4.10331"
                        yFract="0.37466773"
                        z3="5.46536"
                        zFract="0.273268"/>
                  <atom elementType="Ir"
                        id="a55"
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                  <bond atomRefs2="a65 a88" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a87" order="S"/>
                  <bond atomRefs2="a68 a83" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a84" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a84" order="S"/>
                  <bond atomRefs2="a76 a85" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a85" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a88" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a86" order="S"/>
                  <bond atomRefs2="a84 a88" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
               </bondArray>
               <formula concise="C4H10Ir72N2">
                  <atomArray count="4 10 72 2" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">13915.680200000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
