<?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">2024-03-23T08:10:55.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.902000188417935</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.164499283</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">60.0</scalar>
               </crystal>
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                        yFract="0.22222334"
                        z3="0.0000"
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                        id="a2"
                        x3="3.95101333"
                        xFract="0.11111167"
                        y3="3.80185924"
                        yFract="0.55555667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        xFract="0.11111167"
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                        yFract="0.88889001"
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                        y3="6.08297025"
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                        y3="3.80185924"
                        yFract="0.55555667"
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                        zFract="0.0000"/>
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                        xFract="0.444445"
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                        yFract="0.88889001"
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                        zFract="0.19381585"/>
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                        yFract="0.55493634"
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                        id="a25"
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                        id="a26"
                        x3="9.22828043"
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                        yFract="0.55380872"
                        z3="4.08827437"
                        zFract="0.1931666"/>
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                         size="4">PAW_PBE Ni 02Aug2007|PAW_PBE Ru 04Feb2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Ni Ru H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.69101 .07 1.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">10.00 8.00 1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">36 36 16 7</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="6">1 2 3 4 5 6</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.017</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.043</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">3.060</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">3.121</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-618.27047614</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-618.21116645</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-618.24082129</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.8145</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1212120E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.8040003774</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.902000188927743</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.1644992828</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">60.0</scalar>
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                        x3="2.63401333"
                        xFract="0.11111167"
                        y3="1.5207483"
                        yFract="0.22222334"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a2"
                        x3="3.95101336"
                        xFract="0.11111167"
                        y3="3.80185927"
                        yFract="0.55555667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a3"
                        x3="5.26801339"
                        xFract="0.11111167"
                        y3="6.08297024"
                        yFract="0.88889001"
                        z3="0.0000"
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                        id="a4"
                        x3="5.26801339"
                        xFract="0.27777834"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a5"
                        x3="6.58501342"
                        xFract="0.27777834"
                        y3="3.80185927"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a6"
                        x3="7.90201345"
                        xFract="0.27777834"
                        y3="6.08297024"
                        yFract="0.88889001"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a7"
                        x3="7.90201345"
                        xFract="0.444445"
                        y3="1.5207483"
                        yFract="0.22222334"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a8"
                        x3="9.21901348"
                        xFract="0.444445"
                        y3="3.80185927"
                        yFract="0.55555667"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a9"
                        x3="10.53601352"
                        xFract="0.444445"
                        y3="6.08297024"
                        yFract="0.88889001"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="10.53601352"
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                        y3="1.5207483"
                        yFract="0.22222334"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        zFract="0.0000"/>
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                        x3="13.17001358"
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                        z3="0.0000"
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                        x3="15.80401364"
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                        id="a27"
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                  <bond atomRefs2="a67 a68" order="S"/>
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                  <bond atomRefs2="a69 a71" order="S"/>
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                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a95" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a73 a89" order="S"/>
                  <bond atomRefs2="a74 a89" order="S"/>
                  <bond atomRefs2="a75 a89" order="S"/>
                  <bond atomRefs2="a76 a90" order="S"/>
                  <bond atomRefs2="a77 a90" order="S"/>
                  <bond atomRefs2="a78 a91" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a80 a92" order="S"/>
                  <bond atomRefs2="a81 a92" order="S"/>
                  <bond atomRefs2="a82 a93" order="S"/>
                  <bond atomRefs2="a83 a93" order="S"/>
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                  <bond atomRefs2="a85 a94" order="S"/>
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               </bondArray>
               <formula concise="C7H16Ni36Ru36">
                  <atomArray count="7 16 36 36" elementType="C H Ni Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5835.557299999999</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
