<?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">
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               </parameter>
               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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">120.0</scalar>
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                  <bond atomRefs2="a44 a106" order="S"/>
                  <bond atomRefs2="a45 a52" order="S"/>
                  <bond atomRefs2="a45 a107" order="S"/>
                  <bond atomRefs2="a46 a109" order="S"/>
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                  <bond atomRefs2="a47 a125" order="S"/>
                  <bond atomRefs2="a47 a73" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a95" order="S"/>
                  <bond atomRefs2="a47 a81" order="S"/>
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                  <bond atomRefs2="a48 a56" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
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                  <bond atomRefs2="a49 a61" order="S"/>
                  <bond atomRefs2="a49 a130" order="S"/>
                  <bond atomRefs2="a49 a114" order="S"/>
                  <bond atomRefs2="a50 a61" order="S"/>
                  <bond atomRefs2="a50 a84" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
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                  <bond atomRefs2="a51 a107" order="S"/>
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                  <bond atomRefs2="a54 a60" order="S"/>
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                  <bond atomRefs2="a74 a89" order="S"/>
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                  <bond atomRefs2="a75 a78" order="S"/>
                  <bond atomRefs2="a75 a79" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
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                  <bond atomRefs2="a76 a115" order="S"/>
                  <bond atomRefs2="a77 a97" order="S"/>
                  <bond atomRefs2="a77 a123" order="S"/>
                  <bond atomRefs2="a77 a106" order="S"/>
                  <bond atomRefs2="a78 a97" order="S"/>
                  <bond atomRefs2="a78 a99" order="S"/>
                  <bond atomRefs2="a79 a98" order="S"/>
                  <bond atomRefs2="a79 a102" order="S"/>
                  <bond atomRefs2="a80 a100" order="S"/>
                  <bond atomRefs2="a80 a126" order="S"/>
                  <bond atomRefs2="a80 a106" order="S"/>
                  <bond atomRefs2="a80 a98" order="S"/>
                  <bond atomRefs2="a81 a83" order="S"/>
                  <bond atomRefs2="a81 a95" order="S"/>
                  <bond atomRefs2="a81 a128" order="S"/>
                  <bond atomRefs2="a81 a116" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a127" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a82 a108" order="S"/>
                  <bond atomRefs2="a82 a107" order="S"/>
                  <bond atomRefs2="a82 a110" order="S"/>
                  <bond atomRefs2="a82 a94" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a116" order="S"/>
                  <bond atomRefs2="a83 a87" order="S"/>
                  <bond atomRefs2="a85 a128" order="S"/>
                  <bond atomRefs2="a85 a105" order="S"/>
                  <bond atomRefs2="a86 a90" order="S"/>
                  <bond atomRefs2="a86 a107" order="S"/>
                  <bond atomRefs2="a87 a129" order="S"/>
                  <bond atomRefs2="a87 a105" order="S"/>
                  <bond atomRefs2="a87 a95" order="S"/>
                  <bond atomRefs2="a87 a116" order="S"/>
               </bondArray>
               <formula concise="H3MnNi83P44">
                  <atomArray count="3 1 83 44" elementType="H Mn Ni P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">6289.335733000015</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1060.0000</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">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE H 15Jun2001|PAW_PBE Mn 06Sep2000|PAW_PBE Ni 02Aug2007|PAW_PBE P 06Sep2000</array>
                  <array dictRef="cc:atomType" size="4">H Mn Ni P</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">1.000 54.938 58.690 30.974</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">1.000 7.000 10.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">3 1 83 44</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-795.42525859</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-795.35528103</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-795.39026981</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">2.6589</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3247532E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">11.695250227</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.695250226578766</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</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">120.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="0.15661"
                        xFract="0.41577347"
                        y3="8.15097"
                        yFract="0.80476512"
                        z3="11.23934"
                        zFract="0.4495736"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.4636"
                        xFract="0.56878528"
                        y3="5.52262"
                        yFract="0.54526172"
                        z3="11.02163"
                        zFract="0.4408652"/>
                  <atom elementType="H"
                        id="a3"
                        x3="0.37959"
                        xFract="0.03992686"
                        y3="0.15132"
                        yFract="0.01494019"
                        z3="10.9865"
                        zFract="0.43946"/>
                  <atom elementType="Mn"
                        id="a4"
                        x3="2.62237"
                        xFract="0.42143536"
                        y3="3.99484"
                        yFract="0.39442028"
                        z3="10.23199"
                        zFract="0.4092796"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="7.78307"
                        xFract="0.6760073"
                        y3="0.21305"
                        yFract="0.02103495"
                        z3="6.74489"
                        zFract="0.2697956"/>
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                        id="a6"
                        x3="-1.32316"
                        xFract="0.04741031"
                        y3="3.25216"
                        yFract="0.32109368"
                        z3="5.10461"
                        zFract="0.2041844"/>
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                        id="a7"
                        x3="-0.32752"
                        xFract="0.04741076"
                        y3="1.52767"
                        yFract="0.15083058"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a8"
                        x3="2.61047"
                        xFract="0.41780983"
                        y3="3.94201"
                        yFract="0.38920425"
                        z3="6.68897"
                        zFract="0.2675588"/>
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                        id="a9"
                        x3="1.93753"
                        xFract="0.17652522"
                        y3="0.21993"
                        yFract="0.02171422"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a10"
                        x3="1.88248"
                        xFract="0.1710377"
                        y3="0.20412"
                        yFract="0.02015326"
                        z3="10.01245"
                        zFract="0.400498"/>
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                        id="a11"
                        x3="2.59629"
                        xFract="0.41829458"
                        y3="3.97639"
                        yFract="0.39259867"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a12"
                        x3="1.60065"
                        xFract="0.24803055"
                        y3="2.25189"
                        yFract="0.22233458"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a13"
                        x3="-1.32316"
                        xFract="0.04741031"
                        y3="3.25216"
                        yFract="0.32109368"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a14"
                        x3="-0.32752"
                        xFract="0.04741076"
                        y3="1.52767"
                        yFract="0.15083058"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a15"
                        x3="1.93753"
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                        y3="0.21993"
                        yFract="0.02171422"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a16"
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                        y3="3.97639"
                        yFract="0.39259867"
                        z3="3.40308"
                        zFract="0.1361232"/>
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                        id="a17"
                        x3="-0.33009"
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                        y3="1.48194"
                        yFract="0.14631555"
                        z3="10.01512"
                        zFract="0.4006048"/>
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                        id="a18"
                        x3="3.92881"
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                        y3="0.21993"
                        yFract="0.02171422"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a19"
                        x3="4.86135"
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                        z3="0.0000"
                        zFract="0.0000"/>
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                        y3="2.26432"
                        yFract="0.22356183"
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                        zFract="0.2041844"/>
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                        z3="5.10461"
                        zFract="0.2041844"/>
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                        id="a23"
                        x3="-1.33794"
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                        yFract="0.31856514"
                        z3="8.3906"
                        zFract="0.335624"/>
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                        id="a24"
                        x3="-0.32752"
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                        y3="9.04058"
                        yFract="0.89259848"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        id="a25"
                        x3="9.79732"
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                        y3="0.23104"
                        yFract="0.02281114"
                        z3="8.32751"
                        zFract="0.3331004"/>
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                        id="a26"
                        x3="5.51271"
                        xFract="0.54698825"
                        y3="1.53192"
                        yFract="0.15125019"
                        z3="6.74433"
                        zFract="0.2697732"/>
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                        id="a27"
                        x3="8.41884"
                        xFract="0.91396016"
                        y3="3.93202"
                        yFract="0.38821791"
                        z3="9.95758"
                        zFract="0.3983032"/>
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                        id="a28"
                        x3="3.90901"
                        xFract="0.3429399"
                        y3="0.17625"
                        yFract="0.01740159"
                        z3="8.39012"
                        zFract="0.3356048"/>
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                        id="a29"
                        x3="-3.25698"
                        xFract="0.04684386"
                        y3="6.59016"
                        yFract="0.65066255"
                        z3="6.75131"
                        zFract="0.2700524"/>
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                        id="a30"
                        x3="1.9456"
                        xFract="0.17738753"
                        y3="0.22342"
                        yFract="0.0220588"
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                        id="a31"
                        x3="6.85263"
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                        y3="5.28413"
                        yFract="0.52171502"
                        z3="1.70154"
                        zFract="0.0680616"/>
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                        id="a32"
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                        y3="9.04058"
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                        z3="3.40308"
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                        id="a33"
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</module>
