<?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:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        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 Jun 30 2017 19:31:20) gamma-only</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2019-11-13T16:55:19.000+01:00</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">21.114392379</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">21.114392379021456</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">23.685899735</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>
                  <atom elementType="Cu"
                        id="a1"
                        x3="5.27859809"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="2.63929915"
                        xFract="0.16666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-0.00000011"
                        xFract="0.08333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="18.47509333"
                        xFract="1.0000"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.91789725"
                        xFract="0.41666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.27859799"
                        xFract="0.33333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="5.2785982"
                        xFract="0.41666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="2.63929905"
                        xFract="0.2500"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.00000011"
                        xFract="0.16666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="2.63929894"
                        xFract="0.33333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-2.63929915"
                        xFract="0.08333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.2500"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-5.27859809"
                        xFract="0.0000"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-2.63929894"
                        xFract="0.16666667"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-5.2785982"
                        xFract="0.08333333"
                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="13.19649524"
                        xFract="1.0000"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.63929915"
                        xFract="0.41666667"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
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                        id="a19"
                        x3="-0.00000011"
                        xFract="0.33333333"
                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="0.00000011"
                        xFract="0.41666667"
                        y3="15.23800009"
                        yFract="0.83333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-2.63929905"
                        xFract="0.2500"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-5.27859799"
                        xFract="0.16666667"
                        y3="15.23800009"
                        yFract="0.83333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-2.63929915"
                        xFract="0.33333333"
                        y3="16.76180023"
                        yFract="0.91666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-7.91789725"
                        xFract="0.08333333"
                        y3="16.76180023"
                        yFract="0.91666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="15.83579428"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="10.55719619"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="13.19649534"
                        xFract="0.66666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.55719608"
                        xFract="0.58333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="7.91789714"
                        xFract="0.5000"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="18.47509344"
                        xFract="0.91666667"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="15.83579418"
                        xFract="0.83333333"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="15.83579439"
                        xFract="0.91666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="13.19649524"
                        xFract="0.7500"
                        y3="4.57140005"
                        yFract="0.2500"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="10.5571963"
                        xFract="0.66666667"
                        y3="6.0952"
                        yFract="0.33333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="13.19649513"
                        xFract="0.83333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.91789704"
                        xFract="0.58333333"
                        y3="7.61900014"
                        yFract="0.41666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.55719619"
                        xFract="0.7500"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.2785981"
                        xFract="0.5000"
                        y3="9.14280009"
                        yFract="0.5000"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.91789725"
                        xFract="0.66666667"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="5.27859799"
                        xFract="0.58333333"
                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
                        zFract="0.02626"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="2.63929905"
                        xFract="0.5000"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
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                  <atom elementType="Cu"
                        id="a42"
                        x3="13.19649534"
                        xFract="0.91666667"
                        y3="10.66660005"
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                        z3="0.62199173"
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                  <atom elementType="Cu"
                        id="a43"
                        x3="10.55719608"
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                        y3="12.19040018"
                        yFract="0.66666667"
                        z3="0.62199173"
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                        id="a44"
                        x3="10.5571963"
                        xFract="0.91666667"
                        y3="15.23800009"
                        yFract="0.83333333"
                        z3="0.62199173"
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                        id="a45"
                        x3="7.91789714"
                        xFract="0.7500"
                        y3="13.71420014"
                        yFract="0.7500"
                        z3="0.62199173"
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                        id="a46"
                        x3="5.2785982"
                        xFract="0.66666667"
                        y3="15.23800009"
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                        z3="0.62199173"
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                        id="a47"
                        x3="7.91789704"
                        xFract="0.83333333"
                        y3="16.76180023"
                        yFract="0.91666667"
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                        id="a48"
                        x3="2.63929894"
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                        y3="16.76180023"
                        yFract="0.91666667"
                        z3="0.62199173"
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                        id="a49"
                        x3="7.03816619"
                        xFract="0.33333501"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.11043235"
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                        id="a50"
                        x3="1.75956789"
                        xFract="0.083335"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.11043235"
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                  <atom elementType="Cu"
                        id="a51"
                        x3="4.39886725"
                        xFract="0.25000168"
                        y3="1.52379995"
                        yFract="0.08333333"
                        z3="3.11043235"
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                  <atom elementType="Cu"
                        id="a52"
                        x3="1.75956799"
                        xFract="0.16666834"
                        y3="3.04760009"
                        yFract="0.16666667"
                        z3="3.11043235"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="-0.87973126"
                        xFract="0.00000166"
                        y3="1.52379995"
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                        id="a54"
                        x3="-0.87973095"
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                        id="a55"
                        x3="-3.51903021"
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                        id="a56"
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                        id="a57"
                        x3="4.39886694"
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                        id="a58"
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                        id="a59"
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                        id="a60"
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                        id="a61"
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                        id="a62"
                        x3="-3.51903021"
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                        id="a63"
                        x3="-0.87973084"
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                        z3="3.11043235"
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                        id="a64"
                        x3="-3.5190301"
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                        y3="12.19040018"
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                        z3="3.11043235"
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                  <atom elementType="Cu"
                        id="a65"
                        x3="-6.15832936"
                        xFract="0.00000166"
                        y3="10.66660005"
                        yFract="0.58333333"
                        z3="3.11043235"
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                        id="a66"
                        x3="-6.15832904"
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                        id="a67"
                        x3="-8.7976283"
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                  <bond atomRefs2="a251 a260" order="S"/>
                  <bond atomRefs2="a251 a268" order="S"/>
                  <bond atomRefs2="a252 a280" order="S"/>
                  <bond atomRefs2="a252 a255" order="S"/>
                  <bond atomRefs2="a252 a272" order="S"/>
                  <bond atomRefs2="a252 a283" order="S"/>
                  <bond atomRefs2="a253 a254" order="S"/>
                  <bond atomRefs2="a253 a280" order="S"/>
                  <bond atomRefs2="a253 a399" order="S"/>
                  <bond atomRefs2="a254 a280" order="S"/>
                  <bond atomRefs2="a254 a258" order="S"/>
                  <bond atomRefs2="a254 a263" order="S"/>
                  <bond atomRefs2="a255 a280" order="S"/>
                  <bond atomRefs2="a255 a283" order="S"/>
                  <bond atomRefs2="a255 a406" order="S"/>
                  <bond atomRefs2="a255 a417" order="S"/>
                  <bond atomRefs2="a256 a274" order="S"/>
                  <bond atomRefs2="a256 a278" order="S"/>
                  <bond atomRefs2="a256 a279" order="S"/>
                  <bond atomRefs2="a256 a259" order="S"/>
                  <bond atomRefs2="a257 a262" order="S"/>
                  <bond atomRefs2="a257 a261" order="S"/>
                  <bond atomRefs2="a257 a264" order="S"/>
                  <bond atomRefs2="a257 a410" order="S"/>
                  <bond atomRefs2="a258 a262" order="S"/>
                  <bond atomRefs2="a258 a263" order="S"/>
                  <bond atomRefs2="a258 a410" order="S"/>
                  <bond atomRefs2="a259 a273" order="S"/>
                  <bond atomRefs2="a259 a279" order="S"/>
                  <bond atomRefs2="a259 a278" order="S"/>
                  <bond atomRefs2="a259 a274" order="S"/>
                  <bond atomRefs2="a260 a408" order="S"/>
                  <bond atomRefs2="a261 a264" order="S"/>
                  <bond atomRefs2="a261 a411" order="S"/>
                  <bond atomRefs2="a262 a401" order="S"/>
                  <bond atomRefs2="a263 a416" order="S"/>
                  <bond atomRefs2="a265 a271" order="S"/>
                  <bond atomRefs2="a265 a270" order="S"/>
                  <bond atomRefs2="a265 a402" order="S"/>
                  <bond atomRefs2="a266 a275" order="S"/>
                  <bond atomRefs2="a266 a270" order="S"/>
                  <bond atomRefs2="a266 a412" order="S"/>
                  <bond atomRefs2="a267 a288" order="S"/>
                  <bond atomRefs2="a267 a407" order="S"/>
                  <bond atomRefs2="a268 a277" order="S"/>
                  <bond atomRefs2="a268 a269" order="S"/>
                  <bond atomRefs2="a268 a273" order="S"/>
                  <bond atomRefs2="a268 a272" order="S"/>
                  <bond atomRefs2="a269 a274" order="S"/>
                  <bond atomRefs2="a269 a273" order="S"/>
                  <bond atomRefs2="a269 a413" order="S"/>
                  <bond atomRefs2="a270 a275" order="S"/>
                  <bond atomRefs2="a270 a413" order="S"/>
                  <bond atomRefs2="a271 a413" order="S"/>
                  <bond atomRefs2="a272 a277" order="S"/>
                  <bond atomRefs2="a272 a283" order="S"/>
                  <bond atomRefs2="a273 a277" order="S"/>
                  <bond atomRefs2="a273 a274" order="S"/>
                  <bond atomRefs2="a273 a279" order="S"/>
                  <bond atomRefs2="a274 a279" order="S"/>
                  <bond atomRefs2="a274 a404" order="S"/>
                  <bond atomRefs2="a275 a409" order="S"/>
                  <bond atomRefs2="a276 a282" order="S"/>
                  <bond atomRefs2="a276 a287" order="S"/>
                  <bond atomRefs2="a276 a278" order="S"/>
                  <bond atomRefs2="a276 a279" order="S"/>
                  <bond atomRefs2="a276 a414" order="S"/>
                  <bond atomRefs2="a277 a279" order="S"/>
                  <bond atomRefs2="a277 a283" order="S"/>
                  <bond atomRefs2="a277 a405" order="S"/>
                  <bond atomRefs2="a277 a414" order="S"/>
                  <bond atomRefs2="a278 a287" order="S"/>
                  <bond atomRefs2="a278 a279" order="S"/>
                  <bond atomRefs2="a281 a285" order="S"/>
                  <bond atomRefs2="a281 a288" order="S"/>
                  <bond atomRefs2="a281 a415" order="S"/>
                  <bond atomRefs2="a282 a283" order="S"/>
                  <bond atomRefs2="a282 a415" order="S"/>
                  <bond atomRefs2="a282 a414" order="S"/>
                  <bond atomRefs2="a283 a414" order="S"/>
                  <bond atomRefs2="a284 a416" order="S"/>
                  <bond atomRefs2="a285 a288" order="S"/>
                  <bond atomRefs2="a285 a416" order="S"/>
                  <bond atomRefs2="a286 a287" order="S"/>
                  <bond atomRefs2="a286 a407" order="S"/>
               </bondArray>
               <formula concise="HCu288O128">
                  <atomArray count="1 288 128" elementType="H Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">20349.171200000077</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/288Cu.128O.H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72;73;74;75;76;77;78;79;80;81;82;83;84;85;86;87;88;89;90;91;92;93;94;95;96;97;98;99;100;101;102;103;104;105;106;107;108;109;110;111;112;113;114;115;116;117;118;119;120;121;122;123;124;125;126;127;128;129;130;131;132;133;134;135;136;137;138;139;140;141;142;143;144;145;146;147;148;149;150;151;152;153;154;155;156;157;158;159;160;161;162;163;164;165;166;167;168;169;170;171;172;173;174;175;176;177;178;179;180;181;182;183;184;185;186;187;188;189;190;191;192;193;194;195;196;197;198;199;200;201;202;203;204;205;206;207;208;209;210;211;212;213;214;215;216;217;218;219;220;221;222;223;224;225;226;227;228;229;230;231;232;233;234;235;236;237;238;239;240;241;242;243;244;245;246;247;248;249;250;251;252;253;254;255;256;257;258;259;260;261;262;263;264;265;266;267;268;269;270;271;272;273;274;275;276;277;278;279;280;281;282;283;284;285;286;287;288;289;290;291;292;293;294;295;296;297;298;299;300;301;302;303;304;305;306;307;308;309;310;311;312;313;314;315;316;317;318;319;320;321;322;323;324;325;326;327;328;329;330;331;332;333;334;335;336;337;338;339;340;341;342;343;344;345;346;347;348;349;350;351;352;353;354;355;356;357;358;359;360;361;362;363;364;365;366;367;368;369;370;371;372;373;374;375;376;377;378;379;380;381;382;383;384;385;386;387;388;389;390;391;392;393;394;395;396;397;398;399;400;401;402;403;404;405;406;407;408;409;410;411;412;413;414;415;416;417/rA:417CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO3O3OO3OO3O3O3O3O3O3O4OO4O4OO3O4O4O4O4O4O3O4O4O3O4O4O3O4O4O4O4O4OOO4O4O1O4OO4O4O4O4O4OO4OO4O4OOO4O4O4O4O4O3O4O4OO4O4O3O4O4O4O4O4O3O3O4O4OO4O3O4O4O4O4O4OO4O1O4O4OOO4O4O4O4O4O1O4O4O3O4O4OO4O4O4O4O3O3OO4O1O4O3O4O4O4O4O4O4O3O3OOO4O4O4O4H/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s201;s201s202;;;;;;;;s210;;;;;;;;;;;;;;;;;s226;s228;;;;;;;s229;;s237;;;s194s195s196;;;s196s198s241;s196s201s202s241s244;s241s245;s195s246;s227;s202s203s205;s201s203s223s245s246s249;s223s242s246s250;s249s250;s204s205s207;s212s253;s233s252;s227s229s236s248;s214;s254;s248s256;s242s246s247s251;s210s216s257;s257s258;s213s254s258;s257s261;;s219;s238s239;s228s242s251;s222s242s268;s265s266;s243s265;s223s250s251s252s268;s228s259s268s269;s226s228s229s248s256s259s269s273;s225s266s270;s237;s228s268s272s273;s236s256s259s276;s228s229s236s256s259s273s274s276s277s278;s205s249s252s253s254s255;s234s238;s232s276;s252s255s272s277s282;;s240s281;s239;s236s237s276s278s286;s240s267s281s285;s1s3;s5s30;s8s9s11;s12s13s15;s17s42;s20s21s23;s25s27;s6s28s29;s32s33s35;s36s37s39;s18s40s41;s44s45s47;s1s6s49;s3s4s9s52;s12s55;s11s13s18s61;s15s16s21s64;s24s67;s25s30s73;s27s28s33s76;s8s29s36s79;s35s37s42s85;s39s40s45s88;s20s41s48s91;s2s50s53;s7s51s56s57;s10s54s58s60;s14s62s65;s19s63s68s69;s22s66s70s72;s26s74s77;s31s75s80s81;s34s78s82s84;s38s59s86s89;s43s87s92s93;s46s90s94s96;s50s51;s80s100;s57s58s59s106;s60s62s63s109;s92;s69s70s71s118;s74s75;s56s77s78s124;s81s82s83s130;s84s86s87s133;s68s89s90s136;s93s94s95s142;s99s120;s52s101s102s103;s104s131;s61s108s110s111;s64s113s114s115;s116s143;s123s144;s76s125s126s127;s79s107s128s129;s85s132s134s135;s88s137s138s139;s91s119s140s141;s116s123s146;s98s102s107s151;s101s105s108s154;s104s135;s110s114s119s163;s113s117s120s166;s99s140s170;s122s126s131s175;s125s129s132s178;s111s128s139s182;s134s138s143s187;s137s141s144s190;s97s145s168;s100s149s174;s106s152s153s155;s109s156s157s159;s112s160;s118s164s165s167;s121s169s192;s124s150s172s173;s130s176s177s179;s133s180s181s183;s136s162s184s185;s142s188s189s191;s145s167;s147s148s153s196;s156;s155s157s162s205;s159s160s165s208;s161s188;s174s217;s171s172s177s220;s152s173s180s223;s179s181s186s229;s183s184s189s232;s164s185s192s235;s197;s151s195s200s201;s154s198s202s204;s158s206s209;s163s207s212s213;s166s210s214s216;s218s221;s175s219s224s225;s178s222s226s228;s182s203s230s233;s187s231s236s237;s190s234s240;s194s195s247;s198s244;s204s206s207s253;s236;s213s214s215s262;s218s219s265;s200s221s222s242;s225s226s227s274;s228s230s231s277;s212s233s234s255;s238s239s267s286;s193s243s247s260;s199s248s275;s208s257s258;s211s261;s217s266;s220s269s270s271;s276s277s282s283;s232s238s281s282;s235s263s284s285;s255;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <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">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</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">3937.0000</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">0.03</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>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</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 Cu 05Jan2001|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.55 16.00 1.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.00 6.00 1.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">288 128 1</array>
               </module>
               <module cmlx:templateRef="lattice" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">21.114392379 0.000000000 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">-10.557196189 18.285600186 0.000000000</array>
                  <array dataType="xsd:double" dictRef="cc:lattice" size="3">0.000000000 0.000000000 23.685899735</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <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="2016">-20.4414 -20.3987 -20.3923 -20.3890 -20.3836 -20.3744 -20.3725 -20.3601 -20.3567 -20.3514 -20.3463 -20.3373 -20.3290 -20.3010 -20.2895 -20.2767 -20.2720 -20.2653 -20.2577 -20.2536 -20.2468 -20.2396 -20.2245 -20.2184 -20.2118 -20.2096 -20.2043 -20.1968 -20.1926 -20.1792 -20.1708 -20.1626 -20.1501 -20.1438 -20.1346 -20.1171 -20.1106 -20.1048 -20.0852 -20.0793 -20.0778 -20.0678 -20.0572 -20.0563 -20.0494 -20.0448 -20.0367 -20.0281 -20.0222 -20.0160 -20.0110 -20.0023 -19.9952 -19.9913 -19.9868 -19.9769 -19.9664 -19.9636 -19.9544 -19.9496 -19.9407 -19.9318 -19.9227 -19.9199 -19.9161 -19.9113 -19.8997 -19.8961 -19.8840 -19.8833 -19.8730 -19.8577 -19.8506 -19.8396 -19.8338 -19.8186 -19.8088 -19.8001 -19.7954 -19.7816 -19.7705 -19.7671 -19.7572 -19.7487 -19.7384 -19.7022 -19.6973 -19.6894 -19.6787 -19.6724 -19.6555 -19.6414 -19.6279 -19.6063 -19.5906 -19.5758 -19.5588 -19.5568 -19.5403 -19.4546 -19.4288 -19.3722 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