<?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 Jun 30 2017 19:19:18) complex</scalar>
               </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">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
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                        xFract="0.75062583"
                        y3="4.00868877"
                        yFract="0.42600133"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a80"
                        x3="6.64051913"
                        xFract="0.08395916"
                        y3="7.14536812"
                        yFract="0.75933466"
                        z3="7.26037119"
                        zFract="0.22756656"/>
                  <atom elementType="O"
                        id="a81"
                        x3="3.75929519"
                        xFract="0.25062583"
                        y3="1.65617923"
                        yFract="0.17600133"
                        z3="3.75345712"
                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a82"
                        x3="11.44255923"
                        xFract="0.9172925"
                        y3="3.22451895"
                        yFract="0.342668"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a83"
                        x3="9.52174323"
                        xFract="0.9172925"
                        y3="0.87200942"
                        yFract="0.092668"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a84"
                        x3="5.68011119"
                        xFract="0.25062583"
                        y3="4.00868877"
                        yFract="0.42600133"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a85"
                        x3="6.64051924"
                        xFract="0.4172925"
                        y3="3.22451895"
                        yFract="0.342668"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a86"
                        x3="9.52174323"
                        xFract="0.9172925"
                        y3="0.87200942"
                        yFract="0.092668"
                        z3="16.02765668"
                        zFract="0.50236532"/>
                  <atom elementType="O"
                        id="a87"
                        x3="4.71970325"
                        xFract="0.4172925"
                        y3="0.87200942"
                        yFract="0.092668"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a88"
                        x3="4.71970313"
                        xFract="0.08395916"
                        y3="4.79285858"
                        yFract="0.50933466"
                        z3="12.52074261"
                        zFract="0.39244582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a81" order="S"/>
                  <bond atomRefs2="a2 a80" order="S"/>
                  <bond atomRefs2="a2 a72" order="S"/>
                  <bond atomRefs2="a3 a63" order="S"/>
                  <bond atomRefs2="a3 a68" order="S"/>
                  <bond atomRefs2="a4 a71" order="S"/>
                  <bond atomRefs2="a4 a72" order="S"/>
                  <bond atomRefs2="a5 a65" order="S"/>
                  <bond atomRefs2="a6 a66" order="S"/>
                  <bond atomRefs2="a8 a66" order="S"/>
                  <bond atomRefs2="a9 a72" order="S"/>
                  <bond atomRefs2="a10 a88" order="S"/>
                  <bond atomRefs2="a10 a64" order="S"/>
                  <bond atomRefs2="a11 a66" order="S"/>
                  <bond atomRefs2="a12 a69" order="S"/>
                  <bond atomRefs2="a12 a71" order="S"/>
                  <bond atomRefs2="a13 a64" order="S"/>
                  <bond atomRefs2="a14 a73" order="S"/>
                  <bond atomRefs2="a14 a76" order="S"/>
                  <bond atomRefs2="a15 a76" order="S"/>
                  <bond atomRefs2="a15 a64" order="S"/>
                  <bond atomRefs2="a16 a73" order="S"/>
                  <bond atomRefs2="a16 a62" order="S"/>
                  <bond atomRefs2="a17 a66" order="S"/>
                  <bond atomRefs2="a18 a69" order="S"/>
                  <bond atomRefs2="a18 a62" order="S"/>
                  <bond atomRefs2="a19 a70" order="S"/>
                  <bond atomRefs2="a19 a71" order="S"/>
                  <bond atomRefs2="a20 a71" order="S"/>
                  <bond atomRefs2="a20 a82" order="S"/>
                  <bond atomRefs2="a21 a80" order="S"/>
                  <bond atomRefs2="a21 a68" order="S"/>
                  <bond atomRefs2="a22 a79" order="S"/>
                  <bond atomRefs2="a22 a68" order="S"/>
                  <bond atomRefs2="a23 a80" order="S"/>
                  <bond atomRefs2="a23 a84" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a70" order="S"/>
                  <bond atomRefs2="a25 a79" order="S"/>
                  <bond atomRefs2="a26 a61" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a27 a65" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a70" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a33 a82" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a34 a83" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a81" order="S"/>
                  <bond atomRefs2="a37 a81" order="S"/>
                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a39 a85" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a40 a83" order="S"/>
                  <bond atomRefs2="a41 a85" order="S"/>
                  <bond atomRefs2="a42 a85" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a43 a85" order="S"/>
                  <bond atomRefs2="a44 a83" order="S"/>
                  <bond atomRefs2="a44 a79" order="S"/>
                  <bond atomRefs2="a46 a81" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a86" order="S"/>
                  <bond atomRefs2="a48 a77" order="S"/>
                  <bond atomRefs2="a48 a88" order="S"/>
                  <bond atomRefs2="a49 a82" order="S"/>
                  <bond atomRefs2="a51 a74" order="S"/>
                  <bond atomRefs2="a51 a77" order="S"/>
                  <bond atomRefs2="a52 a88" order="S"/>
                  <bond atomRefs2="a52 a84" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a87" order="S"/>
                  <bond atomRefs2="a56 a87" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a87" order="S"/>
                  <bond atomRefs2="a58 a84" order="S"/>
                  <bond atomRefs2="a59 a75" order="S"/>
                  <bond atomRefs2="a59 a84" order="S"/>
                  <bond atomRefs2="a60 a86" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
               </bondArray>
               <formula concise="Cu60O28">
                  <atomArray count="60 28" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4260.743199999995</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.28O">
                  <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/rA:88CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO3O4O4O1O4OO3O4O3OO1O3O4O3OO3O3O4O3O3O4O4OO3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s24s26s27s28;s16s18;s3s46;s10s13s15;s5s27s39s54;s6s8s11s17;s30;s3s21s22s31;s12s18;s19s25s30;s4s12s19s20;s2s4s9;s14s16;s51;s32s36s59;s14s15s33s60;s38s48s51;s42s57;s22s25s44;s2s21s23;s1s36s37s46;s20s33s49;s34s40s44;s23s52s58s59;s39s41s42s43;s47s60;s55s56s57;s10s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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-05</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">0.3000</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">828.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">60 28</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">4 4 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 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="10">1 2 3 4 5 6 7 8 9 10</array>
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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">-388.45251977</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-388.42381128</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-388.43816552</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.5366</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3409614E-01</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.31868"
                        xFract="0.16729211"
                        y3="0.87201"
                        yFract="0.09266806"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.02905"
                        xFract="0.16100405"
                        y3="7.93972"
                        yFract="0.84375003"
                        z3="8.22888"
                        zFract="0.25792316"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.16032"
                        xFract="0.16729287"
                        y3="5.57703"
                        yFract="0.59266816"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.99778"
                        xFract="0.51022149"
                        y3="7.46797"
                        yFract="0.7936174"
                        z3="9.10008"
                        zFract="0.28522976"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="8.93673"
                        xFract="0.49675499"
                        y3="5.10211"
                        yFract="0.54219865"
                        z3="9.22662"
                        zFract="0.28919598"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.64253"
                        xFract="0.4891074"
                        y3="6.05649"
                        yFract="0.64362013"
                        z3="11.42543"
                        zFract="0.35811472"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.33449"
                        xFract="0.2133474"
                        y3="6.47337"
                        yFract="0.68792176"
                        z3="10.77171"
                        zFract="0.33762475"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.92091"
                        xFract="0.50060102"
                        y3="8.71173"
                        yFract="0.92579115"
                        z3="11.55433"
                        zFract="0.36215492"/>
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                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a70" order="S"/>
                  <bond atomRefs2="a31 a68" order="S"/>
                  <bond atomRefs2="a32 a75" order="S"/>
                  <bond atomRefs2="a33 a76" order="S"/>
                  <bond atomRefs2="a33 a82" order="S"/>
                  <bond atomRefs2="a34 a83" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a75" order="S"/>
                  <bond atomRefs2="a36 a81" order="S"/>
                  <bond atomRefs2="a37 a81" order="S"/>
                  <bond atomRefs2="a38 a77" order="S"/>
                  <bond atomRefs2="a39 a65" order="S"/>
                  <bond atomRefs2="a39 a85" order="S"/>
                  <bond atomRefs2="a40 a83" order="S"/>
                  <bond atomRefs2="a41 a85" order="S"/>
                  <bond atomRefs2="a42 a78" order="S"/>
                  <bond atomRefs2="a42 a85" order="S"/>
                  <bond atomRefs2="a43 a85" order="S"/>
                  <bond atomRefs2="a44 a79" order="S"/>
                  <bond atomRefs2="a44 a83" order="S"/>
                  <bond atomRefs2="a45 a53" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a50" order="S"/>
                  <bond atomRefs2="a46 a81" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a86" order="S"/>
                  <bond atomRefs2="a48 a88" order="S"/>
                  <bond atomRefs2="a48 a77" order="S"/>
                  <bond atomRefs2="a49 a58" order="S"/>
                  <bond atomRefs2="a49 a82" order="S"/>
                  <bond atomRefs2="a50 a56" order="S"/>
                  <bond atomRefs2="a51 a74" order="S"/>
                  <bond atomRefs2="a51 a77" order="S"/>
                  <bond atomRefs2="a52 a88" order="S"/>
                  <bond atomRefs2="a52 a84" order="S"/>
                  <bond atomRefs2="a54 a65" order="S"/>
                  <bond atomRefs2="a55 a87" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a87" order="S"/>
                  <bond atomRefs2="a57 a78" order="S"/>
                  <bond atomRefs2="a57 a87" order="S"/>
                  <bond atomRefs2="a58 a84" order="S"/>
                  <bond atomRefs2="a59 a75" order="S"/>
                  <bond atomRefs2="a59 a84" order="S"/>
                  <bond atomRefs2="a60 a76" order="S"/>
                  <bond atomRefs2="a60 a86" order="S"/>
               </bondArray>
               <formula concise="Cu60O28">
                  <atomArray count="60 28" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4260.743199999995</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.28O">
                  <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/rA:88CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuO4OOO3O4O4O1O4OO3O4O3OO1O3O4O3OO3O3O4O3O3O4O4OO3O3/rB:;;;;s5;s5s6;;;;;;;;;;s11s14s16;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s35;s45;;;s5s6s7s45;;;s45s50;;s35s49s56;;;s24s26s27s28;s16s18;s3s46;s10s13s15;s5s27s39s54;s6s8s11s17;s30;s3s21s22s31;s12s18;s19s25s30;s4s12s19s20;s2s4s9;s14s16;s51;s32s36s59;s14s15s33s60;s38s48s51;s42s57;s22s25s44;s2s21s23;s1s36s37s46;s20s33s49;s34s40s44;s23s52s58s59;s39s41s42s43;s47s60;s55s56s57;s10s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
