<?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 Oct 02 2019 15:04:02) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2023-07-27T10:06:25.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.208313470694652</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.807541296</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">104.99</scalar>
               </crystal>
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                        yFract="0.30246948"
                        z3="6.87051146"
                        zFract="0.31505209"/>
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                        id="a2"
                        x3="1.57046709"
                        xFract="0.22810204"
                        y3="3.3603633"
                        yFract="0.31037729"
                        z3="6.83954236"
                        zFract="0.31363198"/>
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                        id="a3"
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                        y3="8.7013132"
                        yFract="0.80368989"
                        z3="6.86146984"
                        zFract="0.31463748"/>
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                        z3="7.82882337"
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                        xFract="0.66983519"
                        y3="8.5797175"
                        yFract="0.7924588"
                        z3="0.0000"
                        zFract="0.0000"/>
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                        yFract="0.59643211"
                        z3="4.32852065"
                        zFract="0.19848733"/>
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                        zFract="0.01642971"/>
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                        yFract="0.5942872"
                        z3="4.34443317"
                        zFract="0.19921701"/>
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               <bondArray>
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                  <bond atomRefs2="a60 a80" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a80" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a72" order="S"/>
                  <bond atomRefs2="a62 a80" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
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                  <bond atomRefs2="a64 a73" order="S"/>
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                  <bond atomRefs2="a67 a73" order="S"/>
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                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
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                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a77" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a70 a80" order="S"/>
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                  <bond atomRefs2="a70 a78" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a71 a76" order="S"/>
                  <bond atomRefs2="a71 a81" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a80" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a77" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
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                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
               </bondArray>
               <formula concise="H16Cu4NOZn60">
                  <atomArray count="16 4 1 1 60" elementType="H Cu N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4208.730100000004</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/4Cu.NO.60Zn.16H/c;;;;1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;">
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               </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">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">5</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0200</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">791.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</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="5">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE Zn 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Cu H N O Zn</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">11.000 1.000 5.000 6.000 12.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">4 16 1 1 60</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
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                     <array dataType="xsd:double" dictRef="v:coeffp" size="82">-0.000 0.002 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.505 0.400 -0.000 -0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000 0.001 0.004 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.001 0.000 -0.000 -0.000 0.001 0.001 -0.000 0.001 0.001 -0.001 0.000 -0.001 -0.001 0.001 -0.001 -0.000 0.000 0.029 0.000 0.000 0.000 -0.000 -0.001 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.001 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.054</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.942</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.007</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">1.003</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="v:freqtype" size="6">f f f f f f</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="6">1624.734211 281.587937 204.652439 127.980027 68.091605 54.095078</array>
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                     <array dataType="xsd:double" dictRef="cc:coords" size="246">6.930141 3.274748 6.870512 1.570467 3.360363 6.839542 0.121848 8.701313 6.861470 5.489290 8.772366 6.865681 7.214639 4.847933 7.565671 5.432680 2.944487 7.643221 7.943230 2.121988 7.591505 5.884379 0.136403 7.828823 4.494975 5.571127 7.832669 6.516916 7.638466 7.610785 3.997191 8.338955 7.642657 0.354120 10.267588 7.626230 -1.369755 8.339418 7.623126 -0.948840 5.551758 7.820705 5.789335 10.273333 7.586940 0.524086 0.152072 7.895580 1.142321 7.565808 7.600360 2.640980 2.217960 7.548942 0.104745 2.946639 7.631208 1.837751 4.890334 7.575997 2.356804 0.927600 10.238814 1.787061 1.767707 10.876970 5.148915 2.829488 2.508042 6.525791 1.704034 4.716773 7.856579 2.104277 2.149750 5.873861 0.122812 2.508042 7.131633 0.459689 0.000000 9.863178 2.632500 6.365612 8.790860 5.249308 6.532251 8.437614 3.710933 4.398968 7.131633 4.810954 2.149750 7.413137 0.535306 7.137852 3.699023 8.242841 2.508042 9.239491 1.031131 4.331695 5.982872 6.071757 7.129606 5.681740 10.224306 2.149750 6.968065 9.133045 4.384807 7.629803 10.744864 6.399835 8.405535 8.071902 6.338749 5.772172 4.474499 4.714047 5.681740 5.873041 0.000000 4.423969 5.536164 2.508042 7.664458 9.304928 0.358292 6.406686 7.517630 2.149750 8.389404 6.598252 0.358292 4.315886 9.897313 4.710922 5.093618 7.129772 4.705773 6.406686 3.166365 0.000000 -0.458534 8.579717 0.000000 9.114350 3.891576 0.358292 3.699023 3.891576 0.358292 4.423969 1.184900 0.358292 0.362883 4.494615 4.683420 -0.266412 2.829488 2.508042 1.161286 1.722429 4.700449 2.441251 2.104277 2.149750 0.458534 0.122812 2.508042 1.716305 0.459689 0.000000 4.313699 2.625087 6.430480 3.447793 5.297713 6.499124 3.041820 3.729029 4.380353 1.716305 4.810954 2.149750 2.097487 0.676068 8.156723 0.991359 3.166365 0.000000 9.839296 1.184900 0.358292 3.846929 1.033439 4.342334 2.974076 6.598252 0.358292 -1.049414 9.895972 4.695337 -1.716305 8.242841 2.508042 -0.299498 7.122629 4.674972 0.991359 7.517630 2.149750 -0.991359 5.536164 2.508042 0.266412 5.873041 0.000000 2.897914 8.058202 6.417540 1.867493 10.728262 6.558089 1.595835 9.150867 4.400595 0.266412 10.224306 2.149750 0.541913 6.002914 7.082314 4.956794 8.579717 0.000000 2.408904 6.457394 4.328521 2.249130 9.304928 0.358292 7.813726 6.434172 4.344433</array>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">67.66795414</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">67.67524628</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">67.67038486</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.6173</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.3553159E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.830655156</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">11.208313470694652</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.807541296</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">104.99</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="6.93014"
                        xFract="0.72084624"
                        y3="3.27475"
                        yFract="0.30246969"
                        z3="6.87051"
                        zFract="0.31505202"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="1.57047"
                        xFract="0.22810223"
                        y3="3.36036"
                        yFract="0.31037699"
                        z3="6.83954"
                        zFract="0.31363187"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.12185"
                        xFract="0.22642925"
                        y3="8.70131"
                        yFract="0.80368959"
                        z3="6.86147"
                        zFract="0.31463749"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="5.48929"
                        xFract="0.72376504"
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                  <bond atomRefs2="a72 a73" order="S"/>
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                  <bond atomRefs2="a79 a81" order="S"/>
               </bondArray>
               <formula concise="H16Cu4NOZn60">
                  <atomArray count="16 4 1 1 60" elementType="H Cu N O Zn"/>
               </formula>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
