<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
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        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">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <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>
            <parameterList/>
         </module>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a90 a75" order="S"/>
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                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
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               <parameter dictRef="v:ispin">
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               <parameter dictRef="v:energyCutoff">
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               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
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               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="v:nelect">
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               <parameter dictRef="v:nupdown">
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               <parameter dictRef="v:ismear">
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               <parameter dictRef="v:sigma">
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               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
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               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
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               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
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               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
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               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
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               <parameter dictRef="v:aexx">
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         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.465</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.713</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">47.728</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">45.550</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-463.18863646</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-463.15650912</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-463.17257279</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6583</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3225182E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        xFract="0.1666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
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                        id="a4"
                        x3="3.50326"
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                  <atom elementType="Ni"
                        id="a5"
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                        xFract="0.0000"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        x3="7.00651"
                        xFract="0.66666665"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a9"
                        x3="8.75814"
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                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
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                        id="a11"
                        x3="3.50326"
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                        yFract="0.49999975"
                        z3="2.0000"
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                        x3="7.00651"
                        xFract="0.66666665"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
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                        id="a13"
                        x3="1.75163"
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                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a14"
                        x3="8.75814"
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                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
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                        id="a15"
                        x3="5.25488"
                        xFract="0.49999975"
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                        z3="2.0000"
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                        id="a16"
                        x3="0.0000"
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                        x3="7.00651"
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                        y3="0.0000"
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                        id="a22"
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                        id="a23"
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                        y3="1.75163"
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                        id="a24"
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                        id="a25"
                        x3="0.0000"
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                        id="a26"
                        x3="3.50326"
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                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a27"
                        x3="7.00651"
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                        y3="3.50326"
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                        id="a28"
                        x3="1.75163"
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                        y3="5.25488"
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         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a60 a63" order="S"/>
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                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
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                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
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            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</scalar>
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               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">779.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
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               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
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               <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>
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               <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>
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               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <bond atomRefs2="a73 a74" order="S"/>
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                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
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                  <bond atomRefs2="a79 a88" order="S"/>
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                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
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               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
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            </molecule>
         </module>
      </module>
      <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 Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:13.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
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                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
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                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
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                  <bond atomRefs2="a63 a65" order="S"/>
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                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">779.0000</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>
            </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 Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni C O H K</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 4.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a63" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:13.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.2510171"
                        xFract="0.4996322"
                        y3="10.50648151"
                        yFract="0.99968756"
                        z3="5.51231728"
                        zFract="0.27214758"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="8.76191788"
                        xFract="0.83369302"
                        y3="10.50640616"
                        yFract="0.99968039"
                        z3="5.51909375"
                        zFract="0.27248214"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="1.75249115"
                        xFract="0.16674884"
                        y3="0.01043021"
                        yFract="0.00099243"
                        z3="5.52614225"
                        zFract="0.27283013"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="3.50273458"
                        xFract="0.33328381"
                        y3="1.76168762"
                        yFract="0.16762388"
                        z3="5.52768061"
                        zFract="0.27290608"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="10.50953239"
                        xFract="0.99997785"
                        y3="1.74607105"
                        yFract="0.16613797"
                        z3="5.51444789"
                        zFract="0.27225277"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="7.01042526"
                        xFract="0.66703919"
                        y3="1.75119677"
                        yFract="0.16662568"
                        z3="5.5077097"
                        zFract="0.2719201"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="1.76263791"
                        xFract="0.1677143"
                        y3="3.50313185"
                        yFract="0.33332161"
                        z3="5.47327701"
                        zFract="0.27022013"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="5.2433084"
                        xFract="0.49889872"
                        y3="3.50902667"
                        yFract="0.3338825"
                        z3="5.52770208"
                        zFract="0.27290714"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="8.76831601"
                        xFract="0.8343018"
                        y3="3.49990315"
                        yFract="0.3330144"
                        z3="5.50700848"
                        zFract="0.27188548"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="10.50669739"
                        xFract="0.9997081"
                        y3="5.25856711"
                        yFract="0.50035058"
                        z3="5.50719644"
                        zFract="0.27189476"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="3.50609582"
                        xFract="0.33360363"
                        y3="5.25383698"
                        yFract="0.49990051"
                        z3="5.52622732"
                        zFract="0.27283433"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="6.99697749"
                        xFract="0.66575964"
                        y3="5.25725538"
                        yFract="0.50022577"
                        z3="5.51847841"
                        zFract="0.27245176"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="1.74835861"
                        xFract="0.16635563"
                        y3="7.0016083"
                        yFract="0.66620026"
                        z3="5.52024241"
                        zFract="0.27253885"/>
                  <atom elementType="Ni"
                        id="a50"
                        x3="8.75829642"
                        xFract="0.83334844"
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                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">779.0000</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>
            </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 Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni C O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 12.01 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 4.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</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="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a90 a77" order="S"/>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:13.000</scalar>
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            </parameterList>
            <parameterList/>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        y3="0.0000"
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                        zFract="0.09874162"/>
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                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a11"
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                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
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                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">779.0000</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">
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               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
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               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a43" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a44" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a45" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a49" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a52" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a53" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a32 a35" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a33 a51" order="S"/>
                  <bond atomRefs2="a33 a48" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a53" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a37 a71" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a72" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a58" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a56" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a62" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a60" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a63" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:13.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.25083045"
                        xFract="0.49961444"
                        y3="10.50614037"
                        yFract="0.9996551"
                        z3="5.5111267"
                        zFract="0.2720888"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="8.76286081"
                        xFract="0.83378274"
                        y3="10.50635508"
                        yFract="0.99967553"
                        z3="5.51906844"
                        zFract="0.27248089"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="1.75352395"
                        xFract="0.16684711"
                        y3="0.01179006"
                        yFract="0.00112182"
                        z3="5.52591783"
                        zFract="0.27281905"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="3.504205"
                        xFract="0.33342372"
                        y3="1.76849616"
                        yFract="0.16827171"
                        z3="5.53494604"
                        zFract="0.27326478"/>
                  <atom elementType="Ni"
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                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a55" order="S"/>
                  <bond atomRefs2="a41 a61" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a63" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a63" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
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                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
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                  <bond atomRefs2="a47 a49" order="S"/>
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                  <bond atomRefs2="a53 a70" order="S"/>
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                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
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                  <bond atomRefs2="a56 a58" order="S"/>
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                  <bond atomRefs2="a57 a72" order="S"/>
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                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">779.0000</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>
            </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 Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni C O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 12.01 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 4.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</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>
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                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a58" order="S"/>
                  <bond atomRefs2="a43 a62" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a63" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a59" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a66" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a47 a68" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a62" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a69" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a68" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a50 a69" order="S"/>
                  <bond atomRefs2="a50 a72" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a66" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a65" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a68" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a69" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a58 a73" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a73" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a62 a73" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a77" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a64 a73" order="S"/>
                  <bond atomRefs2="a65 a69" order="S"/>
                  <bond atomRefs2="a65 a77" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
      <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 Apr 30 2024 14:56:07) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-03-03T15:52:13.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Ni"
                        id="a1"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a7"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a8"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a17"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a18"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a19"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a20"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a21"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a23"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a24"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="1.75162757"
                        yFract="0.16666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a26"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a27"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="3.50325503"
                        yFract="0.33333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a28"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a29"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a30"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a31"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a32"
                        x3="3.50325503"
                        xFract="0.33333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a33"
                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="8.75813762"
                        yFract="0.83333333"
                        z3="3.75162758"
                        zFract="0.1852209"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="5.25047753"
                        xFract="0.49958086"
                        y3="10.50624441"
                        yFract="0.999665"
                        z3="5.51073072"
                        zFract="0.27206925"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="8.76340701"
                        xFract="0.83383471"
                        y3="10.50652135"
                        yFract="0.99969135"
                        z3="5.51906094"
                        zFract="0.27248052"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="1.75416084"
                        xFract="0.16690771"
                        y3="0.01311955"
                        yFract="0.00124832"
                        z3="5.52641205"
                        zFract="0.27284345"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="3.50445104"
                        xFract="0.33344713"
                        y3="1.7725564"
                        yFract="0.16865804"
                        z3="5.53998788"
                        zFract="0.2735137"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="0.00106884"
                        xFract="0.0001017"
                        y3="1.74486106"
                        yFract="0.16602284"
                        z3="5.51172867"
                        zFract="0.27211852"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="7.01229946"
                        xFract="0.66721752"
                        y3="1.74839592"
                        yFract="0.16635918"
                        z3="5.50430607"
                        zFract="0.27175206"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="1.77305214"
                        xFract="0.16870521"
                        y3="3.50548951"
                        yFract="0.33354594"
                        z3="5.47989104"
                        zFract="0.27054667"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="5.2426178"
                        xFract="0.49883301"
                        y3="3.51252538"
                        yFract="0.3342154"
                        z3="5.53606775"
                        zFract="0.27332016"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="8.76807271"
                        xFract="0.83427865"
                        y3="3.50051608"
                        yFract="0.33307272"
                        z3="5.49769852"
                        zFract="0.27142584"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="10.50571872"
                        xFract="0.99961498"
                        y3="5.26052539"
                        yFract="0.50053691"
                        z3="5.50219004"
                        zFract="0.27164759"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="3.51053409"
                        xFract="0.33402593"
                        y3="5.25359588"
                        yFract="0.49987757"
                        z3="5.53621298"
                        zFract="0.27332733"/>
                  <atom elementType="Ni"
                        id="a48"
                        x3="6.99101824"
                        xFract="0.66519262"
                        y3="5.25944583"
                        yFract="0.50043419"
                        z3="5.52239206"
                        zFract="0.27264498"/>
                  <atom elementType="Ni"
                        id="a49"
                        x3="1.74778656"
                        xFract="0.1663012"
                        y3="7.00201061"
                        yFract="0.66623854"
                        z3="5.5190577"
                        zFract="0.27248036"/>
                  <atom elementType="Ni"
                        id="a50"
                        x3="8.75924272"
                        xFract="0.83343848"
                        y3="7.01018448"
                        yFract="0.66701628"
                        z3="5.51346148"
                        zFract="0.27220407"/>
                  <atom elementType="Ni"
                        id="a51"
                        x3="5.25551612"
                        xFract="0.50006028"
                        y3="7.00096216"
                        yFract="0.66613878"
                        z3="5.52773509"
                        zFract="0.27290877"/>
                  <atom elementType="Ni"
                        id="a52"
                        x3="0.00331499"
                        xFract="0.00031542"
                        y3="8.76138156"
                        yFract="0.83364199"
                        z3="5.52255774"
                        zFract="0.27265316"/>
                  <atom elementType="Ni"
                        id="a53"
                        x3="3.49980972"
                        xFract="0.33300551"
                        y3="8.76198335"
                        yFract="0.83369925"
                        z3="5.51394193"
                        zFract="0.27222779"/>
                  <atom elementType="Ni"
                        id="a54"
                        x3="7.00843092"
                        xFract="0.66684943"
                        y3="8.75712805"
                        yFract="0.83323727"
                        z3="5.51229075"
                        zFract="0.27214627"/>
                  <atom elementType="Ni"
                        id="a55"
                        x3="0.00625615"
                        xFract="0.00059527"
                        y3="0.01027372"
                        yFract="0.00097754"
                        z3="7.22355023"
                        zFract="0.35663254"/>
                  <atom elementType="Ni"
                        id="a56"
                        x3="3.50380605"
                        xFract="0.33338576"
                        y3="0.01175444"
                        yFract="0.00111843"
                        z3="7.21635691"
                        zFract="0.3562774"/>
                  <atom elementType="Ni"
                        id="a57"
                        x3="7.01003734"
                        xFract="0.66700228"
                        y3="10.50724894"
                        yFract="0.99976058"
                        z3="7.20306808"
                        zFract="0.35562132"/>
                  <atom elementType="Ni"
                        id="a58"
                        x3="1.74673117"
                        xFract="0.16620078"
                        y3="1.79497562"
                        yFract="0.17079122"
                        z3="7.29530051"
                        zFract="0.36017491"/>
                  <atom elementType="Ni"
                        id="a59"
                        x3="8.75997925"
                        xFract="0.83350856"
                        y3="1.75504744"
                        yFract="0.16699207"
                        z3="7.21755114"
                        zFract="0.35633636"/>
                  <atom elementType="Ni"
                        id="a60"
                        x3="5.27396234"
                        xFract="0.50181543"
                        y3="1.73809383"
                        yFract="0.16537894"
                        z3="7.19455091"
                        zFract="0.35520082"/>
                  <atom elementType="Ni"
                        id="a61"
                        x3="0.0111764"
                        xFract="0.00106343"
                        y3="3.50047898"
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                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</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-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.5E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.0000</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">779.0000</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>
            </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 Ni 02Aug2007|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE K_sv 06Sep2000</array>
                  <array dictRef="cc:atomType" size="5">Ni C O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.69 12.01 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 4.00 6.00 1.00 9.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</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="5">1 2 3 4 5</array>
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                  <bond atomRefs2="a90 a77" order="S"/>
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
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               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
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               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex</scalar>
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               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
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               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-02-28T12:31:36.000</scalar>
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            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
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                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="5.25488259"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        y3="0.0000"
                        yFract="0.0000"
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                        xFract="0.0000"
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                        y3="3.50325503"
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                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a9"
                        x3="8.75813762"
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                        yFract="0.33333333"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a11"
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                        xFract="0.33333333"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        x3="7.00651016"
                        xFract="0.66666667"
                        y3="5.25488259"
                        yFract="0.5000"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a13"
                        x3="1.75162757"
                        xFract="0.16666667"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a14"
                        x3="8.75813762"
                        xFract="0.83333333"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a15"
                        x3="5.25488259"
                        xFract="0.5000"
                        y3="7.00651016"
                        yFract="0.66666667"
                        z3="1.99999992"
                        zFract="0.09874162"/>
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                        id="a16"
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                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a81" order="S"/>
                  <bond atomRefs2="a76 a83" order="S"/>
                  <bond atomRefs2="a76 a82" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a88" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a63" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a76" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
               </bondArray>
               <formula concise="CH10Ni72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Ni O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4373.030200000003</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-03</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">0.1000</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">779.0000</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">
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               </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">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">72 1 6 10 1</array>
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            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.425</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-1.581</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">48.038</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">46.033</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-463.02541653</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-462.98537963</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-463.00539808</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7544</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3089663E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.509765186</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.254882593</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">90.0</scalar>
               </crystal>
               <atomArray>
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                        id="a1"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a2"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a3"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a4"
                        x3="3.50326"
                        xFract="0.3333338"
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                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a6"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="1.75163"
                        yFract="0.1666669"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
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                        x3="1.75163"
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                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
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                        x3="5.25488"
                        xFract="0.49999975"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a9"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a11"
                        x3="3.50326"
                        xFract="0.3333338"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a12"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="5.25488"
                        yFract="0.49999975"
                        z3="2.0000"
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                        id="a13"
                        x3="1.75163"
                        xFract="0.1666669"
                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
                        zFract="0.09874162"/>
                  <atom elementType="Ni"
                        id="a14"
                        x3="8.75814"
                        xFract="0.83333356"
                        y3="7.00651"
                        yFract="0.66666665"
                        z3="2.0000"
                        zFract="0.09874162"/>
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                        id="a15"
                        x3="5.25488"
                        xFract="0.49999975"
                        y3="7.00651"
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                        z3="2.0000"
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                        id="a16"
                        x3="0.0000"
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                        z3="2.0000"
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                        z3="2.0000"
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                        x3="7.00651"
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                        id="a19"
                        x3="0.0000"
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                        yFract="0.0000"
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                        id="a21"
                        x3="7.00651"
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                        y3="0.0000"
                        yFract="0.0000"
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                  <atom elementType="Ni"
                        id="a22"
                        x3="1.75163"
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                        y3="1.75163"
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                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a23"
                        x3="8.75814"
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                        y3="1.75163"
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                        id="a24"
                        x3="5.25488"
                        xFract="0.49999975"
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                        id="a25"
                        x3="0.0000"
                        xFract="0.0000"
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                        id="a26"
                        x3="3.50326"
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                        y3="3.50326"
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                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a27"
                        x3="7.00651"
                        xFract="0.66666665"
                        y3="3.50326"
                        yFract="0.3333338"
                        z3="3.75163"
                        zFract="0.18522102"/>
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                        id="a28"
                        x3="1.75163"
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                        y3="5.25488"
                        yFract="0.49999975"
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                        id="a29"
                        x3="5.25488"
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                        id="a30"
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                        id="a31"
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                        y3="0.00906"
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                        x3="-0.00535"
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         </module>
      </module>
   </module>
</module>
