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               </module>
            </module>
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">125.192</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-573.87047458</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-573.82637321</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-573.84842389</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.6229</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2013459E-03</array>
                  </module>
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                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
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                  <bond atomRefs2="a36 a38" order="S"/>
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                  <bond atomRefs2="a37 a42" order="S"/>
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                  <bond atomRefs2="a40 a63" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a55" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
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                  <bond atomRefs2="a41 a62" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a43 a61" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a64" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a60" order="S"/>
                  <bond atomRefs2="a44 a65" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a58" order="S"/>
                  <bond atomRefs2="a45 a62" order="S"/>
                  <bond atomRefs2="a45 a66" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a64" order="S"/>
                  <bond atomRefs2="a46 a69" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a69" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a50 a71" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a51 a72" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a54 a68" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a70" order="S"/>
                  <bond atomRefs2="a56 a71" order="S"/>
                  <bond atomRefs2="a57 a71" order="S"/>
                  <bond atomRefs2="a57 a72" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a71 a73" 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 a87" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
               </bondArray>
               <formula concise="CH10Co72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Co O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4390.295799999995</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">2025-03-04T14:10:47.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.57518868</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="Co"
                        id="a1"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a2"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a3"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a5"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a6"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a7"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a8"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a9"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a11"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a12"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a13"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a14"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a15"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a17"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a18"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a19"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a21"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a22"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a23"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a24"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a25"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a26"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a28"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a29"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a30"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a31"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a32"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a33"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a34"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a35"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a36"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a37"
                        x3="5.27870222"
                        xFract="0.49895892"
                        y3="0.00472287"
                        yFract="0.00044642"
                        z3="5.53749219"
                        zFract="0.24529107"/>
                  <atom elementType="Co"
                        id="a38"
                        x3="8.81106375"
                        xFract="0.83284843"
                        y3="10.57856774"
                        yFract="0.99991826"
                        z3="5.54263933"
                        zFract="0.24551907"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="1.76574833"
                        xFract="0.16690388"
                        y3="10.57230726"
                        yFract="0.9993265"
                        z3="5.56289988"
                        zFract="0.24641654"/>
                  <atom elementType="Co"
                        id="a40"
                        x3="10.57934903"
                        xFract="0.99999211"
                        y3="1.76015446"
                        yFract="0.16637513"
                        z3="5.54465236"
                        zFract="0.24560824"/>
                  <atom elementType="Co"
                        id="a41"
                        x3="7.04946372"
                        xFract="0.66633666"
                        y3="1.77141775"
                        yFract="0.16743977"
                        z3="5.54512012"
                        zFract="0.24562896"/>
                  <atom elementType="Co"
                        id="a42"
                        x3="3.52101488"
                        xFract="0.33281699"
                        y3="1.76782836"
                        yFract="0.16710049"
                        z3="5.55504846"
                        zFract="0.24606875"/>
                  <atom elementType="Co"
                        id="a43"
                        x3="1.76807189"
                        xFract="0.16712351"
                        y3="3.52755244"
                        yFract="0.33343494"
                        z3="5.5490631"
                        zFract="0.24580362"/>
                  <atom elementType="Co"
                        id="a44"
                        x3="5.28683717"
                        xFract="0.49972786"
                        y3="3.52537996"
                        yFract="0.33322959"
                        z3="5.55286047"
                        zFract="0.24597183"/>
                  <atom elementType="Co"
                        id="a45"
                        x3="8.80784697"
                        xFract="0.83254437"
                        y3="3.52119621"
                        yFract="0.33283413"
                        z3="5.53917088"
                        zFract="0.24536543"/>
                  <atom elementType="Co"
                        id="a46"
                        x3="0.00066079"
                        xFract="0.00006246"
                        y3="5.28157464"
                        yFract="0.49923043"
                        z3="5.53292365"
                        zFract="0.2450887"/>
                  <atom elementType="Co"
                        id="a47"
                        x3="3.5326184"
                        xFract="0.33391379"
                        y3="5.29103244"
                        yFract="0.50012441"
                        z3="5.55455113"
                        zFract="0.24604672"/>
                  <atom elementType="Co"
                        id="a48"
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                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a71" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a72" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a54 a68" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a71 a73" 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 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a69" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
               </bondArray>
               <formula concise="CH10Co72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Co O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4390.295799999995</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">707.0000</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 Co 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">Co C O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.93 12.01 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">9.00 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="a47 a67" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a61" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a47 a65" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a65" order="S"/>
                  <bond atomRefs2="a48 a68" order="S"/>
                  <bond atomRefs2="a48 a66" order="S"/>
                  <bond atomRefs2="a48 a62" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a70" order="S"/>
                  <bond atomRefs2="a49 a64" order="S"/>
                  <bond atomRefs2="a49 a67" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a65" order="S"/>
                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a50 a71" order="S"/>
                  <bond atomRefs2="a51 a69" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a72" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a52 a72" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a54 a68" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a73" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a71 a73" 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 a84" order="S"/>
                  <bond atomRefs2="a77 a85" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a87" order="S"/>
                  <bond atomRefs2="a90 a69" order="S"/>
                  <bond atomRefs2="a90 a78" order="S"/>
                  <bond atomRefs2="a90 a77" order="S"/>
                  <bond atomRefs2="a90 a79" order="S"/>
                  <bond atomRefs2="a90 a75" order="S"/>
               </bondArray>
               <formula concise="CH10Co72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Co O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4390.295799999995</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">2025-03-04T14:10:47.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.57518868</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="Co"
                        id="a1"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a2"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a3"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a5"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a6"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a7"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a8"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a9"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a11"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a12"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a13"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a14"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a15"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a16"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a17"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a18"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="2.00000008"
                        zFract="0.08859284"/>
                  <atom elementType="Co"
                        id="a19"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a20"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a21"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a22"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a23"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a24"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="1.76323879"
                        yFract="0.16666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a25"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a26"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a27"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.52647747"
                        yFract="0.33333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        id="a28"
                        x3="5.28971625"
                        xFract="0.5000"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        id="a29"
                        x3="1.76323879"
                        xFract="0.16666667"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="3.7632388"
                        zFract="0.166698"/>
                  <atom elementType="Co"
                        id="a30"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="5.28971625"
                        yFract="0.5000"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        id="a31"
                        x3="3.52647747"
                        xFract="0.33333333"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        id="a32"
                        x3="7.05295504"
                        xFract="0.66666667"
                        y3="7.05295504"
                        yFract="0.66666667"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        xFract="0.0000"
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                        yFract="0.66666667"
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                        xFract="0.16666667"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        x3="5.28971625"
                        xFract="0.5000"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        id="a36"
                        x3="8.81619372"
                        xFract="0.83333333"
                        y3="8.81619372"
                        yFract="0.83333333"
                        z3="3.7632388"
                        zFract="0.166698"/>
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                        id="a37"
                        x3="5.27799128"
                        xFract="0.49889172"
                        y3="0.00466489"
                        yFract="0.00044094"
                        z3="5.53608372"
                        zFract="0.24522868"/>
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                        id="a38"
                        x3="8.81251208"
                        xFract="0.83298533"
                        y3="10.57644709"
                        yFract="0.99971781"
                        z3="5.54666968"
                        zFract="0.2456976"/>
                  <atom elementType="Co"
                        id="a39"
                        x3="1.76674883"
                        xFract="0.16699845"
                        y3="10.56996127"
                        yFract="0.99910475"
                        z3="5.56583534"
                        zFract="0.24654657"/>
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                        id="a40"
                        x3="0.00098145"
                        xFract="0.00009277"
                        y3="1.76079197"
                        yFract="0.16643539"
                        z3="5.54458441"
                        zFract="0.24560523"/>
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                        id="a41"
                        x3="7.04940141"
                        xFract="0.66633077"
                        y3="1.77058588"
                        yFract="0.16736114"
                        z3="5.54518875"
                        zFract="0.245632"/>
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                        xFract="0.3327887"
                        y3="1.77035367"
                        yFract="0.16733919"
                        z3="5.55424591"
                        zFract="0.2460332"/>
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                        xFract="0.16717247"
                        y3="3.52889889"
                        yFract="0.33356221"
                        z3="5.54870596"
                        zFract="0.2457878"/>
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                        x3="5.28707118"
                        xFract="0.49974998"
                        y3="3.52550754"
                        yFract="0.33324165"
                        z3="5.5504517"
                        zFract="0.24586513"/>
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                        xFract="0.83258434"
                        y3="3.51979433"
                        yFract="0.33270162"
                        z3="5.53786355"
                        zFract="0.24530752"/>
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                        xFract="0.99999118"
                        y3="5.27902616"
                        yFract="0.49898954"
                        z3="5.52827451"
                        zFract="0.24488276"/>
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                        x3="3.53375834"
                        xFract="0.33402154"
                        y3="5.29042529"
                        yFract="0.50006702"
                        z3="5.552695"
                        zFract="0.2459645"/>
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                        xFract="0.6661154"
                        y3="5.29920569"
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                        z3="5.55455181"
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                        zFract="0.24569377"/>
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                        zFract="0.32024305"/>
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                        x3="3.53929191"
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                        id="a60"
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                        zFract="0.32047841"/>
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                        z3="7.21920129"
                        zFract="0.31978476"/>
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                        id="a64"
                        x3="1.749036"
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                        zFract="0.32033127"/>
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                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">707.0000</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 Co 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">Co C O H K</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">58.93 12.01 16.00 1.00 39.10</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">9.00 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>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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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">-.5E-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>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.57518868</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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               <parameter dictRef="v:ediffg">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:programVersion">
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               <parameter dictRef="cc:subversion">
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               <parameter dictRef="v:platform">
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               <parameter dictRef="cc:rundate">
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            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.57518868</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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                  <bond atomRefs2="a90 a79" order="S"/>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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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">-.5E-01</scalar>
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               <parameter dictRef="v:ibrion">
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">707.0000</scalar>
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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">
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               <parameter dictRef="v:aexx">
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                  <bond atomRefs2="a90 a75" order="S"/>
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               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
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               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
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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">
                  <scalar dataType="xsd:integer">2</scalar>
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               <parameter dictRef="v:potim">
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               <parameter dictRef="cc:temp">
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               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">707.0000</scalar>
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               <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>
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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>
               </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>
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               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
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               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
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               <parameter dictRef="v:lhfone">
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               <parameter dictRef="v:aexx">
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               <parameter dictRef="v:vdwversion">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">127.518</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">124.312</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-573.78632825</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-573.74205066</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-573.76418945</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.7337</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5500158E-03</array>
                  </module>
               </property>
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               <crystal>
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.57518868</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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                  <bond atomRefs2="a67 a70" order="S"/>
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                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
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                  <bond atomRefs2="a71 a73" order="S"/>
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               </bondArray>
               <formula concise="CH10Co72O6K">
                  <atomArray count="1 10 72 6 1" elementType="C H Co O K"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4390.295799999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
