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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:convention="http://www.xml-cml.org/convention/"
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        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <atom elementType="Ni"
                        id="a79"
                        x3="4.9240061"
                        xFract="0.50607402"
                        y3="1.27868504"
                        yFract="0.17851429"
                        z3="12.70693306"
                        zFract="0.46343785"/>
                  <atom elementType="Ni"
                        id="a80"
                        x3="4.92300584"
                        xFract="0.33939856"
                        y3="3.66472123"
                        yFract="0.51162334"
                        z3="12.66973638"
                        zFract="0.46208124"/>
                  <atom elementType="Ni"
                        id="a81"
                        x3="6.98912664"
                        xFract="0.67255306"
                        y3="2.47062393"
                        yFract="0.34491815"
                        z3="12.72892682"
                        zFract="0.46423999"/>
                  <atom elementType="Ni"
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                        x3="6.98779384"
                        xFract="0.50570564"
                        y3="4.85854763"
                        yFract="0.67829071"
                        z3="12.67006102"
                        zFract="0.46209308"/>
                  <atom elementType="Ni"
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                        x3="7.67657975"
                        xFract="0.50517581"
                        y3="6.05915009"
                        yFract="0.84590407"
                        z3="14.69008367"
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                  <atom elementType="Ni"
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                        x3="7.67777045"
                        xFract="0.67178613"
                        y3="3.67437693"
                        yFract="0.51297135"
                        z3="14.73464013"
                        zFract="0.53739088"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="5.6104996"
                        xFract="0.33903847"
                        y3="4.86065396"
                        yFract="0.67858477"
                        z3="14.70980276"
                        zFract="0.53648503"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="5.60469023"
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                        y3="2.47706118"
                        yFract="0.34581684"
                        z3="14.73653477"
                        zFract="0.53745998"/>
                  <atom elementType="Ni"
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                        y3="6.06328897"
                        yFract="0.84648189"
                        z3="12.70109449"
                        zFract="0.46322491"/>
                  <atom elementType="C"
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                        x3="4.60469026"
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                        y3="1.87706123"
                        yFract="0.26205222"
                        z3="16.2365348"
                        zFract="0.59216687"/>
                  <atom elementType="C"
                        id="a89"
                        x3="5.42906022"
                        xFract="0.58007226"
                        y3="1.09337629"
                        yFract="0.15264376"
                        z3="17.06858175"
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               <bondArray>
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                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a44" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
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                  <bond atomRefs2="a16 a50" order="S"/>
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                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
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                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
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                  <bond atomRefs2="a37 a49" order="S"/>
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                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
               </bondArray>
               <formula concise="C2H20F10Ni38O19">
                  <atomArray count="2 20 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2748.3432320000006</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">592.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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>
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               <parameter dictRef="v:aexx">
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            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
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                  <array dataType="xsd:double" dictRef="cc:valence" size="6">7.00 1.00 10.00 6.00 10.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">10 20 14 19 24 2</array>
               </module>
            </module>
         </module>
         <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>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="89">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89</array>
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.175</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.327</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">40.584</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">42.086</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">-447.69731015</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.66949140</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.68340078</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7336</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1317071E-03</array>
                  </module>
               </property>
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            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.271037004590198</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004590198</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366100465</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">60.0</scalar>
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                        y3="2.66098348"
                        yFract="0.37149381"
                        z3="2.85632367"
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                        x3="9.44053641"
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                  <bond atomRefs2="a88 a89" order="S"/>
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               <formula concise="C2H20F10Ni38O19">
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               </formula>
               <property dictRef="cml:molmass">
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               </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">2024-05-31T10:23:26.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004774977</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366</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">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.83960128"
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                        id="a88"
                        x3="4.90721552"
                        xFract="0.48929601"
                        y3="1.48996226"
                        yFract="0.20801022"
                        z3="16.37634516"
                        zFract="0.59726593"/>
                  <atom elementType="C"
                        id="a89"
                        x3="6.14517533"
                        xFract="0.71170273"
                        y3="0.44800484"
                        yFract="0.06254493"
                        z3="16.77761675"
                        zFract="0.61190081"/>
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               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
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                  <bond atomRefs2="a30 a89" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
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                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a38 a56" order="S"/>
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                  <bond atomRefs2="a39 a57" order="S"/>
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                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
               </bondArray>
               <formula concise="C2H20F10Ni38O19">
                  <atomArray count="2 20 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2748.3432320000006</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-05</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">592.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
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               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
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               </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.173</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.319</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">40.491</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">41.982</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.68650977</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.65934912</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.67292945</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7729</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3814926E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.271037005</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004774977</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366</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">60.0</scalar>
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                        xFract="0.64285825"
                        y3="3.81908104"
                        yFract="0.53317316"
                        z3="14.70604117"
                        zFract="0.53634784"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="5.45986115"
                        xFract="0.31161054"
                        y3="4.99266909"
                        yFract="0.6970151"
                        z3="14.67411658"
                        zFract="0.53518351"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="5.44562591"
                        xFract="0.47498732"
                        y3="2.62750065"
                        yFract="0.36681935"
                        z3="14.91042101"
                        zFract="0.54380183"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="4.76389429"
                        xFract="0.14422156"
                        y3="6.1852096"
                        yFract="0.86350295"
                        z3="12.66450431"
                        zFract="0.46189042"/>
                  <atom elementType="C"
                        id="a88"
                        x3="4.82657824"
                        xFract="0.47764099"
                        y3="1.51726255"
                        yFract="0.21182155"
                        z3="16.30427307"
                        zFract="0.59463737"/>
                  <atom elementType="C"
                        id="a89"
                        x3="6.34337241"
                        xFract="0.73987159"
                        y3="0.38774921"
                        yFract="0.05413278"
                        z3="16.64452757"
                        zFract="0.60704688"/>
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               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a30 a89" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
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                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
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                  <bond atomRefs2="a73 a75" order="S"/>
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                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a76 a88" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a76 a86" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a89" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
               </bondArray>
               <formula concise="C2H20F10Ni38O19">
                  <atomArray count="2 20 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2748.3432320000006</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-05</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">592.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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="6">PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">F H Ni O Ni C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">19.00 1.00 58.69 16.00 58.69 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">7.00 1.00 10.00 6.00 10.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">10 20 14 19 24 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.175</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.318</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">40.407</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">41.900</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.69568377</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.66936774</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.68252576</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7649</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5003896E-04</array>
                  </module>
               </property>
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            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004774977</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366</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">60.0</scalar>
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                        x3="7.51012939"
                        xFract="0.64001814"
                        y3="3.83911776"
                        yFract="0.53597044"
                        z3="14.69833949"
                        zFract="0.53606695"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="5.44524995"
                        xFract="0.30856121"
                        y3="5.01104601"
                        yFract="0.69958066"
                        z3="14.66934213"
                        zFract="0.53500938"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="5.42641122"
                        xFract="0.4712648"
                        y3="2.64754811"
                        yFract="0.36961813"
                        z3="14.890343"
                        zFract="0.54306956"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="4.74973361"
                        xFract="0.14171499"
                        y3="6.19659135"
                        yFract="0.86509193"
                        z3="12.66376866"
                        zFract="0.46186359"/>
                  <atom elementType="C"
                        id="a88"
                        x3="4.72011449"
                        xFract="0.46281128"
                        y3="1.54531021"
                        yFract="0.21573722"
                        z3="16.24562497"
                        zFract="0.5924984"/>
                  <atom elementType="C"
                        id="a89"
                        x3="6.54525011"
                        xFract="0.76816112"
                        y3="0.33213989"
                        yFract="0.04636929"
                        z3="16.51604475"
                        zFract="0.60236095"/>
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               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
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                  <bond atomRefs2="a16 a50" order="S"/>
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                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a30 a89" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
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                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
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                  <bond atomRefs2="a38 a56" order="S"/>
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                  <bond atomRefs2="a72 a82" order="S"/>
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                  <bond atomRefs2="a75 a77" order="S"/>
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                  <bond atomRefs2="a76 a89" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
               </bondArray>
               <formula concise="C2H20F10Ni38O19">
                  <atomArray count="2 20 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2748.3432320000006</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-05</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">592.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">F H Ni O Ni C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">19.00 1.00 58.69 16.00 58.69 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">7.00 1.00 10.00 6.00 10.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">10 20 14 19 24 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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               </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.174</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.274</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">40.427</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">41.876</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.56535235</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.53712307</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.55123771</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7960</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3234082E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004774977</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366</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">60.0</scalar>
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                        x3="7.49807026"
                        xFract="0.63712663"
                        y3="3.85965409"
                        yFract="0.53883747"
                        z3="14.69048728"
                        zFract="0.53578057"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="5.43039298"
                        xFract="0.30546159"
                        y3="5.02971769"
                        yFract="0.70218737"
                        z3="14.6644953"
                        zFract="0.53483261"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="5.40673996"
                        xFract="0.46749738"
                        y3="2.66744802"
                        yFract="0.37239631"
                        z3="14.87043911"
                        zFract="0.54234364"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="4.73536855"
                        xFract="0.13917253"
                        y3="6.20813326"
                        yFract="0.86670327"
                        z3="12.66302973"
                        zFract="0.46183664"/>
                  <atom elementType="C"
                        id="a88"
                        x3="4.59899061"
                        xFract="0.445905"
                        y3="1.57771444"
                        yFract="0.2202611"
                        z3="16.21735531"
                        zFract="0.59146737"/>
                  <atom elementType="C"
                        id="a89"
                        x3="6.75329688"
                        xFract="0.79678972"
                        y3="0.28235826"
                        yFract="0.03941939"
                        z3="16.38820162"
                        zFract="0.59769835"/>
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               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
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                  <bond atomRefs2="a22 a56" order="S"/>
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                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a30 a89" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
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                  <bond atomRefs2="a72 a82" order="S"/>
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                  <bond atomRefs2="a75 a77" order="S"/>
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                  <bond atomRefs2="a76 a79" order="S"/>
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                  <bond atomRefs2="a76 a89" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
               </bondArray>
               <formula concise="C2H20F10Ni38O19">
                  <atomArray count="2 20 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2748.3432320000006</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-05</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">592.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</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">
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                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">F H Ni O Ni C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">19.00 1.00 58.69 16.00 58.69 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">7.00 1.00 10.00 6.00 10.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">10 20 14 19 24 2</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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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.180</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.321</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">39.222</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">40.722</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.70407945</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-447.67847543</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-447.69127744</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7826</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.8035162E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.271037005</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004774977</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366</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">60.0</scalar>
               </crystal>
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                        x3="4.1367"
                        xFract="0.0276224"
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                        yFract="0.65817636"
                        z3="2.85657"
                        zFract="0.10418271"/>
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                        x3="5.90046"
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                        x3="6.50695"
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                        yFract="0.65817636"
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                        zFract="0.26793866"/>
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                        xFract="0.64456558"
                        y3="3.8113266"
                        yFract="0.53209058"
                        z3="14.7289296"
                        zFract="0.53718261"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="5.46245168"
                        xFract="0.31297767"
                        y3="4.97757071"
                        yFract="0.69490725"
                        z3="14.6380819"
                        zFract="0.53386928"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="5.43177238"
                        xFract="0.47359976"
                        y3="2.62338362"
                        yFract="0.36624458"
                        z3="14.9114015"
                        zFract="0.54383759"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="4.76592036"
                        xFract="0.14558594"
                        y3="6.16917295"
                        yFract="0.86126411"
                        z3="12.63061269"
                        zFract="0.46065435"/>
                  <atom elementType="C"
                        id="a88"
                        x3="4.54572604"
                        xFract="0.44333712"
                        y3="1.52224458"
                        yFract="0.21251708"
                        z3="16.24887301"
                        zFract="0.59261686"/>
                  <atom elementType="C"
                        id="a89"
                        x3="6.61449093"
                        xFract="0.74471963"
                        y3="0.78788793"
                        yFract="0.10999523"
                        z3="16.23318531"
                        zFract="0.59204471"/>
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               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a40" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a11 a45" order="S"/>
                  <bond atomRefs2="a12 a46" order="S"/>
                  <bond atomRefs2="a13 a47" order="S"/>
                  <bond atomRefs2="a14 a48" order="S"/>
                  <bond atomRefs2="a15 a49" order="S"/>
                  <bond atomRefs2="a16 a50" order="S"/>
                  <bond atomRefs2="a17 a51" order="S"/>
                  <bond atomRefs2="a18 a52" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a22 a56" order="S"/>
                  <bond atomRefs2="a23 a57" order="S"/>
                  <bond atomRefs2="a24 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a26 a60" order="S"/>
                  <bond atomRefs2="a27 a61" order="S"/>
                  <bond atomRefs2="a28 a62" order="S"/>
                  <bond atomRefs2="a29 a89" order="S"/>
                  <bond atomRefs2="a30 a89" order="S"/>
                  <bond atomRefs2="a30 a78" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a56" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a33 a62" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a61" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a54" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a59" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a38 a55" order="S"/>
                  <bond atomRefs2="a38 a50" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a57" order="S"/>
                  <bond atomRefs2="a40 a56" order="S"/>
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                  <bond atomRefs2="a72 a77" order="S"/>
                  <bond atomRefs2="a72 a83" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a77" order="S"/>
                  <bond atomRefs2="a76 a88" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a76 a86" order="S"/>
                  <bond atomRefs2="a76 a89" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
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                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a89" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
               </bondArray>
               <formula concise="C2H20F10Ni38O19">
                  <atomArray count="2 20 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2748.3432320000006</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-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">592.0000</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:ldau">
                  <scalar>true</scalar>
               </parameter>
               <parameter dictRef="v:ldautype">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ldaul">
                  <array dataType="xsd:integer" size="6">-1 -1 2 -1 -1 -1</array>
               </parameter>
               <parameter dictRef="v:ldauu">
                  <array dataType="xsd:double" size="6">0 0 5.5 0 0.0 0</array>
               </parameter>
               <parameter dictRef="v:ldauj">
                  <array dataType="xsd:double" size="6">0 0 0 0 0 0</array>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="6">PAW_PBE F 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE Ni 02Aug2007|PAW_PBE O 08Apr2002|PAW_PBE Ni 02Aug2007|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="6">F H Ni O Ni C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="6">19.00 1.00 58.69 16.00 58.69 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="6">7.00 1.00 10.00 6.00 10.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="6">10 20 14 19 24 2</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.355</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">39.004</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">40.552</scalar>
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                  </module>
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               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-448.32921335</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-448.29790589</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-448.31355962</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.7834</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1877315E-02</array>
                  </module>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">8.271037004590198</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">27.418850366100465</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">60.0</scalar>
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         </module>
      </module>
   </module>
</module>
