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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"
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                        x3="5.45695603"
                        xFract="0.65104505"
                        y3="0.12494725"
                        yFract="0.0174436"
                        z3="14.94095464"
                        zFract="0.54491543"/>
                  <atom elementType="Ni"
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                        x3="9.62032758"
                        xFract="0.81928151"
                        y3="4.92598696"
                        yFract="0.68770576"
                        z3="14.66503683"
                        zFract="0.53485236"/>
                  <atom elementType="Ni"
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                        x3="7.55561315"
                        xFract="0.82082431"
                        y3="1.32769472"
                        yFract="0.18535642"
                        z3="14.76280751"
                        zFract="0.53841818"/>
                  <atom elementType="Ni"
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                        x3="4.78160237"
                        xFract="0.48663884"
                        y3="1.31046014"
                        yFract="0.18295034"
                        z3="12.85577465"
                        zFract="0.46886629"/>
                  <atom elementType="Ni"
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                        x3="4.79556491"
                        xFract="0.3232374"
                        y3="3.67550953"
                        yFract="0.51312947"
                        z3="12.70636604"
                        zFract="0.46341717"/>
                  <atom elementType="Ni"
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                        x3="6.81976686"
                        xFract="0.65011506"
                        y3="2.49872775"
                        yFract="0.34884166"
                        z3="12.77529127"
                        zFract="0.46593096"/>
                  <atom elementType="Ni"
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                        y3="4.89363767"
                        yFract="0.68318955"
                        z3="12.60366929"
                        zFract="0.45967169"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="7.53767273"
                        xFract="0.4850108"
                        y3="6.1074371"
                        yFract="0.85264531"
                        z3="14.59180793"
                        zFract="0.53218161"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="7.56004977"
                        xFract="0.65262496"
                        y3="3.7449789"
                        yFract="0.52282793"
                        z3="14.67984849"
                        zFract="0.53539256"/>
                  <atom elementType="Ni"
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                        x3="5.48182811"
                        xFract="0.31855646"
                        y3="4.93121074"
                        yFract="0.68843504"
                        z3="14.66268813"
                        zFract="0.5347667"/>
                  <atom elementType="Ni"
                        id="a89"
                        x3="5.50379363"
                        xFract="0.48483996"
                        y3="2.5871026"
                        yFract="0.36117947"
                        z3="14.97668332"
                        zFract="0.5462185"/>
                  <atom elementType="Ni"
                        id="a90"
                        x3="4.77579862"
                        xFract="0.15178064"
                        y3="6.09753822"
                        yFract="0.85126335"
                        z3="12.6825769"
                        zFract="0.46254955"/>
                  <atom elementType="C"
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                        x3="4.56446602"
                        xFract="0.48516222"
                        y3="0.9555228"
                        yFract="0.13339835"
                        z3="16.48941694"
                        zFract="0.6013898"/>
                  <atom elementType="C"
                        id="a92"
                        x3="4.03045892"
                        xFract="0.48387622"
                        y3="0.04901842"
                        yFract="0.00684335"
                        z3="17.59635404"
                        zFract="0.64176119"/>
                  <atom elementType="C"
                        id="a93"
                        x3="2.70349928"
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                        y3="0.55751362"
                        yFract="0.0778332"
                        z3="18.17631592"
                        zFract="0.66291313"/>
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               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
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                  <bond atomRefs2="a25 a62" order="S"/>
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                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
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                  <bond atomRefs2="a76 a80" order="S"/>
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                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
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                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">599.0000</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">
                  <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 23 14 19 24 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
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                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a70 a83" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a70 a89" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a79" order="S"/>
                  <bond atomRefs2="a71 a91" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a87" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a72 a80" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a86" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a91 a92" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">2024-07-18T13:15:20.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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>
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="2.85632364"
                        zFract="0.10417372"/>
                  <atom elementType="F"
                        id="a2"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="2.86088285"
                        zFract="0.10434"/>
                  <atom elementType="F"
                        id="a3"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="7.3463238"
                        zFract="0.26792968"/>
                  <atom elementType="F"
                        id="a4"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="7.35088274"
                        zFract="0.26809595"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="2.86764653"
                        zFract="0.10458668"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="7.35764669"
                        zFract="0.26834264"/>
                  <atom elementType="F"
                        id="a7"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="2.83591963"
                        zFract="0.10342956"/>
                  <atom elementType="F"
                        id="a8"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="2.85656739"
                        zFract="0.10418261"/>
                  <atom elementType="F"
                        id="a9"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="7.32591952"
                        zFract="0.26718551"/>
                  <atom elementType="F"
                        id="a10"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="7.34656756"
                        zFract="0.26793857"/>
                  <atom elementType="H"
                        id="a11"
                        x3="9.8517945"
                        xFract="0.90839871"
                        y3="4.05021921"
                        yFract="0.56544183"
                        z3="5.87874218"
                        zFract="0.21440513"/>
                  <atom elementType="H"
                        id="a12"
                        x3="10.63380252"
                        xFract="0.79022651"
                        y3="7.09761479"
                        yFract="0.99088175"
                        z3="5.83005452"
                        zFract="0.21262943"/>
                  <atom elementType="H"
                        id="a13"
                        x3="10.01310226"
                        xFract="0.92973678"
                        y3="4.02392632"
                        yFract="0.56177114"
                        z3="10.38594657"
                        zFract="0.37878855"/>
                  <atom elementType="H"
                        id="a14"
                        x3="10.60613701"
                        xFract="0.78852155"
                        y3="7.07412175"
                        yFract="0.98760194"
                        z3="10.33130053"
                        zFract="0.37679554"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.94229677"
                        xFract="0.31070088"
                        y3="0.64515133"
                        yFract="0.0900681"
                        z3="2.00000004"
                        zFract="0.07294252"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.52600263"
                        xFract="0.16992967"
                        y3="3.67282766"
                        yFract="0.51275506"
                        z3="2.00373257"
                        zFract="0.07307865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99411984"
                        xFract="0.05005908"
                        y3="1.00472689"
                        yFract="0.14026762"
                        z3="5.87988911"
                        zFract="0.21444696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.94229677"
                        xFract="0.31070088"
                        y3="0.64515133"
                        yFract="0.0900681"
                        z3="6.48999993"
                        zFract="0.23669847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.52600263"
                        xFract="0.16992967"
                        y3="3.67282766"
                        yFract="0.51275506"
                        z3="6.49373273"
                        zFract="0.23683461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.48006451"
                        xFract="0.40797727"
                        y3="1.9150756"
                        yFract="0.26735932"
                        z3="5.90632444"
                        zFract="0.21541109"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8517382"
                        xFract="0.22505047"
                        y3="5.17941637"
                        yFract="0.72308646"
                        z3="5.87799995"
                        zFract="0.21437806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="7.08704356"
                        xFract="0.64748299"
                        y3="2.99937123"
                        yFract="0.41873535"
                        z3="5.8294971"
                        zFract="0.2126091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.74594158"
                        xFract="0.5243734"
                        y3="5.90426638"
                        yFract="0.82428111"
                        z3="5.87800488"
                        zFract="0.21437824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.16153005"
                        xFract="0.07404674"
                        y3="0.95104611"
                        yFract="0.13277337"
                        z3="10.38439988"
                        zFract="0.37873214"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19724372"
                        xFract="0.36980385"
                        y3="1.97208255"
                        yFract="0.27531793"
                        z3="10.42267522"
                        zFract="0.38012809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.75299141"
                        xFract="0.22115508"
                        y3="5.0641867"
                        yFract="0.70699951"
                        z3="10.38342952"
                        zFract="0.37869675"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.09036971"
                        xFract="0.6467298"
                        y3="3.01592239"
                        yFract="0.42104602"
                        z3="10.34540232"
                        zFract="0.37730985"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.68852549"
                        xFract="0.50837643"
                        y3="6.03398908"
                        yFract="0.8423914"
                        z3="10.39078463"
                        zFract="0.378965"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.94358975"
                        xFract="0.54554978"
                        y3="5.94323328"
                        yFract="0.82972119"
                        z3="16.85716432"
                        zFract="0.61480201"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.91415434"
                        xFract="0.60869368"
                        y3="6.71971002"
                        yFract="0.93812333"
                        z3="18.12495739"
                        zFract="0.66104002"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.90372478"
                        xFract="0.20430258"
                        y3="0.37053863"
                        yFract="0.05173005"
                        z3="17.29126559"
                        zFract="0.63063423"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.45598936"
                        xFract="0.31946876"
                        y3="6.60543804"
                        yFract="0.92217008"
                        z3="18.75589941"
                        zFract="0.68405127"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.84899153"
                        xFract="0.26423956"
                        y3="1.14914011"
                        yFract="0.16042882"
                        z3="18.59075952"
                        zFract="0.67802841"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="8.2674944"
                        xFract="0.69536058"
                        y3="4.35808458"
                        yFract="0.60842221"
                        z3="3.96209517"
                        zFract="0.1445026"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="11.22992035"
                        xFract="0.98259714"
                        y3="5.37424715"
                        yFract="0.75028634"
                        z3="3.99580089"
                        zFract="0.14573189"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.26832075"
                        xFract="0.6951452"
                        y3="4.36260138"
                        yFract="0.60905279"
                        z3="8.46310756"
                        zFract="0.30866019"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="11.22889168"
                        xFract="0.98285816"
                        y3="5.36872611"
                        yFract="0.74951556"
                        z3="8.45643546"
                        zFract="0.30841685"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="4.71504653"
                        xFract="0.55154726"
                        y3="0.26531335"
                        yFract="0.03703979"
                        z3="3.97499464"
                        zFract="0.14497306"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.70432107"
                        xFract="0.5496916"
                        y3="0.27332022"
                        yFract="0.03815761"
                        z3="8.45851107"
                        zFract="0.30849255"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="2.38294635"
                        xFract="0.1264835"
                        y3="2.3153997"
                        yFract="0.32324765"
                        z3="4.01153327"
                        zFract="0.14630567"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="5.30846801"
                        xFract="0.40762737"
                        y3="3.35492516"
                        yFract="0.46837342"
                        z3="3.97193771"
                        zFract="0.14486157"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="5.91917574"
                        xFract="0.26675018"
                        y3="6.43088836"
                        yFract="0.8978016"
                        z3="3.98980877"
                        zFract="0.14551335"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="7.67633667"
                        xFract="0.8376526"
                        y3="1.29571432"
                        yFract="0.18089171"
                        z3="3.96735849"
                        zFract="0.14469456"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="2.38766563"
                        xFract="0.12712107"
                        y3="2.31444001"
                        yFract="0.32311367"
                        z3="8.46877723"
                        zFract="0.30886697"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="5.2965714"
                        xFract="0.40631967"
                        y3="3.35305356"
                        yFract="0.46811213"
                        z3="8.45985788"
                        zFract="0.30854167"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="5.92058533"
                        xFract="0.26667407"
                        y3="6.43442019"
                        yFract="0.89829467"
                        z3="8.46400855"
                        zFract="0.30869305"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="7.67590947"
                        xFract="0.83763328"
                        y3="1.29525117"
                        yFract="0.18082705"
                        z3="8.45968679"
                        zFract="0.30853543"/>
                  <atom elementType="O"
                        id="a48"
                        x3="10.01735171"
                        xFract="0.93054381"
                        y3="4.01972519"
                        yFract="0.56118463"
                        z3="4.9184548"
                        zFract="0.17938224"/>
                  <atom elementType="O"
                        id="a49"
                        x3="10.63172731"
                        xFract="0.79044642"
                        y3="7.09087004"
                        yFract="0.98994013"
                        z3="4.85552607"
                        zFract="0.17708715"/>
                  <atom elementType="O"
                        id="a50"
                        x3="10.02187381"
                        xFract="0.93100239"
                        y3="4.02098816"
                        yFract="0.56136095"
                        z3="9.40575859"
                        zFract="0.34303986"/>
                  <atom elementType="O"
                        id="a51"
                        x3="10.62408599"
                        xFract="0.78981518"
                        y3="7.08667793"
                        yFract="0.98935488"
                        z3="9.35263429"
                        zFract="0.34110235"/>
                  <atom elementType="O"
                        id="a52"
                        x3="2.95480518"
                        xFract="0.31437503"
                        y3="0.61418119"
                        yFract="0.08574443"
                        z3="2.97352853"
                        zFract="0.10844833"/>
                  <atom elementType="O"
                        id="a53"
                        x3="3.54594492"
                        xFract="0.17124785"
                        y3="3.68848467"
                        yFract="0.5149409"
                        z3="2.97735428"
                        zFract="0.10858786"/>
                  <atom elementType="O"
                        id="a54"
                        x3="1.15954199"
                        xFract="0.07252973"
                        y3="0.96933514"
                        yFract="0.13532666"
                        z3="4.9197029"
                        zFract="0.17942776"/>
                  <atom elementType="O"
                        id="a55"
                        x3="2.95480518"
                        xFract="0.31437503"
                        y3="0.61418119"
                        yFract="0.08574443"
                        z3="7.46352842"
                        zFract="0.27220428"/>
                  <atom elementType="O"
                        id="a56"
                        x3="3.54594492"
                        xFract="0.17124785"
                        y3="3.68848467"
                        yFract="0.5149409"
                        z3="7.46735417"
                        zFract="0.27234381"/>
                  <atom elementType="O"
                        id="a57"
                        x3="4.19908419"
                        xFract="0.37030926"
                        y3="1.96802991"
                        yFract="0.27475215"
                        z3="4.97129695"
                        zFract="0.18130946"/>
                  <atom elementType="O"
                        id="a58"
                        x3="4.74929235"
                        xFract="0.22018277"
                        y3="5.07170892"
                        yFract="0.70804967"
                        z3="4.91442313"
                        zFract="0.1792352"/>
                  <atom elementType="O"
                        id="a59"
                        x3="7.08337626"
                        xFract="0.64705389"
                        y3="2.99916651"
                        yFract="0.41870677"
                        z3="4.85487131"
                        zFract="0.17706327"/>
                  <atom elementType="O"
                        id="a60"
                        x3="7.69177741"
                        xFract="0.50800455"
                        y3="6.04494908"
                        yFract="0.8439215"
                        z3="4.91456297"
                        zFract="0.1792403"/>
                  <atom elementType="O"
                        id="a61"
                        x3="1.15917033"
                        xFract="0.07257206"
                        y3="0.968085"
                        yFract="0.13515213"
                        z3="9.40474711"
                        zFract="0.34300297"/>
                  <atom elementType="O"
                        id="a62"
                        x3="4.16830419"
                        xFract="0.3661508"
                        y3="1.97429089"
                        yFract="0.27562623"
                        z3="9.44386915"
                        zFract="0.3444298"/>
                  <atom elementType="O"
                        id="a63"
                        x3="4.74411071"
                        xFract="0.21931665"
                        y3="5.07514197"
                        yFract="0.70852895"
                        z3="9.40354973"
                        zFract="0.3429593"/>
                  <atom elementType="O"
                        id="a64"
                        x3="7.07854966"
                        xFract="0.6462673"
                        y3="3.00207516"
                        yFract="0.41911284"
                        z3="9.36645093"
                        zFract="0.34160626"/>
                  <atom elementType="O"
                        id="a65"
                        x3="7.68621613"
                        xFract="0.50707659"
                        y3="6.04861048"
                        yFract="0.84443266"
                        z3="9.40991282"
                        zFract="0.34319137"/>
                  <atom elementType="O"
                        id="a66"
                        x3="5.05141683"
                        xFract="0.48073281"
                        y3="1.86240143"
                        yFract="0.2600056"
                        z3="16.86437218"
                        zFract="0.61506489"/>
                  <atom elementType="Ni"
                        id="a67"
                        x3="8.92677396"
                        xFract="0.98598842"
                        y3="1.3364976"
                        yFract="0.18658537"
                        z3="12.67671201"
                        zFract="0.46233565"/>
                  <atom elementType="Ni"
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                        x3="2.74136694"
                        xFract="0.32128634"
                        y3="0.14548487"
                        yFract="0.02031081"
                        z3="12.62598329"
                        zFract="0.46048551"/>
                  <atom elementType="Ni"
                        id="a69"
                        x3="2.73660294"
                        xFract="0.15582831"
                        y3="2.50756136"
                        yFract="0.3500749"
                        z3="12.65173535"
                        zFract="0.46142472"/>
                  <atom elementType="Ni"
                        id="a70"
                        x3="3.43224323"
                        xFract="0.15605738"
                        y3="3.70916405"
                        yFract="0.5178279"
                        z3="14.6314874"
                        zFract="0.53362877"/>
                  <atom elementType="Ni"
                        id="a71"
                        x3="3.42205786"
                        xFract="0.32285535"
                        y3="1.30199872"
                        yFract="0.18176906"
                        z3="14.83993646"
                        zFract="0.54123117"/>
                  <atom elementType="Ni"
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                        x3="9.6454688"
                        xFract="0.9906389"
                        y3="2.51469148"
                        yFract="0.35107032"
                        z3="14.68217361"
                        zFract="0.53547736"/>
                  <atom elementType="Ni"
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                        y3="0.12450401"
                        yFract="0.01738172"
                        z3="14.67236068"
                        zFract="0.53511947"/>
                  <atom elementType="Ni"
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                        xFract="0.82140438"
                        y3="3.71001357"
                        yFract="0.5179465"
                        z3="12.64133017"
                        zFract="0.46104523"/>
                  <atom elementType="Ni"
                        id="a75"
                        x3="8.95743329"
                        xFract="0.65589752"
                        y3="6.11843592"
                        yFract="0.85418083"
                        z3="12.61339749"
                        zFract="0.46002649"/>
                  <atom elementType="Ni"
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                        xFract="0.98992261"
                        y3="4.91313996"
                        yFract="0.68591222"
                        z3="12.60662641"
                        zFract="0.45977954"/>
                  <atom elementType="Ni"
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                        y3="0.13250149"
                        yFract="0.01849823"
                        z3="12.73259409"
                        zFract="0.46437374"/>
                  <atom elementType="Ni"
                        id="a78"
                        x3="11.70794576"
                        xFract="0.9905137"
                        y3="6.08879995"
                        yFract="0.85004342"
                        z3="14.69560035"
                        zFract="0.53596705"/>
                  <atom elementType="Ni"
                        id="a79"
                        x3="5.49653509"
                        xFract="0.65684359"
                        y3="0.11043115"
                        yFract="0.01541704"
                        z3="14.86107996"
                        zFract="0.5420023"/>
                  <atom elementType="Ni"
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                        x3="9.65154467"
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                        y3="4.90133538"
                        yFract="0.68426421"
                        z3="14.62969256"
                        zFract="0.53356331"/>
                  <atom elementType="Ni"
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                        x3="7.58463679"
                        xFract="0.82531758"
                        y3="1.31359521"
                        yFract="0.18338802"
                        z3="14.74041234"
                        zFract="0.5376014"/>
                  <atom elementType="Ni"
                        id="a82"
                        x3="4.81043686"
                        xFract="0.48863917"
                        y3="1.3317465"
                        yFract="0.18592208"
                        z3="12.81923108"
                        zFract="0.4675335"/>
                  <atom elementType="Ni"
                        id="a83"
                        x3="4.81944894"
                        xFract="0.32525689"
                        y3="3.68794695"
                        yFract="0.51486583"
                        z3="12.6747288"
                        zFract="0.46226332"/>
                  <atom elementType="Ni"
                        id="a84"
                        x3="6.83904553"
                        xFract="0.65135359"
                        y3="2.51437638"
                        yFract="0.35102633"
                        z3="12.78628486"
                        zFract="0.46633191"/>
                  <atom elementType="Ni"
                        id="a85"
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                        yFract="0.68421656"
                        z3="12.61669763"
                        zFract="0.46014685"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="7.56988722"
                        xFract="0.49060654"
                        y3="6.08307047"
                        yFract="0.84924354"
                        z3="14.59628406"
                        zFract="0.53234486"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="7.58582435"
                        xFract="0.65758488"
                        y3="3.71856668"
                        yFract="0.51914058"
                        z3="14.69953248"
                        zFract="0.53611046"/>
                  <atom elementType="Ni"
                        id="a88"
                        x3="5.50691471"
                        xFract="0.32352534"
                        y3="4.90347853"
                        yFract="0.68456341"
                        z3="14.65153003"
                        zFract="0.53435975"/>
                  <atom elementType="Ni"
                        id="a89"
                        x3="5.51923921"
                        xFract="0.48952363"
                        y3="2.54675755"
                        yFract="0.35554699"
                        z3="15.0319079"
                        zFract="0.54823261"/>
                  <atom elementType="Ni"
                        id="a90"
                        x3="4.80622847"
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                        y3="6.10750594"
                        yFract="0.85265492"
                        z3="12.64883554"
                        zFract="0.46131896"/>
                  <atom elementType="C"
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                        x3="4.52689641"
                        xFract="0.49281451"
                        y3="0.78082471"
                        yFract="0.10900915"
                        z3="16.40399186"
                        zFract="0.59827424"/>
                  <atom elementType="C"
                        id="a92"
                        x3="8.11692625"
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                        y3="6.90375494"
                        yFract="0.96381742"
                        z3="17.38622831"
                        zFract="0.63409764"/>
                  <atom elementType="C"
                        id="a93"
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                        yFract="0.02882582"
                        z3="18.05386635"
                        zFract="0.65844724"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
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                  <bond atomRefs2="a34 a48" order="S"/>
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                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
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                  <bond atomRefs2="a72 a80" order="S"/>
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                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
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                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a86" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">599.0000</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 23 14 19 24 3</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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                        z3="14.58313"
                        zFract="0.53186511"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="7.59271"
                        xFract="0.65843879"
                        y3="3.71826"
                        yFract="0.51909777"
                        z3="14.71545"
                        zFract="0.53669099"/>
                  <atom elementType="Ni"
                        id="a88"
                        x3="5.5163"
                        xFract="0.32504946"
                        y3="4.8979"
                        yFract="0.6837846"
                        z3="14.64814"
                        zFract="0.53423611"/>
                  <atom elementType="Ni"
                        id="a89"
                        x3="5.52407"
                        xFract="0.49065269"
                        y3="2.53895"
                        yFract="0.354457"
                        z3="15.08879"
                        zFract="0.55030717"/>
                  <atom elementType="Ni"
                        id="a90"
                        x3="4.81902"
                        xFract="0.15583693"
                        y3="6.11429"
                        yFract="0.85360203"
                        z3="12.64257"
                        zFract="0.46109045"/>
                  <atom elementType="C"
                        id="a91"
                        x3="4.46273"
                        xFract="0.49077241"
                        y3="0.69894"
                        yFract="0.09757741"
                        z3="16.38191"
                        zFract="0.59746889"/>
                  <atom elementType="C"
                        id="a92"
                        x3="8.02971"
                        xFract="0.49677419"
                        y3="6.79115"
                        yFract="0.9480969"
                        z3="17.31667"
                        zFract="0.63156076"/>
                  <atom elementType="C"
                        id="a93"
                        x3="2.62882"
                        xFract="0.31329784"
                        y3="0.06499"
                        yFract="0.00907311"
                        z3="18.05867"
                        zFract="0.65862244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
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                  <bond atomRefs2="a13 a50" order="S"/>
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                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a29 a92" order="S"/>
                  <bond atomRefs2="a30 a92" order="S"/>
                  <bond atomRefs2="a31 a93" order="S"/>
                  <bond atomRefs2="a33 a93" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a62" order="S"/>
                  <bond atomRefs2="a45 a64" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a66 a91" order="S"/>
                  <bond atomRefs2="a66 a89" order="S"/>
                  <bond atomRefs2="a67 a74" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a84" order="S"/>
                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a67 a77" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a82" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a83" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a70 a89" order="S"/>
                  <bond atomRefs2="a70 a83" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a71 a91" order="S"/>
                  <bond atomRefs2="a71 a79" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a80" order="S"/>
                  <bond atomRefs2="a72 a87" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a86" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">2024-07-18T13:15:20.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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>
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="2.85632364"
                        zFract="0.10417372"/>
                  <atom elementType="F"
                        id="a2"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="2.86088285"
                        zFract="0.10434"/>
                  <atom elementType="F"
                        id="a3"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="7.3463238"
                        zFract="0.26792968"/>
                  <atom elementType="F"
                        id="a4"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="7.35088274"
                        zFract="0.26809595"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="2.86764653"
                        zFract="0.10458668"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="7.35764669"
                        zFract="0.26834264"/>
                  <atom elementType="F"
                        id="a7"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="2.83591963"
                        zFract="0.10342956"/>
                  <atom elementType="F"
                        id="a8"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="2.85656739"
                        zFract="0.10418261"/>
                  <atom elementType="F"
                        id="a9"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="7.32591952"
                        zFract="0.26718551"/>
                  <atom elementType="F"
                        id="a10"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="7.34656756"
                        zFract="0.26793857"/>
                  <atom elementType="H"
                        id="a11"
                        x3="9.8517945"
                        xFract="0.90839871"
                        y3="4.05021921"
                        yFract="0.56544183"
                        z3="5.87874218"
                        zFract="0.21440513"/>
                  <atom elementType="H"
                        id="a12"
                        x3="10.63380252"
                        xFract="0.79022651"
                        y3="7.09761479"
                        yFract="0.99088175"
                        z3="5.83005452"
                        zFract="0.21262943"/>
                  <atom elementType="H"
                        id="a13"
                        x3="10.01610204"
                        xFract="0.93039123"
                        y3="4.01974654"
                        yFract="0.56118761"
                        z3="10.38548045"
                        zFract="0.37877155"/>
                  <atom elementType="H"
                        id="a14"
                        x3="10.61010314"
                        xFract="0.78902456"
                        y3="7.07378523"
                        yFract="0.98755496"
                        z3="10.33251354"
                        zFract="0.37683978"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.94229677"
                        xFract="0.31070088"
                        y3="0.64515133"
                        yFract="0.0900681"
                        z3="2.00000004"
                        zFract="0.07294252"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.52600263"
                        xFract="0.16992967"
                        y3="3.67282766"
                        yFract="0.51275506"
                        z3="2.00373257"
                        zFract="0.07307865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99411984"
                        xFract="0.05005908"
                        y3="1.00472689"
                        yFract="0.14026762"
                        z3="5.87988911"
                        zFract="0.21444696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.94229677"
                        xFract="0.31070088"
                        y3="0.64515133"
                        yFract="0.0900681"
                        z3="6.48999993"
                        zFract="0.23669847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.52600263"
                        xFract="0.16992967"
                        y3="3.67282766"
                        yFract="0.51275506"
                        z3="6.49373273"
                        zFract="0.23683461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.48006451"
                        xFract="0.40797727"
                        y3="1.9150756"
                        yFract="0.26735932"
                        z3="5.90632444"
                        zFract="0.21541109"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8517382"
                        xFract="0.22505047"
                        y3="5.17941637"
                        yFract="0.72308646"
                        z3="5.87799995"
                        zFract="0.21437806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="7.08704356"
                        xFract="0.64748299"
                        y3="2.99937123"
                        yFract="0.41873535"
                        z3="5.8294971"
                        zFract="0.2126091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.74594158"
                        xFract="0.5243734"
                        y3="5.90426638"
                        yFract="0.82428111"
                        z3="5.87800488"
                        zFract="0.21437824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.16170023"
                        xFract="0.07427931"
                        y3="0.9480091"
                        yFract="0.13234938"
                        z3="10.38457865"
                        zFract="0.37873866"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19776157"
                        xFract="0.36927498"
                        y3="1.98055601"
                        yFract="0.27650089"
                        z3="10.42103694"
                        zFract="0.38006834"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.75394497"
                        xFract="0.22081961"
                        y3="5.07064422"
                        yFract="0.70790103"
                        z3="10.38175971"
                        zFract="0.37863585"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.09020723"
                        xFract="0.64602743"
                        y3="3.02570301"
                        yFract="0.42241147"
                        z3="10.34142083"
                        zFract="0.37716464"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.69221222"
                        xFract="0.508883"
                        y3="6.03311764"
                        yFract="0.84226974"
                        z3="10.39494188"
                        zFract="0.37911662"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.78867865"
                        xFract="0.55526"
                        y3="5.53581216"
                        yFract="0.77284206"
                        z3="16.76883285"
                        zFract="0.61158045"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.89943599"
                        xFract="0.62316094"
                        y3="6.4869612"
                        yFract="0.9056298"
                        z3="17.75475603"
                        zFract="0.64753831"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.82220258"
                        xFract="0.20616457"
                        y3="0.20266345"
                        yFract="0.02829338"
                        z3="17.23366379"
                        zFract="0.62853342"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.39862033"
                        xFract="0.32685799"
                        y3="6.40021492"
                        yFract="0.89351935"
                        z3="18.65687158"
                        zFract="0.6804396"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.9299496"
                        xFract="0.29229675"
                        y3="0.88742033"
                        yFract="0.12389072"
                        z3="18.4542109"
                        zFract="0.67304831"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="8.2674944"
                        xFract="0.69536058"
                        y3="4.35808458"
                        yFract="0.60842221"
                        z3="3.96209517"
                        zFract="0.1445026"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="11.22992035"
                        xFract="0.98259714"
                        y3="5.37424715"
                        yFract="0.75028634"
                        z3="3.99580089"
                        zFract="0.14573189"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.26902222"
                        xFract="0.69516452"
                        y3="4.36353958"
                        yFract="0.60918377"
                        z3="8.46266393"
                        zFract="0.30864401"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="11.229656"
                        xFract="0.98292211"
                        y3="5.36913383"
                        yFract="0.74957248"
                        z3="8.45597702"
                        zFract="0.30840013"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="4.71504653"
                        xFract="0.55154726"
                        y3="0.26531335"
                        yFract="0.03703979"
                        z3="3.97499464"
                        zFract="0.14497306"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.70442197"
                        xFract="0.54974136"
                        y3="0.27278214"
                        yFract="0.03808249"
                        z3="8.45972325"
                        zFract="0.30853676"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="2.38294635"
                        xFract="0.1264835"
                        y3="2.3153997"
                        yFract="0.32324765"
                        z3="4.01153327"
                        zFract="0.14630567"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="5.30846801"
                        xFract="0.40762737"
                        y3="3.35492516"
                        yFract="0.46837342"
                        z3="3.97193771"
                        zFract="0.14486157"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="5.91917574"
                        xFract="0.26675018"
                        y3="6.43088836"
                        yFract="0.8978016"
                        z3="3.98980877"
                        zFract="0.14551335"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="7.67633667"
                        xFract="0.8376526"
                        y3="1.29571432"
                        yFract="0.18089171"
                        z3="3.96735849"
                        zFract="0.14469456"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="2.38720018"
                        xFract="0.12705128"
                        y3="2.31463362"
                        yFract="0.3231407"
                        z3="8.4678354"
                        zFract="0.30883262"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="5.29706655"
                        xFract="0.40635003"
                        y3="3.35347624"
                        yFract="0.46817114"
                        z3="8.45723198"
                        zFract="0.3084459"/>
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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 23 14 19 24 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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                            units="nonsi:electronvolt">-467.46158047</array>
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                            units="nonsi:electronvolt">-0.6086</array>
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                        xFract="0.15368611"
                        y3="0.23318"
                        yFract="0.03255373"
                        z3="14.69048"
                        zFract="0.5357803"/>
                  <atom elementType="Ni"
                        id="a74"
                        x3="9.00431"
                        xFract="0.82304695"
                        y3="3.80507"
                        yFract="0.53121711"
                        z3="12.63873"
                        zFract="0.4609504"/>
                  <atom elementType="Ni"
                        id="a75"
                        x3="8.98665"
                        xFract="0.65310961"
                        y3="6.20898"
                        yFract="0.86682148"
                        z3="12.75953"
                        zFract="0.46535613"/>
                  <atom elementType="Ni"
                        id="a76"
                        x3="11.07337"
                        xFract="0.98918062"
                        y3="5.00878"
                        yFract="0.69926431"
                        z3="12.6141"
                        zFract="0.46005211"/>
                  <atom elementType="Ni"
                        id="a77"
                        x3="6.92586"
                        xFract="0.82134367"
                        y3="0.22949"
                        yFract="0.03203857"
                        z3="12.72384"
                        zFract="0.46405447"/>
                  <atom elementType="Ni"
                        id="a78"
                        x3="11.76148"
                        xFract="0.98935105"
                        y3="6.19818"
                        yFract="0.86531372"
                        z3="14.69609"
                        zFract="0.53598491"/>
                  <atom elementType="Ni"
                        id="a79"
                        x3="5.58329"
                        xFract="0.65844315"
                        y3="0.23778"
                        yFract="0.03319592"
                        z3="14.87181"
                        zFract="0.54239364"/>
                  <atom elementType="Ni"
                        id="a80"
                        x3="9.71907"
                        xFract="0.82680873"
                        y3="4.98918"
                        yFract="0.696528"
                        z3="14.6521"
                        zFract="0.53438054"/>
                  <atom elementType="Ni"
                        id="a81"
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                        xFract="0.82356221"
                        y3="1.43143"
                        yFract="0.19983866"
                        z3="14.73228"
                        zFract="0.5373048"/>
                  <atom elementType="Ni"
                        id="a82"
                        x3="4.86625"
                        xFract="0.48977472"
                        y3="1.41215"
                        yFract="0.19714703"
                        z3="12.7272"
                        zFract="0.46417701"/>
                  <atom elementType="Ni"
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                        x3="4.87521"
                        xFract="0.32387742"
                        y3="3.80429"
                        yFract="0.53110822"
                        z3="12.62343"
                        zFract="0.46039239"/>
                  <atom elementType="Ni"
                        id="a84"
                        x3="6.93518"
                        xFract="0.65623052"
                        y3="2.61102"
                        yFract="0.36451852"
                        z3="12.68137"
                        zFract="0.46250553"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="6.94795"
                        xFract="0.48959394"
                        y3="5.02035"
                        yFract="0.70087957"
                        z3="12.72544"
                        zFract="0.46411282"/>
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                        xFract="0.49008963"
                        y3="6.22345"
                        yFract="0.8688416"
                        z3="15.02902"
                        zFract="0.54812728"/>
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                        xFract="0.65834621"
                        y3="3.81717"
                        yFract="0.53290636"
                        z3="14.6823"
                        zFract="0.53548197"/>
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                        id="a88"
                        x3="5.56088"
                        xFract="0.32210617"
                        y3="5.01728"
                        yFract="0.70045097"
                        z3="14.6653"
                        zFract="0.53486196"/>
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                        xFract="0.48958516"
                        y3="2.65129"
                        yFract="0.37014053"
                        z3="14.67124"
                        zFract="0.5350786"/>
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                        xFract="0.15479565"
                        y3="6.20469"
                        yFract="0.86622256"
                        z3="12.65183"
                        zFract="0.46142817"/>
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                        xFract="0.49044635"
                        y3="0.73943"
                        yFract="0.10323013"
                        z3="16.34743"
                        zFract="0.59621136"/>
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                        y3="6.33343"
                        yFract="0.88419566"
                        z3="17.12061"
                        zFract="0.62441021"/>
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               <bondArray>
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                  <bond atomRefs2="a35 a48" order="S"/>
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                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a71 a91" order="S"/>
                  <bond atomRefs2="a71 a79" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a80" order="S"/>
                  <bond atomRefs2="a72 a87" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a86" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a86 a92" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">2024-07-18T13:15:20.000</scalar>
               </parameter>
            </parameterList>
            <parameterList/>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <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>
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="2.85632364"
                        zFract="0.10417372"/>
                  <atom elementType="F"
                        id="a2"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="2.86088285"
                        zFract="0.10434"/>
                  <atom elementType="F"
                        id="a3"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="7.3463238"
                        zFract="0.26792968"/>
                  <atom elementType="F"
                        id="a4"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="7.35088274"
                        zFract="0.26809595"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="2.86764653"
                        zFract="0.10458668"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="7.35764669"
                        zFract="0.26834264"/>
                  <atom elementType="F"
                        id="a7"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="2.83591963"
                        zFract="0.10342956"/>
                  <atom elementType="F"
                        id="a8"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="2.85656739"
                        zFract="0.10418261"/>
                  <atom elementType="F"
                        id="a9"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="7.32591952"
                        zFract="0.26718551"/>
                  <atom elementType="F"
                        id="a10"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="7.34656756"
                        zFract="0.26793857"/>
                  <atom elementType="H"
                        id="a11"
                        x3="9.8517945"
                        xFract="0.90839871"
                        y3="4.05021921"
                        yFract="0.56544183"
                        z3="5.87874218"
                        zFract="0.21440513"/>
                  <atom elementType="H"
                        id="a12"
                        x3="10.63380252"
                        xFract="0.79022651"
                        y3="7.09761479"
                        yFract="0.99088175"
                        z3="5.83005452"
                        zFract="0.21262943"/>
                  <atom elementType="H"
                        id="a13"
                        x3="10.01684403"
                        xFract="0.93032742"
                        y3="4.02194584"
                        yFract="0.56149465"
                        z3="10.38909645"
                        zFract="0.37890343"/>
                  <atom elementType="H"
                        id="a14"
                        x3="10.60615029"
                        xFract="0.78847868"
                        y3="7.07475889"
                        yFract="0.98769089"
                        z3="10.33519785"
                        zFract="0.37693768"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.94229677"
                        xFract="0.31070088"
                        y3="0.64515133"
                        yFract="0.0900681"
                        z3="2.00000004"
                        zFract="0.07294252"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.52600263"
                        xFract="0.16992967"
                        y3="3.67282766"
                        yFract="0.51275506"
                        z3="2.00373257"
                        zFract="0.07307865"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99411984"
                        xFract="0.05005908"
                        y3="1.00472689"
                        yFract="0.14026762"
                        z3="5.87988911"
                        zFract="0.21444696"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.94229677"
                        xFract="0.31070088"
                        y3="0.64515133"
                        yFract="0.0900681"
                        z3="6.48999993"
                        zFract="0.23669847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.52600263"
                        xFract="0.16992967"
                        y3="3.67282766"
                        yFract="0.51275506"
                        z3="6.49373273"
                        zFract="0.23683461"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.48006451"
                        xFract="0.40797727"
                        y3="1.9150756"
                        yFract="0.26735932"
                        z3="5.90632444"
                        zFract="0.21541109"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.8517382"
                        xFract="0.22505047"
                        y3="5.17941637"
                        yFract="0.72308646"
                        z3="5.87799995"
                        zFract="0.21437806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="7.08704356"
                        xFract="0.64748299"
                        y3="2.99937123"
                        yFract="0.41873535"
                        z3="5.8294971"
                        zFract="0.2126091"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.74594158"
                        xFract="0.5243734"
                        y3="5.90426638"
                        yFract="0.82428111"
                        z3="5.87800488"
                        zFract="0.21437824"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.16228499"
                        xFract="0.07448814"
                        y3="0.94603027"
                        yFract="0.13207312"
                        z3="10.38800216"
                        zFract="0.37886352"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.2000493"
                        xFract="0.36984559"
                        y3="1.976344"
                        yFract="0.27591286"
                        z3="10.42401107"
                        zFract="0.38017681"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.75453854"
                        xFract="0.22084191"
                        y3="5.07135285"
                        yFract="0.70799996"
                        z3="10.38571872"
                        zFract="0.37878024"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.09252796"
                        xFract="0.64623327"
                        y3="3.0267738"
                        yFract="0.42256096"
                        z3="10.34510428"
                        zFract="0.37729898"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.69371172"
                        xFract="0.50889979"
                        y3="6.03547432"
                        yFract="0.84259875"
                        z3="10.39630185"
                        zFract="0.37916622"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.71291764"
                        xFract="0.56879908"
                        y3="5.21063133"
                        yFract="0.72744431"
                        z3="17.07371483"
                        zFract="0.62269988"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.85520807"
                        xFract="0.61644072"
                        y3="6.5066291"
                        yFract="0.90837559"
                        z3="17.5050457"
                        zFract="0.63843106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.78077685"
                        xFract="0.20291944"
                        y3="0.17740123"
                        yFract="0.02476658"
                        z3="17.21650837"
                        zFract="0.62790774"/>
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                        id="a32"
                        x3="6.3470486"
                        xFract="0.32182478"
                        y3="6.38299509"
                        yFract="0.89111533"
                        z3="18.6397666"
                        zFract="0.67981576"/>
                  <atom elementType="H"
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                  <bond atomRefs2="a86 a92" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">599.0000</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 23 14 19 24 3</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
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-0.019980 0.000749 0.000953 -0.007271 -0.009224 0.013230 0.002462 -0.021529 -0.009784 -0.000162 -0.007612 0.007728 0.003276 0.025163 -0.002449 0.022233 -0.001683 0.008153 -0.006189 0.004047 0.006365 -0.021966 -0.001587 0.006532 0.006664 -0.004097 0.008265 -0.010308 0.003144 0.005730 -0.007621 -0.005796 -0.024913 -0.010717 -0.021310 0.024387 0.017525 0.008121 0.000248 -0.002697 0.000636 0.006769 0.008821 0.001653 -0.000524 0.007115 -0.007862 0.001530 0.013322 0.000942 0.003629 -0.039903 -0.021626 -0.016582 0.086569 -0.009300 0.013742 -0.005470 0.008730 0.001239 -0.006196 -0.014863 -0.022904 0.117309 0.004032 0.008570 -0.012231 0.329173 0.579828 -0.026994 -0.147253 -0.255723 -0.042826 -0.035012 -0.054687 -0.058309</matrix>
               </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="93">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 90 91 92 93</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="93">0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.000 -0.000 -0.000 -0.001 0.002 0.002 0.000 0.001 0.001 0.001 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.001 -0.000 -0.001 -0.000 -0.000 -0.002 -0.000 0.005 0.006 0.004 0.005 0.005 0.005 0.007 0.006 0.006 0.005 0.005 0.005 0.005 0.004 0.010 0.009 0.011 0.010 0.009 0.009 0.010 0.011 0.011 0.011 0.010 0.010 0.011 0.011 0.012 0.011 0.010 0.011 -0.000 -0.007 -0.007 -0.007 -0.005 -0.008 -0.006 -0.005 -0.004 -0.007 -0.006 -0.007 -0.006 -0.008 -0.005 -0.005 -0.003 -0.007 -0.007 -0.004 -0.003 -0.006 -0.005 -0.007 -0.004 0.000 -0.002 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="93">0.073 0.066 0.063 0.063 0.066 0.063 0.071 0.067 0.061 0.063 0.001 0.001 0.001 0.001 0.001 0.000 0.001 0.002 0.002 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 0.001 -0.000 -0.000 -0.000 -0.000 -0.000 0.007 0.007 0.008 0.007 0.007 0.007 0.007 0.007 0.006 0.007 0.006 0.007 0.007 0.008 0.047 0.031 0.087 0.083 0.011 0.007 0.050 0.077 0.077 0.068 0.051 0.054 0.070 0.088 0.091 0.087 0.087 0.092 -0.028 -0.024 -0.024 -0.024 -0.023 -0.021 -0.026 -0.024 -0.024 -0.025 -0.023 -0.024 -0.025 -0.021 -0.024 -0.022 -0.024 -0.024 -0.024 -0.024 -0.025 -0.024 -0.025 -0.021 -0.023 -0.013 -0.020 -0.001</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="93">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 1.785 1.747 1.795 1.791 1.768 1.791 1.743 1.771 1.764 1.780 1.786 1.790 1.790 1.797 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.641 0.655 0.656 0.692 0.324 0.659 0.682 0.634 0.661 0.655 0.640 0.665 0.309 0.689 0.690 0.706 0.647 0.636 0.663 0.317 0.679 0.682 0.434 0.629 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="93">0.077 0.070 0.067 0.067 0.069 0.068 0.074 0.071 0.066 0.067 0.002 0.001 0.001 0.000 0.003 0.003 0.002 0.003 0.003 0.002 0.002 0.001 0.002 0.001 0.001 0.001 0.000 0.001 -0.001 -0.001 -0.000 -0.002 -0.000 1.797 1.760 1.807 1.803 1.781 1.803 1.757 1.783 1.776 1.792 1.797 1.802 1.802 1.809 0.057 0.040 0.098 0.092 0.021 0.017 0.061 0.088 0.088 0.079 0.061 0.064 0.081 0.099 0.103 0.097 0.097 0.103 -0.028 0.611 0.624 0.626 0.663 0.295 0.628 0.653 0.607 0.629 0.625 0.609 0.633 0.280 0.659 0.663 0.679 0.617 0.605 0.635 0.289 0.649 0.652 0.406 0.602 -0.013 -0.022 -0.001</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.158</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.300</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">39.547</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">41.004</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-468.56643014</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-468.53888292</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-468.55265653</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6511</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1789769E-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>
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="8.8396"
                        xFract="0.88299478"
                        y3="2.66098"
                        yFract="0.37149333"
                        z3="2.85632"
                        zFract="0.10417359"/>
                  <atom elementType="F"
                        id="a2"
                        x3="9.44054"
                        xFract="0.7429835"
                        y3="5.70762"
                        yFract="0.79682776"
                        z3="2.86088"
                        zFract="0.1043399"/>
                  <atom elementType="F"
                        id="a3"
                        x3="8.8396"
                        xFract="0.88299478"
                        y3="2.66098"
                        yFract="0.37149333"
                        z3="7.34632"
                        zFract="0.26792954"/>
                  <atom elementType="F"
                        id="a4"
                        x3="9.44054"
                        xFract="0.7429835"
                        y3="5.70762"
                        yFract="0.79682776"
                        z3="7.35088"
                        zFract="0.26809585"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.1367"
                        xFract="0.0276224"
                        y3="6.76926"
                        yFract="0.94504089"
                        z3="2.86765"
                        zFract="0.10458681"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.1367"
                        xFract="0.0276224"
                        y3="6.76926"
                        yFract="0.94504089"
                        z3="7.35765"
                        zFract="0.26834276"/>
                  <atom elementType="F"
                        id="a7"
                        x3="5.90046"
                        xFract="0.59927074"
                        y3="1.63483"
                        yFract="0.22823487"
                        z3="2.83592"
                        zFract="0.10342957"/>
                  <atom elementType="F"
                        id="a8"
                        x3="6.50695"
                        xFract="0.45762695"
                        y3="4.71447"
                        yFract="0.65817636"
                        z3="2.85657"
                        zFract="0.10418271"/>
                  <atom elementType="F"
                        id="a9"
                        x3="5.90046"
                        xFract="0.59927074"
                        y3="1.63483"
                        yFract="0.22823487"
                        z3="7.32592"
                        zFract="0.26718553"/>
                  <atom elementType="F"
                        id="a10"
                        x3="6.50695"
                        xFract="0.45762695"
                        y3="4.71447"
                        yFract="0.65817636"
                        z3="7.34657"
                        zFract="0.26793866"/>
                  <atom elementType="H"
                        id="a11"
                        x3="9.85179"
                        xFract="0.90839811"
                        y3="4.05022"
                        yFract="0.56544194"
                        z3="5.87874"
                        zFract="0.21440505"/>
                  <atom elementType="H"
                        id="a12"
                        x3="10.6338"
                        xFract="0.79022654"
                        y3="7.09761"
                        yFract="0.99088108"
                        z3="5.83005"
                        zFract="0.21262926"/>
                  <atom elementType="H"
                        id="a13"
                        x3="10.02454"
                        xFract="0.93137487"
                        y3="4.02027"
                        yFract="0.56126069"
                        z3="10.38679"
                        zFract="0.37881931"/>
                  <atom elementType="H"
                        id="a14"
                        x3="10.60455"
                        xFract="0.78841426"
                        y3="7.07291"
                        yFract="0.98743277"
                        z3="10.33185"
                        zFract="0.37681558"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.9423"
                        xFract="0.31070136"
                        y3="0.64515"
                        yFract="0.09006791"
                        z3="2.0000"
                        zFract="0.07294252"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5260"
                        xFract="0.16992919"
                        y3="3.67283"
                        yFract="0.51275539"
                        z3="2.00373"
                        zFract="0.07307856"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.99412"
                        xFract="0.05005888"
                        y3="1.00473"
                        yFract="0.14026805"
                        z3="5.87989"
                        zFract="0.21444699"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.9423"
                        xFract="0.31070136"
                        y3="0.64515"
                        yFract="0.09006791"
                        z3="6.4900"
                        zFract="0.23669847"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5260"
                        xFract="0.16992919"
                        y3="3.67283"
                        yFract="0.51275539"
                        z3="6.49373"
                        zFract="0.23683451"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.48006"
                        xFract="0.40797642"
                        y3="1.91508"
                        yFract="0.26735993"
                        z3="5.90632"
                        zFract="0.21541093"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.85174"
                        xFract="0.22505043"
                        y3="5.17942"
                        yFract="0.72308697"
                        z3="5.8780"
                        zFract="0.21437806"/>
                  <atom elementType="H"
                        id="a22"
                        x3="7.08704"
                        xFract="0.64748265"
                        y3="2.99937"
                        yFract="0.41873518"
                        z3="5.8295"
                        zFract="0.21260921"/>
                  <atom elementType="H"
                        id="a23"
                        x3="7.74594"
                        xFract="0.52437296"
                        y3="5.90427"
                        yFract="0.82428162"
                        z3="5.8780"
                        zFract="0.21437806"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.1595"
                        xFract="0.07444881"
                        y3="0.94177"
                        yFract="0.13147835"
                        z3="10.38537"
                        zFract="0.37876752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.19885"
                        xFract="0.36910963"
                        y3="1.98481"
                        yFract="0.27709478"
                        z3="10.41969"
                        zFract="0.38001922"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.7507"
                        xFract="0.21958783"
                        y3="5.08267"
                        yFract="0.70957992"
                        z3="10.38255"
                        zFract="0.37866467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.0895"
                        xFract="0.64589886"
                        y3="3.02632"
                        yFract="0.42249761"
                        z3="10.33879"
                        zFract="0.37706869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.70133"
                        xFract="0.50959919"
                        y3="6.03865"
                        yFract="0.8430421"
                        z3="10.39497"
                        zFract="0.37911765"/>
                  <atom elementType="H"
                        id="a29"
                        x3="7.32367"
                        xFract="0.53215168"
                        y3="5.06144"
                        yFract="0.70661605"
                        z3="16.9748"
                        zFract="0.61909233"/>
                  <atom elementType="H"
                        id="a30"
                        x3="8.64847"
                        xFract="0.61497821"
                        y3="6.1695"
                        yFract="0.86130977"
                        z3="17.45815"
                        zFract="0.63672071"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5837"
                        xFract="0.1898329"
                        y3="0.02353"
                        yFract="0.00328497"
                        z3="17.3523"
                        zFract="0.63286023"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.31053"
                        xFract="0.32549877"
                        y3="6.26711"
                        yFract="0.87493688"
                        z3="18.74598"
                        zFract="0.6836895"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.92444"
                        xFract="0.30720598"
                        y3="0.66429"
                        yFract="0.09274001"
                        z3="18.3331"
                        zFract="0.66863124"/>
                  <atom elementType="Ni"
                        id="a34"
                        x3="8.26749"
                        xFract="0.69536037"
                        y3="4.35808"
                        yFract="0.60842157"
                        z3="3.9621"
                        zFract="0.14450278"/>
                  <atom elementType="Ni"
                        id="a35"
                        x3="11.22992"
                        xFract="0.9825969"
                        y3="5.37425"
                        yFract="0.75028674"
                        z3="3.9958"
                        zFract="0.14573186"/>
                  <atom elementType="Ni"
                        id="a36"
                        x3="8.26996"
                        xFract="0.69521016"
                        y3="4.36451"
                        yFract="0.60931925"
                        z3="8.46413"
                        zFract="0.30869748"/>
                  <atom elementType="Ni"
                        id="a37"
                        x3="11.22989"
                        xFract="0.9829409"
                        y3="5.36927"
                        yFract="0.74959149"
                        z3="8.45505"
                        zFract="0.30836632"/>
                  <atom elementType="Ni"
                        id="a38"
                        x3="4.71505"
                        xFract="0.55154791"
                        y3="0.26531"
                        yFract="0.03703932"
                        z3="3.97499"
                        zFract="0.14497289"/>
                  <atom elementType="Ni"
                        id="a39"
                        x3="4.70446"
                        xFract="0.54969375"
                        y3="0.27353"
                        yFract="0.0381869"
                        z3="8.45939"
                        zFract="0.30852461"/>
                  <atom elementType="Ni"
                        id="a40"
                        x3="2.38295"
                        xFract="0.12648392"
                        y3="2.3154"
                        yFract="0.32324769"
                        z3="4.01153"
                        zFract="0.14630555"/>
                  <atom elementType="Ni"
                        id="a41"
                        x3="5.30847"
                        xFract="0.40762727"
                        y3="3.35493"
                        yFract="0.4683741"
                        z3="3.97194"
                        zFract="0.14486165"/>
                  <atom elementType="Ni"
                        id="a42"
                        x3="5.91918"
                        xFract="0.26675058"
                        y3="6.43089"
                        yFract="0.89780183"
                        z3="3.98981"
                        zFract="0.14551339"/>
                  <atom elementType="Ni"
                        id="a43"
                        x3="7.67634"
                        xFract="0.8376533"
                        y3="1.29571"
                        yFract="0.18089111"
                        z3="3.96736"
                        zFract="0.14469462"/>
                  <atom elementType="Ni"
                        id="a44"
                        x3="2.38754"
                        xFract="0.1270982"
                        y3="2.31455"
                        yFract="0.32312903"
                        z3="8.46837"
                        zFract="0.30885212"/>
                  <atom elementType="Ni"
                        id="a45"
                        x3="5.29682"
                        xFract="0.40623619"
                        y3="3.35468"
                        yFract="0.46833919"
                        z3="8.45697"
                        zFract="0.30843635"/>
                  <atom elementType="Ni"
                        id="a46"
                        x3="5.92352"
                        xFract="0.26701075"
                        y3="6.43468"
                        yFract="0.89833094"
                        z3="8.46505"
                        zFract="0.30873103"/>
                  <atom elementType="Ni"
                        id="a47"
                        x3="7.67674"
                        xFract="0.83777007"
                        y3="1.29473"
                        yFract="0.18075429"
                        z3="8.45962"
                        zFract="0.30853299"/>
                  <atom elementType="O"
                        id="a48"
                        x3="10.01735"
                        xFract="0.93054327"
                        y3="4.01973"
                        yFract="0.5611853"
                        z3="4.91845"
                        zFract="0.17938207"/>
                  <atom elementType="O"
                        id="a49"
                        x3="10.63173"
                        xFract="0.79044675"
                        y3="7.09087"
                        yFract="0.98994012"
                        z3="4.85553"
                        zFract="0.17708729"/>
                  <atom elementType="O"
                        id="a50"
                        x3="10.02466"
                        xFract="0.93133144"
                        y3="4.0211"
                        yFract="0.56137656"
                        z3="9.40619"
                        zFract="0.34305559"/>
                  <atom elementType="O"
                        id="a51"
                        x3="10.62469"
                        xFract="0.789909"
                        y3="7.08638"
                        yFract="0.98931329"
                        z3="9.35298"
                        zFract="0.34111496"/>
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                        zFract="0.27234366"/>
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                        yFract="0.27475216"
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                        zFract="0.18130957"/>
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                        yFract="0.70804982"
                        z3="4.91442"
                        zFract="0.17923509"/>
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                        z3="4.85487"
                        zFract="0.17706322"/>
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                        yFract="0.84392163"
                        z3="4.91456"
                        zFract="0.17924019"/>
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                        yFract="0.1350551"
                        z3="9.40605"
                        zFract="0.34305049"/>
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                        y3="1.97704"
                        yFract="0.27601003"
                        z3="9.44034"
                        zFract="0.34430109"/>
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                        z3="9.40212"
                        zFract="0.34290716"/>
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                        y3="3.00319"
                        yFract="0.41926848"
                        z3="9.35938"
                        zFract="0.34134837"/>
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                        yFract="0.84456941"
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                        zFract="0.34336669"/>
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                        yFract="0.21183236"
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                        zFract="0.63368631"/>
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                        y3="1.41063"
                        yFract="0.19693482"
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                        zFract="0.46151169"/>
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                        yFract="0.53039342"
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                        zFract="0.4607954"/>
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                        yFract="0.86551615"
                        z3="12.74634"
                        zFract="0.46487507"/>
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                        y3="4.99803"
                        yFract="0.69776352"
                        z3="12.62552"
                        zFract="0.46046861"/>
                  <atom elementType="Ni"
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                        yFract="0.03093986"
                        z3="12.7282"
                        zFract="0.46421348"/>
                  <atom elementType="Ni"
                        id="a78"
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                        xFract="0.98981156"
                        y3="6.18727"
                        yFract="0.8637906"
                        z3="14.68452"
                        zFract="0.53556294"/>
                  <atom elementType="Ni"
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                        y3="0.2062"
                        yFract="0.02878711"
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                        zFract="0.54273574"/>
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                        yFract="0.69806368"
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                        zFract="0.53467085"/>
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                        zFract="0.53704987"/>
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                        xFract="0.48931198"
                        y3="1.40494"
                        yFract="0.19614046"
                        z3="12.75662"
                        zFract="0.46525"/>
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                        yFract="0.52918023"
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                        zFract="0.46092232"/>
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                        yFract="0.36330114"
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                  <bond atomRefs2="a71 a89" order="S"/>
                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a87" order="S"/>
                  <bond atomRefs2="a72 a80" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
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                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
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                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
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                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
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                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a86 a92" order="S"/>
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                  <bond atomRefs2="a87 a88" order="S"/>
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                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">2024-07-18T13:15:20.000</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>
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                        id="a1"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="2.85632364"
                        zFract="0.10417372"/>
                  <atom elementType="F"
                        id="a2"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="2.86088285"
                        zFract="0.10434"/>
                  <atom elementType="F"
                        id="a3"
                        x3="8.83960128"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="7.3463238"
                        zFract="0.26792968"/>
                  <atom elementType="F"
                        id="a4"
                        x3="9.44053641"
                        xFract="0.74298317"
                        y3="5.70761857"
                        yFract="0.79682756"
                        z3="7.35088274"
                        zFract="0.26809595"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="2.86764653"
                        zFract="0.10458668"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.1367013"
                        xFract="0.02762285"
                        y3="6.76925585"
                        yFract="0.94504031"
                        z3="7.35764669"
                        zFract="0.26834264"/>
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                        id="a7"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="2.83591963"
                        zFract="0.10342956"/>
                  <atom elementType="F"
                        id="a8"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="2.85656739"
                        zFract="0.10418261"/>
                  <atom elementType="F"
                        id="a9"
                        x3="5.90045743"
                        xFract="0.59927028"
                        y3="1.63483213"
                        yFract="0.22823517"
                        z3="7.32591952"
                        zFract="0.26718551"/>
                  <atom elementType="F"
                        id="a10"
                        x3="6.50694557"
                        xFract="0.45762652"
                        y3="4.71446855"
                        yFract="0.65817616"
                        z3="7.34656756"
                        zFract="0.26793857"/>
                  <atom elementType="H"
                        id="a11"
                        x3="9.8517945"
                        xFract="0.90839871"
                        y3="4.05021921"
                        yFract="0.56544183"
                        z3="5.87874218"
                        zFract="0.21440513"/>
                  <atom elementType="H"
                        id="a12"
                        x3="10.63380252"
                        xFract="0.79022651"
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                  <bond atomRefs2="a31 a93" order="S"/>
                  <bond atomRefs2="a32 a93" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a53" order="S"/>
                  <bond atomRefs2="a41 a57" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a42 a58" order="S"/>
                  <bond atomRefs2="a42 a60" order="S"/>
                  <bond atomRefs2="a43 a59" order="S"/>
                  <bond atomRefs2="a44 a56" order="S"/>
                  <bond atomRefs2="a44 a61" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a55" order="S"/>
                  <bond atomRefs2="a45 a63" order="S"/>
                  <bond atomRefs2="a45 a56" order="S"/>
                  <bond atomRefs2="a45 a62" order="S"/>
                  <bond atomRefs2="a45 a64" order="S"/>
                  <bond atomRefs2="a46 a65" order="S"/>
                  <bond atomRefs2="a46 a63" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a66 a91" order="S"/>
                  <bond atomRefs2="a67 a81" order="S"/>
                  <bond atomRefs2="a67 a74" order="S"/>
                  <bond atomRefs2="a67 a72" order="S"/>
                  <bond atomRefs2="a67 a77" order="S"/>
                  <bond atomRefs2="a67 a84" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a73" order="S"/>
                  <bond atomRefs2="a68 a82" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a69 a83" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a69 a82" order="S"/>
                  <bond atomRefs2="a70 a88" order="S"/>
                  <bond atomRefs2="a70 a89" order="S"/>
                  <bond atomRefs2="a70 a83" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
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                  <bond atomRefs2="a72 a81" order="S"/>
                  <bond atomRefs2="a72 a74" order="S"/>
                  <bond atomRefs2="a72 a87" order="S"/>
                  <bond atomRefs2="a72 a80" order="S"/>
                  <bond atomRefs2="a74 a87" order="S"/>
                  <bond atomRefs2="a74 a84" order="S"/>
                  <bond atomRefs2="a74 a80" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a85" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a80" order="S"/>
                  <bond atomRefs2="a77 a81" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a77 a79" order="S"/>
                  <bond atomRefs2="a77 a82" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a79 a91" order="S"/>
                  <bond atomRefs2="a79 a82" order="S"/>
                  <bond atomRefs2="a79 a89" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a87" order="S"/>
                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a86 a92" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">599.0000</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 23 14 19 24 3</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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.179</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.325</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">40.002</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">41.507</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-468.82430916</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-468.79516014</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-468.80973465</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6831</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3319859E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <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>
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                        x3="6.50695"
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                        yFract="0.86409355"
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                        zFract="0.53491958"/>
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                  <bond atomRefs2="a92 a93" order="S"/>
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               <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 26 2024 11:19:37) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-07-16T09:00:47.000</scalar>
               </parameter>
            </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"
                        xFract="0.88299469"
                        y3="2.66098347"
                        yFract="0.37149381"
                        z3="2.85632364"
                        zFract="0.10417372"/>
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                        zFract="0.5347667"/>
                  <atom elementType="Ni"
                        id="a89"
                        x3="5.50379363"
                        xFract="0.48483996"
                        y3="2.5871026"
                        yFract="0.36117947"
                        z3="14.97668332"
                        zFract="0.5462185"/>
                  <atom elementType="Ni"
                        id="a90"
                        x3="4.77579862"
                        xFract="0.15178064"
                        y3="6.09753822"
                        yFract="0.85126335"
                        z3="12.6825769"
                        zFract="0.46254955"/>
                  <atom elementType="C"
                        id="a91"
                        x3="4.96446607"
                        xFract="0.50097871"
                        y3="1.42175844"
                        yFract="0.19848844"
                        z3="16.08604041"
                        zFract="0.58667815"/>
                  <atom elementType="C"
                        id="a92"
                        x3="8.16597738"
                        xFract="0.56764084"
                        y3="6.0119466"
                        yFract="0.8393141"
                        z3="16.89635408"
                        zFract="0.61623131"/>
                  <atom elementType="C"
                        id="a93"
                        x3="6.83901774"
                        xFract="0.37171142"
                        y3="6.5204418"
                        yFract="0.91030395"
                        z3="17.47631596"
                        zFract="0.63738325"/>
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               <bondArray>
                  <bond atomRefs2="a1 a43" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a4 a36" order="S"/>
                  <bond atomRefs2="a8 a34" order="S"/>
                  <bond atomRefs2="a11 a48" order="S"/>
                  <bond atomRefs2="a12 a49" order="S"/>
                  <bond atomRefs2="a13 a50" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a15 a52" order="S"/>
                  <bond atomRefs2="a16 a53" order="S"/>
                  <bond atomRefs2="a17 a54" order="S"/>
                  <bond atomRefs2="a18 a55" order="S"/>
                  <bond atomRefs2="a19 a56" order="S"/>
                  <bond atomRefs2="a20 a57" order="S"/>
                  <bond atomRefs2="a21 a58" order="S"/>
                  <bond atomRefs2="a22 a59" order="S"/>
                  <bond atomRefs2="a23 a60" order="S"/>
                  <bond atomRefs2="a24 a61" order="S"/>
                  <bond atomRefs2="a25 a62" order="S"/>
                  <bond atomRefs2="a26 a63" order="S"/>
                  <bond atomRefs2="a27 a64" order="S"/>
                  <bond atomRefs2="a28 a65" order="S"/>
                  <bond atomRefs2="a29 a92" order="S"/>
                  <bond atomRefs2="a30 a92" order="S"/>
                  <bond atomRefs2="a31 a93" order="S"/>
                  <bond atomRefs2="a32 a93" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a59" order="S"/>
                  <bond atomRefs2="a34 a60" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a64" order="S"/>
                  <bond atomRefs2="a36 a65" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a50" order="S"/>
                  <bond atomRefs2="a38 a57" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a39 a62" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a53" order="S"/>
                  <bond atomRefs2="a40 a54" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
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                  <bond atomRefs2="a41 a57" order="S"/>
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                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
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                  <bond atomRefs2="a78 a80" order="S"/>
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                  <bond atomRefs2="a81 a87" order="S"/>
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                  <bond atomRefs2="a81 a89" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a89" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a83 a90" order="S"/>
                  <bond atomRefs2="a83 a88" order="S"/>
                  <bond atomRefs2="a83 a89" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a84 a87" order="S"/>
                  <bond atomRefs2="a84 a89" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
                  <bond atomRefs2="a85 a90" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a86 a87" order="S"/>
                  <bond atomRefs2="a86 a88" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
                  <bond atomRefs2="a88 a90" order="S"/>
                  <bond atomRefs2="a88 a89" order="S"/>
                  <bond atomRefs2="a89 a91" order="S"/>
                  <bond atomRefs2="a92 a93" order="S"/>
               </bondArray>
               <formula concise="C3H23F10Ni38O19">
                  <atomArray count="3 23 10 38 19" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2760.3539320000004</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">599.0000</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 23 14 19 24 3</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>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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               <property dictRef="v:magnetization">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">40.073</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">41.590</scalar>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-468.73424920</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-468.70556586</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-468.71990753</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.6772</array>
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                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2341251E-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>
