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<module xmlns="http://www.xml-cml.org/schema"
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        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
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         <module dictRef="cc:environment" id="environment">
            <parameterList>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
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                  <atom elementType="Ni"
                        id="a79"
                        x3="4.9244622"
                        xFract="0.50711584"
                        y3="1.26455007"
                        yFract="0.17654094"
                        z3="12.691893"
                        zFract="0.46288932"/>
                  <atom elementType="Ni"
                        id="a80"
                        x3="4.93267687"
                        xFract="0.34054514"
                        y3="3.66504621"
                        yFract="0.51166871"
                        z3="12.66061659"
                        zFract="0.46174863"/>
                  <atom elementType="Ni"
                        id="a81"
                        x3="6.99226562"
                        xFract="0.67418121"
                        y3="2.45273616"
                        yFract="0.34242088"
                        z3="12.70713514"
                        zFract="0.46344522"/>
                  <atom elementType="Ni"
                        id="a82"
                        x3="6.9788935"
                        xFract="0.50586109"
                        y3="4.84090484"
                        yFract="0.67582764"
                        z3="12.64275732"
                        zFract="0.46109728"/>
                  <atom elementType="Ni"
                        id="a83"
                        x3="7.68950722"
                        xFract="0.5083941"
                        y3="6.03543635"
                        yFract="0.84259345"
                        z3="14.63743345"
                        zFract="0.53384563"/>
                  <atom elementType="Ni"
                        id="a84"
                        x3="7.68855733"
                        xFract="0.67438158"
                        y3="3.65587831"
                        yFract="0.5103888"
                        z3="14.70588488"
                        zFract="0.53634214"/>
                  <atom elementType="Ni"
                        id="a85"
                        x3="5.6166851"
                        xFract="0.34091151"
                        y3="4.84453465"
                        yFract="0.67633439"
                        z3="14.83180047"
                        zFract="0.54093444"/>
                  <atom elementType="Ni"
                        id="a86"
                        x3="5.60099841"
                        xFract="0.50608847"
                        y3="2.45106312"
                        yFract="0.34218731"
                        z3="14.71851784"
                        zFract="0.53680288"/>
                  <atom elementType="Ni"
                        id="a87"
                        x3="4.93460096"
                        xFract="0.17489504"
                        y3="6.04145837"
                        yFract="0.84343417"
                        z3="12.69619118"
                        zFract="0.46304608"/>
                  <atom elementType="C"
                        id="a88"
                        x3="5.67097321"
                        xFract="0.33796491"
                        y3="4.98077698"
                        yFract="0.69535487"
                        z3="16.69252098"
                        zFract="0.60879726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a1 a39" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a11 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a46" order="S"/>
                  <bond atomRefs2="a14 a47" order="S"/>
                  <bond atomRefs2="a15 a48" order="S"/>
                  <bond atomRefs2="a16 a49" order="S"/>
                  <bond atomRefs2="a17 a50" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a21 a54" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a24 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a27 a60" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a29 a62" order="S"/>
                  <bond atomRefs2="a30 a44" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a60" order="S"/>
                  <bond atomRefs2="a32 a61" order="S"/>
                  <bond atomRefs2="a33 a47" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a34 a48" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a35 a51" order="S"/>
                  <bond atomRefs2="a35 a58" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a49" order="S"/>
                  <bond atomRefs2="a37 a54" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a39 a55" order="S"/>
                  <bond atomRefs2="a40 a57" order="S"/>
                  <bond atomRefs2="a40 a58" order="S"/>
                  <bond atomRefs2="a40 a51" order="S"/>
                  <bond atomRefs2="a40 a52" order="S"/>
                  <bond atomRefs2="a41 a59" order="S"/>
                  <bond atomRefs2="a41 a52" order="S"/>
                  <bond atomRefs2="a41 a58" order="S"/>
                  <bond atomRefs2="a41 a60" order="S"/>
                  <bond atomRefs2="a42 a61" order="S"/>
                  <bond atomRefs2="a42 a59" order="S"/>
                  <bond atomRefs2="a43 a60" order="S"/>
                  <bond atomRefs2="a62 a88" order="S"/>
                  <bond atomRefs2="a63 a88" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a70" order="S"/>
                  <bond atomRefs2="a65 a79" order="S"/>
                  <bond atomRefs2="a65 a66" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a73" order="S"/>
                  <bond atomRefs2="a66 a80" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a79" order="S"/>
                  <bond atomRefs2="a67 a86" order="S"/>
                  <bond atomRefs2="a67 a75" order="S"/>
                  <bond atomRefs2="a67 a73" order="S"/>
                  <bond atomRefs2="a67 a69" order="S"/>
                  <bond atomRefs2="a67 a85" order="S"/>
                  <bond atomRefs2="a67 a80" order="S"/>
                  <bond atomRefs2="a67 a68" order="S"/>
                  <bond atomRefs2="a68 a86" order="S"/>
                  <bond atomRefs2="a68 a76" order="S"/>
                  <bond atomRefs2="a68 a79" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a71 a84" order="S"/>
                  <bond atomRefs2="a71 a81" order="S"/>
                  <bond atomRefs2="a71 a77" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a71 a82" order="S"/>
                  <bond atomRefs2="a72 a77" order="S"/>
                  <bond atomRefs2="a72 a83" order="S"/>
                  <bond atomRefs2="a72 a82" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a80" order="S"/>
                  <bond atomRefs2="a73 a87" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
                  <bond atomRefs2="a74 a78" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a79" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a75 a85" order="S"/>
                  <bond atomRefs2="a76 a86" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a77 a83" order="S"/>
                  <bond atomRefs2="a77 a84" order="S"/>
                  <bond atomRefs2="a78 a84" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a86" order="S"/>
                  <bond atomRefs2="a79 a86" order="S"/>
                  <bond atomRefs2="a79 a80" order="S"/>
                  <bond atomRefs2="a79 a81" order="S"/>
                  <bond atomRefs2="a80 a86" order="S"/>
                  <bond atomRefs2="a80 a85" order="S"/>
                  <bond atomRefs2="a80 a87" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a81 a84" order="S"/>
                  <bond atomRefs2="a81 a82" order="S"/>
                  <bond atomRefs2="a81 a86" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a87" order="S"/>
                  <bond atomRefs2="a83 a84" order="S"/>
                  <bond atomRefs2="a83 a85" order="S"/>
                  <bond atomRefs2="a84 a86" order="S"/>
                  <bond atomRefs2="a84 a85" order="S"/>
                  <bond atomRefs2="a85 a86" order="S"/>
                  <bond atomRefs2="a85 a88" order="S"/>
                  <bond atomRefs2="a85 a87" order="S"/>
               </bondArray>
               <formula concise="CH19F10Ni38O20">
                  <atomArray count="1 19 10 38 20" elementType="C H F Ni O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2752.331932000001</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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">-1</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">593.0000</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">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</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 19 14 20 24 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.040</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</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>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1900">-23.1595 -23.0358 -23.0197 -23.0012 -22.9847 -22.9508 -21.9358 -21.8179 -21.8065 -21.7930 -21.7181 -21.0006 -19.9842 -19.7654 -19.7181 -19.6650 -19.6147 -19.5882 -19.5546 -19.4278 -19.3954 -19.0567 -18.8468 -18.8362 -18.8072 -18.7933 -18.7766 -18.7698 -18.3762 -18.3435 -11.0662 -8.7952 -8.4276 -8.2575 -8.1709 -8.1408 -8.1000 -8.0882 -8.0515 -7.9208 -7.7198 -7.6113 -7.4715 -7.4559 -7.4187 -7.3498 -7.3366 -7.3070 -7.2904 -7.2766 -7.2411 -7.1789 -7.1028 -7.0856 -7.0715 -7.0405 -7.0011 -6.9845 -6.8630 -6.6330 -6.6064 -6.5950 -6.5759 -6.5312 -6.4461 -6.4396 -6.4029 -6.2250 -6.2030 -6.1842 -6.1812 -6.1635 -6.1507 -6.1120 -6.0873 -6.0622 -6.0597 -6.0241 -6.0131 -5.9037 -5.8817 -5.8767 -5.8734 -5.8638 -5.8213 -5.6738 -5.6171 -5.6152 -5.5958 -5.5688 -5.3866 -5.3848 -5.3351 -5.2668 -5.2463 -5.2061 -5.1981 -5.1849 -5.0463 -5.0423 -5.0214 -5.0160 -5.0081 -4.9982 -4.9725 -4.9709 -4.9287 -4.9168 -4.9113 -4.9018 -4.8934 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                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="264"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="1"
                          units="nonsi2:ev.angstrom-1">-0.359730 0.547795 0.820572 0.248044 -0.086100 0.298726 0.181389 0.207240 -0.029509 -0.450614 -0.508630 0.349098 0.214195 -1.260459 -0.173591 0.045098 -1.280584 1.059695 0.009594 -0.007895 0.403532 -0.409408 0.203955 0.333741 0.131911 -0.107033 0.028397 -0.045013 0.204439 0.379152 0.058086 -0.032904 -0.204482 0.035030 -0.019573 -0.227408 -0.098453 0.061039 -0.025815 -0.029213 -0.100904 -0.226971 0.060983 -0.119612 0.064068 0.008557 0.061607 0.017589 -0.007001 -0.131820 -0.221229 0.084463 -0.111030 -0.291275 0.051086 0.029300 -0.304576 0.042171 -0.010236 -0.250162 0.022226 0.019789 -0.199700 0.009441 0.000901 -0.220218 -0.008381 -0.057329 -0.210922 -0.074724 0.190562 -0.143839 0.103825 -0.099212 0.018801 0.138273 -0.139683 -0.041037 0.042295 -0.024905 -0.064228 0.120056 -0.001963 -0.152149 -0.110643 -0.011509 0.144245 -0.116449 0.329563 -0.123965 0.362713 -0.626924 -0.569131 -0.120854 0.601797 0.094183 -0.730424 2.103378 -3.012791 0.134589 -0.119866 -0.261802 -0.493287 -1.355704 1.065761 -0.110126 0.602369 -0.155122 -0.223051 0.440459 -0.192493 -0.682153 -0.512939 -0.215252 0.064307 -0.834792 -0.041930 1.172461 0.357423 -0.220189 0.443672 0.065080 -0.822356 -0.615798 1.981059 -0.162168 0.186689 -1.147629 -0.992117 0.419136 -0.007432 0.344424 0.219923 -0.059820 0.160536 -3.999553 2.816528 -1.783299 0.059186 -1.133782 0.046383 0.046225 -0.133124 0.205032 -0.037959 0.308283 0.076488 0.036355 -0.602593 0.363095 0.368854 -0.667886 -0.003974 0.314754 0.306585 -0.558534 -0.005261 0.210055 0.268485 -0.116864 0.296695 0.245348 -0.130129 0.127757 0.333389 -0.154260 -0.247655 0.296014 0.672158 0.763834 0.168885 0.560555 -0.125106 -1.342166 1.221262 0.149634 -1.306523 0.213032 -0.060391 -1.713607 0.239854 1.037834 -1.179189 -0.302530 -0.448337 -0.659260 0.090388 -0.483916 0.809306 0.619909 -0.092689 0.429523 0.442440 0.234911 0.169111 0.370845 -0.518059 0.338581 0.320576 -0.454661 0.612811 0.154386 -0.036870 0.629103 0.888574 -0.508864 0.417627 0.444988 0.481755 1.089087 -0.406077 0.288409 -0.051894 0.083061 0.338366 -0.244769 0.057039 0.617951 0.188637 -1.114221 -0.054140 0.027422 -0.921079 -0.936051 0.751986 -0.098444 0.480754 0.643018 -0.176707 0.211825 0.327417 -0.570672 0.186557 0.802875 -0.079515 -0.084672 0.148826 0.142045 -0.756816 0.232199 -0.224203 0.028419 0.094026 0.361344 -0.276356 0.013517 0.153385 0.287033 0.489342 -0.208891 -0.175281 0.451646 0.154145 -0.687850 0.466557 -0.142003 -0.223782 0.680509 0.610451 -0.314172 0.696186 0.137667 0.618598 0.504686</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="88">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="88">0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 0.004 -0.000 -0.001 -0.000 -0.001 0.001 0.001 -0.000 0.001 0.001 0.001 -0.000 -0.001 -0.000 -0.000 0.000 -0.000 -0.001 -0.000 0.001 0.004 0.005 0.004 0.005 0.005 0.005 0.006 0.005 0.005 0.004 0.005 0.005 0.005 0.004 0.011 0.010 0.011 0.010 0.010 0.010 0.011 0.011 0.011 0.012 0.011 0.010 0.011 0.011 0.012 0.011 0.010 0.011 0.002 -0.000 -0.008 -0.007 -0.006 -0.006 -0.006 -0.004 -0.004 -0.006 -0.006 -0.006 -0.006 -0.005 -0.004 -0.005 -0.005 -0.006 -0.005 -0.007 -0.005 -0.005 -0.005 -0.003 -0.005 -0.006 -0.002</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="88">0.067 0.065 0.063 0.063 0.065 0.064 0.066 0.065 0.062 0.063 0.002 0.002 0.001 0.001 0.001 0.001 0.002 0.002 0.002 0.002 0.002 0.002 0.002 0.001 0.001 0.001 0.001 0.001 -0.000 0.007 0.007 0.008 0.007 0.007 0.007 0.006 0.007 0.007 0.008 0.006 0.007 0.007 0.008 0.074 0.074 0.087 0.083 0.062 0.060 0.077 0.077 0.078 0.085 0.080 0.084 0.090 0.088 0.090 0.087 0.086 0.091 0.001 -0.010 -0.028 -0.027 -0.026 -0.023 -0.025 -0.025 -0.022 -0.027 -0.026 -0.026 -0.027 -0.023 -0.025 -0.025 -0.025 -0.027 -0.028 -0.027 -0.028 -0.022 -0.022 -0.027 -0.022 -0.028 -0.005</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="88">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 1.795 1.783 1.795 1.792 1.791 1.791 1.777 1.791 1.789 1.794 1.787 1.790 1.791 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 0.000 0.666 0.693 0.671 0.734 0.725 0.733 0.750 0.679 0.681 0.696 0.668 0.741 0.734 0.721 0.731 0.671 0.682 0.683 0.689 0.732 0.733 0.337 0.739 0.682 0.000</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.170</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">1.596</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">41.633</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">43.399</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-443.45683671</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-443.43297961</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-443.44490816</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.4305</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>
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                        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"/>
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                        id="a4"
                        x3="9.44054"
                        xFract="0.7429835"
                        y3="5.70762"
                        yFract="0.79682776"
                        z3="7.35088"
                        zFract="0.26809585"/>
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                        id="a5"
                        x3="4.1367"
                        xFract="0.0276224"
                        y3="6.76926"
                        yFract="0.94504089"
                        z3="2.86765"
                        zFract="0.10458681"/>
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                        id="a6"
                        x3="4.1367"
                        xFract="0.0276224"
                        y3="6.76926"
                        yFract="0.94504089"
                        z3="7.35765"
                        zFract="0.26834276"/>
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                        id="a7"
                        x3="5.90046"
                        xFract="0.59927074"
                        y3="1.63483"
                        yFract="0.22823487"
                        z3="2.83592"
                        zFract="0.10342957"/>
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                        id="a8"
                        x3="6.50695"
                        xFract="0.45762695"
                        y3="4.71447"
                        yFract="0.65817636"
                        z3="2.85657"
                        zFract="0.10418271"/>
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                        id="a9"
                        x3="5.90046"
                        xFract="0.59927074"
                        y3="1.63483"
                        yFract="0.22823487"
                        z3="7.32592"
                        zFract="0.26718553"/>
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                        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"
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                        x3="10.00969"
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                        yFract="0.56280056"
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                        z3="10.33132"
                        zFract="0.37679625"/>
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                        x3="2.9423"
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                        z3="2.0000"
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                        z3="5.87989"
                        zFract="0.21444699"/>
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                        zFract="0.23669847"/>
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                        z3="6.49373"
                        zFract="0.23683451"/>
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                        x3="4.48006"
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                        y3="1.91508"
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                        z3="5.90632"
                        zFract="0.21541093"/>
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                        x3="4.85174"
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                        y3="5.17942"
                        yFract="0.72308697"
                        z3="5.8780"
                        zFract="0.21437806"/>
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                        id="a22"
                        x3="7.08704"
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                        y3="2.99937"
                        yFract="0.41873518"
                        z3="5.8295"
                        zFract="0.21260921"/>
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                        id="a23"
                        x3="7.74594"
                        xFract="0.52437296"
                        y3="5.90427"
                        yFract="0.82428162"
                        z3="5.8780"
                        zFract="0.21437806"/>
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                        id="a24"
                        x3="1.14552"
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                        y3="0.95937"
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                        z3="10.38537"
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                        z3="10.33997"
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                        zFract="0.30844911"/>
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                        y3="2.3154"
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                        z3="4.01153"
                        zFract="0.14630555"/>
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
