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        xmlns:cml="http://www.xml-cml.org/schema"
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        xmlns:xi="http://www.w3.org/2001/XInclude"
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                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
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                  <bond atomRefs2="a20 a40" order="S"/>
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                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
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                  <bond atomRefs2="a29 a33" order="S"/>
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                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a34" order="S"/>
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                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a32 a50" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
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                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
                  <bond atomRefs2="a34 a49" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a52" order="S"/>
                  <bond atomRefs2="a35 a50" order="S"/>
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                  <bond atomRefs2="a37 a60" order="S"/>
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                  <bond atomRefs2="a39 a42" order="S"/>
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                  <bond atomRefs2="a39 a40" order="S"/>
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                  <bond atomRefs2="a40 a55" order="S"/>
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                  <bond atomRefs2="a50 a68" order="S"/>
                  <bond atomRefs2="a50 a71" order="S"/>
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                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a67" order="S"/>
                  <bond atomRefs2="a51 a68" order="S"/>
                  <bond atomRefs2="a51 a72" order="S"/>
                  <bond atomRefs2="a51 a66" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a52 a70" order="S"/>
                  <bond atomRefs2="a52 a69" order="S"/>
                  <bond atomRefs2="a53 a67" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a71" order="S"/>
                  <bond atomRefs2="a54 a68" order="S"/>
                  <bond atomRefs2="a54 a72" order="S"/>
                  <bond atomRefs2="a54 a71" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a60" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a66" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a65 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
                  <bond atomRefs2="a67 a71" order="S"/>
                  <bond atomRefs2="a68 a72" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
                  <bond atomRefs2="a68 a75" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
               </bondArray>
               <formula concise="CHCo72O2">
                  <atomArray count="1 1 72 2" elementType="C H Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4287.199899999997</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.3E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">1097.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Co_pv 23Apr2009|PAW_PBE C 08Apr2002|PAW_PBE O 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="4">Co C O H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">58.933 12.011 16.000 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">15.000 4.000 6.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">72 1 2 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points</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</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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               </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="76">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="76">0.001 -0.001 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.001 0.000 -0.002 0.001 -0.000 0.003 0.001 0.001 0.000 -0.002 -0.013 -0.013 -0.012 -0.012 -0.013 -0.013 -0.012 -0.013 -0.013 -0.013 -0.012 -0.013 -0.014 -0.013 -0.012 -0.013 -0.014 -0.012 -0.014 -0.014 -0.013 -0.014 -0.015 -0.014 -0.014 -0.014 -0.014 -0.015 -0.012 -0.012 -0.014 -0.012 -0.014 -0.014 -0.012 -0.012 -0.002 -0.002 0.001 -0.001 -0.002 0.000 -0.002 -0.001 -0.001 0.002 -0.009 -0.001 -0.006 -0.010 0.000 -0.002 -0.006 -0.002 -0.005 0.000 0.003 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="76">-0.023 -0.023 -0.023 -0.025 -0.023 -0.022 -0.023 -0.022 -0.024 -0.023 -0.023 -0.023 -0.023 -0.022 -0.022 -0.022 -0.024 -0.023 -0.045 -0.044 -0.045 -0.045 -0.044 -0.045 -0.045 -0.045 -0.044 -0.045 -0.045 -0.045 -0.045 -0.045 -0.045 -0.045 -0.045 -0.045 -0.044 -0.046 -0.046 -0.047 -0.047 -0.046 -0.046 -0.043 -0.046 -0.046 -0.045 -0.046 -0.044 -0.047 -0.043 -0.046 -0.047 -0.045 -0.023 -0.021 -0.022 -0.023 -0.023 -0.020 -0.025 -0.023 -0.023 -0.022 -0.020 -0.023 -0.026 -0.020 -0.020 -0.021 -0.027 -0.025 -0.055 -0.015 0.033 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="76">1.895 1.898 1.896 1.896 1.897 1.897 1.897 1.895 1.893 1.896 1.889 1.885 1.898 1.897 1.895 1.898 1.892 1.890 1.740 1.741 1.734 1.738 1.735 1.740 1.742 1.742 1.735 1.749 1.735 1.742 1.747 1.750 1.739 1.740 1.746 1.742 1.698 1.729 1.727 1.730 1.724 1.723 1.727 1.690 1.721 1.724 1.736 1.767 1.696 1.799 1.688 1.724 1.755 1.732 1.868 1.891 1.875 1.871 1.870 1.863 1.882 1.876 1.874 1.875 1.829 1.874 1.503 1.824 1.862 1.892 1.505 1.883 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="76">1.873 1.874 1.873 1.871 1.874 1.876 1.874 1.873 1.868 1.873 1.865 1.864 1.874 1.878 1.874 1.877 1.868 1.866 1.683 1.683 1.677 1.681 1.677 1.683 1.685 1.684 1.678 1.691 1.678 1.685 1.688 1.691 1.682 1.682 1.687 1.685 1.640 1.668 1.668 1.669 1.663 1.663 1.667 1.632 1.660 1.664 1.679 1.709 1.638 1.740 1.630 1.663 1.695 1.676 1.844 1.868 1.855 1.847 1.845 1.843 1.854 1.852 1.850 1.855 1.800 1.850 1.471 1.795 1.842 1.869 1.472 1.856 -0.060 -0.015 0.037 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.514</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-2.487</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">129.452</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">126.451</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-507.23782098</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-507.19505305</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-507.21643701</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.3794</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1116075E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.579432504</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.289716252</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Co"
                        id="a1"
                        x3="1.76324"
                        xFract="0.16666678"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a2"
                        x3="5.28972"
                        xFract="0.50000035"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a3"
                        x3="8.81619"
                        xFract="0.83333298"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a4"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.76324"
                        yFract="0.16666678"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a5"
                        x3="7.05296"
                        xFract="0.66666714"
                        y3="1.76324"
                        yFract="0.16666678"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a6"
                        x3="3.52648"
                        xFract="0.33333357"
                        y3="1.76324"
                        yFract="0.16666678"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a7"
                        x3="1.76324"
                        xFract="0.16666678"
                        y3="3.52648"
                        yFract="0.33333357"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a8"
                        x3="5.28972"
                        xFract="0.50000035"
                        y3="3.52648"
                        yFract="0.33333357"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a9"
                        x3="8.81619"
                        xFract="0.83333298"
                        y3="3.52648"
                        yFract="0.33333357"
                        z3="2.0000"
                        zFract="0.0985721"/>
                  <atom elementType="Co"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
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                  <bond atomRefs2="a60 a61" order="S"/>
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               </bondArray>
               <formula concise="CHCo72O2">
                  <atomArray count="1 1 72 2" elementType="C H Co O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4287.199899999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
