<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        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">
   <module dictRef="cc:jobList" id="jobList1">
      <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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-08-03T22:37:56.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
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                        z3="2.87672844"
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                        z3="8.13709986"
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                        z3="10.76728525"
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                        id="a19"
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                        id="a25"
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                        zFract="0.11764706"/>
                  <atom elementType="O"
                        id="a79"
                        x3="9.47703618"
                        xFract="0.91698315"
                        y3="0.82089343"
                        yFract="0.08723593"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a80"
                        x3="8.5166282"
                        xFract="0.75031648"
                        y3="1.60506334"
                        yFract="0.17056927"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a81"
                        x3="5.63540421"
                        xFract="0.25031648"
                        y3="3.95757288"
                        yFract="0.42056927"
                        z3="9.01382822"
                        zFract="0.28252631"/>
                  <atom elementType="O"
                        id="a82"
                        x3="6.59581219"
                        xFract="0.41698315"
                        y3="3.17340297"
                        yFract="0.33723593"
                        z3="5.50691415"
                        zFract="0.17260681"/>
                  <atom elementType="O"
                        id="a83"
                        x3="9.47703618"
                        xFract="0.91698315"
                        y3="0.82089343"
                        yFract="0.08723593"
                        z3="16.02765668"
                        zFract="0.50236532"/>
                  <atom elementType="O"
                        id="a84"
                        x3="4.6749962"
                        xFract="0.41698315"
                        y3="0.82089343"
                        yFract="0.08723593"
                        z3="10.76728525"
                        zFract="0.33748606"/>
                  <atom elementType="O"
                        id="a85"
                        x3="4.67499616"
                        xFract="0.08364981"
                        y3="4.74174269"
                        yFract="0.5039026"
                        z3="12.52074261"
                        zFract="0.39244582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a78" order="S"/>
                  <bond atomRefs2="a1 a73" order="S"/>
                  <bond atomRefs2="a2 a77" order="S"/>
                  <bond atomRefs2="a3 a62" order="S"/>
                  <bond atomRefs2="a4 a68" order="S"/>
                  <bond atomRefs2="a5 a63" order="S"/>
                  <bond atomRefs2="a5 a70" order="S"/>
                  <bond atomRefs2="a6 a70" order="S"/>
                  <bond atomRefs2="a6 a64" order="S"/>
                  <bond atomRefs2="a7 a70" order="S"/>
                  <bond atomRefs2="a8 a64" order="S"/>
                  <bond atomRefs2="a10 a85" order="S"/>
                  <bond atomRefs2="a11 a64" order="S"/>
                  <bond atomRefs2="a12 a68" order="S"/>
                  <bond atomRefs2="a12 a66" order="S"/>
                  <bond atomRefs2="a14 a69" order="S"/>
                  <bond atomRefs2="a16 a69" order="S"/>
                  <bond atomRefs2="a16 a61" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a18 a61" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a77" order="S"/>
                  <bond atomRefs2="a22 a76" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a23 a81" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a25 a76" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a34 a80" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a37 a78" order="S"/>
                  <bond atomRefs2="a38 a74" order="S"/>
                  <bond atomRefs2="a39 a82" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a41 a82" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a82" order="S"/>
                  <bond atomRefs2="a44 a79" order="S"/>
                  <bond atomRefs2="a44 a76" order="S"/>
                  <bond atomRefs2="a45 a75" order="S"/>
                  <bond atomRefs2="a46 a78" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a47 a83" order="S"/>
                  <bond atomRefs2="a48 a74" order="S"/>
                  <bond atomRefs2="a48 a85" order="S"/>
                  <bond atomRefs2="a49 a80" order="S"/>
                  <bond atomRefs2="a50 a75" order="S"/>
                  <bond atomRefs2="a51 a74" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a52 a85" order="S"/>
                  <bond atomRefs2="a52 a81" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a55 a84" order="S"/>
                  <bond atomRefs2="a56 a84" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a57 a84" order="S"/>
                  <bond atomRefs2="a58 a81" order="S"/>
                  <bond atomRefs2="a58 a80" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a59 a81" order="S"/>
                  <bond atomRefs2="a60 a83" order="S"/>
               </bondArray>
               <formula concise="Cu60O25">
                  <atomArray count="60 25" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4212.744999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.25O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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/rA:85CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuOOO4O4O1OO3O4OO4O1O3O1O3O4O3O3O4O3O4O4O4OO3O3/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;s16s18;s3s46;s5s27s39s54;s6s8s11s17;s30;s12s18;s19s25s30;s4s12s19s20;s14s16;s5s6s7s53;s51;s32s36s59;s1;s38s48s51;s45s50s53s56;s22s25s44;s2s21s23;s1s36s37s46;s34s40s44;s34s35s49s58;s23s52s58s59;s39s41s42s43;s47s60;s55s56s57;s10s48s52;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</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">0.3000</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">810.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">60 25</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: 0.030</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">4 4 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="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="4880">-22.2678 -22.1807 -22.1617 -22.1472 -22.0310 -21.8974 -21.7838 -21.7668 -21.6743 -21.5970 -21.5677 -21.5080 -21.4671 -21.3742 -21.2640 -21.2507 -21.2438 -21.0924 -20.9041 -20.8182 -20.6957 -19.9189 -19.9038 -19.2800 -19.2532 -9.4486 -9.3196 -9.2990 -9.2271 -9.2017 -9.1758 -9.1576 -9.1459 -9.1318 -9.0888 -9.0447 -9.0324 -8.9830 -8.9590 -8.9411 -8.9214 -8.8803 -8.8656 -8.8233 -8.7973 -8.7821 -8.7499 -8.6676 -8.6064 -8.5953 -8.5845 -8.4645 -8.4299 -8.3987 -8.2626 -8.2384 -8.1984 -8.1442 -8.0902 -8.0686 -8.0310 -7.9895 -7.9593 -7.9166 -7.8823 -7.8410 -7.8072 -7.7959 -7.7556 -7.7315 -7.6907 -7.6767 -7.6192 -7.6149 -7.5863 -7.5442 -7.5216 -7.5110 -7.4615 -7.4526 -7.3957 -7.3354 -7.3091 -7.2861 -7.1663 -7.0782 -7.0493 -6.9581 -6.9231 -6.7260 -6.6907 -6.5716 -6.4977 -6.4871 -6.4304 -6.3826 -6.3608 -6.3194 -6.1682 -6.1400 -6.0928 -6.0361 -5.9670 -5.9334 -5.8673 -5.8532 -5.8191 -5.7874 -5.7555 -5.7189 -5.7151 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0.597440 -0.495492 -0.101832 -0.078851 0.092119 -0.022963 -0.586558 -0.316105 -0.212684 0.128377 0.101300 -0.077807 -0.401598 -1.495010 0.880593 0.084340 0.145786 -0.631258 0.020769 0.646068 -0.333798 0.105788 0.118621 -0.464216 0.782872 1.433205 -0.478533 -0.208559 0.056116 -0.206336 0.176378 0.347982 -0.324027 -0.152216 -0.058105 -0.064923 -0.158279 -0.142123 -0.221834 -0.105422 -0.162487 -0.311296 0.092921 -0.008070 -0.102873 -0.034403 0.005325 -0.243444 0.164994 -0.295963 0.125920 0.042192 0.044006 -0.048695 0.157483 0.010158 -0.109150 0.001011 0.036390 -0.022276 0.019378 0.057591 -0.011274 0.081107 0.092046 -0.021208 0.183693 -0.000651 -0.079516 -0.250895 0.182178 -0.170709 0.478976 -0.702180 1.265713 -0.054343 -0.386535 0.563632 -0.034420 -0.037107 0.089191 -0.153567 0.103300 0.058542 0.116916 -0.014062 0.199282 0.133864 -0.012567 0.022567 -0.156907 0.026829 0.176476 -0.121677 0.136296 -0.105191 0.069399 0.001690 0.043825 0.079301 0.082253 -0.091663 0.053076 -0.341059 0.322313 0.768072 -0.295737 1.235221 -0.079903 0.059224 0.128612 0.012027 0.085734 0.148981 0.244644 -0.199829 0.181740 0.330583 0.081224 0.215572 0.098866 0.168835 -0.427160 -0.438282 0.332984 0.011126 0.107149 0.163716 0.179526 -0.044335 -0.048037 0.129173 -0.011353 0.357997 0.390079 -0.118936 0.063584 -0.144322 -0.175478 0.177574 -0.146141 -0.071243 -0.237986 -0.012804</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-362.79093847</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-362.75478946</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-362.77286396</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7838</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1989617E+00</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.60407997</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">12.148307014121546</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">31.90438519</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">50.77</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.27398"
                        xFract="0.16698384"
                        y3="0.82089"
                        yFract="0.08723557"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="8.42869"
                        xFract="0.19489271"
                        y3="8.03056"
                        yFract="0.85340355"
                        z3="8.19337"
                        zFract="0.25681015"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.11561"
                        xFract="0.16698355"
                        y3="5.52591"
                        yFract="0.58723566"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="10.81901"
                        xFract="0.47572577"
                        y3="7.65478"
                        yFract="0.8134696"
                        z3="8.83902"
                        zFract="0.27704718"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="9.06908"
                        xFract="0.50739511"
                        y3="5.13905"
                        yFract="0.54612425"
                        z3="9.04922"
                        zFract="0.28363562"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="9.99908"
                        xFract="0.50342852"
                        y3="6.32472"
                        yFract="0.6721248"
                        z3="11.65545"
                        zFract="0.36532439"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="7.0656"
                        xFract="0.15871879"
                        y3="6.78662"
                        yFract="0.72121068"
                        z3="10.85166"
                        zFract="0.34013067"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="11.80327"
                        xFract="0.48243497"
                        y3="8.78133"
                        yFract="0.9331875"
                        z3="11.37924"
                        zFract="0.35666696"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="9.14322"
                        xFract="0.182033"
                        y3="9.05694"
                        yFract="0.96247644"
                        z3="10.4873"
                        zFract="0.3287103"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="6.57813"
                        xFract="0.21331867"
                        y3="5.54736"
                        yFract="0.58951514"
                        z3="13.31073"
                        zFract="0.41720691"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="12.81971"
                        xFract="0.84257121"
                        y3="5.79009"
                        yFract="0.61530994"
                        z3="12.52465"
                        zFract="0.39256829"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="13.6670"
                        xFract="0.81971597"
                        y3="7.09664"
                        yFract="0.75415635"
                        z3="9.81893"
                        zFract="0.30776114"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="8.13613"
                        xFract="0.20938861"
                        y3="7.50174"
                        yFract="0.79720612"
                        z3="13.24141"
                        zFract="0.41503417"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="11.46569"
                        xFract="0.79392877"
                        y3="4.70392"
                        yFract="0.4998832"
                        z3="14.65084"
                        zFract="0.45921085"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="9.13788"
                        xFract="0.52408473"
                        y3="5.0270"
                        yFract="0.53421675"
                        z3="13.87475"
                        zFract="0.43488536"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="13.56789"
                        xFract="0.81744142"
                        y3="7.00201"
                        yFract="0.74410007"
                        z3="14.94263"
                        zFract="0.46835662"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="10.80899"
                        xFract="0.52646716"
                        y3="7.04566"
                        yFract="0.74873873"
                        z3="14.21601"
                        zFract="0.44558169"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="14.85735"
                        xFract="0.84949141"
                        y3="8.20428"
                        yFract="0.87186469"
                        z3="12.62045"
                        zFract="0.39557101"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="12.83846"
                        xFract="0.83364916"
                        y3="5.9180"
                        yFract="0.62890287"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="11.80176"
                        xFract="0.84638169"
                        y3="4.49854"
                        yFract="0.47805757"
                        z3="10.10457"
                        zFract="0.31671414"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="7.07602"
                        xFract="0.16698331"
                        y3="6.70217"
                        yFract="0.71223622"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="8.99683"
                        xFract="0.50031605"
                        y3="5.13383"
                        yFract="0.54556952"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="6.16056"
                        xFract="0.16799543"
                        y3="5.56906"
                        yFract="0.59182119"
                        z3="8.17853"
                        zFract="0.25634501"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.87806"
                        xFract="0.50031704"
                        y3="8.66259"
                        yFract="0.92056906"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="11.87806"
                        xFract="0.83365044"
                        y3="4.74174"
                        yFract="0.50390231"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.99683"
                        xFract="0.16698265"
                        y3="9.05468"
                        yFract="0.96223627"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="9.95724"
                        xFract="0.50031666"
                        y3="6.31008"
                        yFract="0.67056901"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="10.91765"
                        xFract="0.50031643"
                        y3="7.48634"
                        yFract="0.79556957"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="14.75928"
                        xFract="0.83364954"
                        y3="8.27051"
                        yFract="0.87890292"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="13.79887"
                        xFract="0.83364978"
                        y3="7.09425"
                        yFract="0.75390236"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="8.03642"
                        xFract="0.16698289"
                        y3="7.87842"
                        yFract="0.83723571"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="2.28281"
                        xFract="0.19715965"
                        y3="0.47676"
                        yFract="0.05066504"
                        z3="8.20159"
                        zFract="0.2570678"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="10.94933"
                        xFract="0.84092801"
                        y3="3.51868"
                        yFract="0.37392835"
                        z3="12.50637"
                        zFract="0.39199533"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="8.99683"
                        xFract="0.83364945"
                        y3="1.21298"
                        yFract="0.12890277"
                        z3="7.26037"
                        zFract="0.22756652"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="8.10658"
                        xFract="0.83847756"
                        y3="0.06586"
                        yFract="0.00699891"
                        z3="9.8622"
                        zFract="0.30911738"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="3.23438"
                        xFract="0.16698256"
                        y3="1.99715"
                        yFract="0.21223612"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="5.1552"
                        xFract="0.50031634"
                        y3="0.42881"
                        yFract="0.04556942"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="5.10115"
                        xFract="0.49240585"
                        y3="0.45566"
                        yFract="0.04842276"
                        z3="14.14569"
                        zFract="0.44337761"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="8.03642"
                        xFract="0.50031629"
                        y3="3.95757"
                        yFract="0.42056896"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="8.03642"
                        xFract="0.83364969"
                        y3="0.03672"
                        yFract="0.00390222"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="5.1552"
                        xFract="0.16698294"
                        y3="4.34966"
                        yFract="0.46223617"
                        z3="5.50691"
                        zFract="0.17260668"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="6.11561"
                        xFract="0.50031695"
                        y3="1.60506"
                        yFract="0.17056892"
                        z3="6.38364"
                        zFract="0.2000866"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="7.07602"
                        xFract="0.50031671"
                        y3="2.78132"
                        yFract="0.29556947"
                        z3="3.75346"
                        zFract="0.11764715"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="9.95724"
                        xFract="0.83365006"
                        y3="2.38923"
                        yFract="0.25390226"
                        z3="4.63019"
                        zFract="0.14512707"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.48834"
                        xFract="0.52619944"
                        y3="2.98186"
                        yFract="0.31688076"
                        z3="14.22529"
                        zFract="0.44587256"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="4.19479"
                        xFract="0.16698317"
                        y3="3.1734"
                        yFract="0.33723561"
                        z3="2.87673"
                        zFract="0.09016723"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.0966"
                        xFract="0.82025847"
                        y3="0.26794"
                        yFract="0.02847385"
                        z3="14.93414"
                        zFract="0.46809051"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="4.1549"
                        xFract="0.16436511"
                        y3="3.15534"
                        yFract="0.33531639"
                        z3="13.39705"
                        zFract="0.4199125"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.24535"
                        xFract="0.85440758"
                        y3="2.49793"
                        yFract="0.26545376"
                        z3="10.13871"
                        zFract="0.31778421"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="9.17411"
                        xFract="0.85297798"
                        y3="1.20275"
                        yFract="0.12781563"
                        z3="12.48791"
                        zFract="0.39141673"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="2.25975"
                        xFract="0.16667624"
                        y3="0.80708"
                        yFract="0.08576798"
                        z3="13.29675"
                        zFract="0.41676873"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="5.09282"
                        xFract="0.16426247"
                        y3="4.30526"
                        yFract="0.45751781"
                        z3="10.82365"
                        zFract="0.33925274"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="8.10146"
                        xFract="0.51173026"
                        y3="3.90297"
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                  <bond atomRefs2="a14 a69" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
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                  <bond atomRefs2="a15 a60" order="S"/>
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                  <bond atomRefs2="a16 a69" order="S"/>
                  <bond atomRefs2="a17 a64" order="S"/>
                  <bond atomRefs2="a18 a66" order="S"/>
                  <bond atomRefs2="a18 a61" order="S"/>
                  <bond atomRefs2="a19 a68" order="S"/>
                  <bond atomRefs2="a19 a67" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a68" order="S"/>
                  <bond atomRefs2="a21 a77" order="S"/>
                  <bond atomRefs2="a22 a76" order="S"/>
                  <bond atomRefs2="a23 a81" order="S"/>
                  <bond atomRefs2="a23 a77" order="S"/>
                  <bond atomRefs2="a25 a76" order="S"/>
                  <bond atomRefs2="a25 a67" order="S"/>
                  <bond atomRefs2="a27 a63" order="S"/>
                  <bond atomRefs2="a30 a65" order="S"/>
                  <bond atomRefs2="a30 a67" order="S"/>
                  <bond atomRefs2="a32 a72" order="S"/>
                  <bond atomRefs2="a33 a49" order="S"/>
                  <bond atomRefs2="a33 a60" order="S"/>
                  <bond atomRefs2="a34 a80" order="S"/>
                  <bond atomRefs2="a34 a79" order="S"/>
                  <bond atomRefs2="a35 a80" order="S"/>
                  <bond atomRefs2="a36 a72" order="S"/>
                  <bond atomRefs2="a36 a78" order="S"/>
                  <bond atomRefs2="a37 a78" order="S"/>
                  <bond atomRefs2="a38 a74" order="S"/>
                  <bond atomRefs2="a39 a63" order="S"/>
                  <bond atomRefs2="a39 a82" order="S"/>
                  <bond atomRefs2="a40 a79" order="S"/>
                  <bond atomRefs2="a41 a82" order="S"/>
                  <bond atomRefs2="a42 a57" order="S"/>
                  <bond atomRefs2="a42 a82" order="S"/>
                  <bond atomRefs2="a43 a82" order="S"/>
                  <bond atomRefs2="a44 a76" order="S"/>
                  <bond atomRefs2="a44 a79" order="S"/>
                  <bond atomRefs2="a45 a60" order="S"/>
                  <bond atomRefs2="a45 a75" order="S"/>
                  <bond atomRefs2="a46 a62" order="S"/>
                  <bond atomRefs2="a46 a78" order="S"/>
                  <bond atomRefs2="a47 a83" order="S"/>
                  <bond atomRefs2="a48 a85" order="S"/>
                  <bond atomRefs2="a48 a74" order="S"/>
                  <bond atomRefs2="a49 a80" order="S"/>
                  <bond atomRefs2="a50 a75" order="S"/>
                  <bond atomRefs2="a51 a71" order="S"/>
                  <bond atomRefs2="a51 a74" order="S"/>
                  <bond atomRefs2="a52 a81" order="S"/>
                  <bond atomRefs2="a52 a85" order="S"/>
                  <bond atomRefs2="a53 a70" order="S"/>
                  <bond atomRefs2="a53 a75" order="S"/>
                  <bond atomRefs2="a54 a63" order="S"/>
                  <bond atomRefs2="a55 a84" order="S"/>
                  <bond atomRefs2="a56 a75" order="S"/>
                  <bond atomRefs2="a56 a84" order="S"/>
                  <bond atomRefs2="a57 a84" order="S"/>
                  <bond atomRefs2="a58 a81" order="S"/>
                  <bond atomRefs2="a58 a80" order="S"/>
                  <bond atomRefs2="a59 a81" order="S"/>
                  <bond atomRefs2="a59 a72" order="S"/>
                  <bond atomRefs2="a60 a83" order="S"/>
               </bondArray>
               <formula concise="Cu60O25">
                  <atomArray count="60 25" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4212.744999999996</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/60Cu.25O">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
