<?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 May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-14T18:37:44.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                        id="a1"
                        x3="1.07403499"
                        xFract="0.1250"
                        y3="1.07403499"
                        yFract="0.2500"
                        z3="3.22210497"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.22210497"
                        xFract="0.3750"
                        y3="1.07403499"
                        yFract="0.2500"
                        z3="1.07403499"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.07403499"
                        xFract="0.1250"
                        y3="3.22210497"
                        yFract="0.7500"
                        z3="1.07403499"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.22210497"
                        xFract="0.3750"
                        y3="3.22210497"
                        yFract="0.7500"
                        z3="3.22210497"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.37017494"
                        xFract="0.6250"
                        y3="1.07403499"
                        yFract="0.2500"
                        z3="3.22210497"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.51824492"
                        xFract="0.8750"
                        y3="1.07403499"
                        yFract="0.2500"
                        z3="1.07403499"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.37017494"
                        xFract="0.6250"
                        y3="3.22210497"
                        yFract="0.7500"
                        z3="1.07403499"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.51824492"
                        xFract="0.8750"
                        y3="3.22210497"
                        yFract="0.7500"
                        z3="3.22210497"
                        zFract="0.7500"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.14806998"
                        xFract="0.2500"
                        y3="2.14806998"
                        yFract="0.5000"
                        z3="2.14806998"
                        zFract="0.5000"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.44420993"
                        xFract="0.7500"
                        y3="2.14806998"
                        yFract="0.5000"
                        z3="2.14806998"
                        zFract="0.5000"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.29613995"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="Cu8O4">
                  <atomArray count="8 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">572.3656000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;;;;;s1s2s3s4;;s5s6s7s8;s2;/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">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">1.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">1550.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">112.0000</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: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">8 4</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: 0.050</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">2 5 5</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="26">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1820">-17.8579 -17.1870 -16.5762 -15.2637 -5.3804 -5.0902 -4.1981 -4.1234 -3.9581 -3.5980 -3.3021 -3.0354 -2.9016 -2.5151 -2.1841 -1.8838 -1.8388 -1.6095 -1.4648 -1.2744 -1.2255 -1.0676 -0.9328 -0.8974 -0.8397 -0.7455 -0.6482 -0.4674 -0.4108 -0.3076 -0.2959 -0.2397 -0.1805 -0.1042 -0.0867 -0.0431 0.0217 0.0563 0.0807 0.2146 0.2309 0.2946 0.3471 0.3663 0.4058 0.4888 0.5129 0.6817 0.8030 0.8662 0.9999 1.2478 1.2790 1.3487 1.4555 1.5733 1.9541 2.9084 3.2388 4.4533 4.6957 6.0510 6.6153 8.0524 8.5401 9.0005 9.5444 9.6745 9.7864 10.0849 -17.8569 -17.1916 -16.5739 -15.2644 -5.3769 -5.0955 -4.2156 -4.1013 -3.9550 -3.6137 -3.3288 -3.0018 -2.9154 -2.4903 -2.1865 -1.9196 -1.7678 -1.7251 -1.4855 -1.2219 -1.1797 -1.0053 -0.9413 -0.8826 -0.8210 -0.7255 -0.6230 -0.5034 -0.4400 -0.3725 -0.3173 -0.2211 -0.1929 -0.1666 -0.0652 -0.0538 0.0106 0.1145 0.1950 0.2197 0.2939 0.3005 0.3190 0.3708 0.4020 0.4930 0.5537 0.6141 0.7421 0.8807 0.9719 1.1965 1.2701 1.3807 1.5265 1.6261 1.7995 2.4785 3.7182 4.1266 5.0487 5.8126 7.0505 7.9902 8.4027 8.8613 9.5581 9.8651 9.9944 10.6777 -17.8216 -17.1936 -16.5849 -15.2562 -5.5183 -5.0285 -4.3017 -4.1095 -4.0303 -3.6434 -3.3179 -2.9775 -2.6336 -2.5417 -2.1872 -1.9707 -1.7283 -1.4941 -1.4633 -1.2575 -1.1475 -1.0738 -0.9936 -0.8921 -0.8523 -0.7510 -0.6493 -0.5777 -0.4814 -0.3660 -0.3404 -0.2638 -0.1907 -0.1509 -0.1227 -0.0435 0.0041 0.0740 0.1545 0.1948 0.2327 0.2648 0.3092 0.3821 0.4326 0.5037 0.5567 0.6422 0.6900 0.8974 0.9835 1.0811 1.2171 1.3663 1.4659 1.6092 2.0128 3.1662 3.5840 4.6776 4.9898 5.4568 6.5895 7.7433 8.3160 8.4835 8.6768 9.3848 9.6889 10.6014 -17.8206 -17.1962 -16.5837 -15.2564 -5.5130 -5.0337 -4.3159 -4.1214 -4.0439 -3.6175 -3.2790 -2.9991 -2.6795 -2.4568 -2.1650 -2.0392 -1.7735 -1.5481 -1.3969 -1.2473 -1.1336 -1.0163 -0.9554 -0.8866 -0.8199 -0.7809 -0.6545 -0.5650 -0.4749 -0.4253 -0.3400 -0.2915 -0.2261 -0.1353 -0.1241 -0.0366 0.0166 0.0864 0.1536 0.2080 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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.07403"
                           xFract="0.12499942"
                           y3="1.07403"
                           yFract="0.24999884"
                           z3="3.2221"
                           zFract="0.74999884"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2221"
                           xFract="0.37499942"
                           y3="1.07403"
                           yFract="0.24999884"
                           z3="1.07403"
                           zFract="0.24999884"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07403"
                           xFract="0.12499942"
                           y3="3.2221"
                           yFract="0.74999884"
                           z3="1.07403"
                           zFract="0.24999884"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.2221"
                           xFract="0.37499942"
                           y3="3.2221"
                           yFract="0.74999884"
                           z3="3.2221"
                           zFract="0.74999884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.37017"
                           xFract="0.62499942"
                           y3="1.07403"
                           yFract="0.24999884"
                           z3="3.2221"
                           zFract="0.74999884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51824"
                           xFract="0.87499943"
                           y3="1.07403"
                           yFract="0.24999884"
                           z3="1.07403"
                           zFract="0.24999884"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37017"
                           xFract="0.62499942"
                           y3="3.2221"
                           yFract="0.74999884"
                           z3="1.07403"
                           zFract="0.24999884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51824"
                           xFract="0.87499943"
                           y3="3.2221"
                           yFract="0.74999884"
                           z3="3.2221"
                           zFract="0.74999884"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14807"
                           xFract="0.2500"
                           y3="2.14807"
                           yFract="0.50000001"
                           z3="2.14807"
                           zFract="0.50000001"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44421"
                           xFract="0.75000001"
                           y3="2.14807"
                           yFract="0.50000001"
                           z3="2.14807"
                           zFract="0.50000001"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29614"
                           xFract="0.50000001"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;;;;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.07558"
                           xFract="0.12517981"
                           y3="1.06708"
                           yFract="0.24838111"
                           z3="3.22287"
                           zFract="0.75017807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22517"
                           xFract="0.37535672"
                           y3="1.0786"
                           yFract="0.25106258"
                           z3="1.06957"
                           zFract="0.2489607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.07077"
                           xFract="0.12462001"
                           y3="3.22158"
                           yFract="0.74987781"
                           z3="1.07526"
                           zFract="0.25028514"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.22829"
                           xFract="0.37571984"
                           y3="3.22281"
                           yFract="0.75016411"
                           z3="3.21867"
                           zFract="0.74920045"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.36356"
                           xFract="0.62423013"
                           y3="1.07602"
                           yFract="0.25046205"
                           z3="3.22437"
                           zFract="0.75052723"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52188"
                           xFract="0.87542306"
                           y3="1.07099"
                           yFract="0.24929123"
                           z3="1.07209"
                           zFract="0.24954727"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.36226"
                           xFract="0.62407883"
                           y3="3.23117"
                           yFract="0.75211004"
                           z3="1.07398"
                           zFract="0.2499872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51777"
                           xFract="0.87494473"
                           y3="3.22314"
                           yFract="0.75024092"
                           z3="3.22039"
                           zFract="0.74960081"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16265"
                           xFract="0.25169687"
                           y3="2.14224"
                           yFract="0.49864297"
                           z3="2.15954"
                           zFract="0.50266984"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58843"
                           xFract="0.99955193"
                           y3="4.29212"
                           yFract="0.99906429"
                           z3="4.29161"
                           zFract="0.99894558"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44966"
                           xFract="0.7506343"
                           y3="2.13815"
                           yFract="0.49769096"
                           z3="2.14837"
                           zFract="0.50006984"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29526"
                           xFract="0.49989759"
                           y3="4.2888"
                           yFract="0.9982915"
                           z3="0.02204"
                           zFract="0.00513019"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.07712"
                           xFract="0.12535904"
                           y3="1.06012"
                           yFract="0.24676105"
                           z3="3.22363"
                           zFract="0.75035498"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22823"
                           xFract="0.37571285"
                           y3="1.08318"
                           yFract="0.25212866"
                           z3="1.06512"
                           zFract="0.24792488"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06752"
                           xFract="0.12424176"
                           y3="3.22104"
                           yFract="0.74975211"
                           z3="1.07651"
                           zFract="0.2505761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.23449"
                           xFract="0.37644141"
                           y3="3.22352"
                           yFract="0.75032937"
                           z3="3.21525"
                           zFract="0.74840439"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.35694"
                           xFract="0.62345967"
                           y3="1.0780"
                           yFract="0.25092292"
                           z3="3.22664"
                           zFract="0.75105561"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52551"
                           xFract="0.87584554"
                           y3="1.06794"
                           yFract="0.24858129"
                           z3="1.07015"
                           zFract="0.2490957"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.35439"
                           xFract="0.62316289"
                           y3="3.24018"
                           yFract="0.75420727"
                           z3="1.07397"
                           zFract="0.24998487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51728"
                           xFract="0.8748877"
                           y3="3.22417"
                           yFract="0.75048067"
                           z3="3.21866"
                           zFract="0.74919813"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17709"
                           xFract="0.25337745"
                           y3="2.13646"
                           yFract="0.49729758"
                           z3="2.1709"
                           zFract="0.50531408"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58462"
                           xFract="0.99910851"
                           y3="4.28811"
                           yFract="0.99813089"
                           z3="4.2871"
                           zFract="0.9978958"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45503"
                           xFract="0.75125928"
                           y3="2.12833"
                           yFract="0.49540518"
                           z3="2.14862"
                           zFract="0.50012803"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29433"
                           xFract="0.49978935"
                           y3="4.28158"
                           yFract="0.99661092"
                           z3="0.04384"
                           zFract="0.01020451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.07868"
                           xFract="0.1255406"
                           y3="1.05317"
                           yFract="0.24514332"
                           z3="3.22438"
                           zFract="0.75052955"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23127"
                           xFract="0.37606666"
                           y3="1.08776"
                           yFract="0.25319473"
                           z3="1.06069"
                           zFract="0.24689373"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06431"
                           xFract="0.12386817"
                           y3="3.22046"
                           yFract="0.74961711"
                           z3="1.07779"
                           zFract="0.25087404"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.24071"
                           xFract="0.37716532"
                           y3="3.22426"
                           yFract="0.75050162"
                           z3="3.21187"
                           zFract="0.74761764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.35031"
                           xFract="0.62268805"
                           y3="1.07996"
                           yFract="0.25137915"
                           z3="3.22893"
                           zFract="0.75158864"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52914"
                           xFract="0.87626801"
                           y3="1.06488"
                           yFract="0.24786902"
                           z3="1.0682"
                           zFract="0.24864181"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.34662"
                           xFract="0.62225859"
                           y3="3.24909"
                           yFract="0.75628123"
                           z3="1.07405"
                           zFract="0.25000349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51677"
                           xFract="0.87482834"
                           y3="3.22517"
                           yFract="0.75071344"
                           z3="3.21691"
                           zFract="0.74879078"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.19125"
                           xFract="0.25502544"
                           y3="2.13077"
                           yFract="0.49597313"
                           z3="2.18206"
                           zFract="0.50791176"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58086"
                           xFract="0.99867091"
                           y3="4.28412"
                           yFract="0.99720215"
                           z3="4.28265"
                           zFract="0.99685998"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46023"
                           xFract="0.75186447"
                           y3="2.11871"
                           yFract="0.49316596"
                           z3="2.14879"
                           zFract="0.5001676"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29327"
                           xFract="0.49966598"
                           y3="4.27459"
                           yFract="0.99498388"
                           z3="0.06513"
                           zFract="0.01516012"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.08026"
                           xFract="0.12572449"
                           y3="1.04623"
                           yFract="0.24352791"
                           z3="3.22512"
                           zFract="0.7507018"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23428"
                           xFract="0.37641697"
                           y3="1.09237"
                           yFract="0.25426779"
                           z3="1.0563"
                           zFract="0.24587188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.06114"
                           xFract="0.12349924"
                           y3="3.21984"
                           yFract="0.74947279"
                           z3="1.07911"
                           zFract="0.2511813"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.24698"
                           xFract="0.37789504"
                           y3="3.22503"
                           yFract="0.75068085"
                           z3="3.20854"
                           zFract="0.74684252"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.34366"
                           xFract="0.6219141"
                           y3="1.08189"
                           yFract="0.25182839"
                           z3="3.23126"
                           zFract="0.75213099"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53277"
                           xFract="0.87669048"
                           y3="1.06183"
                           yFract="0.24715908"
                           z3="1.06626"
                           zFract="0.24819024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33899"
                           xFract="0.62137059"
                           y3="3.25786"
                           yFract="0.7583226"
                           z3="1.07428"
                           zFract="0.25005703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51624"
                           xFract="0.87476666"
                           y3="3.22614"
                           yFract="0.75093922"
                           z3="3.21513"
                           zFract="0.74837646"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.20503"
                           xFract="0.25662921"
                           y3="2.12518"
                           yFract="0.49467197"
                           z3="2.19292"
                           zFract="0.51043961"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5772"
                           xFract="0.99824495"
                           y3="4.28016"
                           yFract="0.99628039"
                           z3="4.27828"
                           zFract="0.99584279"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46522"
                           xFract="0.75244523"
                           y3="2.10936"
                           yFract="0.49098959"
                           z3="2.14885"
                           zFract="0.50018156"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29201"
                           xFract="0.49951934"
                           y3="4.26798"
                           yFract="0.99344529"
                           z3="0.08566"
                           zFract="0.01993883"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.08186"
                           xFract="0.1259107"
                           y3="1.0393"
                           yFract="0.24191484"
                           z3="3.22585"
                           zFract="0.75087172"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23727"
                           xFract="0.37676496"
                           y3="1.0970"
                           yFract="0.2553455"
                           z3="1.05196"
                           zFract="0.24486167"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05802"
                           xFract="0.12313612"
                           y3="3.21916"
                           yFract="0.74931451"
                           z3="1.08049"
                           zFract="0.25150251"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.25332"
                           xFract="0.37863292"
                           y3="3.22584"
                           yFract="0.75086939"
                           z3="3.20528"
                           zFract="0.7460837"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.33698"
                           xFract="0.62113665"
                           y3="1.08378"
                           yFract="0.25226832"
                           z3="3.23362"
                           zFract="0.75268032"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53641"
                           xFract="0.87711412"
                           y3="1.05878"
                           yFract="0.24644914"
                           z3="1.06432"
                           zFract="0.24773867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33156"
                           xFract="0.62050586"
                           y3="3.26643"
                           yFract="0.76031741"
                           z3="1.0747"
                           zFract="0.25015479"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51568"
                           xFract="0.87470149"
                           y3="3.22706"
                           yFract="0.75115337"
                           z3="3.21331"
                           zFract="0.74795282"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.21831"
                           xFract="0.25817478"
                           y3="2.11971"
                           yFract="0.49339873"
                           z3="2.20342"
                           zFract="0.51288366"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57366"
                           xFract="0.99783295"
                           y3="4.27623"
                           yFract="0.99536562"
                           z3="4.27401"
                           zFract="0.99484887"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46991"
                           xFract="0.75299107"
                           y3="2.10035"
                           yFract="0.48889236"
                           z3="2.14878"
                           zFract="0.50016527"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29042"
                           xFract="0.49933429"
                           y3="4.26186"
                           yFract="0.99202075"
                           z3="0.10518"
                           zFract="0.02448244"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.0835"
                           xFract="0.12610157"
                           y3="1.03238"
                           yFract="0.24030409"
                           z3="3.22656"
                           zFract="0.75103699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24022"
                           xFract="0.37710829"
                           y3="1.10168"
                           yFract="0.25643485"
                           z3="1.04767"
                           zFract="0.2438631"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05497"
                           xFract="0.12278115"
                           y3="3.21842"
                           yFract="0.74914226"
                           z3="1.08194"
                           zFract="0.25184003"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.25973"
                           xFract="0.37937893"
                           y3="3.22672"
                           yFract="0.75107423"
                           z3="3.20211"
                           zFract="0.74534583"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.33027"
                           xFract="0.62035572"
                           y3="1.08563"
                           yFract="0.25269894"
                           z3="3.23604"
                           zFract="0.75324362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54005"
                           xFract="0.87753775"
                           y3="1.05571"
                           yFract="0.24573455"
                           z3="1.06238"
                           zFract="0.2472871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32437"
                           xFract="0.61966906"
                           y3="3.27476"
                           yFract="0.76225636"
                           z3="1.07538"
                           zFract="0.25031307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51506"
                           xFract="0.87462933"
                           y3="3.22793"
                           yFract="0.75135588"
                           z3="3.21143"
                           zFract="0.74751522"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.2310"
                           xFract="0.25965169"
                           y3="2.11436"
                           yFract="0.49215343"
                           z3="2.21349"
                           zFract="0.51522763"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57027"
                           xFract="0.99743841"
                           y3="4.27235"
                           yFract="0.99446248"
                           z3="4.26986"
                           zFract="0.99388289"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.47428"
                           xFract="0.75349966"
                           y3="2.09175"
                           yFract="0.48689056"
                           z3="2.14858"
                           zFract="0.50011872"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.28837"
                           xFract="0.49909571"
                           y3="4.25638"
                           yFract="0.99074519"
                           z3="0.12343"
                           zFract="0.02873044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.08518"
                           xFract="0.1262971"
                           y3="1.02545"
                           yFract="0.23869101"
                           z3="3.22725"
                           zFract="0.75119759"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24313"
                           xFract="0.37744697"
                           y3="1.10642"
                           yFract="0.25753816"
                           z3="1.04344"
                           zFract="0.24287849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.05197"
                           xFract="0.122432"
                           y3="3.2176"
                           yFract="0.74895139"
                           z3="1.08347"
                           zFract="0.25219616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.26624"
                           xFract="0.38013659"
                           y3="3.22766"
                           yFract="0.75129303"
                           z3="3.19904"
                           zFract="0.74463124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.32352"
                           xFract="0.61957013"
                           y3="1.08745"
                           yFract="0.25312257"
                           z3="3.2385"
                           zFract="0.75381622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5437"
                           xFract="0.87796255"
                           y3="1.05263"
                           yFract="0.24501762"
                           z3="1.06043"
                           zFract="0.24683321"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.31747"
                           xFract="0.61886601"
                           y3="3.28281"
                           yFract="0.76413013"
                           z3="1.07634"
                           zFract="0.25053653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.5144"
                           xFract="0.87455251"
                           y3="3.22872"
                           yFract="0.75153976"
                           z3="3.20948"
                           zFract="0.74706132"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.24302"
                           xFract="0.26105062"
                           y3="2.10913"
                           yFract="0.49093605"
                           z3="2.22308"
                           zFract="0.51745986"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56706"
                           xFract="0.99706482"
                           y3="4.26851"
                           yFract="0.99356866"
                           z3="4.26587"
                           zFract="0.99295415"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.47827"
                           xFract="0.75396403"
                           y3="2.0836"
                           yFract="0.48499351"
                           z3="2.14823"
                           zFract="0.50003725"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.28574"
                           xFract="0.49878962"
                           y3="4.25169"
                           yFract="0.98965351"
                           z3="0.1402"
                           zFract="0.03263395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.08691"
                           xFract="0.12649844"
                           y3="1.01851"
                           yFract="0.23707561"
                           z3="3.22791"
                           zFract="0.75135122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24599"
                           xFract="0.37777982"
                           y3="1.11124"
                           yFract="0.2586601"
                           z3="1.03928"
                           zFract="0.24191018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04904"
                           xFract="0.12209099"
                           y3="3.21669"
                           yFract="0.74873957"
                           z3="1.08509"
                           zFract="0.25257324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.27289"
                           xFract="0.38091054"
                           y3="3.22869"
                           yFract="0.75153278"
                           z3="3.19606"
                           zFract="0.74393759"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.3167"
                           xFract="0.6187764"
                           y3="1.08922"
                           yFract="0.25353457"
                           z3="3.24104"
                           zFract="0.75440745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54737"
                           xFract="0.87838968"
                           y3="1.04954"
                           yFract="0.24429837"
                           z3="1.05847"
                           zFract="0.24637698"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.3109"
                           xFract="0.61810137"
                           y3="3.29054"
                           yFract="0.76592942"
                           z3="1.07766"
                           zFract="0.25084378"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51366"
                           xFract="0.87446639"
                           y3="3.22945"
                           yFract="0.75170968"
                           z3="3.20746"
                           zFract="0.74659113"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.25432"
                           xFract="0.26236575"
                           y3="2.10398"
                           yFract="0.4897373"
                           z3="2.23215"
                           zFract="0.51957106"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56406"
                           xFract="0.99671567"
                           y3="4.26473"
                           yFract="0.9926888"
                           z3="4.26204"
                           zFract="0.99206265"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48186"
                           xFract="0.75438185"
                           y3="2.07593"
                           yFract="0.48320819"
                           z3="2.14774"
                           zFract="0.49992319"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.28237"
                           xFract="0.4983974"
                           y3="4.24791"
                           yFract="0.98877365"
                           z3="0.15527"
                           zFract="0.03614175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.0887"
                           xFract="0.12670677"
                           y3="1.01154"
                           yFract="0.23545322"
                           z3="3.22856"
                           zFract="0.75150252"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24881"
                           xFract="0.37810803"
                           y3="1.11617"
                           yFract="0.25980764"
                           z3="1.03517"
                           zFract="0.24095351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04617"
                           xFract="0.12175697"
                           y3="3.21569"
                           yFract="0.74850681"
                           z3="1.08681"
                           zFract="0.2529736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.27969"
                           xFract="0.38170195"
                           y3="3.22981"
                           yFract="0.75179348"
                           z3="3.19319"
                           zFract="0.74326955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.3098"
                           xFract="0.61797335"
                           y3="1.09096"
                           yFract="0.25393959"
                           z3="3.24364"
                           zFract="0.75501265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55106"
                           xFract="0.87881914"
                           y3="1.04642"
                           yFract="0.24357214"
                           z3="1.0565"
                           zFract="0.24591843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.30469"
                           xFract="0.61737863"
                           y3="3.29793"
                           yFract="0.76764957"
                           z3="1.07938"
                           zFract="0.25124414"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51286"
                           xFract="0.87437328"
                           y3="3.23008"
                           yFract="0.75185633"
                           z3="3.20533"
                           zFract="0.74609534"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.26484"
                           xFract="0.26359011"
                           y3="2.09892"
                           yFract="0.4885595"
                           z3="2.2407"
                           zFract="0.52156122"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56129"
                           xFract="0.99639328"
                           y3="4.26098"
                           yFract="0.99181592"
                           z3="4.25838"
                           zFract="0.99121073"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48501"
                           xFract="0.75474846"
                           y3="2.06877"
                           yFract="0.48154158"
                           z3="2.14711"
                           zFract="0.49977655"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.27813"
                           xFract="0.49790394"
                           y3="4.24517"
                           yFract="0.98813587"
                           z3="0.16842"
                           zFract="0.03920263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.09058"
                           xFract="0.12692557"
                           y3="1.00452"
                           yFract="0.2338192"
                           z3="3.22918"
                           zFract="0.75164684"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25157"
                           xFract="0.37842925"
                           y3="1.12123"
                           yFract="0.26098545"
                           z3="1.03112"
                           zFract="0.2400108"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04336"
                           xFract="0.12142994"
                           y3="3.21458"
                           yFract="0.74824844"
                           z3="1.08864"
                           zFract="0.25339957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.28668"
                           xFract="0.38251547"
                           y3="3.23103"
                           yFract="0.75207745"
                           z3="3.19043"
                           zFract="0.74262711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.3028"
                           xFract="0.61715867"
                           y3="1.09267"
                           yFract="0.25433762"
                           z3="3.24633"
                           zFract="0.75563879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55479"
                           xFract="0.87925325"
                           y3="1.04326"
                           yFract="0.2428366"
                           z3="1.05452"
                           zFract="0.24545755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.29887"
                           xFract="0.61670128"
                           y3="3.30495"
                           yFract="0.7692836"
                           z3="1.08154"
                           zFract="0.25174692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51196"
                           xFract="0.87426854"
                           y3="3.23062"
                           yFract="0.75198202"
                           z3="3.20309"
                           zFract="0.74557394"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.27453"
                           xFract="0.26471787"
                           y3="2.0939"
                           yFract="0.48739101"
                           z3="2.24869"
                           zFract="0.52342103"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55877"
                           xFract="0.9961"
                           y3="4.25728"
                           yFract="0.99095468"
                           z3="4.25492"
                           zFract="0.99040535"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48771"
                           xFract="0.75506269"
                           y3="2.06212"
                           yFract="0.47999367"
                           z3="2.14634"
                           zFract="0.49959732"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.27288"
                           xFract="0.49729292"
                           y3="4.24357"
                           yFract="0.98776344"
                           z3="0.17948"
                           zFract="0.04177704"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.09254"
                           xFract="0.12715368"
                           y3="0.99742"
                           yFract="0.23216655"
                           z3="3.22977"
                           zFract="0.75178417"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25429"
                           xFract="0.37874581"
                           y3="1.12646"
                           yFract="0.26220282"
                           z3="1.02712"
                           zFract="0.23907973"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.04059"
                           xFract="0.12110755"
                           y3="3.21336"
                           yFract="0.74796446"
                           z3="1.09059"
                           zFract="0.25385346"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.29389"
                           xFract="0.3833546"
                           y3="3.23237"
                           yFract="0.75238936"
                           z3="3.18777"
                           zFract="0.74200795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.29567"
                           xFract="0.61632885"
                           y3="1.09435"
                           yFract="0.25472867"
                           z3="3.24912"
                           zFract="0.75628821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55857"
                           xFract="0.87969318"
                           y3="1.04006"
                           yFract="0.24209174"
                           z3="1.05252"
                           zFract="0.24499202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.29348"
                           xFract="0.61607397"
                           y3="3.31159"
                           yFract="0.77082917"
                           z3="1.0842"
                           zFract="0.25236608"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51096"
                           xFract="0.87415216"
                           y3="3.23105"
                           yFract="0.75208211"
                           z3="3.20072"
                           zFract="0.74502228"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.28337"
                           xFract="0.2657467"
                           y3="2.08892"
                           yFract="0.48623183"
                           z3="2.25612"
                           zFract="0.52515049"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55653"
                           xFract="0.9958393"
                           y3="4.25361"
                           yFract="0.99010043"
                           z3="4.25166"
                           zFract="0.98964653"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48993"
                           xFract="0.75532106"
                           y3="2.0560"
                           yFract="0.47856914"
                           z3="2.14543"
                           zFract="0.4993855"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.26651"
                           xFract="0.49655156"
                           y3="4.24319"
                           yFract="0.98767499"
                           z3="0.18829"
                           zFract="0.04382772"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.09461"
                           xFract="0.12739459"
                           y3="0.99023"
                           yFract="0.23049296"
                           z3="3.23033"
                           zFract="0.75191452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25695"
                           xFract="0.37905539"
                           y3="1.1319"
                           yFract="0.26346907"
                           z3="1.02318"
                           zFract="0.23816263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03787"
                           xFract="0.12079099"
                           y3="3.21202"
                           yFract="0.74765255"
                           z3="1.09269"
                           zFract="0.25434227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.30136"
                           xFract="0.38422398"
                           y3="3.23383"
                           yFract="0.7527292"
                           z3="3.1852"
                           zFract="0.74140974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.28839"
                           xFract="0.61548158"
                           y3="1.09602"
                           yFract="0.25511739"
                           z3="3.25201"
                           zFract="0.75696091"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56242"
                           xFract="0.88014125"
                           y3="1.03681"
                           yFract="0.24133525"
                           z3="1.0505"
                           zFract="0.24452183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.28852"
                           xFract="0.61549671"
                           y3="3.31784"
                           yFract="0.77228397"
                           z3="1.08739"
                           zFract="0.25310861"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50985"
                           xFract="0.87402297"
                           y3="3.23137"
                           yFract="0.7521566"
                           z3="3.19819"
                           zFract="0.74443338"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.29133"
                           xFract="0.26667311"
                           y3="2.08395"
                           yFract="0.48507498"
                           z3="2.26299"
                           zFract="0.5267496"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55458"
                           xFract="0.99561235"
                           y3="4.24995"
                           yFract="0.9892485"
                           z3="4.2486"
                           zFract="0.98893426"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49165"
                           xFract="0.75552124"
                           y3="2.05041"
                           yFract="0.47726797"
                           z3="2.1444"
                           zFract="0.49914575"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.25893"
                           xFract="0.49566937"
                           y3="4.24409"
                           yFract="0.98788448"
                           z3="0.19471"
                           zFract="0.04532208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.09679"
                           xFract="0.12764831"
                           y3="0.98291"
                           yFract="0.2287891"
                           z3="3.23087"
                           zFract="0.75204021"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25955"
                           xFract="0.37935799"
                           y3="1.13759"
                           yFract="0.26479352"
                           z3="1.01928"
                           zFract="0.23725484"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03519"
                           xFract="0.12047908"
                           y3="3.21055"
                           yFract="0.74731038"
                           z3="1.09494"
                           zFract="0.254866"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.30911"
                           xFract="0.38512595"
                           y3="3.23543"
                           yFract="0.75310163"
                           z3="3.18273"
                           zFract="0.7408348"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.28092"
                           xFract="0.61461219"
                           y3="1.09768"
                           yFract="0.25550378"
                           z3="3.25501"
                           zFract="0.75765921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56633"
                           xFract="0.88059631"
                           y3="1.03349"
                           yFract="0.24056246"
                           z3="1.04845"
                           zFract="0.24404466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2840"
                           xFract="0.61497065"
                           y3="3.3237"
                           yFract="0.77364798"
                           z3="1.09115"
                           zFract="0.25398381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50862"
                           xFract="0.87387982"
                           y3="3.23157"
                           yFract="0.75220315"
                           z3="3.19549"
                           zFract="0.74380491"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.2984"
                           xFract="0.26749594"
                           y3="2.07899"
                           yFract="0.48392045"
                           z3="2.26931"
                           zFract="0.52822069"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55294"
                           xFract="0.99542148"
                           y3="4.24628"
                           yFract="0.98839424"
                           z3="4.24577"
                           zFract="0.98827553"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49285"
                           xFract="0.7556609"
                           y3="2.04536"
                           yFract="0.4760925"
                           z3="2.14324"
                           zFract="0.49887574"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.2501"
                           xFract="0.49464171"
                           y3="4.24627"
                           yFract="0.98839192"
                           z3="0.19863"
                           zFract="0.04623453"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.09912"
                           xFract="0.12791948"
                           y3="0.97544"
                           yFract="0.22705033"
                           z3="3.23137"
                           zFract="0.7521566"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26209"
                           xFract="0.3796536"
                           y3="1.14358"
                           yFract="0.26618779"
                           z3="1.01543"
                           zFract="0.23635869"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.03253"
                           xFract="0.1201695"
                           y3="3.20892"
                           yFract="0.74693097"
                           z3="1.09735"
                           zFract="0.25542697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.31719"
                           xFract="0.38606633"
                           y3="3.23717"
                           yFract="0.75350664"
                           z3="3.18034"
                           zFract="0.74027849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.27324"
                           xFract="0.61371837"
                           y3="1.09935"
                           yFract="0.2558925"
                           z3="3.25815"
                           zFract="0.7583901"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57033"
                           xFract="0.88106185"
                           y3="1.03009"
                           yFract="0.23977105"
                           z3="1.04636"
                           zFract="0.24355817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27992"
                           xFract="0.61449581"
                           y3="3.32919"
                           yFract="0.77492587"
                           z3="1.09552"
                           zFract="0.255001"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50725"
                           xFract="0.87372037"
                           y3="3.23164"
                           yFract="0.75221944"
                           z3="3.19259"
                           zFract="0.74312989"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.30454"
                           xFract="0.26821054"
                           y3="2.07401"
                           yFract="0.48276127"
                           z3="2.27509"
                           zFract="0.52956608"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55165"
                           xFract="0.99527135"
                           y3="4.2426"
                           yFract="0.98753766"
                           z3="4.24315"
                           zFract="0.98766568"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49352"
                           xFract="0.75573888"
                           y3="2.04085"
                           yFract="0.47504272"
                           z3="2.14196"
                           zFract="0.4985778"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.24003"
                           xFract="0.49346972"
                           y3="4.24972"
                           yFract="0.98919496"
                           z3="0.19998"
                           zFract="0.04654876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.10159"
                           xFract="0.12820695"
                           y3="0.96777"
                           yFract="0.22526501"
                           z3="3.23184"
                           zFract="0.752266"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26457"
                           xFract="0.37994223"
                           y3="1.14991"
                           yFract="0.26766121"
                           z3="1.01162"
                           zFract="0.23547184"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02989"
                           xFract="0.11986225"
                           y3="3.20714"
                           yFract="0.74651665"
                           z3="1.09996"
                           zFract="0.25603449"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.32562"
                           xFract="0.38704745"
                           y3="3.23905"
                           yFract="0.75394425"
                           z3="3.17801"
                           zFract="0.73973614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.26532"
                           xFract="0.61279661"
                           y3="1.10103"
                           yFract="0.25628355"
                           z3="3.26142"
                           zFract="0.75915125"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57443"
                           xFract="0.88153902"
                           y3="1.0266"
                           yFract="0.2389587"
                           z3="1.04424"
                           zFract="0.24306471"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27626"
                           xFract="0.61406985"
                           y3="3.33433"
                           yFract="0.77612229"
                           z3="1.10051"
                           zFract="0.25616251"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50572"
                           xFract="0.87354231"
                           y3="3.23156"
                           yFract="0.75220082"
                           z3="3.18948"
                           zFract="0.74240598"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.30976"
                           xFract="0.26881806"
                           y3="2.06902"
                           yFract="0.48159977"
                           z3="2.28034"
                           zFract="0.53078811"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55072"
                           xFract="0.99516311"
                           y3="4.23886"
                           yFract="0.98666711"
                           z3="4.24076"
                           zFract="0.98710937"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49363"
                           xFract="0.75575168"
                           y3="2.03686"
                           yFract="0.47411398"
                           z3="2.14055"
                           zFract="0.4982496"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.22875"
                           xFract="0.49215692"
                           y3="4.25437"
                           yFract="0.99027733"
                           z3="0.19868"
                           zFract="0.04624617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.10424"
                           xFract="0.12851537"
                           y3="0.95989"
                           yFract="0.2234308"
                           z3="3.23227"
                           zFract="0.75236609"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26696"
                           xFract="0.38022039"
                           y3="1.15665"
                           yFract="0.26923006"
                           z3="1.00786"
                           zFract="0.23459664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02726"
                           xFract="0.11955616"
                           y3="3.20518"
                           yFract="0.74606043"
                           z3="1.10277"
                           zFract="0.25668857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.33444"
                           xFract="0.38807395"
                           y3="3.24107"
                           yFract="0.75441444"
                           z3="3.17573"
                           zFract="0.73920543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.25712"
                           xFract="0.61184226"
                           y3="1.10274"
                           yFract="0.25668158"
                           z3="3.26483"
                           zFract="0.75994498"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57863"
                           xFract="0.88202783"
                           y3="1.02302"
                           yFract="0.23812539"
                           z3="1.04208"
                           zFract="0.24256193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27301"
                           xFract="0.6136916"
                           y3="3.33915"
                           yFract="0.77724423"
                           z3="1.10615"
                           zFract="0.25747532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50403"
                           xFract="0.87334562"
                           y3="3.23134"
                           yFract="0.75214961"
                           z3="3.18612"
                           zFract="0.74162388"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31402"
                           xFract="0.26931385"
                           y3="2.06402"
                           yFract="0.48043593"
                           z3="2.28506"
                           zFract="0.53188677"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55016"
                           xFract="0.99509794"
                           y3="4.23505"
                           yFract="0.98578027"
                           z3="4.23861"
                           zFract="0.98660892"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49315"
                           xFract="0.75569582"
                           y3="2.03341"
                           yFract="0.47331093"
                           z3="2.13903"
                           zFract="0.49789579"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.21637"
                           xFract="0.49071609"
                           y3="4.26013"
                           yFract="0.99161807"
                           z3="0.19471"
                           zFract="0.04532208"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.10708"
                           xFract="0.1288459"
                           y3="0.95177"
                           yFract="0.22154073"
                           z3="3.23266"
                           zFract="0.75245686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26927"
                           xFract="0.38048923"
                           y3="1.16384"
                           yFract="0.27090365"
                           z3="1.00414"
                           zFract="0.23373075"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02464"
                           xFract="0.11925124"
                           y3="3.20304"
                           yFract="0.7455623"
                           z3="1.1058"
                           zFract="0.25739385"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.34368"
                           xFract="0.38914933"
                           y3="3.24325"
                           yFract="0.75492187"
                           z3="3.17348"
                           zFract="0.73868171"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.24862"
                           xFract="0.610853"
                           y3="1.10448"
                           yFract="0.2570866"
                           z3="3.2684"
                           zFract="0.76077596"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58296"
                           xFract="0.88253177"
                           y3="1.01933"
                           yFract="0.23726648"
                           z3="1.03988"
                           zFract="0.24204984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27014"
                           xFract="0.61335758"
                           y3="3.34368"
                           yFract="0.77829867"
                           z3="1.11245"
                           zFract="0.25894175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50216"
                           xFract="0.87312798"
                           y3="3.23095"
                           yFract="0.75205883"
                           z3="3.18251"
                           zFract="0.7407836"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31732"
                           xFract="0.26969792"
                           y3="2.05904"
                           yFract="0.47927675"
                           z3="2.28927"
                           zFract="0.53286672"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55002"
                           xFract="0.99508164"
                           y3="4.23112"
                           yFract="0.98486549"
                           z3="4.23668"
                           zFract="0.98615968"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49205"
                           xFract="0.7555678"
                           y3="2.03048"
                           yFract="0.47262892"
                           z3="2.13738"
                           zFract="0.49751173"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.20302"
                           xFract="0.48916237"
                           y3="4.26687"
                           yFract="0.99318692"
                           z3="0.18808"
                           zFract="0.04377883"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.11012"
                           xFract="0.1291997"
                           y3="0.94337"
                           yFract="0.21958549"
                           z3="3.23301"
                           zFract="0.75253833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27148"
                           xFract="0.38074644"
                           y3="1.17152"
                           yFract="0.2726913"
                           z3="1.00049"
                           zFract="0.23288115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.02201"
                           xFract="0.11894515"
                           y3="3.20069"
                           yFract="0.7450153"
                           z3="1.10907"
                           zFract="0.258155"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.35335"
                           xFract="0.39027476"
                           y3="3.24556"
                           yFract="0.75545956"
                           z3="3.17123"
                           zFract="0.73815798"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.23979"
                           xFract="0.60982534"
                           y3="1.10627"
                           yFract="0.25750325"
                           z3="3.27213"
                           zFract="0.76164418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58741"
                           xFract="0.88304968"
                           y3="1.01554"
                           yFract="0.23638429"
                           z3="1.03765"
                           zFract="0.24153077"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26762"
                           xFract="0.61306429"
                           y3="3.34795"
                           yFract="0.77929258"
                           z3="1.1194"
                           zFract="0.26055948"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.5001"
                           xFract="0.87288823"
                           y3="3.2304"
                           yFract="0.75193081"
                           z3="3.17861"
                           zFract="0.7398758"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31965"
                           xFract="0.26996909"
                           y3="2.05409"
                           yFract="0.47812455"
                           z3="2.29297"
                           zFract="0.53372796"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5503"
                           xFract="0.99511423"
                           y3="4.22706"
                           yFract="0.98392046"
                           z3="4.23499"
                           zFract="0.9857663"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49032"
                           xFract="0.75536645"
                           y3="2.02808"
                           yFract="0.47207028"
                           z3="2.13561"
                           zFract="0.49709973"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.18891"
                           xFract="0.4875202"
                           y3="4.27443"
                           yFract="0.99494664"
                           z3="0.1788"
                           zFract="0.04161876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.11338"
                           xFract="0.12957911"
                           y3="0.93469"
                           yFract="0.21756507"
                           z3="3.23331"
                           zFract="0.75260816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27357"
                           xFract="0.38098968"
                           y3="1.17976"
                           yFract="0.2746093"
                           z3="0.9969"
                           zFract="0.23204551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01939"
                           xFract="0.11864022"
                           y3="3.19813"
                           yFract="0.74441942"
                           z3="1.11259"
                           zFract="0.25897434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.36346"
                           xFract="0.3914514"
                           y3="3.24799"
                           yFract="0.75602518"
                           z3="3.16897"
                           zFract="0.73763193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.23064"
                           xFract="0.60876043"
                           y3="1.10812"
                           yFract="0.25793387"
                           z3="3.27601"
                           zFract="0.76254732"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59198"
                           xFract="0.88358155"
                           y3="1.01163"
                           yFract="0.23547417"
                           z3="1.03538"
                           zFract="0.24100239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2654"
                           xFract="0.61280592"
                           y3="3.3520"
                           yFract="0.78023529"
                           z3="1.12701"
                           zFract="0.26233084"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49783"
                           xFract="0.87262404"
                           y3="3.22967"
                           yFract="0.75176089"
                           z3="3.17442"
                           zFract="0.73890051"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.32098"
                           xFract="0.27012388"
                           y3="2.04924"
                           yFract="0.47699563"
                           z3="2.29619"
                           zFract="0.53447747"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55103"
                           xFract="0.99519919"
                           y3="4.22282"
                           yFract="0.98293353"
                           z3="4.23355"
                           zFract="0.98543112"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48793"
                           xFract="0.7550883"
                           y3="2.02619"
                           yFract="0.47163035"
                           z3="2.13372"
                           zFract="0.4966598"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.17424"
                           xFract="0.48581285"
                           y3="4.28266"
                           yFract="0.99686231"
                           z3="0.16695"
                           zFract="0.03886047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.11687"
                           xFract="0.12998529"
                           y3="0.92573"
                           yFract="0.21547948"
                           z3="3.23356"
                           zFract="0.75266636"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27554"
                           xFract="0.38121896"
                           y3="1.18857"
                           yFract="0.27665998"
                           z3="0.9934"
                           zFract="0.23123083"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01677"
                           xFract="0.1183353"
                           y3="3.19534"
                           yFract="0.74377"
                           z3="1.11638"
                           zFract="0.25985653"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.3740"
                           xFract="0.39267808"
                           y3="3.25053"
                           yFract="0.75661641"
                           z3="3.16667"
                           zFract="0.73709656"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.22115"
                           xFract="0.60765595"
                           y3="1.11004"
                           yFract="0.25838078"
                           z3="3.28005"
                           zFract="0.7634877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59666"
                           xFract="0.88412622"
                           y3="1.00762"
                           yFract="0.23454078"
                           z3="1.03309"
                           zFract="0.24046935"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26346"
                           xFract="0.61258014"
                           y3="3.35587"
                           yFract="0.7811361"
                           z3="1.13526"
                           zFract="0.26425117"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49536"
                           xFract="0.87233657"
                           y3="3.22876"
                           yFract="0.75154907"
                           z3="3.16992"
                           zFract="0.73785306"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.32131"
                           xFract="0.27016229"
                           y3="2.04452"
                           yFract="0.47589697"
                           z3="2.29894"
                           zFract="0.53511758"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55222"
                           xFract="0.99533769"
                           y3="4.21837"
                           yFract="0.98189771"
                           z3="4.23234"
                           zFract="0.98514947"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48485"
                           xFract="0.75472984"
                           y3="2.02481"
                           yFract="0.47130913"
                           z3="2.1317"
                           zFract="0.49618961"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15926"
                           xFract="0.48406943"
                           y3="4.29138"
                           yFract="0.99889204"
                           z3="0.15265"
                           zFract="0.0355319"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.1206"
                           xFract="0.1304194"
                           y3="0.91647"
                           yFract="0.21332406"
                           z3="3.23375"
                           zFract="0.75271058"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27736"
                           xFract="0.38143078"
                           y3="1.19799"
                           yFract="0.27885265"
                           z3="0.9900"
                           zFract="0.23043942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01415"
                           xFract="0.11803037"
                           y3="3.19232"
                           yFract="0.74306704"
                           z3="1.12043"
                           zFract="0.26079923"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.38495"
                           xFract="0.39395248"
                           y3="3.25314"
                           yFract="0.75722393"
                           z3="3.16429"
                           zFract="0.73654258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.21134"
                           xFract="0.60651423"
                           y3="1.11204"
                           yFract="0.25884632"
                           z3="3.28422"
                           zFract="0.76445834"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60145"
                           xFract="0.8846837"
                           y3="1.00351"
                           yFract="0.2335841"
                           z3="1.03079"
                           zFract="0.23993399"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26177"
                           xFract="0.61238345"
                           y3="3.35958"
                           yFract="0.78199966"
                           z3="1.1441"
                           zFract="0.26630883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49268"
                           xFract="0.87202466"
                           y3="3.22766"
                           yFract="0.75129303"
                           z3="3.16512"
                           zFract="0.73673578"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.32065"
                           xFract="0.27008547"
                           y3="2.04001"
                           yFract="0.47484719"
                           z3="2.30121"
                           zFract="0.53564596"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55388"
                           xFract="0.99553088"
                           y3="4.21367"
                           yFract="0.98080371"
                           z3="4.23136"
                           zFract="0.98492136"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48108"
                           xFract="0.75429107"
                           y3="2.02393"
                           yFract="0.4711043"
                           z3="2.12956"
                           zFract="0.49569149"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14426"
                           xFract="0.48232367"
                           y3="0.00431"
                           yFract="0.00100323"
                           z3="0.13606"
                           zFract="0.03167029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.12456"
                           xFract="0.13088028"
                           y3="0.90694"
                           yFract="0.21110579"
                           z3="3.23388"
                           zFract="0.75274084"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27902"
                           xFract="0.38162397"
                           y3="1.2080"
                           yFract="0.28118265"
                           z3="0.98672"
                           zFract="0.22967594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.01155"
                           xFract="0.11772778"
                           y3="3.18907"
                           yFract="0.74231055"
                           z3="1.12476"
                           zFract="0.26180711"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.39626"
                           xFract="0.39526878"
                           y3="3.25579"
                           yFract="0.75784077"
                           z3="3.16182"
                           zFract="0.73596764"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.20123"
                           xFract="0.60533759"
                           y3="1.11413"
                           yFract="0.2593328"
                           z3="3.28851"
                           zFract="0.76545691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60633"
                           xFract="0.88525165"
                           y3="0.99933"
                           yFract="0.23261114"
                           z3="1.02849"
                           zFract="0.23939863"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26027"
                           xFract="0.61220887"
                           y3="3.36317"
                           yFract="0.7828353"
                           z3="1.15351"
                           zFract="0.26849917"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48979"
                           xFract="0.87168832"
                           y3="3.22637"
                           yFract="0.75099276"
                           z3="3.16002"
                           zFract="0.73554866"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31901"
                           xFract="0.26989461"
                           y3="2.03579"
                           yFract="0.47386492"
                           z3="2.30304"
                           zFract="0.53607192"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55602"
                           xFract="0.99577994"
                           y3="4.20868"
                           yFract="0.9796422"
                           z3="4.23061"
                           zFract="0.98474678"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.47663"
                           xFract="0.75377316"
                           y3="2.02352"
                           yFract="0.47100886"
                           z3="2.1273"
                           zFract="0.49516543"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12951"
                           xFract="0.48060702"
                           y3="0.01356"
                           yFract="0.00315632"
                           z3="0.11744"
                           zFract="0.02733617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.12874"
                           xFract="0.13136676"
                           y3="0.89718"
                           yFract="0.20883398"
                           z3="3.23393"
                           zFract="0.75275248"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28051"
                           xFract="0.38179738"
                           y3="1.2186"
                           yFract="0.28364998"
                           z3="0.98358"
                           zFract="0.22894506"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00898"
                           xFract="0.11742867"
                           y3="3.18559"
                           yFract="0.74150052"
                           z3="1.12936"
                           zFract="0.26287784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.40787"
                           xFract="0.39661999"
                           y3="3.25842"
                           yFract="0.75845294"
                           z3="3.1592"
                           zFract="0.73535779"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.19088"
                           xFract="0.60413302"
                           y3="1.11632"
                           yFract="0.25984256"
                           z3="3.29287"
                           zFract="0.76647177"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61125"
                           xFract="0.88582426"
                           y3="0.99509"
                           yFract="0.2316242"
                           z3="1.02621"
                           zFract="0.23886792"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25896"
                           xFract="0.61205641"
                           y3="3.36665"
                           yFract="0.78364533"
                           z3="1.16342"
                           zFract="0.27080589"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4867"
                           xFract="0.87132869"
                           y3="3.2249"
                           yFract="0.75065059"
                           z3="3.15463"
                           zFract="0.73429405"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.3164"
                           xFract="0.26959084"
                           y3="2.03193"
                           yFract="0.47296644"
                           z3="2.30444"
                           zFract="0.5363978"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55861"
                           xFract="0.99608138"
                           y3="4.20339"
                           yFract="0.97841086"
                           z3="4.23007"
                           zFract="0.98462109"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4715"
                           xFract="0.75317611"
                           y3="2.02356"
                           yFract="0.47101817"
                           z3="2.12492"
                           zFract="0.49461145"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.11528"
                           xFract="0.47895088"
                           y3="0.0229"
                           yFract="0.00533037"
                           z3="0.09709"
                           zFract="0.02259936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.13314"
                           xFract="0.13187885"
                           y3="0.88722"
                           yFract="0.20651562"
                           z3="3.23392"
                           zFract="0.75275015"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28182"
                           xFract="0.38194985"
                           y3="1.22974"
                           yFract="0.286243"
                           z3="0.9806"
                           zFract="0.22825141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00644"
                           xFract="0.11713306"
                           y3="3.18188"
                           yFract="0.74063695"
                           z3="1.1342"
                           zFract="0.26400443"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.41968"
                           xFract="0.39799448"
                           y3="3.26099"
                           yFract="0.75905116"
                           z3="3.15641"
                           zFract="0.73470837"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.18035"
                           xFract="0.6029075"
                           y3="1.1186"
                           yFract="0.26037327"
                           z3="3.29728"
                           zFract="0.76749827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61619"
                           xFract="0.8863992"
                           y3="0.99083"
                           yFract="0.23063262"
                           z3="1.02398"
                           zFract="0.23834885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25778"
                           xFract="0.61191908"
                           y3="3.37003"
                           yFract="0.78443208"
                           z3="1.17375"
                           zFract="0.27321037"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48344"
                           xFract="0.87094928"
                           y3="3.22325"
                           yFract="0.75026653"
                           z3="3.14899"
                           zFract="0.73298124"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31287"
                           xFract="0.26918001"
                           y3="2.02854"
                           yFract="0.47217735"
                           z3="2.30542"
                           zFract="0.53662591"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56163"
                           xFract="0.99643285"
                           y3="4.19777"
                           yFract="0.97710271"
                           z3="4.22972"
                           zFract="0.98453962"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46572"
                           xFract="0.75250342"
                           y3="2.02402"
                           yFract="0.47112525"
                           z3="2.12243"
                           zFract="0.49403186"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.10184"
                           xFract="0.47738668"
                           y3="0.03225"
                           yFract="0.00750674"
                           z3="0.07542"
                           zFract="0.01755529"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.13773"
                           xFract="0.13241305"
                           y3="0.87713"
                           yFract="0.204167"
                           z3="3.23382"
                           zFract="0.75272687"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28296"
                           xFract="0.38208252"
                           y3="1.24135"
                           yFract="0.28894543"
                           z3="0.97779"
                           zFract="0.22759733"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00396"
                           xFract="0.11684442"
                           y3="3.17796"
                           yFract="0.7397245"
                           z3="1.13927"
                           zFract="0.26518456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4316"
                           xFract="0.39938177"
                           y3="3.26342"
                           yFract="0.75961678"
                           z3="3.15342"
                           zFract="0.7340124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.16973"
                           xFract="0.60167151"
                           y3="1.1210"
                           yFract="0.26093191"
                           z3="3.30168"
                           zFract="0.76852245"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62111"
                           xFract="0.8869718"
                           y3="0.98658"
                           yFract="0.22964336"
                           z3="1.02182"
                           zFract="0.23784607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25674"
                           xFract="0.61179804"
                           y3="3.37332"
                           yFract="0.78519788"
                           z3="1.18441"
                           zFract="0.27569167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48001"
                           xFract="0.87055008"
                           y3="3.22144"
                           yFract="0.74984522"
                           z3="3.14312"
                           zFract="0.7316149"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.30847"
                           xFract="0.26866792"
                           y3="2.02568"
                           yFract="0.47151164"
                           z3="2.30602"
                           zFract="0.53676557"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56506"
                           xFract="0.99683205"
                           y3="4.19181"
                           yFract="0.97571542"
                           z3="4.22955"
                           zFract="0.98450005"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45935"
                           xFract="0.75176205"
                           y3="2.02485"
                           yFract="0.47131844"
                           z3="2.11985"
                           zFract="0.49343132"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.08941"
                           xFract="0.47594003"
                           y3="0.04156"
                           yFract="0.0096738"
                           z3="0.05288"
                           zFract="0.01230872"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;s4;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.14247"
                           xFract="0.13296471"
                           y3="0.86698"
                           yFract="0.20180441"
                           z3="3.23365"
                           zFract="0.7526873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28391"
                           xFract="0.38219309"
                           y3="1.25334"
                           yFract="0.29173631"
                           z3="0.97518"
                           zFract="0.22698981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.00156"
                           xFract="0.1165651"
                           y3="3.17387"
                           yFract="0.73877249"
                           z3="1.14453"
                           zFract="0.26640892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4435"
                           xFract="0.40076674"
                           y3="3.26565"
                           yFract="0.76013585"
                           z3="3.15019"
                           zFract="0.73326056"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.1591"
                           xFract="0.60043435"
                           y3="1.1235"
                           yFract="0.26151383"
                           z3="3.30603"
                           zFract="0.76953499"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62596"
                           xFract="0.88753626"
                           y3="0.98238"
                           yFract="0.22866573"
                           z3="1.01976"
                           zFract="0.23736657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25579"
                           xFract="0.61168747"
                           y3="3.37653"
                           yFract="0.78594507"
                           z3="1.19531"
                           zFract="0.27822883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47646"
                           xFract="0.87013692"
                           y3="3.21949"
                           yFract="0.74939132"
                           z3="3.13709"
                           zFract="0.73021131"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.30326"
                           xFract="0.26806157"
                           y3="2.02345"
                           yFract="0.47099257"
                           z3="2.30626"
                           zFract="0.53682143"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56884"
                           xFract="0.99727198"
                           y3="4.18551"
                           yFract="0.97424899"
                           z3="4.22953"
                           zFract="0.98449539"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45245"
                           xFract="0.75095901"
                           y3="2.02601"
                           yFract="0.47158845"
                           z3="2.1172"
                           zFract="0.49281449"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.07818"
                           xFract="0.47463305"
                           y3="0.05083"
                           yFract="0.01183155"
                           z3="0.02999"
                           zFract="0.00698069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;s4;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.14734"
                           xFract="0.1335315"
                           y3="0.85685"
                           yFract="0.19944648"
                           z3="3.2334"
                           zFract="0.75262911"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28469"
                           xFract="0.38228387"
                           y3="1.26561"
                           yFract="0.29459236"
                           z3="0.97275"
                           zFract="0.22642419"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99926"
                           xFract="0.11629742"
                           y3="3.16961"
                           yFract="0.7377809"
                           z3="1.14995"
                           zFract="0.26767052"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45526"
                           xFract="0.40213541"
                           y3="3.2676"
                           yFract="0.76058975"
                           z3="3.14669"
                           zFract="0.73244588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.14859"
                           xFract="0.59921116"
                           y3="1.12611"
                           yFract="0.26212135"
                           z3="3.31025"
                           zFract="0.77051726"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63069"
                           xFract="0.88808676"
                           y3="0.97826"
                           yFract="0.22770673"
                           z3="1.01781"
                           zFract="0.23691267"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25493"
                           xFract="0.61158738"
                           y3="3.37964"
                           yFract="0.78666897"
                           z3="1.20634"
                           zFract="0.28079625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47281"
                           xFract="0.86971212"
                           y3="3.21741"
                           yFract="0.74890717"
                           z3="3.13093"
                           zFract="0.72877747"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.29733"
                           xFract="0.26737141"
                           y3="2.02189"
                           yFract="0.47062945"
                           z3="2.30617"
                           zFract="0.53680048"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57292"
                           xFract="0.99774683"
                           y3="4.17887"
                           yFract="0.97270341"
                           z3="4.22964"
                           zFract="0.984521"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44509"
                           xFract="0.75010243"
                           y3="2.02743"
                           yFract="0.47191898"
                           z3="2.11449"
                           zFract="0.49218369"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.06829"
                           xFract="0.47348201"
                           y3="0.06009"
                           yFract="0.01398697"
                           z3="0.00731"
                           zFract="0.00170153"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;s4;;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.15229"
                           xFract="0.1341076"
                           y3="0.84681"
                           yFract="0.1971095"
                           z3="3.23307"
                           zFract="0.7525523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2853"
                           xFract="0.38235486"
                           y3="1.27806"
                           yFract="0.29749031"
                           z3="0.97052"
                           zFract="0.22590512"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99707"
                           xFract="0.11604254"
                           y3="3.16523"
                           yFract="0.73676138"
                           z3="1.15549"
                           zFract="0.26896005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46676"
                           xFract="0.40347382"
                           y3="3.26921"
                           yFract="0.7609645"
                           z3="3.14291"
                           zFract="0.73156602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.13829"
                           xFract="0.59801241"
                           y3="1.12884"
                           yFract="0.2627568"
                           z3="3.31429"
                           zFract="0.77145764"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63527"
                           xFract="0.88861979"
                           y3="0.97428"
                           yFract="0.22678032"
                           z3="1.0160"
                           zFract="0.23649136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25414"
                           xFract="0.61149544"
                           y3="3.38266"
                           yFract="0.78737193"
                           z3="1.21738"
                           zFract="0.283366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4691"
                           xFract="0.86928034"
                           y3="3.21523"
                           yFract="0.74839973"
                           z3="3.1247"
                           zFract="0.72732733"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.29076"
                           xFract="0.26660677"
                           y3="2.02107"
                           yFract="0.47043858"
                           z3="2.30579"
                           zFract="0.53671203"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57723"
                           xFract="0.99824844"
                           y3="4.17192"
                           yFract="0.97108568"
                           z3="4.22984"
                           zFract="0.98456755"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43735"
                           xFract="0.74920162"
                           y3="2.02905"
                           yFract="0.47229607"
                           z3="2.11174"
                           zFract="0.49154358"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.05982"
                           xFract="0.47249625"
                           y3="0.06937"
                           yFract="0.01614705"
                           z3="4.28155"
                           zFract="0.99660394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;s4;;s1s2s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.1573"
                           xFract="0.13469068"
                           y3="0.83693"
                           yFract="0.19480976"
                           z3="3.23266"
                           zFract="0.75245686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28575"
                           xFract="0.38240723"
                           y3="1.29056"
                           yFract="0.3003999"
                           z3="0.96849"
                           zFract="0.2254326"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99501"
                           xFract="0.11580279"
                           y3="3.16075"
                           yFract="0.73571858"
                           z3="1.1611"
                           zFract="0.27026587"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47789"
                           xFract="0.40476917"
                           y3="3.27041"
                           yFract="0.76124382"
                           z3="3.13882"
                           zFract="0.730614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.1283"
                           xFract="0.59684974"
                           y3="1.1317"
                           yFract="0.26342252"
                           z3="3.3181"
                           zFract="0.77234448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63965"
                           xFract="0.88912955"
                           y3="0.97045"
                           yFract="0.22588882"
                           z3="1.01435"
                           zFract="0.2361073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25341"
                           xFract="0.61141048"
                           y3="3.38558"
                           yFract="0.78805161"
                           z3="1.22836"
                           zFract="0.28592178"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46536"
                           xFract="0.86884507"
                           y3="3.21298"
                           yFract="0.74787601"
                           z3="3.11846"
                           zFract="0.72587486"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.28364"
                           xFract="0.26577812"
                           y3="2.0210"
                           yFract="0.47042229"
                           z3="2.30516"
                           zFract="0.53656539"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58169"
                           xFract="0.99876751"
                           y3="4.16468"
                           yFract="0.96940045"
                           z3="4.23012"
                           zFract="0.98463273"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42934"
                           xFract="0.74826938"
                           y3="2.0308"
                           yFract="0.47270341"
                           z3="2.10897"
                           zFract="0.49089881"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.05277"
                           xFract="0.47167574"
                           y3="0.07874"
                           yFract="0.01832808"
                           z3="4.26094"
                           zFract="0.99180661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;s4;;s1s2s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.16231"
                           xFract="0.13527376"
                           y3="0.82728"
                           yFract="0.19256356"
                           z3="3.23218"
                           zFract="0.75234514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28606"
                           xFract="0.38244331"
                           y3="1.30303"
                           yFract="0.3033025"
                           z3="0.96664"
                           zFract="0.22500198"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99308"
                           xFract="0.11557817"
                           y3="3.15621"
                           yFract="0.73466182"
                           z3="1.16675"
                           zFract="0.271581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.48856"
                           xFract="0.40601098"
                           y3="3.27115"
                           yFract="0.76141607"
                           z3="3.13442"
                           zFract="0.72958983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.11873"
                           xFract="0.59573595"
                           y3="1.13468"
                           yFract="0.26411616"
                           z3="3.32163"
                           zFract="0.77316615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6438"
                           xFract="0.88961255"
                           y3="0.96681"
                           yFract="0.22504155"
                           z3="1.01287"
                           zFract="0.2357628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25274"
                           xFract="0.6113325"
                           y3="3.3884"
                           yFract="0.78870801"
                           z3="1.23917"
                           zFract="0.288438"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46164"
                           xFract="0.86841212"
                           y3="3.21067"
                           yFract="0.74733832"
                           z3="3.11226"
                           zFract="0.72443171"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.27606"
                           xFract="0.26489593"
                           y3="2.02169"
                           yFract="0.4705829"
                           z3="2.3043"
                           zFract="0.53636521"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58625"
                           xFract="0.99929822"
                           y3="4.15717"
                           yFract="0.96765237"
                           z3="4.23045"
                           zFract="0.98470954"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42115"
                           xFract="0.7473162"
                           y3="2.03263"
                           yFract="0.47312937"
                           z3="2.10621"
                           zFract="0.49025637"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.04712"
                           xFract="0.47101817"
                           y3="0.08823"
                           yFract="0.02053704"
                           z3="4.24211"
                           zFract="0.9874236"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;;;s4;;s1s2s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.16732"
                           xFract="0.13585684"
                           y3="0.8179"
                           yFract="0.1903802"
                           z3="3.23162"
                           zFract="0.75221479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28624"
                           xFract="0.38246426"
                           y3="1.31537"
                           yFract="0.30617485"
                           z3="0.96497"
                           zFract="0.22461326"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.99131"
                           xFract="0.11537217"
                           y3="3.15162"
                           yFract="0.73359342"
                           z3="1.17241"
                           zFract="0.27289847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49869"
                           xFract="0.40718995"
                           y3="3.2714"
                           yFract="0.76147426"
                           z3="3.1297"
                           zFract="0.72849116"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.10966"
                           xFract="0.59468035"
                           y3="1.13781"
                           yFract="0.26484472"
                           z3="3.32482"
                           zFract="0.77390868"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64769"
                           xFract="0.89006528"
                           y3="0.96337"
                           yFract="0.22424083"
                           z3="1.01156"
                           zFract="0.23545788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2521"
                           xFract="0.61125802"
                           y3="3.39111"
                           yFract="0.78933881"
                           z3="1.24975"
                           zFract="0.29090067"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45795"
                           xFract="0.86798266"
                           y3="3.20833"
                           yFract="0.74679364"
                           z3="3.10614"
                           zFract="0.72300717"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.26811"
                           xFract="0.26397068"
                           y3="2.02314"
                           yFract="0.47092041"
                           z3="2.30325"
                           zFract="0.5361208"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.59083"
                           xFract="0.99983125"
                           y3="4.14943"
                           yFract="0.96585075"
                           z3="4.2308"
                           zFract="0.98479101"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.41285"
                           xFract="0.74635022"
                           y3="2.03447"
                           yFract="0.47355766"
                           z3="2.10347"
                           zFract="0.48961859"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.04277"
                           xFract="0.47051191"
                           y3="0.09786"
                           yFract="0.02277859"
                           z3="4.22543"
                           zFract="0.98354105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;;;s4;;s4;;s1s2s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.17228"
                           xFract="0.1364341"
                           y3="0.80884"
                           yFract="0.18827133"
                           z3="3.2310"
                           zFract="0.75207047"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2863"
                           xFract="0.38247125"
                           y3="1.32753"
                           yFract="0.3090053"
                           z3="0.96347"
                           zFract="0.22426411"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98968"
                           xFract="0.11518247"
                           y3="3.14702"
                           yFract="0.73252269"
                           z3="1.17804"
                           zFract="0.27420894"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50823"
                           xFract="0.40830025"
                           y3="3.27114"
                           yFract="0.76141374"
                           z3="3.12468"
                           zFract="0.72732267"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.10114"
                           xFract="0.59368876"
                           y3="1.14109"
                           yFract="0.2656082"
                           z3="3.32765"
                           zFract="0.77456741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65132"
                           xFract="0.89048775"
                           y3="0.96015"
                           yFract="0.22349132"
                           z3="1.01043"
                           zFract="0.23519485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25151"
                           xFract="0.61118935"
                           y3="3.39372"
                           yFract="0.78994633"
                           z3="1.26004"
                           zFract="0.29329585"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45432"
                           xFract="0.86756019"
                           y3="3.20597"
                           yFract="0.74624431"
                           z3="3.10014"
                           zFract="0.72161057"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.25988"
                           xFract="0.26301285"
                           y3="2.02532"
                           yFract="0.47142784"
                           z3="2.30205"
                           zFract="0.53584148"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0031"
                           xFract="0.00036079"
                           y3="4.14148"
                           yFract="0.96400025"
                           z3="4.23115"
                           zFract="0.98487248"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.40452"
                           xFract="0.74538075"
                           y3="2.03626"
                           yFract="0.47397432"
                           z3="2.10078"
                           zFract="0.48899245"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03958"
                           xFract="0.47014064"
                           y3="0.1076"
                           yFract="0.02504574"
                           z3="4.21121"
                           zFract="0.9802311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.17718"
                           xFract="0.13700438"
                           y3="0.80012"
                           yFract="0.1862416"
                           z3="3.23031"
                           zFract="0.75190986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28625"
                           xFract="0.38246543"
                           y3="1.33945"
                           yFract="0.31177988"
                           z3="0.96213"
                           zFract="0.2239522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98821"
                           xFract="0.11501138"
                           y3="3.14241"
                           yFract="0.73144963"
                           z3="1.18363"
                           zFract="0.27551011"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51716"
                           xFract="0.40933955"
                           y3="3.27037"
                           yFract="0.76123451"
                           z3="3.11936"
                           zFract="0.72608435"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.09324"
                           xFract="0.59276933"
                           y3="1.14455"
                           yFract="0.26641357"
                           z3="3.33009"
                           zFract="0.77513536"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65467"
                           xFract="0.89087763"
                           y3="0.95715"
                           yFract="0.22279302"
                           z3="1.00948"
                           zFract="0.23497372"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25094"
                           xFract="0.61112301"
                           y3="3.39623"
                           yFract="0.79053058"
                           z3="1.2700"
                           zFract="0.29561421"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45078"
                           xFract="0.86714819"
                           y3="3.20361"
                           yFract="0.74569498"
                           z3="3.09427"
                           zFract="0.72024423"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.25142"
                           xFract="0.26202824"
                           y3="2.0282"
                           yFract="0.47209821"
                           z3="2.30072"
                           zFract="0.5355319"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00756"
                           xFract="0.00087986"
                           y3="4.13336"
                           yFract="0.96211018"
                           z3="4.23149"
                           zFract="0.98495162"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39624"
                           xFract="0.74441709"
                           y3="2.03796"
                           yFract="0.47437002"
                           z3="2.09814"
                           zFract="0.48837794"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03737"
                           xFract="0.46988344"
                           y3="0.11741"
                           yFract="0.02732918"
                           z3="4.19965"
                           zFract="0.97754031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.1820"
                           xFract="0.13756535"
                           y3="0.79174"
                           yFract="0.18429102"
                           z3="3.22956"
                           zFract="0.75173529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2861"
                           xFract="0.38244797"
                           y3="1.3511"
                           yFract="0.31449162"
                           z3="0.96094"
                           zFract="0.22367521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98688"
                           xFract="0.11485659"
                           y3="3.13782"
                           yFract="0.73038123"
                           z3="1.18916"
                           zFract="0.27679731"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52546"
                           xFract="0.41030553"
                           y3="3.26908"
                           yFract="0.76093424"
                           z3="3.11377"
                           zFract="0.72478319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.08598"
                           xFract="0.59192438"
                           y3="1.14819"
                           yFract="0.26726085"
                           z3="3.3321"
                           zFract="0.77560322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65775"
                           xFract="0.8912361"
                           y3="0.95438"
                           yFract="0.22214826"
                           z3="1.00871"
                           zFract="0.23479449"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2504"
                           xFract="0.61106017"
                           y3="3.39864"
                           yFract="0.79109155"
                           z3="1.27961"
                           zFract="0.2978511"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44733"
                           xFract="0.86674667"
                           y3="3.20127"
                           yFract="0.74515031"
                           z3="3.08857"
                           zFract="0.71891745"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.24279"
                           xFract="0.26102385"
                           y3="2.03174"
                           yFract="0.47292221"
                           z3="2.29929"
                           zFract="0.53519904"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01189"
                           xFract="0.0013838"
                           y3="4.12508"
                           yFract="0.96018287"
                           z3="4.23182"
                           zFract="0.98502843"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38805"
                           xFract="0.74346391"
                           y3="2.03952"
                           yFract="0.47473314"
                           z3="2.09556"
                           zFract="0.48777741"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03598"
                           xFract="0.46972166"
                           y3="0.1272"
                           yFract="0.02960797"
                           z3="4.19086"
                           zFract="0.97549429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.18675"
                           xFract="0.13811817"
                           y3="0.78371"
                           yFract="0.1824219"
                           z3="3.22876"
                           zFract="0.75154907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28587"
                           xFract="0.3824212"
                           y3="1.36248"
                           yFract="0.31714051"
                           z3="0.95988"
                           zFract="0.22342848"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9857"
                           xFract="0.11471926"
                           y3="3.13324"
                           yFract="0.72931516"
                           z3="1.19462"
                           zFract="0.27806822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53316"
                           xFract="0.41120169"
                           y3="3.26731"
                           yFract="0.76052224"
                           z3="3.10793"
                           zFract="0.72342383"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.0794"
                           xFract="0.59115858"
                           y3="1.15204"
                           yFract="0.268157"
                           z3="3.33368"
                           zFract="0.775971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66056"
                           xFract="0.89156313"
                           y3="0.95182"
                           yFract="0.22155237"
                           z3="1.0081"
                           zFract="0.2346525"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24988"
                           xFract="0.61099965"
                           y3="3.40097"
                           yFract="0.79163389"
                           z3="1.28884"
                           zFract="0.29999954"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44399"
                           xFract="0.86635795"
                           y3="3.19895"
                           yFract="0.74461029"
                           z3="3.08304"
                           zFract="0.71763025"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.23405"
                           xFract="0.26000666"
                           y3="2.03589"
                           yFract="0.47388819"
                           z3="2.29778"
                           zFract="0.53484757"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01604"
                           xFract="0.00186679"
                           y3="4.11667"
                           yFract="0.9582253"
                           z3="4.23211"
                           zFract="0.98509593"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3800"
                           xFract="0.74252702"
                           y3="2.0409"
                           yFract="0.47505436"
                           z3="2.09305"
                           zFract="0.48719316"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03519"
                           xFract="0.46962972"
                           y3="0.13685"
                           yFract="0.03185418"
                           z3="4.1849"
                           zFract="0.974107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.19141"
                           xFract="0.13866052"
                           y3="0.77602"
                           yFract="0.18063192"
                           z3="3.2279"
                           zFract="0.75134889"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28555"
                           xFract="0.38238396"
                           y3="1.37357"
                           yFract="0.31972189"
                           z3="0.95896"
                           zFract="0.22321433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98465"
                           xFract="0.11459706"
                           y3="3.12869"
                           yFract="0.72825607"
                           z3="1.20001"
                           zFract="0.27932284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.54026"
                           xFract="0.41202801"
                           y3="3.26508"
                           yFract="0.76000317"
                           z3="3.10187"
                           zFract="0.72201326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.0735"
                           xFract="0.59047192"
                           y3="1.15612"
                           yFract="0.26910669"
                           z3="3.33482"
                           zFract="0.77623635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6631"
                           xFract="0.89185875"
                           y3="0.94948"
                           yFract="0.2210077"
                           z3="1.00765"
                           zFract="0.23454776"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24938"
                           xFract="0.61094146"
                           y3="3.40322"
                           yFract="0.79215762"
                           z3="1.29771"
                           zFract="0.30206418"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44076"
                           xFract="0.86598203"
                           y3="3.19665"
                           yFract="0.74407492"
                           z3="3.07768"
                           zFract="0.71638262"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.22522"
                           xFract="0.25897899"
                           y3="2.0406"
                           yFract="0.47498453"
                           z3="2.29623"
                           zFract="0.53448678"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02001"
                           xFract="0.00232883"
                           y3="4.10814"
                           yFract="0.9562398"
                           z3="4.23235"
                           zFract="0.9851518"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37212"
                           xFract="0.74160992"
                           y3="2.04206"
                           yFract="0.47532437"
                           z3="2.09061"
                           zFract="0.48662521"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03482"
                           xFract="0.46958666"
                           y3="0.14621"
                           yFract="0.03403288"
                           z3="4.18172"
                           zFract="0.9733668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.1960"
                           xFract="0.13919472"
                           y3="0.76866"
                           yFract="0.17891875"
                           z3="3.22699"
                           zFract="0.75113708"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28515"
                           xFract="0.3823374"
                           y3="1.38441"
                           yFract="0.32224509"
                           z3="0.95816"
                           zFract="0.22302812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98372"
                           xFract="0.11448882"
                           y3="3.12416"
                           yFract="0.72720164"
                           z3="1.20532"
                           zFract="0.28055883"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5468"
                           xFract="0.41278916"
                           y3="3.26244"
                           yFract="0.75938867"
                           z3="3.09561"
                           zFract="0.72055613"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06829"
                           xFract="0.58986556"
                           y3="1.16044"
                           yFract="0.27011224"
                           z3="3.3355"
                           zFract="0.77639463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66539"
                           xFract="0.89212527"
                           y3="0.94733"
                           yFract="0.22050725"
                           z3="1.00736"
                           zFract="0.23448026"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24889"
                           xFract="0.61088443"
                           y3="3.4054"
                           yFract="0.79266505"
                           z3="1.30622"
                           zFract="0.30404503"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43763"
                           xFract="0.86561775"
                           y3="3.19438"
                           yFract="0.74354654"
                           z3="3.07249"
                           zFract="0.71517456"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.21633"
                           xFract="0.25794434"
                           y3="2.04582"
                           yFract="0.47619957"
                           z3="2.29465"
                           zFract="0.53411901"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02375"
                           xFract="0.00276411"
                           y3="4.09951"
                           yFract="0.95423102"
                           z3="4.23256"
                           zFract="0.98520068"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36442"
                           xFract="0.74071376"
                           y3="2.04298"
                           yFract="0.47553851"
                           z3="2.08823"
                           zFract="0.48607122"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03469"
                           xFract="0.46957153"
                           y3="0.15513"
                           yFract="0.03610916"
                           z3="4.18127"
                           zFract="0.97326205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.2005"
                           xFract="0.13971845"
                           y3="0.76161"
                           yFract="0.17727774"
                           z3="3.22602"
                           zFract="0.75091129"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28468"
                           xFract="0.3822827"
                           y3="1.39499"
                           yFract="0.32470776"
                           z3="0.95749"
                           zFract="0.22287216"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9829"
                           xFract="0.11439339"
                           y3="3.11965"
                           yFract="0.72615186"
                           z3="1.21057"
                           zFract="0.28178086"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55283"
                           xFract="0.41349095"
                           y3="3.25942"
                           yFract="0.75868571"
                           z3="3.0892"
                           zFract="0.7190641"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06374"
                           xFract="0.58933601"
                           y3="1.16501"
                           yFract="0.27117599"
                           z3="3.33572"
                           zFract="0.77644584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66744"
                           xFract="0.89236385"
                           y3="0.94536"
                           yFract="0.2200487"
                           z3="1.00721"
                           zFract="0.23444534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24841"
                           xFract="0.61082856"
                           y3="3.40754"
                           yFract="0.79316317"
                           z3="1.31438"
                           zFract="0.30594441"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43462"
                           xFract="0.86526744"
                           y3="3.19214"
                           yFract="0.74302514"
                           z3="3.06746"
                           zFract="0.71400374"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.20741"
                           xFract="0.2569062"
                           y3="2.0515"
                           yFract="0.47752169"
                           z3="2.29307"
                           zFract="0.53375123"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02726"
                           xFract="0.00317262"
                           y3="4.09079"
                           yFract="0.95220129"
                           z3="4.23271"
                           zFract="0.98523559"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35695"
                           xFract="0.73984438"
                           y3="2.04363"
                           yFract="0.47568981"
                           z3="2.08593"
                           zFract="0.48553586"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03467"
                           xFract="0.4695692"
                           y3="0.16345"
                           yFract="0.03804578"
                           z3="4.18342"
                           zFract="0.9737625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.20494"
                           xFract="0.14023519"
                           y3="0.75484"
                           yFract="0.17570191"
                           z3="3.22501"
                           zFract="0.7506762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28412"
                           xFract="0.38221753"
                           y3="1.40537"
                           yFract="0.32712389"
                           z3="0.95693"
                           zFract="0.22274181"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98218"
                           xFract="0.11430959"
                           y3="3.11516"
                           yFract="0.72510673"
                           z3="1.21574"
                           zFract="0.28298426"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55836"
                           xFract="0.41413455"
                           y3="3.25606"
                           yFract="0.75790361"
                           z3="3.08264"
                           zFract="0.71753715"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05986"
                           xFract="0.58888445"
                           y3="1.16985"
                           yFract="0.27230258"
                           z3="3.3355"
                           zFract="0.77639463"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66927"
                           xFract="0.89257683"
                           y3="0.94357"
                           yFract="0.21963204"
                           z3="1.00719"
                           zFract="0.23444069"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24794"
                           xFract="0.61077386"
                           y3="3.40964"
                           yFract="0.79365198"
                           z3="1.3222"
                           zFract="0.30776465"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43172"
                           xFract="0.86492992"
                           y3="3.18993"
                           yFract="0.74251073"
                           z3="3.0626"
                           zFract="0.71287249"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.19847"
                           xFract="0.25586573"
                           y3="2.0576"
                           yFract="0.47894157"
                           z3="2.2915"
                           zFract="0.53338579"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03051"
                           xFract="0.00355086"
                           y3="4.08198"
                           yFract="0.95015061"
                           z3="4.23281"
                           zFract="0.98525887"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.34969"
                           xFract="0.73899944"
                           y3="2.04399"
                           yFract="0.47577361"
                           z3="2.0837"
                           zFract="0.48501679"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03463"
                           xFract="0.46956454"
                           y3="0.17102"
                           yFract="0.03980783"
                           z3="4.18805"
                           zFract="0.97484022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.20932"
                           xFract="0.14074495"
                           y3="0.74834"
                           yFract="0.17418892"
                           z3="3.22395"
                           zFract="0.75042946"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28348"
                           xFract="0.38214304"
                           y3="1.41555"
                           yFract="0.32949346"
                           z3="0.9565"
                           zFract="0.22264172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98155"
                           xFract="0.11423627"
                           y3="3.11068"
                           yFract="0.72406393"
                           z3="1.22085"
                           zFract="0.2841737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56345"
                           xFract="0.41472695"
                           y3="3.25241"
                           yFract="0.75705401"
                           z3="3.07598"
                           zFract="0.71598692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05662"
                           xFract="0.58850736"
                           y3="1.17495"
                           yFract="0.27348969"
                           z3="3.33482"
                           zFract="0.77623635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67088"
                           xFract="0.89276421"
                           y3="0.94194"
                           yFract="0.21925263"
                           z3="1.0073"
                           zFract="0.23446629"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24746"
                           xFract="0.610718"
                           y3="3.41171"
                           yFract="0.79413381"
                           z3="1.32971"
                           zFract="0.30951273"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42891"
                           xFract="0.86460289"
                           y3="3.18774"
                           yFract="0.74200097"
                           z3="3.05788"
                           zFract="0.71177383"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18954"
                           xFract="0.25482643"
                           y3="2.06406"
                           yFract="0.48044524"
                           z3="2.28997"
                           zFract="0.53302966"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03351"
                           xFract="0.00390001"
                           y3="4.07311"
                           yFract="0.94808597"
                           z3="4.23286"
                           zFract="0.98527051"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.34268"
                           xFract="0.73818359"
                           y3="2.04405"
                           yFract="0.47578757"
                           z3="2.08152"
                           zFract="0.48450936"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.0345"
                           xFract="0.46954941"
                           y3="0.17772"
                           yFract="0.04136737"
                           z3="4.1950"
                           zFract="0.97645795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.21364"
                           xFract="0.14124773"
                           y3="0.74207"
                           yFract="0.17272948"
                           z3="3.22284"
                           zFract="0.75017109"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28276"
                           xFract="0.38205925"
                           y3="1.42559"
                           yFract="0.33183044"
                           z3="0.95618"
                           zFract="0.22256724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98099"
                           xFract="0.11417109"
                           y3="3.10622"
                           yFract="0.72302579"
                           z3="1.22591"
                           zFract="0.2853515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56814"
                           xFract="0.41527278"
                           y3="3.2485"
                           yFract="0.7561439"
                           z3="3.06922"
                           zFract="0.71441341"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05398"
                           xFract="0.58820011"
                           y3="1.18031"
                           yFract="0.27473733"
                           z3="3.33371"
                           zFract="0.77597798"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67229"
                           xFract="0.89292831"
                           y3="0.94044"
                           yFract="0.21890348"
                           z3="1.00753"
                           zFract="0.23451983"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24699"
                           xFract="0.6106633"
                           y3="3.41377"
                           yFract="0.79461331"
                           z3="1.33691"
                           zFract="0.31118865"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42621"
                           xFract="0.86428865"
                           y3="3.18557"
                           yFract="0.74149586"
                           z3="3.0533"
                           zFract="0.71070776"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18063"
                           xFract="0.25378945"
                           y3="2.07083"
                           yFract="0.48202108"
                           z3="2.28851"
                           zFract="0.53268982"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03624"
                           xFract="0.00421774"
                           y3="4.06417"
                           yFract="0.94600503"
                           z3="4.23286"
                           zFract="0.98527051"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.33591"
                           xFract="0.73739567"
                           y3="2.04378"
                           yFract="0.47572473"
                           z3="2.07941"
                           zFract="0.48401822"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03423"
                           xFract="0.46951799"
                           y3="0.18343"
                           yFract="0.04269647"
                           z3="4.2041"
                           zFract="0.97857613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.21792"
                           xFract="0.14174585"
                           y3="0.73603"
                           yFract="0.17132356"
                           z3="3.22168"
                           zFract="0.74990108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28195"
                           xFract="0.38196498"
                           y3="1.43551"
                           yFract="0.33413949"
                           z3="0.95599"
                           zFract="0.22252301"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9805"
                           xFract="0.11411407"
                           y3="3.10177"
                           yFract="0.72198998"
                           z3="1.2309"
                           zFract="0.28651301"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57244"
                           xFract="0.41577323"
                           y3="3.24438"
                           yFract="0.75518489"
                           z3="3.0624"
                           zFract="0.71282594"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05192"
                           xFract="0.58796036"
                           y3="1.18594"
                           yFract="0.2760478"
                           z3="3.33217"
                           zFract="0.77561952"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67352"
                           xFract="0.89307146"
                           y3="0.93909"
                           yFract="0.21858925"
                           z3="1.00787"
                           zFract="0.23459897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24651"
                           xFract="0.61060744"
                           y3="3.41583"
                           yFract="0.79509281"
                           z3="1.34382"
                           zFract="0.31279707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4236"
                           xFract="0.86398489"
                           y3="3.18343"
                           yFract="0.74099774"
                           z3="3.04885"
                           zFract="0.70967195"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17177"
                           xFract="0.25275829"
                           y3="2.07788"
                           yFract="0.48366208"
                           z3="2.28714"
                           zFract="0.53237092"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03869"
                           xFract="0.00450288"
                           y3="4.05517"
                           yFract="0.94391012"
                           z3="4.2328"
                           zFract="0.98525654"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3294"
                           xFract="0.73663801"
                           y3="2.04318"
                           yFract="0.47558507"
                           z3="2.07734"
                           zFract="0.48353639"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03383"
                           xFract="0.46947144"
                           y3="0.18807"
                           yFract="0.04377651"
                           z3="4.21516"
                           zFract="0.98115053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.22216"
                           xFract="0.14223931"
                           y3="0.73018"
                           yFract="0.16996187"
                           z3="3.22047"
                           zFract="0.74961943"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28104"
                           xFract="0.38185907"
                           y3="1.44535"
                           yFract="0.33642992"
                           z3="0.95592"
                           zFract="0.22250672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.98005"
                           xFract="0.11406169"
                           y3="3.09733"
                           yFract="0.72095649"
                           z3="1.23584"
                           zFract="0.28766288"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57641"
                           xFract="0.41623528"
                           y3="3.24007"
                           yFract="0.75418167"
                           z3="3.05553"
                           zFract="0.71122683"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.0504"
                           xFract="0.58778346"
                           y3="1.1918"
                           yFract="0.27741182"
                           z3="3.33024"
                           zFract="0.77517028"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67457"
                           xFract="0.89319367"
                           y3="0.93785"
                           yFract="0.21830062"
                           z3="1.00832"
                           zFract="0.23470371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24603"
                           xFract="0.61055157"
                           y3="3.41791"
                           yFract="0.79557697"
                           z3="1.35046"
                           zFract="0.31434265"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42108"
                           xFract="0.8636916"
                           y3="3.18129"
                           yFract="0.74049962"
                           z3="3.04452"
                           zFract="0.70866406"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16297"
                           xFract="0.25173412"
                           y3="2.08514"
                           yFract="0.48535197"
                           z3="2.2859"
                           zFract="0.53208229"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04086"
                           xFract="0.00475543"
                           y3="4.04613"
                           yFract="0.94180591"
                           z3="4.2327"
                           zFract="0.98523327"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.32316"
                           xFract="0.73591178"
                           y3="2.04225"
                           yFract="0.47536859"
                           z3="2.07531"
                           zFract="0.48306387"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03331"
                           xFract="0.46941092"
                           y3="0.19158"
                           yFract="0.04459352"
                           z3="4.2280"
                           zFract="0.98413926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.22637"
                           xFract="0.14272929"
                           y3="0.7245"
                           yFract="0.16863976"
                           z3="3.21921"
                           zFract="0.74932615"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28003"
                           xFract="0.38174152"
                           y3="1.45514"
                           yFract="0.3387087"
                           z3="0.95598"
                           zFract="0.22252068"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97963"
                           xFract="0.11401281"
                           y3="3.09289"
                           yFract="0.71992301"
                           z3="1.24072"
                           zFract="0.28879879"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58005"
                           xFract="0.41665891"
                           y3="3.2356"
                           yFract="0.7531412"
                           z3="3.04863"
                           zFract="0.70962074"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.04938"
                           xFract="0.58766475"
                           y3="1.19789"
                           yFract="0.27882937"
                           z3="3.32792"
                           zFract="0.77463026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67545"
                           xFract="0.89329608"
                           y3="0.93671"
                           yFract="0.21803526"
                           z3="1.00887"
                           zFract="0.23483174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24554"
                           xFract="0.61049454"
                           y3="3.42001"
                           yFract="0.79606578"
                           z3="1.35685"
                           zFract="0.31583003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41864"
                           xFract="0.86340763"
                           y3="3.17916"
                           yFract="0.74000383"
                           z3="3.04029"
                           zFract="0.70767946"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15425"
                           xFract="0.25071925"
                           y3="2.09256"
                           yFract="0.4870791"
                           z3="2.28483"
                           zFract="0.53183323"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04276"
                           xFract="0.00497656"
                           y3="4.03705"
                           yFract="0.93969239"
                           z3="4.23256"
                           zFract="0.98520068"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.31719"
                           xFract="0.73521697"
                           y3="2.04096"
                           yFract="0.47506832"
                           z3="2.07331"
                           zFract="0.48259834"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03275"
                           xFract="0.46934574"
                           y3="0.19392"
                           yFract="0.04513819"
                           z3="4.24243"
                           zFract="0.98749809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.23056"
                           xFract="0.14321694"
                           y3="0.71899"
                           yFract="0.16735721"
                           z3="3.2179"
                           zFract="0.74902122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27891"
                           xFract="0.38161117"
                           y3="1.46492"
                           yFract="0.34098517"
                           z3="0.95617"
                           zFract="0.22256491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97923"
                           xFract="0.11396626"
                           y3="3.08846"
                           yFract="0.71889185"
                           z3="1.24555"
                           zFract="0.28992305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58341"
                           xFract="0.41704996"
                           y3="3.23101"
                           yFract="0.7520728"
                           z3="3.04172"
                           zFract="0.70801232"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.04881"
                           xFract="0.58759841"
                           y3="1.20419"
                           yFract="0.2802958"
                           z3="3.32525"
                           zFract="0.77400877"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67618"
                           xFract="0.89338104"
                           y3="0.93567"
                           yFract="0.21779318"
                           z3="1.00951"
                           zFract="0.23498071"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24504"
                           xFract="0.61043635"
                           y3="3.42215"
                           yFract="0.7965639"
                           z3="1.36299"
                           zFract="0.31725922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41628"
                           xFract="0.86313296"
                           y3="3.17704"
                           yFract="0.73951036"
                           z3="3.03617"
                           zFract="0.70672046"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14566"
                           xFract="0.24971952"
                           y3="2.10009"
                           yFract="0.48883184"
                           z3="2.28397"
                           zFract="0.53163305"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04437"
                           xFract="0.00516394"
                           y3="4.02795"
                           yFract="0.9375742"
                           z3="4.23238"
                           zFract="0.98515878"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3115"
                           xFract="0.73455475"
                           y3="2.03932"
                           yFract="0.47468658"
                           z3="2.07133"
                           zFract="0.48213746"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03222"
                           xFract="0.46928406"
                           y3="0.19507"
                           yFract="0.04540588"
                           z3="4.25826"
                           zFract="0.99118279"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.23474"
                           xFract="0.14370342"
                           y3="0.71361"
                           yFract="0.16610492"
                           z3="3.21654"
                           zFract="0.74870466"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27768"
                           xFract="0.38146802"
                           y3="1.47471"
                           yFract="0.34326396"
                           z3="0.9565"
                           zFract="0.22264172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97882"
                           xFract="0.11391854"
                           y3="3.08404"
                           yFract="0.71786302"
                           z3="1.25032"
                           zFract="0.29103335"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58649"
                           xFract="0.41740842"
                           y3="3.22631"
                           yFract="0.75097879"
                           z3="3.0348"
                           zFract="0.70640157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.04865"
                           xFract="0.58757979"
                           y3="1.21068"
                           yFract="0.28180646"
                           z3="3.32225"
                           zFract="0.77331047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67676"
                           xFract="0.89344855"
                           y3="0.93472"
                           yFract="0.21757206"
                           z3="1.01024"
                           zFract="0.23515063"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24453"
                           xFract="0.610377"
                           y3="3.42434"
                           yFract="0.79707366"
                           z3="1.36889"
                           zFract="0.31863254"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4140"
                           xFract="0.86286761"
                           y3="3.17491"
                           yFract="0.73901457"
                           z3="3.03213"
                           zFract="0.70578008"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13721"
                           xFract="0.24873608"
                           y3="2.10768"
                           yFract="0.49059854"
                           z3="2.28337"
                           zFract="0.53149339"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04569"
                           xFract="0.00531756"
                           y3="4.01884"
                           yFract="0.9354537"
                           z3="4.23217"
                           zFract="0.9851099"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.30611"
                           xFract="0.73392744"
                           y3="2.03732"
                           yFract="0.47422105"
                           z3="2.06935"
                           zFract="0.48167658"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03181"
                           xFract="0.46923634"
                           y3="0.19505"
                           yFract="0.04540122"
                           z3="4.27529"
                           zFract="0.99514682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.23891"
                           xFract="0.14418874"
                           y3="0.70836"
                           yFract="0.1648829"
                           z3="3.21513"
                           zFract="0.74837646"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27633"
                           xFract="0.3813109"
                           y3="1.48456"
                           yFract="0.34555671"
                           z3="0.95697"
                           zFract="0.22275112"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97839"
                           xFract="0.1138685"
                           y3="3.07962"
                           yFract="0.71683419"
                           z3="1.25502"
                           zFract="0.29212735"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58932"
                           xFract="0.41773779"
                           y3="3.22153"
                           yFract="0.74986617"
                           z3="3.0279"
                           zFract="0.70479548"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.04886"
                           xFract="0.58760423"
                           y3="1.21732"
                           yFract="0.28335204"
                           z3="3.31895"
                           zFract="0.77254234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6772"
                           xFract="0.89349976"
                           y3="0.93383"
                           yFract="0.21736489"
                           z3="1.01106"
                           zFract="0.2353415"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24402"
                           xFract="0.61031764"
                           y3="3.42659"
                           yFract="0.79759739"
                           z3="1.37456"
                           zFract="0.31995233"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41178"
                           xFract="0.86260924"
                           y3="3.17278"
                           yFract="0.73851877"
                           z3="3.02817"
                           zFract="0.70485832"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.12896"
                           xFract="0.24777591"
                           y3="2.11525"
                           yFract="0.49236059"
                           z3="2.28308"
                           zFract="0.53142589"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04674"
                           xFract="0.00543977"
                           y3="4.00973"
                           yFract="0.93333319"
                           z3="4.23192"
                           zFract="0.98505171"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.30102"
                           xFract="0.73333505"
                           y3="2.03496"
                           yFract="0.47367172"
                           z3="2.06736"
                           zFract="0.48121337"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03164"
                           xFract="0.46921656"
                           y3="0.19388"
                           yFract="0.04512888"
                           z3="4.29335"
                           zFract="0.99935059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.24308"
                           xFract="0.14467406"
                           y3="0.70322"
                           yFract="0.16368647"
                           z3="3.21367"
                           zFract="0.74803662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27485"
                           xFract="0.38113865"
                           y3="1.49447"
                           yFract="0.34786343"
                           z3="0.95758"
                           zFract="0.22289311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97792"
                           xFract="0.1138138"
                           y3="3.07522"
                           yFract="0.71581001"
                           z3="1.25965"
                           zFract="0.29320507"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59191"
                           xFract="0.41803922"
                           y3="3.21668"
                           yFract="0.74873725"
                           z3="3.02102"
                           zFract="0.70319404"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.04941"
                           xFract="0.58766824"
                           y3="1.2241"
                           yFract="0.2849302"
                           z3="3.31539"
                           zFract="0.77171369"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6775"
                           xFract="0.89353467"
                           y3="0.93302"
                           yFract="0.21717635"
                           z3="1.01196"
                           zFract="0.23555099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2435"
                           xFract="0.61025712"
                           y3="3.42891"
                           yFract="0.79813741"
                           z3="1.38001"
                           zFract="0.32122091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40963"
                           xFract="0.86235901"
                           y3="3.17064"
                           yFract="0.73802065"
                           z3="3.02429"
                           zFract="0.70395519"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.12094"
                           xFract="0.24684252"
                           y3="2.12275"
                           yFract="0.49410634"
                           z3="2.28318"
                           zFract="0.53144917"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0475"
                           xFract="0.00552822"
                           y3="4.00064"
                           yFract="0.93121734"
                           z3="4.23164"
                           zFract="0.98498653"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.29625"
                           xFract="0.7327799"
                           y3="2.03226"
                           yFract="0.47304325"
                           z3="2.06533"
                           zFract="0.48074086"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03181"
                           xFract="0.46923634"
                           y3="0.19158"
                           yFract="0.04459352"
                           z3="0.01612"
                           zFract="0.00375221"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.24725"
                           xFract="0.14515938"
                           y3="0.69817"
                           yFract="0.162511"
                           z3="3.21215"
                           zFract="0.74768281"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27325"
                           xFract="0.38095244"
                           y3="1.50449"
                           yFract="0.35019576"
                           z3="0.95832"
                           zFract="0.22306536"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97738"
                           xFract="0.11375095"
                           y3="3.07085"
                           yFract="0.71479282"
                           z3="1.2642"
                           zFract="0.29426416"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59427"
                           xFract="0.41831389"
                           y3="3.21178"
                           yFract="0.74759669"
                           z3="3.01418"
                           zFract="0.70160191"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05024"
                           xFract="0.58776484"
                           y3="1.23099"
                           yFract="0.28653396"
                           z3="3.31159"
                           zFract="0.77082917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67768"
                           xFract="0.89355562"
                           y3="0.93226"
                           yFract="0.21699945"
                           z3="1.01294"
                           zFract="0.2357791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24298"
                           xFract="0.6101966"
                           y3="3.4313"
                           yFract="0.79869372"
                           z3="1.38525"
                           zFract="0.32244061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40754"
                           xFract="0.86211577"
                           y3="3.16847"
                           yFract="0.73751555"
                           z3="3.02046"
                           zFract="0.70306369"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.1132"
                           xFract="0.24594171"
                           y3="2.1301"
                           yFract="0.49581718"
                           z3="2.28371"
                           zFract="0.53157253"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04799"
                           xFract="0.00558525"
                           y3="3.99158"
                           yFract="0.92910847"
                           z3="4.23133"
                           zFract="0.98491438"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.29182"
                           xFract="0.73226432"
                           y3="2.02921"
                           yFract="0.47233331"
                           z3="2.06324"
                           zFract="0.48025437"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03242"
                           xFract="0.46930734"
                           y3="0.1882"
                           yFract="0.04380677"
                           z3="0.03572"
                           zFract="0.00831444"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.25143"
                           xFract="0.14564586"
                           y3="0.69321"
                           yFract="0.16135648"
                           z3="3.21059"
                           zFract="0.74731969"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27151"
                           xFract="0.38074993"
                           y3="1.51462"
                           yFract="0.35255369"
                           z3="0.95921"
                           zFract="0.22327252"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97676"
                           xFract="0.11367879"
                           y3="3.06649"
                           yFract="0.71377796"
                           z3="1.26866"
                           zFract="0.2953023"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59642"
                           xFract="0.41856411"
                           y3="3.20684"
                           yFract="0.74644682"
                           z3="3.00738"
                           zFract="0.70001909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05133"
                           xFract="0.5878917"
                           y3="1.23796"
                           yFract="0.28815635"
                           z3="3.30759"
                           zFract="0.7698981"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67774"
                           xFract="0.8935626"
                           y3="0.93154"
                           yFract="0.21683186"
                           z3="1.01399"
                           zFract="0.2360235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24245"
                           xFract="0.61013492"
                           y3="3.43378"
                           yFract="0.79927098"
                           z3="1.39027"
                           zFract="0.3236091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4055"
                           xFract="0.86187835"
                           y3="3.16629"
                           yFract="0.73700811"
                           z3="3.0167"
                           zFract="0.70218848"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.10579"
                           xFract="0.24507931"
                           y3="2.13724"
                           yFract="0.49747914"
                           z3="2.28476"
                           zFract="0.53181694"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0482"
                           xFract="0.00560969"
                           y3="3.98259"
                           yFract="0.92701589"
                           z3="4.2310"
                           zFract="0.98483756"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.28774"
                           xFract="0.73178947"
                           y3="2.02584"
                           yFract="0.47154888"
                           z3="2.06108"
                           zFract="0.4797516"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03357"
                           xFract="0.46944118"
                           y3="0.18379"
                           yFract="0.04278026"
                           z3="0.05586"
                           zFract="0.01300237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.25562"
                           xFract="0.14613351"
                           y3="0.68831"
                           yFract="0.16021592"
                           z3="3.20897"
                           zFract="0.74694261"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26964"
                           xFract="0.3805323"
                           y3="1.52489"
                           yFract="0.35494421"
                           z3="0.96023"
                           zFract="0.22350994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97603"
                           xFract="0.11359383"
                           y3="3.06218"
                           yFract="0.71277473"
                           z3="1.27301"
                           zFract="0.29631483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59835"
                           xFract="0.41878873"
                           y3="3.20188"
                           yFract="0.74529229"
                           z3="3.00065"
                           zFract="0.69845257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05264"
                           xFract="0.58804416"
                           y3="1.24499"
                           yFract="0.2897927"
                           z3="3.30341"
                           zFract="0.76892514"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67767"
                           xFract="0.89355446"
                           y3="0.93086"
                           yFract="0.21667357"
                           z3="1.01511"
                           zFract="0.2362842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24193"
                           xFract="0.6100744"
                           y3="3.43635"
                           yFract="0.79986919"
                           z3="1.39509"
                           zFract="0.32473104"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40353"
                           xFract="0.86164907"
                           y3="3.16408"
                           yFract="0.7364937"
                           z3="3.01299"
                           zFract="0.70132492"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09877"
                           xFract="0.24426229"
                           y3="2.1441"
                           yFract="0.49907592"
                           z3="2.28639"
                           zFract="0.53219635"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04813"
                           xFract="0.00560154"
                           y3="3.97366"
                           yFract="0.92493728"
                           z3="4.23066"
                           zFract="0.98475842"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.28404"
                           xFract="0.73135886"
                           y3="2.02215"
                           yFract="0.47068997"
                           z3="2.05881"
                           zFract="0.47922321"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03535"
                           xFract="0.46964834"
                           y3="0.17841"
                           yFract="0.04152798"
                           z3="0.07642"
                           zFract="0.01778806"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.25982"
                           xFract="0.14662232"
                           y3="0.68346"
                           yFract="0.159087"
                           z3="3.20731"
                           zFract="0.74655622"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26764"
                           xFract="0.38029953"
                           y3="1.53531"
                           yFract="0.35736964"
                           z3="0.96138"
                           zFract="0.22377763"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97517"
                           xFract="0.11349374"
                           y3="3.0579"
                           yFract="0.71177849"
                           z3="1.27724"
                           zFract="0.29729944"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60008"
                           xFract="0.41899007"
                           y3="3.19691"
                           yFract="0.74413544"
                           z3="2.99398"
                           zFract="0.69690002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05415"
                           xFract="0.5882199"
                           y3="1.25206"
                           yFract="0.29143836"
                           z3="3.29909"
                           zFract="0.76791958"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6775"
                           xFract="0.89353467"
                           y3="0.93021"
                           yFract="0.21652228"
                           z3="1.0163"
                           zFract="0.23656119"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24141"
                           xFract="0.61001388"
                           y3="3.43901"
                           yFract="0.80048835"
                           z3="1.39971"
                           zFract="0.32580643"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4016"
                           xFract="0.86142445"
                           y3="3.16183"
                           yFract="0.73596997"
                           z3="3.00933"
                           zFract="0.70047299"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09218"
                           xFract="0.24349533"
                           y3="2.15061"
                           yFract="0.50059123"
                           z3="2.28868"
                           zFract="0.53272939"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04778"
                           xFract="0.00556081"
                           y3="3.96483"
                           yFract="0.92288195"
                           z3="4.23029"
                           zFract="0.9846723"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.28075"
                           xFract="0.73097595"
                           y3="2.01818"
                           yFract="0.46976589"
                           z3="2.0564"
                           zFract="0.47866225"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03782"
                           xFract="0.46993581"
                           y3="0.17212"
                           yFract="0.04006387"
                           z3="0.09727"
                           zFract="0.02264125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.26404"
                           xFract="0.14711346"
                           y3="0.67866"
                           yFract="0.15796971"
                           z3="3.2056"
                           zFract="0.74615819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2655"
                           xFract="0.38005047"
                           y3="1.54589"
                           yFract="0.35983232"
                           z3="0.96266"
                           zFract="0.22407557"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97415"
                           xFract="0.11337503"
                           y3="3.05368"
                           yFract="0.71079621"
                           z3="1.28134"
                           zFract="0.29825378"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60161"
                           xFract="0.41916814"
                           y3="3.19193"
                           yFract="0.74297626"
                           z3="2.98739"
                           zFract="0.69536608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05582"
                           xFract="0.58841426"
                           y3="1.25915"
                           yFract="0.29308868"
                           z3="3.29464"
                           zFract="0.76688377"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67721"
                           xFract="0.89350092"
                           y3="0.92959"
                           yFract="0.21637796"
                           z3="1.01755"
                           zFract="0.23685215"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24091"
                           xFract="0.60995569"
                           y3="3.44178"
                           yFract="0.80113312"
                           z3="1.40412"
                           zFract="0.32683293"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39972"
                           xFract="0.86120565"
                           y3="3.15954"
                           yFract="0.73543693"
                           z3="3.00571"
                           zFract="0.69963037"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08609"
                           xFract="0.24278655"
                           y3="2.1567"
                           yFract="0.50200879"
                           z3="2.29169"
                           zFract="0.53343001"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04716"
                           xFract="0.00548865"
                           y3="3.95613"
                           yFract="0.92085687"
                           z3="4.22992"
                           zFract="0.98458617"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27788"
                           xFract="0.73064193"
                           y3="2.01393"
                           yFract="0.46877663"
                           z3="2.05382"
                           zFract="0.47806171"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.04104"
                           xFract="0.47031056"
                           y3="0.16501"
                           yFract="0.0384089"
                           z3="0.11832"
                           zFract="0.027541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.26828"
                           xFract="0.14760692"
                           y3="0.6739"
                           yFract="0.15686174"
                           z3="3.20384"
                           zFract="0.74574852"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26324"
                           xFract="0.37978744"
                           y3="1.55664"
                           yFract="0.36233456"
                           z3="0.96405"
                           zFract="0.22439911"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97295"
                           xFract="0.11323537"
                           y3="3.04952"
                           yFract="0.7098279"
                           z3="1.28529"
                           zFract="0.29917321"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60293"
                           xFract="0.41932177"
                           y3="3.18695"
                           yFract="0.74181708"
                           z3="2.98089"
                           zFract="0.69385309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05763"
                           xFract="0.58862491"
                           y3="1.26624"
                           yFract="0.294739"
                           z3="3.29011"
                           zFract="0.76582933"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67682"
                           xFract="0.89345553"
                           y3="0.92898"
                           yFract="0.21623597"
                           z3="1.01888"
                           zFract="0.23716173"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24044"
                           xFract="0.60990099"
                           y3="3.44464"
                           yFract="0.80179883"
                           z3="1.40834"
                           zFract="0.32781521"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39789"
                           xFract="0.86099267"
                           y3="3.15721"
                           yFract="0.73489459"
                           z3="3.00212"
                           zFract="0.69879474"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08053"
                           xFract="0.24213946"
                           y3="2.1623"
                           yFract="0.50331228"
                           z3="2.29552"
                           zFract="0.53432151"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04628"
                           xFract="0.00538623"
                           y3="3.94756"
                           yFract="0.91886206"
                           z3="4.22953"
                           zFract="0.98449539"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27547"
                           xFract="0.73036145"
                           y3="2.00945"
                           yFract="0.46773383"
                           z3="2.05103"
                           zFract="0.47741229"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.04505"
                           xFract="0.47077726"
                           y3="0.15716"
                           yFract="0.03658168"
                           z3="0.13947"
                           zFract="0.03246403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.27254"
                           xFract="0.14810272"
                           y3="0.66915"
                           yFract="0.1557561"
                           z3="3.20204"
                           zFract="0.74532954"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26086"
                           xFract="0.37951045"
                           y3="1.56756"
                           yFract="0.36487638"
                           z3="0.96556"
                           zFract="0.22475059"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.97155"
                           xFract="0.11307243"
                           y3="3.04542"
                           yFract="0.70887355"
                           z3="1.28908"
                           zFract="0.3000554"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60407"
                           xFract="0.41945444"
                           y3="3.18199"
                           yFract="0.74066256"
                           z3="2.97448"
                           zFract="0.69236106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.05956"
                           xFract="0.58884953"
                           y3="1.27331"
                           yFract="0.29638466"
                           z3="3.28551"
                           zFract="0.76475861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67633"
                           xFract="0.8933985"
                           y3="0.92837"
                           yFract="0.21609398"
                           z3="1.02026"
                           zFract="0.23748295"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23999"
                           xFract="0.60984861"
                           y3="3.44762"
                           yFract="0.80249248"
                           z3="1.41237"
                           zFract="0.32875326"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3961"
                           xFract="0.86078434"
                           y3="3.15483"
                           yFract="0.7343406"
                           z3="2.99856"
                           zFract="0.69796609"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07554"
                           xFract="0.2415587"
                           y3="2.16736"
                           yFract="0.50449008"
                           z3="2.30022"
                           zFract="0.53541552"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04513"
                           xFract="0.00525239"
                           y3="3.93916"
                           yFract="0.91690681"
                           z3="4.22914"
                           zFract="0.98440462"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27354"
                           xFract="0.73013683"
                           y3="2.00475"
                           yFract="0.46663983"
                           z3="2.04799"
                           zFract="0.47670467"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.04986"
                           xFract="0.47133707"
                           y3="0.14866"
                           yFract="0.03460316"
                           z3="0.16066"
                           zFract="0.03739636"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.27682"
                           xFract="0.14860084"
                           y3="0.66441"
                           yFract="0.15465278"
                           z3="3.2002"
                           zFract="0.74490124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25836"
                           xFract="0.37921949"
                           y3="1.57866"
                           yFract="0.3674601"
                           z3="0.96716"
                           zFract="0.22512302"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96993"
                           xFract="0.11288389"
                           y3="3.04139"
                           yFract="0.7079355"
                           z3="1.2927"
                           zFract="0.30089802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60501"
                           xFract="0.41956385"
                           y3="3.17703"
                           yFract="0.73950803"
                           z3="2.96819"
                           zFract="0.69089695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06159"
                           xFract="0.58908579"
                           y3="1.28034"
                           yFract="0.29802102"
                           z3="3.28086"
                           zFract="0.76367624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67573"
                           xFract="0.89332867"
                           y3="0.92776"
                           yFract="0.215952"
                           z3="1.02171"
                           zFract="0.23782046"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23959"
                           xFract="0.60980206"
                           y3="3.4507"
                           yFract="0.8032094"
                           z3="1.41621"
                           zFract="0.32964708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39435"
                           xFract="0.86058067"
                           y3="3.15239"
                           yFract="0.73377265"
                           z3="2.99503"
                           zFract="0.69714442"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07116"
                           xFract="0.24104894"
                           y3="2.17182"
                           yFract="0.50552822"
                           z3="2.30586"
                           zFract="0.53672832"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04372"
                           xFract="0.00508829"
                           y3="3.93096"
                           yFract="0.91499812"
                           z3="4.22875"
                           zFract="0.98431384"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27212"
                           xFract="0.72997156"
                           y3="1.99987"
                           yFract="0.46550392"
                           z3="2.04468"
                           zFract="0.47593422"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.05548"
                           xFract="0.47199114"
                           y3="0.13961"
                           yFract="0.03249661"
                           z3="0.18182"
                           zFract="0.04232171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.28113"
                           xFract="0.14910245"
                           y3="0.65966"
                           yFract="0.15354714"
                           z3="3.19831"
                           zFract="0.74446132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25576"
                           xFract="0.37891689"
                           y3="1.58994"
                           yFract="0.37008571"
                           z3="0.96886"
                           zFract="0.22551872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96808"
                           xFract="0.11266858"
                           y3="3.03744"
                           yFract="0.70701607"
                           z3="1.29614"
                           zFract="0.30169874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60575"
                           xFract="0.41964997"
                           y3="3.1721"
                           yFract="0.73836049"
                           z3="2.96201"
                           zFract="0.68945845"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06372"
                           xFract="0.58933369"
                           y3="1.28733"
                           yFract="0.29964806"
                           z3="3.27619"
                           zFract="0.76258922"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67504"
                           xFract="0.89324837"
                           y3="0.92715"
                           yFract="0.21581001"
                           z3="1.02321"
                           zFract="0.23816962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23925"
                           xFract="0.60976249"
                           y3="3.45388"
                           yFract="0.8039496"
                           z3="1.41986"
                           zFract="0.33049668"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39264"
                           xFract="0.86038165"
                           y3="3.14989"
                           yFract="0.73319073"
                           z3="2.99152"
                           zFract="0.69632741"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.06742"
                           xFract="0.24061367"
                           y3="2.17564"
                           yFract="0.50641739"
                           z3="2.3125"
                           zFract="0.5382739"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04206"
                           xFract="0.00489509"
                           y3="3.92297"
                           yFract="0.91313832"
                           z3="4.22835"
                           zFract="0.98422073"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27124"
                           xFract="0.72986915"
                           y3="1.99484"
                           yFract="0.4643331"
                           z3="2.04104"
                           zFract="0.47508694"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.06189"
                           xFract="0.47273716"
                           y3="0.13013"
                           yFract="0.03028998"
                           z3="0.20288"
                           zFract="0.04722379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.28547"
                           xFract="0.14960756"
                           y3="0.65491"
                           yFract="0.1524415"
                           z3="3.19639"
                           zFract="0.7440144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25306"
                           xFract="0.37860266"
                           y3="1.60139"
                           yFract="0.37275089"
                           z3="0.97063"
                           zFract="0.22593072"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96596"
                           xFract="0.11242185"
                           y3="3.03356"
                           yFract="0.70611294"
                           z3="1.29939"
                           zFract="0.30245523"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.6063"
                           xFract="0.41971398"
                           y3="3.1672"
                           yFract="0.73721993"
                           z3="2.95596"
                           zFract="0.68805021"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06591"
                           xFract="0.58958857"
                           y3="1.29426"
                           yFract="0.30126114"
                           z3="3.27152"
                           zFract="0.76150219"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67425"
                           xFract="0.89315642"
                           y3="0.92652"
                           yFract="0.21566337"
                           z3="1.02477"
                           zFract="0.23853273"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23898"
                           xFract="0.60973107"
                           y3="3.45716"
                           yFract="0.80471308"
                           z3="1.42334"
                           zFract="0.33130671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39097"
                           xFract="0.86018729"
                           y3="3.14732"
                           yFract="0.73259252"
                           z3="2.98802"
                           zFract="0.69551272"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.06431"
                           xFract="0.24025172"
                           y3="2.17877"
                           yFract="0.50714596"
                           z3="2.32019"
                           zFract="0.54006388"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04014"
                           xFract="0.00467164"
                           y3="3.91523"
                           yFract="0.9113367"
                           z3="4.22794"
                           zFract="0.9841253"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27094"
                           xFract="0.72983423"
                           y3="1.98971"
                           yFract="0.46313901"
                           z3="2.03703"
                           zFract="0.47415355"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.06906"
                           xFract="0.47357163"
                           y3="0.12032"
                           yFract="0.02800654"
                           z3="0.22378"
                           zFract="0.05208862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.28983"
                           xFract="0.15011499"
                           y3="0.65012"
                           yFract="0.15132654"
                           z3="3.19443"
                           zFract="0.74355818"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25026"
                           xFract="0.37827678"
                           y3="1.61301"
                           yFract="0.37545565"
                           z3="0.97246"
                           zFract="0.22635669"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96358"
                           xFract="0.11214486"
                           y3="3.02976"
                           yFract="0.70522842"
                           z3="1.30244"
                           zFract="0.30316517"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60666"
                           xFract="0.41975588"
                           y3="3.16232"
                           yFract="0.73608403"
                           z3="2.95005"
                           zFract="0.68667456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.06818"
                           xFract="0.58985276"
                           y3="1.30112"
                           yFract="0.30285792"
                           z3="3.26686"
                           zFract="0.7604175"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67336"
                           xFract="0.89305284"
                           y3="0.92586"
                           yFract="0.21550974"
                           z3="1.02639"
                           zFract="0.23890981"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23881"
                           xFract="0.60971128"
                           y3="3.46053"
                           yFract="0.8054975"
                           z3="1.42664"
                           zFract="0.33207484"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38933"
                           xFract="0.85999642"
                           y3="3.14468"
                           yFract="0.73197802"
                           z3="2.98454"
                           zFract="0.69470269"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.06183"
                           xFract="0.23996309"
                           y3="2.1812"
                           yFract="0.50771158"
                           z3="2.32895"
                           zFract="0.54210292"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03798"
                           xFract="0.00442025"
                           y3="3.90775"
                           yFract="0.9095956"
                           z3="4.22754"
                           zFract="0.98403219"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27123"
                           xFract="0.72986798"
                           y3="1.98451"
                           yFract="0.46192862"
                           z3="2.03262"
                           zFract="0.47312704"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.07694"
                           xFract="0.47448873"
                           y3="0.11032"
                           yFract="0.02567887"
                           z3="0.24448"
                           zFract="0.0569069"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.29423"
                           xFract="0.15062708"
                           y3="0.6453"
                           yFract="0.1502046"
                           z3="3.19245"
                           zFract="0.7430973"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24739"
                           xFract="0.37794276"
                           y3="1.62481"
                           yFract="0.3782023"
                           z3="0.97435"
                           zFract="0.22679662"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.96092"
                           xFract="0.11183528"
                           y3="3.02603"
                           yFract="0.7043602"
                           z3="1.3053"
                           zFract="0.30383088"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60682"
                           xFract="0.4197745"
                           y3="3.15749"
                           yFract="0.73495976"
                           z3="2.94429"
                           zFract="0.68533382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.07049"
                           xFract="0.5901216"
                           y3="1.30791"
                           yFract="0.30443841"
                           z3="3.26223"
                           zFract="0.75933979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67238"
                           xFract="0.89293879"
                           y3="0.92518"
                           yFract="0.21535146"
                           z3="1.02806"
                           zFract="0.23929854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23875"
                           xFract="0.6097043"
                           y3="3.46399"
                           yFract="0.80630288"
                           z3="1.42978"
                           zFract="0.33280573"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38773"
                           xFract="0.85981021"
                           y3="3.14196"
                           yFract="0.73134489"
                           z3="2.98106"
                           zFract="0.69389266"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05997"
                           xFract="0.23974661"
                           y3="2.18289"
                           yFract="0.50810496"
                           z3="2.33883"
                           zFract="0.54440266"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03558"
                           xFract="0.00414093"
                           y3="3.90056"
                           yFract="0.907922"
                           z3="4.22713"
                           zFract="0.98393675"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27215"
                           xFract="0.72997506"
                           y3="1.97927"
                           yFract="0.46070892"
                           z3="2.02776"
                           zFract="0.4719958"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.08546"
                           xFract="0.47548032"
                           y3="0.10025"
                           yFract="0.0233349"
                           z3="0.2649"
                           zFract="0.06166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.29865"
                           xFract="0.15114149"
                           y3="0.64042"
                           yFract="0.1490687"
                           z3="3.19043"
                           zFract="0.74262711"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24444"
                           xFract="0.37759943"
                           y3="1.63677"
                           yFract="0.38098619"
                           z3="0.97628"
                           zFract="0.22724586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95797"
                           xFract="0.11149195"
                           y3="3.02236"
                           yFract="0.70350595"
                           z3="1.30795"
                           zFract="0.30444772"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60679"
                           xFract="0.41977101"
                           y3="3.15269"
                           yFract="0.73384248"
                           z3="2.93869"
                           zFract="0.68403032"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.07286"
                           xFract="0.59039743"
                           y3="1.31461"
                           yFract="0.30599795"
                           z3="3.25764"
                           zFract="0.75827139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67131"
                           xFract="0.89281426"
                           y3="0.92445"
                           yFract="0.21518154"
                           z3="1.02978"
                           zFract="0.2396989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23883"
                           xFract="0.60971361"
                           y3="3.46753"
                           yFract="0.80712687"
                           z3="1.43277"
                           zFract="0.33350171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38616"
                           xFract="0.85962749"
                           y3="3.13915"
                           yFract="0.73069081"
                           z3="2.97759"
                           zFract="0.69308496"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05868"
                           xFract="0.23959648"
                           y3="2.18386"
                           yFract="0.50833074"
                           z3="2.34981"
                           zFract="0.54695844"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03294"
                           xFract="0.00383367"
                           y3="3.8937"
                           yFract="0.90632522"
                           z3="4.22672"
                           zFract="0.98384132"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27372"
                           xFract="0.73015778"
                           y3="1.97404"
                           yFract="0.45949155"
                           z3="2.02241"
                           zFract="0.47075049"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.09453"
                           xFract="0.47653592"
                           y3="0.09025"
                           yFract="0.02100723"
                           z3="0.28497"
                           zFract="0.06633164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.3031"
                           xFract="0.1516594"
                           y3="0.63548"
                           yFract="0.14791883"
                           z3="3.1884"
                           zFract="0.74215459"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24144"
                           xFract="0.37725028"
                           y3="1.64889"
                           yFract="0.38380733"
                           z3="0.97823"
                           zFract="0.22769975"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95474"
                           xFract="0.11111603"
                           y3="3.01874"
                           yFract="0.70266333"
                           z3="1.31041"
                           zFract="0.30502032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60657"
                           xFract="0.4197454"
                           y3="3.14794"
                           yFract="0.73273684"
                           z3="2.93326"
                           zFract="0.6827664"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.07527"
                           xFract="0.59067792"
                           y3="1.32121"
                           yFract="0.30753421"
                           z3="3.25311"
                           zFract="0.75721695"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.67015"
                           xFract="0.89267925"
                           y3="0.92369"
                           yFract="0.21500463"
                           z3="1.03156"
                           zFract="0.24011322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23909"
                           xFract="0.60974387"
                           y3="3.47113"
                           yFract="0.80796483"
                           z3="1.43562"
                           zFract="0.33416509"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38462"
                           xFract="0.85944826"
                           y3="3.13625"
                           yFract="0.73001579"
                           z3="2.97412"
                           zFract="0.69227726"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05791"
                           xFract="0.23950686"
                           y3="2.18409"
                           yFract="0.50838428"
                           z3="2.36189"
                           zFract="0.54977026"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03008"
                           xFract="0.00350082"
                           y3="3.88718"
                           yFract="0.90480758"
                           z3="4.2263"
                           zFract="0.98374356"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27596"
                           xFract="0.73041848"
                           y3="1.96884"
                           yFract="0.45828116"
                           z3="2.01654"
                           zFract="0.46938415"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.10406"
                           xFract="0.47764505"
                           y3="0.08047"
                           yFract="0.01873077"
                           z3="0.30463"
                           zFract="0.07090784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.30758"
                           xFract="0.1521808"
                           y3="0.63046"
                           yFract="0.14675034"
                           z3="3.18635"
                           zFract="0.74167742"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23838"
                           xFract="0.37689415"
                           y3="1.66117"
                           yFract="0.38666571"
                           z3="0.98021"
                           zFract="0.22816063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.95122"
                           xFract="0.11070636"
                           y3="3.01518"
                           yFract="0.70183468"
                           z3="1.31268"
                           zFract="0.30554871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60616"
                           xFract="0.41969769"
                           y3="3.14325"
                           yFract="0.73164516"
                           z3="2.92803"
                           zFract="0.68154903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.07772"
                           xFract="0.59096306"
                           y3="1.32772"
                           yFract="0.30904952"
                           z3="3.24865"
                           zFract="0.75617881"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6689"
                           xFract="0.89253377"
                           y3="0.92286"
                           yFract="0.21481144"
                           z3="1.03339"
                           zFract="0.24053918"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23954"
                           xFract="0.60979624"
                           y3="3.47477"
                           yFract="0.80881211"
                           z3="1.43835"
                           zFract="0.33480055"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38311"
                           xFract="0.85927252"
                           y3="3.13325"
                           yFract="0.72931749"
                           z3="2.97065"
                           zFract="0.69146956"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05759"
                           xFract="0.23946962"
                           y3="2.1836"
                           yFract="0.50827022"
                           z3="2.37506"
                           zFract="0.55283581"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02698"
                           xFract="0.00314003"
                           y3="3.88103"
                           yFract="0.90337606"
                           z3="4.22587"
                           zFract="0.98364347"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.27888"
                           xFract="0.73075832"
                           y3="1.96373"
                           yFract="0.45709172"
                           z3="2.01012"
                           zFract="0.46788979"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.11393"
                           xFract="0.47879376"
                           y3="0.07105"
                           yFract="0.0165381"
                           z3="0.32377"
                           zFract="0.075363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.31208"
                           xFract="0.15270452"
                           y3="0.62535"
                           yFract="0.1455609"
                           z3="3.18429"
                           zFract="0.74119792"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23528"
                           xFract="0.37653336"
                           y3="1.67361"
                           yFract="0.38956133"
                           z3="0.98219"
                           zFract="0.22862151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94742"
                           xFract="0.1102641"
                           y3="3.01164"
                           yFract="0.70101068"
                           z3="1.31478"
                           zFract="0.30603752"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60555"
                           xFract="0.41962669"
                           y3="3.13861"
                           yFract="0.73056512"
                           z3="2.92299"
                           zFract="0.68037588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.08021"
                           xFract="0.59125285"
                           y3="1.33412"
                           yFract="0.31053923"
                           z3="3.24427"
                           zFract="0.75515929"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66757"
                           xFract="0.89237898"
                           y3="0.92198"
                           yFract="0.2146066"
                           z3="1.03526"
                           zFract="0.24097446"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24023"
                           xFract="0.60987655"
                           y3="3.47843"
                           yFract="0.80966403"
                           z3="1.44099"
                           zFract="0.33541505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38164"
                           xFract="0.85910144"
                           y3="3.13016"
                           yFract="0.72859824"
                           z3="2.96718"
                           zFract="0.69066186"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05764"
                           xFract="0.23947544"
                           y3="2.1824"
                           yFract="0.5079909"
                           z3="2.38926"
                           zFract="0.5561411"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02367"
                           xFract="0.0027548"
                           y3="3.87528"
                           yFract="0.90203765"
                           z3="4.22544"
                           zFract="0.98354338"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.28252"
                           xFract="0.73118195"
                           y3="1.95874"
                           yFract="0.45593021"
                           z3="2.00313"
                           zFract="0.46626274"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1240"
                           xFract="0.47996574"
                           y3="0.06216"
                           yFract="0.0144688"
                           z3="0.34231"
                           zFract="0.0796785"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.31661"
                           xFract="0.15323174"
                           y3="0.62014"
                           yFract="0.14434818"
                           z3="3.18222"
                           zFract="0.74071609"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23214"
                           xFract="0.37616791"
                           y3="1.6862"
                           yFract="0.39249187"
                           z3="0.98417"
                           zFract="0.22908239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.94335"
                           xFract="0.10979042"
                           y3="3.00812"
                           yFract="0.70019134"
                           z3="1.3167"
                           zFract="0.30648443"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60476"
                           xFract="0.41953475"
                           y3="3.13405"
                           yFract="0.7295037"
                           z3="2.91816"
                           zFract="0.67925161"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.08274"
                           xFract="0.5915473"
                           y3="1.34042"
                           yFract="0.31200566"
                           z3="3.23998"
                           zFract="0.75416072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66615"
                           xFract="0.89221372"
                           y3="0.92103"
                           yFract="0.21438547"
                           z3="1.03717"
                           zFract="0.24141904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2412"
                           xFract="0.60998944"
                           y3="3.48209"
                           yFract="0.81051596"
                           z3="1.44355"
                           zFract="0.33601093"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3802"
                           xFract="0.85893384"
                           y3="3.12695"
                           yFract="0.72785106"
                           z3="2.9637"
                           zFract="0.68985183"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05798"
                           xFract="0.23951501"
                           y3="2.18053"
                           yFract="0.50755563"
                           z3="2.40444"
                           zFract="0.5596745"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02014"
                           xFract="0.00234396"
                           y3="3.86994"
                           yFract="0.90079468"
                           z3="4.22501"
                           zFract="0.98344329"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.28686"
                           xFract="0.73168706"
                           y3="1.9539"
                           yFract="0.45480362"
                           z3="1.99554"
                           zFract="0.46449604"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13413"
                           xFract="0.48114471"
                           y3="0.05394"
                           yFract="0.01255546"
                           z3="0.36012"
                           zFract="0.08382408"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.32116"
                           xFract="0.15376129"
                           y3="0.61481"
                           yFract="0.14310754"
                           z3="3.18016"
                           zFract="0.74023659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22896"
                           xFract="0.37579781"
                           y3="1.69895"
                           yFract="0.39545965"
                           z3="0.98613"
                           zFract="0.22953861"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9390"
                           xFract="0.10928415"
                           y3="3.00461"
                           yFract="0.69937433"
                           z3="1.31848"
                           zFract="0.30689875"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60378"
                           xFract="0.41942069"
                           y3="3.12957"
                           yFract="0.72846091"
                           z3="2.91355"
                           zFract="0.67817856"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.08531"
                           xFract="0.59184641"
                           y3="1.3466"
                           yFract="0.31344416"
                           z3="3.23578"
                           zFract="0.7531831"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66466"
                           xFract="0.89204031"
                           y3="0.9200"
                           yFract="0.21414572"
                           z3="1.03912"
                           zFract="0.24187294"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24249"
                           xFract="0.61013957"
                           y3="3.48573"
                           yFract="0.81136323"
                           z3="1.44606"
                           zFract="0.33659518"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37879"
                           xFract="0.85876974"
                           y3="3.12364"
                           yFract="0.7270806"
                           z3="2.96022"
                           zFract="0.6890418"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.0585"
                           xFract="0.23957553"
                           y3="2.17802"
                           yFract="0.50697138"
                           z3="2.42056"
                           zFract="0.56342671"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01641"
                           xFract="0.00190985"
                           y3="3.86505"
                           yFract="0.89965645"
                           z3="4.22456"
                           zFract="0.98333854"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.29191"
                           xFract="0.73227479"
                           y3="1.94925"
                           yFract="0.45372125"
                           z3="1.98735"
                           zFract="0.46258968"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14415"
                           xFract="0.48231087"
                           y3="0.04656"
                           yFract="0.01083764"
                           z3="0.37709"
                           zFract="0.08777414"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.32572"
                           xFract="0.15429199"
                           y3="0.60935"
                           yFract="0.14183663"
                           z3="3.1781"
                           zFract="0.73975709"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22576"
                           xFract="0.37542539"
                           y3="1.71184"
                           yFract="0.39846002"
                           z3="0.98806"
                           zFract="0.22998785"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.93439"
                           xFract="0.10874762"
                           y3="3.00108"
                           yFract="0.69855266"
                           z3="1.32012"
                           zFract="0.30728049"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60263"
                           xFract="0.41928685"
                           y3="3.12518"
                           yFract="0.72743906"
                           z3="2.90917"
                           zFract="0.67715904"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.08793"
                           xFract="0.59215133"
                           y3="1.35267"
                           yFract="0.31485706"
                           z3="3.23168"
                           zFract="0.75222875"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66309"
                           xFract="0.89185758"
                           y3="0.91888"
                           yFract="0.21388502"
                           z3="1.04111"
                           zFract="0.24233615"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24415"
                           xFract="0.61033277"
                           y3="3.48931"
                           yFract="0.81219654"
                           z3="1.44856"
                           zFract="0.3371771"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37743"
                           xFract="0.85861146"
                           y3="3.12021"
                           yFract="0.72628221"
                           z3="2.95673"
                           zFract="0.68822944"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.0591"
                           xFract="0.23964536"
                           y3="2.1749"
                           yFract="0.50624515"
                           z3="2.43753"
                           zFract="0.56737677"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01248"
                           xFract="0.00145247"
                           y3="3.86062"
                           yFract="0.89862529"
                           z3="4.22409"
                           zFract="0.98322914"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.29767"
                           xFract="0.73294516"
                           y3="1.94482"
                           yFract="0.45269009"
                           z3="1.97855"
                           zFract="0.46054133"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15389"
                           xFract="0.48344445"
                           y3="0.04019"
                           yFract="0.00935491"
                           z3="0.39308"
                           zFract="0.09149609"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.3303"
                           xFract="0.15482503"
                           y3="0.60374"
                           yFract="0.1405308"
                           z3="3.17607"
                           zFract="0.73928457"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22254"
                           xFract="0.37505063"
                           y3="1.7249"
                           yFract="0.40149996"
                           z3="0.98996"
                           zFract="0.23043011"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92953"
                           xFract="0.108182"
                           y3="2.99752"
                           yFract="0.69772401"
                           z3="1.32163"
                           zFract="0.30763197"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.6013"
                           xFract="0.41913206"
                           y3="3.12088"
                           yFract="0.72643816"
                           z3="2.90504"
                           zFract="0.67619771"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.09059"
                           xFract="0.59246091"
                           y3="1.35862"
                           yFract="0.31624203"
                           z3="3.22768"
                           zFract="0.75129768"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.66145"
                           xFract="0.89166671"
                           y3="0.91766"
                           yFract="0.21360105"
                           z3="1.04312"
                           zFract="0.24280401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24622"
                           xFract="0.61057368"
                           y3="3.49282"
                           yFract="0.81301355"
                           z3="1.45106"
                           zFract="0.33775902"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3761"
                           xFract="0.85845667"
                           y3="3.11666"
                           yFract="0.72545588"
                           z3="2.95323"
                           zFract="0.68741476"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05967"
                           xFract="0.2397117"
                           y3="2.17121"
                           yFract="0.50538624"
                           z3="2.45527"
                           zFract="0.57150606"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00836"
                           xFract="0.00097297"
                           y3="3.85667"
                           yFract="0.89770586"
                           z3="4.22361"
                           zFract="0.98311741"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.30411"
                           xFract="0.73369467"
                           y3="1.94065"
                           yFract="0.45171946"
                           z3="1.96915"
                           zFract="0.45835332"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16318"
                           xFract="0.48452565"
                           y3="0.03499"
                           yFract="0.00814452"
                           z3="0.40796"
                           zFract="0.09495966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.33489"
                           xFract="0.15535923"
                           y3="0.59796"
                           yFract="0.13918541"
                           z3="3.17405"
                           zFract="0.73881439"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2193"
                           xFract="0.37467355"
                           y3="1.73811"
                           yFract="0.40457481"
                           z3="0.99182"
                           zFract="0.23086306"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.92442"
                           xFract="0.10758728"
                           y3="2.99391"
                           yFract="0.69688372"
                           z3="1.32304"
                           zFract="0.30796017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59979"
                           xFract="0.41895632"
                           y3="3.1167"
                           yFract="0.72546519"
                           z3="2.90117"
                           zFract="0.6752969"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.09331"
                           xFract="0.59277748"
                           y3="1.36446"
                           yFract="0.31760139"
                           z3="3.22379"
                           zFract="0.75039222"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65974"
                           xFract="0.8914677"
                           y3="0.91634"
                           yFract="0.2132938"
                           z3="1.04516"
                           zFract="0.24327885"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24874"
                           xFract="0.61086697"
                           y3="3.49621"
                           yFract="0.81380263"
                           z3="1.45361"
                           zFract="0.33835257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37481"
                           xFract="0.85830654"
                           y3="3.11298"
                           yFract="0.7245993"
                           z3="2.94973"
                           zFract="0.68660007"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.06012"
                           xFract="0.23976407"
                           y3="2.1670"
                           yFract="0.50440629"
                           z3="2.4737"
                           zFract="0.57579595"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00405"
                           xFract="0.00047135"
                           y3="3.85324"
                           yFract="0.89690747"
                           z3="4.22312"
                           zFract="0.98300336"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.31122"
                           xFract="0.73452216"
                           y3="1.93676"
                           yFract="0.45081399"
                           z3="1.95915"
                           zFract="0.45602565"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.17185"
                           xFract="0.48553469"
                           y3="0.03113"
                           yFract="0.00724604"
                           z3="0.42158"
                           zFract="0.09812995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O0O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.33948"
                           xFract="0.15589343"
                           y3="0.5920"
                           yFract="0.13779812"
                           z3="3.17207"
                           zFract="0.73835351"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21605"
                           xFract="0.3742953"
                           y3="1.75148"
                           yFract="0.4076869"
                           z3="0.99362"
                           zFract="0.23128204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91909"
                           xFract="0.10696695"
                           y3="2.99024"
                           yFract="0.69602947"
                           z3="1.32437"
                           zFract="0.30826975"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59812"
                           xFract="0.41876196"
                           y3="3.11265"
                           yFract="0.72452249"
                           z3="2.89756"
                           zFract="0.67445661"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.0961"
                           xFract="0.59310219"
                           y3="1.37018"
                           yFract="0.31893281"
                           z3="3.22001"
                           zFract="0.74951236"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65798"
                           xFract="0.89126286"
                           y3="0.91489"
                           yFract="0.21295628"
                           z3="1.04721"
                           zFract="0.24375603"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25178"
                           xFract="0.61122078"
                           y3="3.49947"
                           yFract="0.81456145"
                           z3="1.45623"
                           zFract="0.33896242"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37357"
                           xFract="0.85816222"
                           y3="3.10918"
                           yFract="0.72371478"
                           z3="2.94623"
                           zFract="0.68578539"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.06035"
                           xFract="0.23979084"
                           y3="2.16231"
                           yFract="0.50331461"
                           z3="2.49274"
                           zFract="0.58022784"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.59185"
                           xFract="0.99994997"
                           y3="3.85032"
                           yFract="0.89622779"
                           z3="4.2226"
                           zFract="0.98288232"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.31895"
                           xFract="0.73542181"
                           y3="1.93318"
                           yFract="0.44998069"
                           z3="1.94858"
                           zFract="0.4535653"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.17972"
                           xFract="0.48645063"
                           y3="0.02876"
                           yFract="0.00669438"
                           z3="0.43381"
                           zFract="0.10097669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.34407"
                           xFract="0.15642763"
                           y3="0.58583"
                           yFract="0.13636194"
                           z3="3.17013"
                           zFract="0.73790194"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21277"
                           xFract="0.37391356"
                           y3="1.76502"
                           yFract="0.41083857"
                           z3="0.99536"
                           zFract="0.23168705"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91353"
                           xFract="0.10631986"
                           y3="2.98649"
                           yFract="0.69515659"
                           z3="1.32562"
                           zFract="0.30856071"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5963"
                           xFract="0.41855014"
                           y3="3.10872"
                           yFract="0.72360771"
                           z3="2.89423"
                           zFract="0.6736815"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.09895"
                           xFract="0.59343388"
                           y3="1.37578"
                           yFract="0.32023631"
                           z3="3.21633"
                           zFract="0.74865578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65617"
                           xFract="0.89105221"
                           y3="0.91332"
                           yFract="0.21259084"
                           z3="1.04927"
                           zFract="0.24423553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25536"
                           xFract="0.61163743"
                           y3="3.50257"
                           yFract="0.81528303"
                           z3="1.45896"
                           zFract="0.33959788"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37238"
                           xFract="0.85802372"
                           y3="3.10525"
                           yFract="0.72280001"
                           z3="2.94271"
                           zFract="0.68496605"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.06026"
                           xFract="0.23978036"
                           y3="2.15721"
                           yFract="0.5021275"
                           z3="2.51229"
                           zFract="0.58477844"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58721"
                           xFract="0.99940995"
                           y3="3.84794"
                           yFract="0.8956738"
                           z3="4.22206"
                           zFract="0.98275662"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.32727"
                           xFract="0.73639012"
                           y3="1.92995"
                           yFract="0.44922885"
                           z3="1.93746"
                           zFract="0.45097693"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.18663"
                           xFract="0.48725484"
                           y3="0.02803"
                           yFract="0.00652446"
                           z3="0.44452"
                           zFract="0.10346963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.34865"
                           xFract="0.15696067"
                           y3="0.57944"
                           yFract="0.13487456"
                           z3="3.16824"
                           zFract="0.73746201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20948"
                           xFract="0.37353066"
                           y3="1.77874"
                           yFract="0.41403214"
                           z3="0.99703"
                           zFract="0.23207577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90775"
                           xFract="0.10564716"
                           y3="2.98264"
                           yFract="0.69426044"
                           z3="1.32682"
                           zFract="0.30884003"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59431"
                           xFract="0.41831854"
                           y3="3.10495"
                           yFract="0.72273018"
                           z3="2.89119"
                           zFract="0.67297389"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.10188"
                           xFract="0.59377488"
                           y3="1.38126"
                           yFract="0.32151187"
                           z3="3.21275"
                           zFract="0.74782247"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65432"
                           xFract="0.8908369"
                           y3="0.91159"
                           yFract="0.21218815"
                           z3="1.05133"
                           zFract="0.24471503"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25952"
                           xFract="0.61212159"
                           y3="3.50548"
                           yFract="0.81596038"
                           z3="1.46182"
                           zFract="0.34026359"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37125"
                           xFract="0.85789221"
                           y3="3.10119"
                           yFract="0.72185498"
                           z3="2.9392"
                           zFract="0.68414903"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05978"
                           xFract="0.2397245"
                           y3="2.15173"
                           yFract="0.50085193"
                           z3="2.53225"
                           zFract="0.58942447"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58241"
                           xFract="0.9988513"
                           y3="3.84611"
                           yFract="0.89524784"
                           z3="4.22151"
                           zFract="0.9826286"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3361"
                           xFract="0.73741778"
                           y3="1.92708"
                           yFract="0.44856081"
                           z3="1.92583"
                           zFract="0.44826985"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.19245"
                           xFract="0.4879322"
                           y3="0.02905"
                           yFract="0.00676188"
                           z3="0.45361"
                           zFract="0.10558548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.35322"
                           xFract="0.15749254"
                           y3="0.5728"
                           yFract="0.13332899"
                           z3="3.16641"
                           zFract="0.73703604"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20616"
                           xFract="0.37314427"
                           y3="1.79262"
                           yFract="0.41726294"
                           z3="0.99862"
                           zFract="0.23244587"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90177"
                           xFract="0.10495119"
                           y3="2.97868"
                           yFract="0.69333868"
                           z3="1.32797"
                           zFract="0.30910771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59218"
                           xFract="0.41807064"
                           y3="3.10135"
                           yFract="0.72189222"
                           z3="2.88844"
                           zFract="0.67233378"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.1049"
                           xFract="0.59412636"
                           y3="1.38663"
                           yFract="0.32276183"
                           z3="3.20927"
                           zFract="0.74701244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65244"
                           xFract="0.8906181"
                           y3="0.9097"
                           yFract="0.21174822"
                           z3="1.05337"
                           zFract="0.24518987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2643"
                           xFract="0.6126779"
                           y3="3.50818"
                           yFract="0.81658885"
                           z3="1.46481"
                           zFract="0.34095956"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37017"
                           xFract="0.85776652"
                           y3="3.0970"
                           yFract="0.72087968"
                           z3="2.93569"
                           zFract="0.68333202"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05883"
                           xFract="0.23961394"
                           y3="2.14594"
                           yFract="0.49950421"
                           z3="2.55255"
                           zFract="0.59414964"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57747"
                           xFract="0.99827637"
                           y3="3.84483"
                           yFract="0.89494989"
                           z3="4.22093"
                           zFract="0.9824936"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.34539"
                           xFract="0.73849899"
                           y3="1.92463"
                           yFract="0.44799053"
                           z3="1.91375"
                           zFract="0.44545802"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.19707"
                           xFract="0.48846989"
                           y3="0.03192"
                           yFract="0.00742993"
                           z3="0.46098"
                           zFract="0.10730097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.35775"
                           xFract="0.15801976"
                           y3="0.56589"
                           yFract="0.13172057"
                           z3="3.16465"
                           zFract="0.73662637"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20283"
                           xFract="0.37275671"
                           y3="1.80668"
                           yFract="0.42053565"
                           z3="1.00012"
                           zFract="0.23279502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89559"
                           xFract="0.10423194"
                           y3="2.97461"
                           yFract="0.69239132"
                           z3="1.3291"
                           zFract="0.30937074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5899"
                           xFract="0.41780529"
                           y3="3.09792"
                           yFract="0.72109383"
                           z3="2.88601"
                           zFract="0.67176815"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.10802"
                           xFract="0.59448948"
                           y3="1.39188"
                           yFract="0.32398386"
                           z3="3.20588"
                           zFract="0.74622336"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.65056"
                           xFract="0.8903993"
                           y3="0.90763"
                           yFract="0.21126639"
                           z3="1.05538"
                           zFract="0.24565773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26971"
                           xFract="0.61330753"
                           y3="3.51067"
                           yFract="0.81716844"
                           z3="1.46797"
                           zFract="0.34169511"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36916"
                           xFract="0.85764897"
                           y3="3.09267"
                           yFract="0.7198718"
                           z3="2.93219"
                           zFract="0.68251734"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05736"
                           xFract="0.23944285"
                           y3="2.13991"
                           yFract="0.49810063"
                           z3="2.57308"
                           zFract="0.59892835"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57239"
                           xFract="0.99768514"
                           y3="3.84412"
                           yFract="0.89478463"
                           z3="4.22033"
                           zFract="0.98235394"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35503"
                           xFract="0.73962092"
                           y3="1.92262"
                           yFract="0.44752266"
                           z3="1.90125"
                           zFract="0.44254843"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.20041"
                           xFract="0.48885861"
                           y3="0.03673"
                           yFract="0.00854954"
                           z3="0.46658"
                           zFract="0.10860447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.36224"
                           xFract="0.15854232"
                           y3="0.5587"
                           yFract="0.13004697"
                           z3="3.16296"
                           zFract="0.736233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19948"
                           xFract="0.37236683"
                           y3="1.8209"
                           yFract="0.4238456"
                           z3="1.00153"
                           zFract="0.23312322"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88923"
                           xFract="0.10349174"
                           y3="2.97041"
                           yFract="0.6914137"
                           z3="1.33021"
                           zFract="0.30962911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58749"
                           xFract="0.41752481"
                           y3="3.09469"
                           yFract="0.72034199"
                           z3="2.8839"
                           zFract="0.67127701"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.11124"
                           xFract="0.59486423"
                           y3="1.3970"
                           yFract="0.32517563"
                           z3="3.2026"
                           zFract="0.74545989"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64867"
                           xFract="0.89017933"
                           y3="0.90536"
                           yFract="0.21073801"
                           z3="1.05735"
                           zFract="0.24611628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27576"
                           xFract="0.61401165"
                           y3="3.51295"
                           yFract="0.81769915"
                           z3="1.47127"
                           zFract="0.34246324"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36822"
                           xFract="0.85753957"
                           y3="3.08821"
                           yFract="0.71883366"
                           z3="2.92871"
                           zFract="0.68170731"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05532"
                           xFract="0.23920543"
                           y3="2.1337"
                           yFract="0.49665514"
                           z3="2.59375"
                           zFract="0.60373964"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56718"
                           xFract="0.99707878"
                           y3="3.84398"
                           yFract="0.89475204"
                           z3="4.21972"
                           zFract="0.98221195"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36494"
                           xFract="0.74077428"
                           y3="1.92109"
                           yFract="0.44716653"
                           z3="1.88842"
                           zFract="0.43956203"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.20244"
                           xFract="0.48909487"
                           y3="0.04352"
                           yFract="0.01013002"
                           z3="0.47039"
                           zFract="0.10949131"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.36668"
                           xFract="0.15905906"
                           y3="0.55121"
                           yFract="0.12830355"
                           z3="3.16136"
                           zFract="0.73586057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1961"
                           xFract="0.37197345"
                           y3="1.83528"
                           yFract="0.42719279"
                           z3="1.00283"
                           zFract="0.23342582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8827"
                           xFract="0.10273176"
                           y3="2.96608"
                           yFract="0.69040581"
                           z3="1.33132"
                           zFract="0.30988748"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58495"
                           xFract="0.41722919"
                           y3="3.09167"
                           yFract="0.71963903"
                           z3="2.88212"
                           zFract="0.67086269"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.11459"
                           xFract="0.59525412"
                           y3="1.4020"
                           yFract="0.32633946"
                           z3="3.1994"
                           zFract="0.74471503"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64682"
                           xFract="0.88996402"
                           y3="0.90288"
                           yFract="0.21016075"
                           z3="1.05927"
                           zFract="0.2465632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.28244"
                           xFract="0.6147891"
                           y3="3.51501"
                           yFract="0.81817865"
                           z3="1.47472"
                           zFract="0.34326628"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36736"
                           xFract="0.85743948"
                           y3="3.08363"
                           yFract="0.71776759"
                           z3="2.92525"
                           zFract="0.68090193"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05268"
                           xFract="0.23889818"
                           y3="2.12738"
                           yFract="0.49518405"
                           z3="2.61444"
                           zFract="0.60855559"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56187"
                           xFract="0.99646079"
                           y3="3.8444"
                           yFract="0.8948498"
                           z3="4.21908"
                           zFract="0.98206298"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37499"
                           xFract="0.74194394"
                           y3="1.92008"
                           yFract="0.44693144"
                           z3="1.87532"
                           zFract="0.43651278"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.20316"
                           xFract="0.48917866"
                           y3="0.05227"
                           yFract="0.01216674"
                           z3="0.4724"
                           zFract="0.10995917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.37104"
                           xFract="0.1595665"
                           y3="0.5434"
                           yFract="0.12648564"
                           z3="3.15987"
                           zFract="0.73551375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19272"
                           xFract="0.37158007"
                           y3="1.84979"
                           yFract="0.43057024"
                           z3="1.00401"
                           zFract="0.23370049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8760"
                           xFract="0.10195199"
                           y3="2.96161"
                           yFract="0.68936534"
                           z3="1.33243"
                           zFract="0.31014586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58229"
                           xFract="0.41691961"
                           y3="3.08888"
                           yFract="0.71898961"
                           z3="2.88069"
                           zFract="0.67052983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.11805"
                           xFract="0.59565681"
                           y3="1.40686"
                           yFract="0.32747071"
                           z3="3.1963"
                           zFract="0.74399345"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6450"
                           xFract="0.88975221"
                           y3="0.90018"
                           yFract="0.20953228"
                           z3="1.0611"
                           zFract="0.24698916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.28973"
                           xFract="0.61563753"
                           y3="3.51687"
                           yFract="0.8186116"
                           z3="1.47829"
                           zFract="0.34409726"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36658"
                           xFract="0.8573487"
                           y3="3.07893"
                           yFract="0.71667358"
                           z3="2.92183"
                           zFract="0.68010587"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.04942"
                           xFract="0.23851877"
                           y3="2.12106"
                           yFract="0.49371297"
                           z3="2.63507"
                           zFract="0.61335758"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55646"
                           xFract="0.99583115"
                           y3="3.84537"
                           yFract="0.89507559"
                           z3="4.21843"
                           zFract="0.98191168"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38506"
                           xFract="0.74311592"
                           y3="1.91964"
                           yFract="0.44682902"
                           z3="1.86204"
                           zFract="0.43342163"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.20262"
                           xFract="0.48911582"
                           y3="0.06297"
                           yFract="0.01465734"
                           z3="0.47265"
                           zFract="0.11001737"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.37532"
                           xFract="0.16006462"
                           y3="0.53527"
                           yFract="0.12459324"
                           z3="3.15848"
                           zFract="0.7351902"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.18931"
                           xFract="0.37118321"
                           y3="1.86442"
                           yFract="0.43397562"
                           z3="1.00507"
                           zFract="0.23394722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86917"
                           xFract="0.10115709"
                           y3="2.95701"
                           yFract="0.68829462"
                           z3="1.33354"
                           zFract="0.31040423"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57952"
                           xFract="0.41659723"
                           y3="3.08635"
                           yFract="0.71840071"
                           z3="2.87961"
                           zFract="0.67027844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.12163"
                           xFract="0.59607346"
                           y3="1.41157"
                           yFract="0.32856704"
                           z3="3.1933"
                           zFract="0.74329515"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64326"
                           xFract="0.8895497"
                           y3="0.89722"
                           yFract="0.20884329"
                           z3="1.06284"
                           zFract="0.24739418"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.29759"
                           xFract="0.61655231"
                           y3="3.51854"
                           yFract="0.81900032"
                           z3="1.48196"
                           zFract="0.34495152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3659"
                           xFract="0.85726956"
                           y3="3.07412"
                           yFract="0.71555397"
                           z3="2.91846"
                           zFract="0.67932144"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.04555"
                           xFract="0.23806836"
                           y3="2.11482"
                           yFract="0.4922605"
                           z3="2.65551"
                           zFract="0.61811534"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55098"
                           xFract="0.99519337"
                           y3="3.84689"
                           yFract="0.8954294"
                           z3="4.21777"
                           zFract="0.98175805"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3950"
                           xFract="0.74427277"
                           y3="1.91981"
                           yFract="0.44686859"
                           z3="1.84869"
                           zFract="0.43031419"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.2009"
                           xFract="0.48891564"
                           y3="0.07554"
                           yFract="0.01758323"
                           z3="0.47122"
                           zFract="0.10968451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.37948"
                           xFract="0.16054877"
                           y3="0.52681"
                           yFract="0.12262403"
                           z3="3.15721"
                           zFract="0.73489459"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1859"
                           xFract="0.37078634"
                           y3="1.87912"
                           yFract="0.4373973"
                           z3="1.0060"
                           zFract="0.23416369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86222"
                           xFract="0.10034822"
                           y3="2.95228"
                           yFract="0.68719363"
                           z3="1.33467"
                           zFract="0.31066725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57665"
                           xFract="0.41626321"
                           y3="3.08409"
                           yFract="0.71787466"
                           z3="2.8789"
                           zFract="0.67011318"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.12533"
                           xFract="0.59650408"
                           y3="1.41611"
                           yFract="0.32962381"
                           z3="3.1904"
                           zFract="0.74262013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64161"
                           xFract="0.88935767"
                           y3="0.89401"
                           yFract="0.20809611"
                           z3="1.06446"
                           zFract="0.24777126"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.30597"
                           xFract="0.6175276"
                           y3="3.52004"
                           yFract="0.81934947"
                           z3="1.48568"
                           zFract="0.34581741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36532"
                           xFract="0.85720206"
                           y3="3.06923"
                           yFract="0.71441574"
                           z3="2.91515"
                           zFract="0.67855099"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.04109"
                           xFract="0.23754929"
                           y3="2.10877"
                           yFract="0.49085226"
                           z3="2.67567"
                           zFract="0.62280792"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54545"
                           xFract="0.99454977"
                           y3="3.84893"
                           yFract="0.89590424"
                           z3="4.2171"
                           zFract="0.9816021"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.40468"
                           xFract="0.74539937"
                           y3="1.92064"
                           yFract="0.44706179"
                           z3="1.83536"
                           zFract="0.42721141"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.19811"
                           xFract="0.48859093"
                           y3="0.08987"
                           yFract="0.02091878"
                           z3="0.4682"
                           zFract="0.10898155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.38351"
                           xFract="0.1610178"
                           y3="0.51804"
                           yFract="0.12058266"
                           z3="3.15607"
                           zFract="0.73462923"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1825"
                           xFract="0.37039063"
                           y3="1.89385"
                           yFract="0.44082596"
                           z3="1.00677"
                           zFract="0.23434292"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85517"
                           xFract="0.09952772"
                           y3="2.94744"
                           yFract="0.68606703"
                           z3="1.33582"
                           zFract="0.31093494"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57368"
                           xFract="0.41591755"
                           y3="3.08211"
                           yFract="0.71741378"
                           z3="2.87856"
                           zFract="0.67003404"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.12915"
                           xFract="0.59694866"
                           y3="1.42048"
                           yFract="0.330641"
                           z3="3.18759"
                           zFract="0.74196605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64008"
                           xFract="0.8891796"
                           y3="0.89052"
                           yFract="0.20728375"
                           z3="1.06595"
                           zFract="0.24811808"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.3148"
                           xFract="0.61855527"
                           y3="3.52141"
                           yFract="0.81966836"
                           z3="1.48943"
                           zFract="0.34669029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36486"
                           xFract="0.85714852"
                           y3="3.06425"
                           yFract="0.71325656"
                           z3="2.91193"
                           zFract="0.67780148"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.03606"
                           xFract="0.23696388"
                           y3="2.10299"
                           yFract="0.48950686"
                           z3="2.69541"
                           zFract="0.62740274"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53989"
                           xFract="0.99390268"
                           y3="3.85146"
                           yFract="0.89649314"
                           z3="4.21643"
                           zFract="0.98144615"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.41393"
                           xFract="0.74647591"
                           y3="1.92217"
                           yFract="0.44741792"
                           z3="1.82217"
                           zFract="0.42414121"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.19441"
                           xFract="0.48816031"
                           y3="0.10583"
                           yFract="0.02463374"
                           z3="0.46371"
                           zFract="0.10793643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.3874"
                           xFract="0.16147053"
                           y3="0.50895"
                           yFract="0.11846681"
                           z3="3.15507"
                           zFract="0.73439647"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.17909"
                           xFract="0.36999377"
                           y3="1.90855"
                           yFract="0.44424763"
                           z3="1.00739"
                           zFract="0.23448724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84805"
                           xFract="0.09869907"
                           y3="2.9425"
                           yFract="0.68491717"
                           z3="1.33698"
                           zFract="0.31120495"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57064"
                           xFract="0.41556374"
                           y3="3.08044"
                           yFract="0.71702506"
                           z3="2.87861"
                           zFract="0.67004568"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.13308"
                           xFract="0.59740605"
                           y3="1.42466"
                           yFract="0.33161396"
                           z3="3.1849"
                           zFract="0.74133991"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63869"
                           xFract="0.88901783"
                           y3="0.88677"
                           yFract="0.20641087"
                           z3="1.06727"
                           zFract="0.24842533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32402"
                           xFract="0.61962832"
                           y3="3.52266"
                           yFract="0.81995932"
                           z3="1.49314"
                           zFract="0.34755385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36452"
                           xFract="0.85710895"
                           y3="3.05923"
                           yFract="0.71208807"
                           z3="2.90882"
                           zFract="0.67707757"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.0305"
                           xFract="0.23631679"
                           y3="2.0976"
                           yFract="0.48825225"
                           z3="2.71462"
                           zFract="0.6318742"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53433"
                           xFract="0.99325558"
                           y3="3.85443"
                           yFract="0.89718446"
                           z3="4.21576"
                           zFract="0.98129019"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42261"
                           xFract="0.74748612"
                           y3="1.92443"
                           yFract="0.44794397"
                           z3="1.80922"
                           zFract="0.42112688"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.18994"
                           xFract="0.48764007"
                           y3="0.12325"
                           yFract="0.02868854"
                           z3="0.45788"
                           zFract="0.1065794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.39111"
                           xFract="0.16190231"
                           y3="0.49957"
                           yFract="0.11628346"
                           z3="3.15421"
                           zFract="0.73419629"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.17571"
                           xFract="0.36960039"
                           y3="1.92316"
                           yFract="0.44764836"
                           z3="1.00784"
                           zFract="0.23459199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84089"
                           xFract="0.09786576"
                           y3="2.93748"
                           yFract="0.68374867"
                           z3="1.33816"
                           zFract="0.31147961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56754"
                           xFract="0.41520295"
                           y3="3.07909"
                           yFract="0.71671082"
                           z3="2.87904"
                           zFract="0.67014577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.13711"
                           xFract="0.59787508"
                           y3="1.42862"
                           yFract="0.33253572"
                           z3="3.18233"
                           zFract="0.7407417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63747"
                           xFract="0.88887584"
                           y3="0.88273"
                           yFract="0.20547049"
                           z3="1.06843"
                           zFract="0.24869534"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33353"
                           xFract="0.62073513"
                           y3="3.52384"
                           yFract="0.82023399"
                           z3="1.49679"
                           zFract="0.34840345"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36431"
                           xFract="0.85708451"
                           y3="3.05418"
                           yFract="0.71091259"
                           z3="2.90583"
                           zFract="0.6763816"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.02446"
                           xFract="0.23561383"
                           y3="2.0927"
                           yFract="0.48711169"
                           z3="2.73319"
                           zFract="0.63619669"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5288"
                           xFract="0.99261198"
                           y3="3.85779"
                           yFract="0.89796656"
                           z3="4.2151"
                           zFract="0.98113657"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43057"
                           xFract="0.74841254"
                           y3="1.92744"
                           yFract="0.4486446"
                           z3="1.79662"
                           zFract="0.41819401"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.18488"
                           xFract="0.48705117"
                           y3="0.14195"
                           yFract="0.03304129"
                           z3="0.45086"
                           zFract="0.10494537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.39463"
                           xFract="0.16231198"
                           y3="0.48993"
                           yFract="0.11403958"
                           z3="3.1535"
                           zFract="0.73403102"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.17236"
                           xFract="0.3692105"
                           y3="1.93764"
                           yFract="0.45101883"
                           z3="1.00811"
                           zFract="0.23465483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83373"
                           xFract="0.09703245"
                           y3="2.93239"
                           yFract="0.68256389"
                           z3="1.33935"
                           zFract="0.3117566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56438"
                           xFract="0.41483518"
                           y3="3.07807"
                           yFract="0.7164734"
                           z3="2.87986"
                           zFract="0.67033663"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.14122"
                           xFract="0.59835341"
                           y3="1.43236"
                           yFract="0.33340627"
                           z3="3.17988"
                           zFract="0.74017142"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63644"
                           xFract="0.88875596"
                           y3="0.87842"
                           yFract="0.20446727"
                           z3="1.06939"
                           zFract="0.2489188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.34326"
                           xFract="0.62186754"
                           y3="3.52497"
                           yFract="0.82049701"
                           z3="1.50031"
                           zFract="0.34922279"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36423"
                           xFract="0.8570752"
                           y3="3.04914"
                           yFract="0.70973945"
                           z3="2.9030"
                           zFract="0.67572287"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.01801"
                           xFract="0.23486316"
                           y3="2.08838"
                           yFract="0.48610614"
                           z3="2.75102"
                           zFract="0.64034692"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52334"
                           xFract="0.99197653"
                           y3="3.8615"
                           yFract="0.89883012"
                           z3="4.21445"
                           zFract="0.98098527"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43769"
                           xFract="0.74924119"
                           y3="1.9312"
                           yFract="0.44951981"
                           z3="1.78447"
                           zFract="0.41536589"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.17939"
                           xFract="0.48641223"
                           y3="0.16173"
                           yFract="0.03764542"
                           z3="0.44279"
                           zFract="0.10306694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.39794"
                           xFract="0.16269721"
                           y3="0.48006"
                           yFract="0.11174217"
                           z3="3.15294"
                           zFract="0.73390067"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.16905"
                           xFract="0.36882527"
                           y3="1.9519"
                           yFract="0.45433809"
                           z3="1.00819"
                           zFract="0.23467345"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8266"
                           xFract="0.09620264"
                           y3="2.92727"
                           yFract="0.68137212"
                           z3="1.34054"
                           zFract="0.3120336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56119"
                           xFract="0.41446392"
                           y3="3.07738"
                           yFract="0.71631279"
                           z3="2.88106"
                           zFract="0.67061596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.1454"
                           xFract="0.5988399"
                           y3="1.43584"
                           yFract="0.3342163"
                           z3="3.17756"
                           zFract="0.7396314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6356"
                           xFract="0.8886582"
                           y3="0.87384"
                           yFract="0.20340119"
                           z3="1.07015"
                           zFract="0.2490957"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.35312"
                           xFract="0.62301509"
                           y3="3.52607"
                           yFract="0.82075306"
                           z3="1.50367"
                           zFract="0.35000489"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36431"
                           xFract="0.85708451"
                           y3="3.04412"
                           yFract="0.70857096"
                           z3="2.90033"
                           zFract="0.67510138"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.01121"
                           xFract="0.23407175"
                           y3="2.08471"
                           yFract="0.48525188"
                           z3="2.7680"
                           zFract="0.64429931"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51797"
                           xFract="0.99135155"
                           y3="3.86549"
                           yFract="0.89975886"
                           z3="4.21382"
                           zFract="0.98083862"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44386"
                           xFract="0.74995927"
                           y3="1.9357"
                           yFract="0.45056726"
                           z3="1.77287"
                           zFract="0.41266579"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.17365"
                           xFract="0.48574418"
                           y3="0.1824"
                           yFract="0.04245672"
                           z3="0.43381"
                           zFract="0.10097669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40103"
                           xFract="0.16305684"
                           y3="0.46999"
                           yFract="0.10939821"
                           z3="3.15253"
                           zFract="0.73380524"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.16579"
                           xFract="0.36844586"
                           y3="1.9659"
                           yFract="0.45759682"
                           z3="1.00809"
                           zFract="0.23465018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81953"
                           xFract="0.09537981"
                           y3="2.92213"
                           yFract="0.6801757"
                           z3="1.34174"
                           zFract="0.31231292"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55799"
                           xFract="0.41409149"
                           y3="3.07704"
                           yFract="0.71623365"
                           z3="2.88263"
                           zFract="0.6709814"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.14963"
                           xFract="0.5993322"
                           y3="1.43907"
                           yFract="0.33496814"
                           z3="3.17537"
                           zFract="0.73912164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63498"
                           xFract="0.88858604"
                           y3="0.86901"
                           yFract="0.20227693"
                           z3="1.0707"
                           zFract="0.24922372"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.36302"
                           xFract="0.62416728"
                           y3="3.52719"
                           yFract="0.82101376"
                           z3="1.50684"
                           zFract="0.35074276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36453"
                           xFract="0.85711011"
                           y3="3.03916"
                           yFract="0.70741643"
                           z3="2.89786"
                           zFract="0.67452644"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.00411"
                           xFract="0.23324543"
                           y3="2.08176"
                           yFract="0.48456522"
                           z3="2.78406"
                           zFract="0.64803755"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51274"
                           xFract="0.99074286"
                           y3="3.86968"
                           yFract="0.90073416"
                           z3="4.21321"
                           zFract="0.98069664"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4490"
                           xFract="0.75055749"
                           y3="1.94091"
                           yFract="0.45177997"
                           z3="1.76188"
                           zFract="0.41010768"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1678"
                           xFract="0.48506334"
                           y3="0.20376"
                           yFract="0.04742862"
                           z3="0.42408"
                           zFract="0.09871187"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40389"
                           xFract="0.1633897"
                           y3="0.45976"
                           yFract="0.107017"
                           z3="3.15226"
                           zFract="0.73374239"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1626"
                           xFract="0.3680746"
                           y3="1.97957"
                           yFract="0.46077875"
                           z3="1.00779"
                           zFract="0.23458035"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81255"
                           xFract="0.09456745"
                           y3="2.91699"
                           yFract="0.67897928"
                           z3="1.34294"
                           zFract="0.31259224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55478"
                           xFract="0.4137179"
                           y3="3.07705"
                           yFract="0.71623598"
                           z3="2.88458"
                           zFract="0.6714353"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.15389"
                           xFract="0.59982799"
                           y3="1.44202"
                           yFract="0.3356548"
                           z3="3.17333"
                           zFract="0.73864679"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63457"
                           xFract="0.88853833"
                           y3="0.86395"
                           yFract="0.20109913"
                           z3="1.07104"
                           zFract="0.24930287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37288"
                           xFract="0.62531482"
                           y3="3.52833"
                           yFract="0.82127911"
                           z3="1.50978"
                           zFract="0.3514271"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36491"
                           xFract="0.85715434"
                           y3="3.03429"
                           yFract="0.70628286"
                           z3="2.8956"
                           zFract="0.67400039"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.99677"
                           xFract="0.23239117"
                           y3="2.07958"
                           yFract="0.48405779"
                           z3="2.79914"
                           zFract="0.65154768"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50767"
                           xFract="0.9901528"
                           y3="3.8740"
                           yFract="0.90173971"
                           z3="4.21262"
                           zFract="0.9805593"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45305"
                           xFract="0.75102884"
                           y3="1.94677"
                           yFract="0.45314399"
                           z3="1.75155"
                           zFract="0.4077032"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16198"
                           xFract="0.48438599"
                           y3="0.22563"
                           yFract="0.05251924"
                           z3="0.4137"
                           zFract="0.09629575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40652"
                           xFract="0.16369578"
                           y3="0.44942"
                           yFract="0.10461019"
                           z3="3.15214"
                           zFract="0.73371446"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.15948"
                           xFract="0.36771148"
                           y3="1.99287"
                           yFract="0.46387455"
                           z3="1.0073"
                           zFract="0.23446629"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80568"
                           xFract="0.09376789"
                           y3="2.91188"
                           yFract="0.67778984"
                           z3="1.34414"
                           zFract="0.31287156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55157"
                           xFract="0.41334431"
                           y3="3.0774"
                           yFract="0.71631745"
                           z3="2.88688"
                           zFract="0.67197066"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.15817"
                           xFract="0.60032611"
                           y3="1.4447"
                           yFract="0.33627862"
                           z3="3.17144"
                           zFract="0.73820686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63436"
                           xFract="0.88851388"
                           y3="0.85867"
                           yFract="0.19987012"
                           z3="1.07117"
                           zFract="0.24933312"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38263"
                           xFract="0.62644956"
                           y3="3.52953"
                           yFract="0.82155843"
                           z3="1.51247"
                           zFract="0.35205324"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36545"
                           xFract="0.85721719"
                           y3="3.02953"
                           yFract="0.70517489"
                           z3="2.89356"
                           zFract="0.67352554"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.98925"
                           xFract="0.23151597"
                           y3="2.07818"
                           yFract="0.48373191"
                           z3="2.81319"
                           zFract="0.65481805"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50279"
                           xFract="0.98958485"
                           y3="3.87839"
                           yFract="0.90276156"
                           z3="4.21206"
                           zFract="0.98042895"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45601"
                           xFract="0.75137333"
                           y3="1.95321"
                           yFract="0.45464301"
                           z3="1.74193"
                           zFract="0.40546398"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15632"
                           xFract="0.48372726"
                           y3="0.24783"
                           yFract="0.05768667"
                           z3="0.40281"
                           zFract="0.09376091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40891"
                           xFract="0.16397394"
                           y3="0.4390"
                           yFract="0.10218475"
                           z3="3.15216"
                           zFract="0.73371911"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.15644"
                           xFract="0.36735768"
                           y3="2.00575"
                           yFract="0.46687259"
                           z3="1.00661"
                           zFract="0.23430568"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79896"
                           xFract="0.0929858"
                           y3="2.90682"
                           yFract="0.67661204"
                           z3="1.34532"
                           zFract="0.31314622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5484"
                           xFract="0.41297537"
                           y3="3.07808"
                           yFract="0.71647573"
                           z3="2.88952"
                           zFract="0.67258517"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.16244"
                           xFract="0.60082307"
                           y3="1.44709"
                           yFract="0.33683493"
                           z3="3.16969"
                           zFract="0.73779952"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63436"
                           xFract="0.88851388"
                           y3="0.85322"
                           yFract="0.19860154"
                           z3="1.07111"
                           zFract="0.24931916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.3922"
                           xFract="0.62756335"
                           y3="3.53081"
                           yFract="0.82185637"
                           z3="1.51489"
                           zFract="0.35261654"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36615"
                           xFract="0.85729865"
                           y3="3.0249"
                           yFract="0.70409717"
                           z3="2.89176"
                           zFract="0.67310656"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.98159"
                           xFract="0.23062447"
                           y3="2.07757"
                           yFract="0.48358993"
                           z3="2.82617"
                           zFract="0.65783937"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49813"
                           xFract="0.9890425"
                           y3="3.88276"
                           yFract="0.90377875"
                           z3="4.21151"
                           zFract="0.98030093"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45788"
                           xFract="0.75159097"
                           y3="1.96013"
                           yFract="0.45625376"
                           z3="1.73303"
                           zFract="0.40339235"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1509"
                           xFract="0.48309646"
                           y3="0.27022"
                           yFract="0.06289832"
                           z3="0.39149"
                           zFract="0.09112599"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO4O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s2s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41108"
                           xFract="0.16422649"
                           y3="0.42855"
                           yFract="0.09975234"
                           z3="3.15231"
                           zFract="0.73375403"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.15349"
                           xFract="0.36701435"
                           y3="2.01819"
                           yFract="0.46976822"
                           z3="1.00572"
                           zFract="0.23409852"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7924"
                           xFract="0.09222232"
                           y3="2.90182"
                           yFract="0.6754482"
                           z3="1.34649"
                           zFract="0.31341856"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.54525"
                           xFract="0.41260876"
                           y3="3.07909"
                           yFract="0.71671082"
                           z3="2.89248"
                           zFract="0.67327416"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.16669"
                           xFract="0.6013177"
                           y3="1.44919"
                           yFract="0.33732374"
                           z3="3.1681"
                           zFract="0.73742942"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63454"
                           xFract="0.88853483"
                           y3="0.84762"
                           yFract="0.19729804"
                           z3="1.07085"
                           zFract="0.24925864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.40154"
                           xFract="0.62865038"
                           y3="3.53218"
                           yFract="0.82217526"
                           z3="1.51702"
                           zFract="0.35311233"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36702"
                           xFract="0.85739991"
                           y3="3.02043"
                           yFract="0.7030567"
                           z3="2.89022"
                           zFract="0.6727481"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.97384"
                           xFract="0.2297225"
                           y3="2.07775"
                           yFract="0.48363182"
                           z3="2.83806"
                           zFract="0.66060697"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.4937"
                           xFract="0.98852692"
                           y3="3.88704"
                           yFract="0.90477499"
                           z3="4.21098"
                           zFract="0.98017757"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45869"
                           xFract="0.75168524"
                           y3="1.96741"
                           yFract="0.4579483"
                           z3="1.72484"
                           zFract="0.40148599"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14582"
                           xFract="0.48250523"
                           y3="0.29266"
                           yFract="0.06812162"
                           z3="0.37983"
                           zFract="0.08841192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41302"
                           xFract="0.16445228"
                           y3="0.41809"
                           yFract="0.09731759"
                           z3="3.15257"
                           zFract="0.73381455"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.15062"
                           xFract="0.36668033"
                           y3="2.03017"
                           yFract="0.47255677"
                           z3="1.00465"
                           zFract="0.23384946"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78602"
                           xFract="0.09147979"
                           y3="2.89689"
                           yFract="0.67430066"
                           z3="1.34765"
                           zFract="0.31368857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.54215"
                           xFract="0.41224798"
                           y3="3.08042"
                           yFract="0.7170204"
                           z3="2.89576"
                           zFract="0.67403763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.17091"
                           xFract="0.60180884"
                           y3="1.45101"
                           yFract="0.33774738"
                           z3="3.16665"
                           zFract="0.73709191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6349"
                           xFract="0.88857673"
                           y3="0.8419"
                           yFract="0.19596661"
                           z3="1.07043"
                           zFract="0.24916088"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41059"
                           xFract="0.62970365"
                           y3="3.53367"
                           yFract="0.82252209"
                           z3="1.51886"
                           zFract="0.35354062"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36805"
                           xFract="0.85751978"
                           y3="3.01611"
                           yFract="0.70205115"
                           z3="2.88893"
                           zFract="0.67244783"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.96601"
                           xFract="0.22881121"
                           y3="2.07867"
                           yFract="0.48384597"
                           z3="2.84888"
                           zFract="0.66312551"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48952"
                           xFract="0.98804044"
                           y3="3.89117"
                           yFract="0.90573632"
                           z3="4.21046"
                           zFract="0.98005653"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45851"
                           xFract="0.75166429"
                           y3="1.97495"
                           yFract="0.45970337"
                           z3="1.71735"
                           zFract="0.39974256"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14115"
                           xFract="0.48196172"
                           y3="0.31505"
                           yFract="0.07333327"
                           z3="0.36792"
                           zFract="0.08563967"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41476"
                           xFract="0.16465478"
                           y3="0.40768"
                           yFract="0.09489449"
                           z3="3.15295"
                           zFract="0.733903"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.14785"
                           xFract="0.36635794"
                           y3="2.04166"
                           yFract="0.47523126"
                           z3="1.00339"
                           zFract="0.23355617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77982"
                           xFract="0.09075822"
                           y3="2.89205"
                           yFract="0.67317407"
                           z3="1.34878"
                           zFract="0.3139516"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5391"
                           xFract="0.41189301"
                           y3="3.08206"
                           yFract="0.71740214"
                           z3="2.89932"
                           zFract="0.67486628"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.17508"
                           xFract="0.60229416"
                           y3="1.45255"
                           yFract="0.33810584"
                           z3="3.16535"
                           zFract="0.73678931"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63539"
                           xFract="0.88863376"
                           y3="0.83608"
                           yFract="0.19461191"
                           z3="1.06984"
                           zFract="0.24902354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41933"
                           xFract="0.63072084"
                           y3="3.53529"
                           yFract="0.82289917"
                           z3="1.52041"
                           zFract="0.35390141"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.36924"
                           xFract="0.85765828"
                           y3="3.01197"
                           yFract="0.7010875"
                           z3="2.88791"
                           zFract="0.67221041"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.95814"
                           xFract="0.22789528"
                           y3="2.0803"
                           yFract="0.48422538"
                           z3="2.85861"
                           zFract="0.66539033"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48561"
                           xFract="0.98758538"
                           y3="3.89508"
                           yFract="0.90664644"
                           z3="4.20994"
                           zFract="0.97993549"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45743"
                           xFract="0.7515386"
                           y3="1.98261"
                           yFract="0.46148636"
                           z3="1.71053"
                           zFract="0.39815509"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13693"
                           xFract="0.48147058"
                           y3="0.3373"
                           yFract="0.07851234"
                           z3="0.35579"
                           zFract="0.0828162"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41629"
                           xFract="0.16483285"
                           y3="0.39732"
                           yFract="0.09248302"
                           z3="3.15342"
                           zFract="0.7340124"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.14517"
                           xFract="0.36604604"
                           y3="2.05267"
                           yFract="0.47779402"
                           z3="1.00194"
                           zFract="0.23321866"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77382"
                           xFract="0.09005992"
                           y3="2.88731"
                           yFract="0.67207075"
                           z3="1.34989"
                           zFract="0.31420997"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53609"
                           xFract="0.41154269"
                           y3="3.08399"
                           yFract="0.71785138"
                           z3="2.90316"
                           zFract="0.67576011"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.1792"
                           xFract="0.60277366"
                           y3="1.45381"
                           yFract="0.33839912"
                           z3="3.16419"
                           zFract="0.7365193"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63602"
                           xFract="0.88870708"
                           y3="0.83021"
                           yFract="0.19324557"
                           z3="1.06911"
                           zFract="0.24885362"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.42771"
                           xFract="0.63169613"
                           y3="3.53705"
                           yFract="0.82330884"
                           z3="1.52167"
                           zFract="0.3541947"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37059"
                           xFract="0.8578154"
                           y3="3.00801"
                           yFract="0.70016574"
                           z3="2.88716"
                           zFract="0.67203583"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.95022"
                           xFract="0.22697352"
                           y3="2.08259"
                           yFract="0.48475842"
                           z3="2.86729"
                           zFract="0.66741075"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48197"
                           xFract="0.98716174"
                           y3="3.89872"
                           yFract="0.90749371"
                           z3="4.20942"
                           zFract="0.97981445"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45552"
                           xFract="0.75131631"
                           y3="1.99025"
                           yFract="0.4632647"
                           z3="1.70434"
                           zFract="0.39671426"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1332"
                           xFract="0.48103647"
                           y3="0.35934"
                           yFract="0.08364253"
                           z3="0.3435"
                           zFract="0.0799555"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41764"
                           xFract="0.16498997"
                           y3="0.38706"
                           yFract="0.09009483"
                           z3="3.15399"
                           zFract="0.73414508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.14259"
                           xFract="0.36574577"
                           y3="2.06321"
                           yFract="0.48024739"
                           z3="1.00033"
                           zFract="0.2328439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76801"
                           xFract="0.08938373"
                           y3="2.88266"
                           yFract="0.67098838"
                           z3="1.35097"
                           zFract="0.31446136"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53315"
                           xFract="0.41120052"
                           y3="3.0862"
                           yFract="0.7183658"
                           z3="2.90727"
                           zFract="0.67671678"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.18325"
                           xFract="0.60324501"
                           y3="1.4548"
                           yFract="0.33862956"
                           z3="3.16317"
                           zFract="0.73628188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63674"
                           xFract="0.88879088"
                           y3="0.82431"
                           yFract="0.19187224"
                           z3="1.06826"
                           zFract="0.24865577"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.43573"
                           xFract="0.63262953"
                           y3="3.53897"
                           yFract="0.82375575"
                           z3="1.52263"
                           zFract="0.35441816"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.3721"
                           xFract="0.85799114"
                           y3="3.00424"
                           yFract="0.69928821"
                           z3="2.88667"
                           zFract="0.67192178"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.94226"
                           xFract="0.22604711"
                           y3="2.08548"
                           yFract="0.48543111"
                           z3="2.87495"
                           zFract="0.66919375"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47863"
                           xFract="0.98677302"
                           y3="3.90203"
                           yFract="0.90826417"
                           z3="4.20888"
                           zFract="0.97968875"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4529"
                           xFract="0.75101138"
                           y3="1.99776"
                           yFract="0.46501278"
                           z3="1.69874"
                           zFract="0.39541077"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12999"
                           xFract="0.48066288"
                           y3="0.38112"
                           yFract="0.08871219"
                           z3="0.33109"
                           zFract="0.07706686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41881"
                           xFract="0.16512614"
                           y3="0.37689"
                           yFract="0.08772759"
                           z3="3.15463"
                           zFract="0.73429405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.14009"
                           xFract="0.36545481"
                           y3="2.07328"
                           yFract="0.48259135"
                           z3="0.99855"
                           zFract="0.23242958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7624"
                           xFract="0.08873082"
                           y3="2.8781"
                           yFract="0.66992696"
                           z3="1.35203"
                           zFract="0.31470809"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53026"
                           xFract="0.41086418"
                           y3="3.08868"
                           yFract="0.71894306"
                           z3="2.91162"
                           zFract="0.67772932"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.18724"
                           xFract="0.60370938"
                           y3="1.45553"
                           yFract="0.33879948"
                           z3="3.16228"
                           zFract="0.73607472"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63755"
                           xFract="0.88888515"
                           y3="0.8184"
                           yFract="0.19049659"
                           z3="1.06731"
                           zFract="0.24843464"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.44336"
                           xFract="0.63351754"
                           y3="3.54107"
                           yFract="0.82424456"
                           z3="1.5233"
                           zFract="0.35457411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37377"
                           xFract="0.8581855"
                           y3="3.00065"
                           yFract="0.69845257"
                           z3="2.88645"
                           zFract="0.67187057"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.93427"
                           xFract="0.2251172"
                           y3="2.0889"
                           yFract="0.48622718"
                           z3="2.8816"
                           zFract="0.67074165"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47557"
                           xFract="0.98641689"
                           y3="3.90497"
                           yFract="0.90894851"
                           z3="4.20832"
                           zFract="0.9795584"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44967"
                           xFract="0.75063546"
                           y3="2.00499"
                           yFract="0.46669569"
                           z3="1.6937"
                           zFract="0.39423762"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1273"
                           xFract="0.48034981"
                           y3="0.40261"
                           yFract="0.09371436"
                           z3="0.31856"
                           zFract="0.07415028"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41983"
                           xFract="0.16524485"
                           y3="0.36684"
                           yFract="0.08538828"
                           z3="3.15535"
                           zFract="0.73446164"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.13767"
                           xFract="0.36517316"
                           y3="2.0829"
                           yFract="0.48483057"
                           z3="0.9966"
                           zFract="0.23197568"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75697"
                           xFract="0.08809885"
                           y3="2.87365"
                           yFract="0.66889115"
                           z3="1.35306"
                           zFract="0.31494784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52743"
                           xFract="0.41053481"
                           y3="3.09143"
                           yFract="0.71958317"
                           z3="2.91621"
                           zFract="0.67879772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.19116"
                           xFract="0.60416561"
                           y3="1.45602"
                           yFract="0.33891354"
                           z3="3.16152"
                           zFract="0.73589781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63841"
                           xFract="0.88898524"
                           y3="0.8125"
                           yFract="0.18912326"
                           z3="1.06627"
                           zFract="0.24819257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45061"
                           xFract="0.63436132"
                           y3="3.54336"
                           yFract="0.8247776"
                           z3="1.5237"
                           zFract="0.35466722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37559"
                           xFract="0.85839731"
                           y3="2.99724"
                           yFract="0.69765884"
                           z3="2.8865"
                           zFract="0.67188221"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.92623"
                           xFract="0.22418148"
                           y3="2.09281"
                           yFract="0.4871373"
                           z3="2.8873"
                           zFract="0.67206842"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47281"
                           xFract="0.98609567"
                           y3="3.9075"
                           yFract="0.90953741"
                           z3="4.20773"
                           zFract="0.97942107"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44592"
                           xFract="0.75019902"
                           y3="2.01183"
                           yFract="0.46828782"
                           z3="1.68917"
                           zFract="0.39318319"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12514"
                           xFract="0.48009842"
                           y3="0.42379"
                           yFract="0.09864437"
                           z3="0.30595"
                           zFract="0.07121509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42072"
                           xFract="0.16534843"
                           y3="0.35691"
                           yFract="0.0830769"
                           z3="3.15613"
                           zFract="0.7346432"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.13534"
                           xFract="0.36490199"
                           y3="2.09209"
                           yFract="0.4869697"
                           z3="0.9945"
                           zFract="0.23148687"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75173"
                           xFract="0.087489"
                           y3="2.86929"
                           yFract="0.66787629"
                           z3="1.35406"
                           zFract="0.31518061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52466"
                           xFract="0.41021243"
                           y3="3.09443"
                           yFract="0.72028147"
                           z3="2.92103"
                           zFract="0.67991966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.19502"
                           xFract="0.60461485"
                           y3="1.45626"
                           yFract="0.3389694"
                           z3="3.16088"
                           zFract="0.73574884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63931"
                           xFract="0.88908998"
                           y3="0.80664"
                           yFract="0.18775925"
                           z3="1.06515"
                           zFract="0.24793187"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45746"
                           xFract="0.63515854"
                           y3="3.54586"
                           yFract="0.82535952"
                           z3="1.52383"
                           zFract="0.35469748"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37756"
                           xFract="0.85862659"
                           y3="2.99401"
                           yFract="0.696907"
                           z3="2.8868"
                           zFract="0.67195204"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.91813"
                           xFract="0.22323877"
                           y3="2.09712"
                           yFract="0.48814052"
                           z3="2.89206"
                           zFract="0.67317639"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47034"
                           xFract="0.9858082"
                           y3="3.90958"
                           yFract="0.91002156"
                           z3="4.20709"
                           zFract="0.9792721"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44175"
                           xFract="0.7497137"
                           y3="2.01816"
                           yFract="0.46976123"
                           z3="1.68511"
                           zFract="0.39223815"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12351"
                           xFract="0.47990871"
                           y3="0.44466"
                           yFract="0.10350221"
                           z3="0.29323"
                           zFract="0.06825429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42148"
                           xFract="0.16543688"
                           y3="0.34711"
                           yFract="0.08079578"
                           z3="3.15697"
                           zFract="0.73483872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.13308"
                           xFract="0.36463896"
                           y3="2.10087"
                           yFract="0.4890134"
                           z3="0.99225"
                           zFract="0.23096315"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74667"
                           xFract="0.0869001"
                           y3="2.86501"
                           yFract="0.66688004"
                           z3="1.35503"
                           zFract="0.31540639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52194"
                           xFract="0.40989586"
                           y3="3.09767"
                           yFract="0.72103564"
                           z3="2.92607"
                           zFract="0.6810928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.19881"
                           xFract="0.60505594"
                           y3="1.45628"
                           yFract="0.33897406"
                           z3="3.16035"
                           zFract="0.73562548"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64023"
                           xFract="0.88919706"
                           y3="0.80083"
                           yFract="0.18640687"
                           z3="1.06398"
                           zFract="0.24765953"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.46391"
                           xFract="0.63590922"
                           y3="3.54857"
                           yFract="0.82599032"
                           z3="1.52369"
                           zFract="0.35466489"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.37969"
                           xFract="0.85887449"
                           y3="2.99094"
                           yFract="0.6961924"
                           z3="2.88737"
                           zFract="0.67208472"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.90997"
                           xFract="0.22228908"
                           y3="2.1018"
                           yFract="0.48922987"
                           z3="2.89593"
                           zFract="0.6740772"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46818"
                           xFract="0.98555681"
                           y3="3.91117"
                           yFract="0.91039166"
                           z3="4.2064"
                           zFract="0.97911149"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43728"
                           xFract="0.74919347"
                           y3="2.02388"
                           yFract="0.47109266"
                           z3="1.68151"
                           zFract="0.39140019"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12241"
                           xFract="0.47978069"
                           y3="0.46522"
                           yFract="0.10828791"
                           z3="0.28042"
                           zFract="0.06527255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42213"
                           xFract="0.16551253"
                           y3="0.33743"
                           yFract="0.0785426"
                           z3="3.15787"
                           zFract="0.73504821"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.13089"
                           xFract="0.36438408"
                           y3="2.10927"
                           yFract="0.49096864"
                           z3="0.98986"
                           zFract="0.23040683"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74178"
                           xFract="0.08633099"
                           y3="2.86082"
                           yFract="0.66590475"
                           z3="1.35597"
                           zFract="0.31562519"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51926"
                           xFract="0.40958396"
                           y3="3.10115"
                           yFract="0.72184566"
                           z3="2.93133"
                           zFract="0.68231716"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.20254"
                           xFract="0.60549005"
                           y3="1.45607"
                           yFract="0.33892518"
                           z3="3.15992"
                           zFract="0.73552539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64115"
                           xFract="0.88930413"
                           y3="0.79507"
                           yFract="0.18506613"
                           z3="1.06277"
                           zFract="0.24737788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.46998"
                           xFract="0.63661567"
                           y3="3.55153"
                           yFract="0.82667931"
                           z3="1.5233"
                           zFract="0.35457411"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38196"
                           xFract="0.85913868"
                           y3="2.98803"
                           yFract="0.69551505"
                           z3="2.88818"
                           zFract="0.67227326"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.90172"
                           xFract="0.22132892"
                           y3="2.10677"
                           yFract="0.49038672"
                           z3="2.89892"
                           zFract="0.67477318"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46633"
                           xFract="0.9853415"
                           y3="3.91224"
                           yFract="0.91064072"
                           z3="4.20566"
                           zFract="0.97893924"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43257"
                           xFract="0.7486453"
                           y3="2.0289"
                           yFract="0.47226115"
                           z3="1.67834"
                           zFract="0.39066232"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12182"
                           xFract="0.47971203"
                           y3="0.48549"
                           yFract="0.1130061"
                           z3="0.26752"
                           zFract="0.06226985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42268"
                           xFract="0.16557654"
                           y3="0.32789"
                           yFract="0.076322"
                           z3="3.15881"
                           zFract="0.73526702"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.12876"
                           xFract="0.36413618"
                           y3="2.11732"
                           yFract="0.49284242"
                           z3="0.98732"
                           zFract="0.2298156"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73703"
                           xFract="0.08577816"
                           y3="2.8567"
                           yFract="0.66494575"
                           z3="1.35689"
                           zFract="0.31583934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51664"
                           xFract="0.40927903"
                           y3="3.10486"
                           yFract="0.72270923"
                           z3="2.9368"
                           zFract="0.68359039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.20621"
                           xFract="0.60591718"
                           y3="1.45566"
                           yFract="0.33882974"
                           z3="3.15959"
                           zFract="0.73544857"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64205"
                           xFract="0.88940887"
                           y3="0.78939"
                           yFract="0.18374401"
                           z3="1.06152"
                           zFract="0.24708692"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.47566"
                           xFract="0.63727672"
                           y3="3.55474"
                           yFract="0.82742649"
                           z3="1.52266"
                           zFract="0.35442514"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38438"
                           xFract="0.85942033"
                           y3="2.98528"
                           yFract="0.69487494"
                           z3="2.88925"
                           zFract="0.67252232"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.89338"
                           xFract="0.22035828"
                           y3="2.11199"
                           yFract="0.49160177"
                           z3="2.90109"
                           zFract="0.67527828"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46478"
                           xFract="0.98516111"
                           y3="3.91277"
                           yFract="0.91076409"
                           z3="4.20485"
                           zFract="0.9787507"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42772"
                           xFract="0.74808084"
                           y3="2.03313"
                           yFract="0.47324576"
                           z3="1.67558"
                           zFract="0.39001988"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12173"
                           xFract="0.47970155"
                           y3="0.50548"
                           yFract="0.11765911"
                           z3="0.25451"
                           zFract="0.05924155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42314"
                           xFract="0.16563008"
                           y3="0.31846"
                           yFract="0.07412701"
                           z3="3.15979"
                           zFract="0.73549513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.12669"
                           xFract="0.36389527"
                           y3="2.12505"
                           yFract="0.49464171"
                           z3="0.98465"
                           zFract="0.22919412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73244"
                           xFract="0.08524396"
                           y3="2.85264"
                           yFract="0.66400071"
                           z3="1.35777"
                           zFract="0.31604417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51406"
                           xFract="0.40897876"
                           y3="3.10881"
                           yFract="0.72362866"
                           z3="2.94249"
                           zFract="0.68491484"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.20983"
                           xFract="0.60633849"
                           y3="1.45504"
                           yFract="0.33868543"
                           z3="3.15935"
                           zFract="0.73539271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64293"
                           xFract="0.88951129"
                           y3="0.78378"
                           yFract="0.18243819"
                           z3="1.06025"
                           zFract="0.24679131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.48096"
                           xFract="0.63789356"
                           y3="3.55822"
                           yFract="0.82823652"
                           z3="1.52177"
                           zFract="0.35421798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38695"
                           xFract="0.85971943"
                           y3="2.98266"
                           yFract="0.69426509"
                           z3="2.89055"
                           zFract="0.67282492"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.88492"
                           xFract="0.21937367"
                           y3="2.11743"
                           yFract="0.49286802"
                           z3="2.90244"
                           zFract="0.67559252"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46353"
                           xFract="0.98501563"
                           y3="3.91274"
                           yFract="0.91075711"
                           z3="4.20397"
                           zFract="0.97854587"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4228"
                           xFract="0.74750824"
                           y3="2.0365"
                           yFract="0.47403018"
                           z3="1.67321"
                           zFract="0.38946822"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12213"
                           xFract="0.4797481"
                           y3="0.52521"
                           yFract="0.1222516"
                           z3="0.24137"
                           zFract="0.05618299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42353"
                           xFract="0.16567547"
                           y3="0.30914"
                           yFract="0.07195762"
                           z3="3.16081"
                           zFract="0.73573255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.12466"
                           xFract="0.36365901"
                           y3="2.13247"
                           yFract="0.49636884"
                           z3="0.98184"
                           zFract="0.22854004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72798"
                           xFract="0.08472489"
                           y3="2.84865"
                           yFract="0.66307197"
                           z3="1.35863"
                           zFract="0.31624435"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51151"
                           xFract="0.40868198"
                           y3="3.11299"
                           yFract="0.72460163"
                           z3="2.94838"
                           zFract="0.68628584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.21341"
                           xFract="0.60675514"
                           y3="1.45424"
                           yFract="0.33849921"
                           z3="3.15918"
                           zFract="0.73535314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64377"
                           xFract="0.88960905"
                           y3="0.77825"
                           yFract="0.18115099"
                           z3="1.05896"
                           zFract="0.24649104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.4859"
                           xFract="0.63846849"
                           y3="3.56199"
                           yFract="0.82911405"
                           z3="1.52065"
                           zFract="0.35395728"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.38965"
                           xFract="0.86003367"
                           y3="2.98017"
                           yFract="0.6936855"
                           z3="2.8921"
                           zFract="0.6731857"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.87634"
                           xFract="0.2183751"
                           y3="2.12302"
                           yFract="0.49416919"
                           z3="2.90299"
                           zFract="0.67572054"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.4626"
                           xFract="0.98490739"
                           y3="3.91212"
                           yFract="0.91061279"
                           z3="4.20302"
                           zFract="0.97832474"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.41787"
                           xFract="0.74693447"
                           y3="2.03896"
                           yFract="0.47460279"
                           z3="1.67124"
                           zFract="0.38900967"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1230"
                           xFract="0.47984936"
                           y3="0.5447"
                           yFract="0.12678823"
                           z3="0.22811"
                           zFract="0.0530965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42386"
                           xFract="0.16571388"
                           y3="0.29993"
                           yFract="0.06981383"
                           z3="3.16187"
                           zFract="0.73597928"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.12268"
                           xFract="0.36342857"
                           y3="2.13962"
                           yFract="0.49803312"
                           z3="0.97891"
                           zFract="0.22785803"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72364"
                           xFract="0.08421979"
                           y3="2.84469"
                           yFract="0.66215022"
                           z3="1.35946"
                           zFract="0.31643755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5090"
                           xFract="0.40838986"
                           y3="3.1174"
                           yFract="0.72562813"
                           z3="2.95449"
                           zFract="0.68770804"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.21696"
                           xFract="0.6071683"
                           y3="1.45325"
                           yFract="0.33826878"
                           z3="3.15907"
                           zFract="0.73532753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64456"
                           xFract="0.889701"
                           y3="0.77279"
                           yFract="0.17988008"
                           z3="1.05767"
                           zFract="0.24619077"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49048"
                           xFract="0.63900153"
                           y3="3.56605"
                           yFract="0.83005909"
                           z3="1.51929"
                           zFract="0.35364071"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39249"
                           xFract="0.8603642"
                           y3="2.97779"
                           yFract="0.69313152"
                           z3="2.89387"
                           zFract="0.6735977"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.86762"
                           xFract="0.21736024"
                           y3="2.12874"
                           yFract="0.49550062"
                           z3="2.90278"
                           zFract="0.67567166"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46197"
                           xFract="0.98483407"
                           y3="3.9109"
                           yFract="0.91032882"
                           z3="4.2020"
                           zFract="0.97808732"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.41299"
                           xFract="0.74636651"
                           y3="2.04046"
                           yFract="0.47495194"
                           z3="1.66966"
                           zFract="0.3886419"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12431"
                           xFract="0.48000182"
                           y3="0.56398"
                           yFract="0.13127598"
                           z3="0.21471"
                           zFract="0.04997742"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4s5;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42413"
                           xFract="0.1657453"
                           y3="0.29081"
                           yFract="0.067691"
                           z3="3.16296"
                           zFract="0.736233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.12074"
                           xFract="0.36320279"
                           y3="2.14652"
                           yFract="0.49963922"
                           z3="0.97585"
                           zFract="0.22714577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71942"
                           xFract="0.08372865"
                           y3="2.84078"
                           yFract="0.6612401"
                           z3="1.36026"
                           zFract="0.31662376"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50651"
                           xFract="0.40810007"
                           y3="3.12204"
                           yFract="0.72670817"
                           z3="2.96082"
                           zFract="0.68918146"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.22048"
                           xFract="0.60757797"
                           y3="1.45208"
                           yFract="0.33799644"
                           z3="3.15902"
                           zFract="0.7353159"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64529"
                           xFract="0.88978596"
                           y3="0.76742"
                           yFract="0.17863012"
                           z3="1.05638"
                           zFract="0.2458905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49471"
                           xFract="0.63949383"
                           y3="3.57042"
                           yFract="0.83107628"
                           z3="1.5177"
                           zFract="0.35327061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39547"
                           xFract="0.86071102"
                           y3="2.97552"
                           yFract="0.69260313"
                           z3="2.89588"
                           zFract="0.67406556"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.85875"
                           xFract="0.21632792"
                           y3="2.13456"
                           yFract="0.49685532"
                           z3="2.90179"
                           zFract="0.67544122"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46165"
                           xFract="0.98479683"
                           y3="3.90907"
                           yFract="0.90990285"
                           z3="4.20092"
                           zFract="0.97783593"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4082"
                           xFract="0.74580904"
                           y3="2.04097"
                           yFract="0.47507065"
                           z3="1.66847"
                           zFract="0.38836491"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12604"
                           xFract="0.48020316"
                           y3="0.58305"
                           yFract="0.13571485"
                           z3="0.20116"
                           zFract="0.04682343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42436"
                           xFract="0.16577207"
                           y3="0.28177"
                           yFract="0.06558678"
                           z3="3.16407"
                           zFract="0.73649137"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.11883"
                           xFract="0.36298049"
                           y3="2.1532"
                           yFract="0.5011941"
                           z3="0.97267"
                           zFract="0.22640557"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7153"
                           xFract="0.08324915"
                           y3="2.83689"
                           yFract="0.66033463"
                           z3="1.36104"
                           zFract="0.31680532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50404"
                           xFract="0.4078126"
                           y3="3.12692"
                           yFract="0.72784407"
                           z3="2.96737"
                           zFract="0.69070608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.2240"
                           xFract="0.60798764"
                           y3="1.45075"
                           yFract="0.33768686"
                           z3="3.15901"
                           zFract="0.73531357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64595"
                           xFract="0.88986277"
                           y3="0.76212"
                           yFract="0.17739646"
                           z3="1.05508"
                           zFract="0.2455879"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49861"
                           xFract="0.63994773"
                           y3="3.57512"
                           yFract="0.83217028"
                           z3="1.51588"
                           zFract="0.35284698"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.39858"
                           xFract="0.86107297"
                           y3="2.97333"
                           yFract="0.69209337"
                           z3="2.8981"
                           zFract="0.67458231"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.84972"
                           xFract="0.21527697"
                           y3="2.14043"
                           yFract="0.49822166"
                           z3="2.90006"
                           zFract="0.67503853"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46165"
                           xFract="0.98479683"
                           y3="3.9066"
                           yFract="0.90932792"
                           z3="4.19979"
                           zFract="0.9775729"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.40354"
                           xFract="0.74526669"
                           y3="2.04047"
                           yFract="0.47495427"
                           z3="1.66769"
                           zFract="0.38818335"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12816"
                           xFract="0.4804499"
                           y3="0.60194"
                           yFract="0.14011182"
                           z3="0.18748"
                           zFract="0.04363917"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42454"
                           xFract="0.16579302"
                           y3="0.2728"
                           yFract="0.06349886"
                           z3="3.16522"
                           zFract="0.73675905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.11695"
                           xFract="0.36276169"
                           y3="2.15968"
                           yFract="0.50270243"
                           z3="0.96937"
                           zFract="0.22563744"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71127"
                           xFract="0.08278012"
                           y3="2.83302"
                           yFract="0.65943382"
                           z3="1.36178"
                           zFract="0.31697757"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50159"
                           xFract="0.40752746"
                           y3="3.13204"
                           yFract="0.72903584"
                           z3="2.97414"
                           zFract="0.69228192"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.22751"
                           xFract="0.60839615"
                           y3="1.44926"
                           yFract="0.33734003"
                           z3="3.15903"
                           zFract="0.73531822"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64654"
                           xFract="0.88993144"
                           y3="0.75689"
                           yFract="0.17617908"
                           z3="1.0538"
                           zFract="0.24528996"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.5022"
                           xFract="0.64036554"
                           y3="3.58015"
                           yFract="0.8333411"
                           z3="1.51384"
                           zFract="0.35237213"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40182"
                           xFract="0.86145005"
                           y3="2.97123"
                           yFract="0.69160456"
                           z3="2.90054"
                           zFract="0.67515026"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.84052"
                           xFract="0.21420624"
                           y3="2.14633"
                           yFract="0.49959499"
                           z3="2.89758"
                           zFract="0.67446127"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46195"
                           xFract="0.98483174"
                           y3="3.9035"
                           yFract="0.90860634"
                           z3="4.19862"
                           zFract="0.97730056"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39904"
                           xFract="0.74474296"
                           y3="2.03894"
                           yFract="0.47459813"
                           z3="1.66733"
                           zFract="0.38809955"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13063"
                           xFract="0.48073736"
                           y3="0.62065"
                           yFract="0.1444669"
                           z3="0.17367"
                           zFract="0.04042466"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42469"
                           xFract="0.16581047"
                           y3="0.2639"
                           yFract="0.06142724"
                           z3="3.16639"
                           zFract="0.73703139"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.11509"
                           xFract="0.36254522"
                           y3="2.16597"
                           yFract="0.50416654"
                           z3="0.96596"
                           zFract="0.2248437"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70732"
                           xFract="0.08232041"
                           y3="2.82917"
                           yFract="0.65853767"
                           z3="1.36248"
                           zFract="0.31714051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49915"
                           xFract="0.40724348"
                           y3="3.1374"
                           yFract="0.73028347"
                           z3="2.98115"
                           zFract="0.69391361"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.23104"
                           xFract="0.60880698"
                           y3="1.44762"
                           yFract="0.3369583"
                           z3="3.15907"
                           zFract="0.73532753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64706"
                           xFract="0.88999196"
                           y3="0.75173"
                           yFract="0.17497801"
                           z3="1.05252"
                           zFract="0.24499202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50548"
                           xFract="0.64074728"
                           y3="3.58551"
                           yFract="0.83458873"
                           z3="1.51157"
                           zFract="0.35184375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40518"
                           xFract="0.8618411"
                           y3="2.96919"
                           yFract="0.69112972"
                           z3="2.90319"
                           zFract="0.67576709"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.83115"
                           xFract="0.21311573"
                           y3="2.15224"
                           yFract="0.50097064"
                           z3="2.89435"
                           zFract="0.67370943"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46257"
                           xFract="0.9849039"
                           y3="3.89975"
                           yFract="0.90773346"
                           z3="4.19742"
                           zFract="0.97702124"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39473"
                           xFract="0.74424135"
                           y3="2.03641"
                           yFract="0.47400923"
                           z3="1.66741"
                           zFract="0.38811818"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13342"
                           xFract="0.48106207"
                           y3="0.63919"
                           yFract="0.1487824"
                           z3="0.15973"
                           zFract="0.03717989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42482"
                           xFract="0.1658256"
                           y3="0.25505"
                           yFract="0.05936725"
                           z3="3.16758"
                           zFract="0.73730838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.11324"
                           xFract="0.36232991"
                           y3="2.1721"
                           yFract="0.5055934"
                           z3="0.96243"
                           zFract="0.22402203"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70346"
                           xFract="0.08187117"
                           y3="2.82531"
                           yFract="0.65763919"
                           z3="1.36315"
                           zFract="0.31729646"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49672"
                           xFract="0.40696067"
                           y3="3.14302"
                           yFract="0.73159162"
                           z3="2.98838"
                           zFract="0.69559652"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.23459"
                           xFract="0.60922014"
                           y3="1.44583"
                           yFract="0.33654164"
                           z3="3.1591"
                           zFract="0.73533452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64749"
                           xFract="0.890042"
                           y3="0.74663"
                           yFract="0.17379089"
                           z3="1.05125"
                           zFract="0.2446964"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50846"
                           xFract="0.64109411"
                           y3="3.59122"
                           yFract="0.83591783"
                           z3="1.50908"
                           zFract="0.35126416"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.40866"
                           xFract="0.86224612"
                           y3="2.9672"
                           yFract="0.69066651"
                           z3="2.90605"
                           zFract="0.67643281"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.82162"
                           xFract="0.21200659"
                           y3="2.15813"
                           yFract="0.50234164"
                           z3="2.89037"
                           zFract="0.67278302"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46349"
                           xFract="0.98501097"
                           y3="3.89536"
                           yFract="0.90671162"
                           z3="4.19621"
                           zFract="0.9767396"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39061"
                           xFract="0.74376185"
                           y3="2.03288"
                           yFract="0.47318756"
                           z3="1.66794"
                           zFract="0.38824154"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13648"
                           xFract="0.48141821"
                           y3="0.65755"
                           yFract="0.153056"
                           z3="0.14571"
                           zFract="0.03391649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42493"
                           xFract="0.16583841"
                           y3="0.24625"
                           yFract="0.0573189"
                           z3="3.1688"
                           zFract="0.73759236"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1114"
                           xFract="0.36211576"
                           y3="2.17809"
                           yFract="0.50698767"
                           z3="0.95879"
                           zFract="0.22317476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69966"
                           xFract="0.08142891"
                           y3="2.82146"
                           yFract="0.65674304"
                           z3="1.36378"
                           zFract="0.3174431"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49429"
                           xFract="0.40667786"
                           y3="3.14889"
                           yFract="0.73295797"
                           z3="2.99586"
                           zFract="0.69733762"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.23819"
                           xFract="0.60963912"
                           y3="1.44392"
                           yFract="0.33609706"
                           z3="3.1591"
                           zFract="0.73533452"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64784"
                           xFract="0.89008273"
                           y3="0.74159"
                           yFract="0.17261775"
                           z3="1.04999"
                           zFract="0.24440312"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51117"
                           xFract="0.6414095"
                           y3="3.59727"
                           yFract="0.83732607"
                           z3="1.50637"
                           zFract="0.35063336"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41225"
                           xFract="0.86266394"
                           y3="2.96526"
                           yFract="0.69021494"
                           z3="2.90911"
                           zFract="0.67714507"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.81193"
                           xFract="0.21087884"
                           y3="2.16396"
                           yFract="0.50369867"
                           z3="2.88565"
                           zFract="0.67168436"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46472"
                           xFract="0.98515413"
                           y3="3.89032"
                           yFract="0.90553847"
                           z3="4.19504"
                           zFract="0.97646726"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3867"
                           xFract="0.74330679"
                           y3="2.02839"
                           yFract="0.47214244"
                           z3="1.66894"
                           zFract="0.38847431"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13974"
                           xFract="0.48179762"
                           y3="0.67574"
                           yFract="0.15729003"
                           z3="0.13162"
                           zFract="0.0306368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42502"
                           xFract="0.16584888"
                           y3="0.2375"
                           yFract="0.05528218"
                           z3="3.17003"
                           zFract="0.73787866"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10958"
                           xFract="0.36190395"
                           y3="2.18394"
                           yFract="0.50834936"
                           z3="0.95505"
                           zFract="0.22230421"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69592"
                           xFract="0.08099364"
                           y3="2.81759"
                           yFract="0.65584223"
                           z3="1.36437"
                           zFract="0.31758044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49186"
                           xFract="0.40639505"
                           y3="3.15502"
                           yFract="0.73438483"
                           z3="3.00357"
                           zFract="0.69913225"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.24186"
                           xFract="0.61006625"
                           y3="1.44189"
                           yFract="0.33562454"
                           z3="3.15907"
                           zFract="0.73532753"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6481"
                           xFract="0.89011299"
                           y3="0.7366"
                           yFract="0.17145624"
                           z3="1.04874"
                           zFract="0.24411216"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51362"
                           xFract="0.64169464"
                           y3="3.60367"
                           yFract="0.83881578"
                           z3="1.50344"
                           zFract="0.34995136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41594"
                           xFract="0.86309339"
                           y3="2.96334"
                           yFract="0.68976803"
                           z3="2.91236"
                           zFract="0.67790157"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.8021"
                           xFract="0.20973479"
                           y3="2.16971"
                           yFract="0.50503709"
                           z3="2.88019"
                           zFract="0.67041345"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46625"
                           xFract="0.98533219"
                           y3="3.88464"
                           yFract="0.90421635"
                           z3="4.19392"
                           zFract="0.97620656"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38302"
                           xFract="0.7428785"
                           y3="2.02298"
                           yFract="0.47088317"
                           z3="1.67043"
                           zFract="0.38882113"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14315"
                           xFract="0.48219449"
                           y3="0.69373"
                           yFract="0.16147751"
                           z3="0.11754"
                           zFract="0.02735944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42509"
                           xFract="0.16585703"
                           y3="0.22879"
                           yFract="0.05325478"
                           z3="3.17128"
                           zFract="0.73816962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10775"
                           xFract="0.36169096"
                           y3="2.18968"
                           yFract="0.50968544"
                           z3="0.9512"
                           zFract="0.22140806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69225"
                           xFract="0.08056651"
                           y3="2.81372"
                           yFract="0.65494142"
                           z3="1.3649"
                           zFract="0.3177038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.48943"
                           xFract="0.40611224"
                           y3="3.16141"
                           yFract="0.73587221"
                           z3="3.01153"
                           zFract="0.70098508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.24559"
                           xFract="0.61050036"
                           y3="1.43974"
                           yFract="0.33512409"
                           z3="3.15897"
                           zFract="0.73530426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64826"
                           xFract="0.89013162"
                           y3="0.73165"
                           yFract="0.17030404"
                           z3="1.0475"
                           zFract="0.24382353"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51582"
                           xFract="0.64195069"
                           y3="3.6104"
                           yFract="0.84038231"
                           z3="1.5003"
                           zFract="0.34922047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.41973"
                           xFract="0.86353448"
                           y3="2.96145"
                           yFract="0.6893281"
                           z3="2.91579"
                           zFract="0.67869996"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.79216"
                           xFract="0.20857793"
                           y3="2.17536"
                           yFract="0.50635222"
                           z3="2.87398"
                           zFract="0.66896796"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46809"
                           xFract="0.98554634"
                           y3="3.87833"
                           yFract="0.90274759"
                           z3="4.1929"
                           zFract="0.97596914"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37956"
                           xFract="0.74247581"
                           y3="2.0167"
                           yFract="0.46942139"
                           z3="1.67243"
                           zFract="0.38928667"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14662"
                           xFract="0.48259834"
                           y3="0.71148"
                           yFract="0.16560913"
                           z3="0.1035"
                           zFract="0.02409139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42516"
                           xFract="0.16586517"
                           y3="0.22012"
                           yFract="0.05123669"
                           z3="3.17255"
                           zFract="0.73846523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10593"
                           xFract="0.36147915"
                           y3="2.1953"
                           yFract="0.5109936"
                           z3="0.94727"
                           zFract="0.22049328"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68863"
                           xFract="0.0801452"
                           y3="2.80982"
                           yFract="0.65403363"
                           z3="1.36537"
                           zFract="0.3178132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4870"
                           xFract="0.40582942"
                           y3="3.16807"
                           yFract="0.73742244"
                           z3="3.01972"
                           zFract="0.70289144"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.24943"
                           xFract="0.61094728"
                           y3="1.4375"
                           yFract="0.33460269"
                           z3="3.15879"
                           zFract="0.73526236"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64834"
                           xFract="0.89014093"
                           y3="0.72674"
                           yFract="0.16916116"
                           z3="1.04626"
                           zFract="0.2435349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51778"
                           xFract="0.6421788"
                           y3="3.61746"
                           yFract="0.84202564"
                           z3="1.49694"
                           zFract="0.34843837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42359"
                           xFract="0.86398372"
                           y3="2.95956"
                           yFract="0.68888817"
                           z3="2.91941"
                           zFract="0.67954257"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.78212"
                           xFract="0.20740944"
                           y3="2.18087"
                           yFract="0.50763477"
                           z3="2.86705"
                           zFract="0.66735489"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47021"
                           xFract="0.98579307"
                           y3="3.87141"
                           yFract="0.90113684"
                           z3="4.19202"
                           zFract="0.9757643"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37632"
                           xFract="0.74209873"
                           y3="2.00962"
                           yFract="0.4677734"
                           z3="1.67495"
                           zFract="0.38987324"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15008"
                           xFract="0.48300102"
                           y3="0.72896"
                           yFract="0.1696779"
                           z3="0.0896"
                           zFract="0.02085593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42522"
                           xFract="0.16587216"
                           y3="0.21149"
                           yFract="0.04922791"
                           z3="3.17384"
                           zFract="0.7387655"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10411"
                           xFract="0.36126733"
                           y3="2.20082"
                           yFract="0.51227847"
                           z3="0.94326"
                           zFract="0.21955989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68506"
                           xFract="0.07972971"
                           y3="2.80591"
                           yFract="0.65312351"
                           z3="1.36578"
                           zFract="0.31790864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.48457"
                           xFract="0.40554661"
                           y3="3.17499"
                           yFract="0.73903319"
                           z3="3.02814"
                           zFract="0.70485134"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.25339"
                           xFract="0.61140815"
                           y3="1.43518"
                           yFract="0.33406267"
                           z3="3.15848"
                           zFract="0.7351902"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64832"
                           xFract="0.8901386"
                           y3="0.72187"
                           yFract="0.16802758"
                           z3="1.04503"
                           zFract="0.24324859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51951"
                           xFract="0.64238014"
                           y3="3.62484"
                           yFract="0.84374346"
                           z3="1.49338"
                           zFract="0.34760972"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.42753"
                           xFract="0.86444228"
                           y3="2.95766"
                           yFract="0.68844591"
                           z3="2.92319"
                           zFract="0.68042243"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.77203"
                           xFract="0.20623513"
                           y3="2.1862"
                           yFract="0.50887541"
                           z3="2.85939"
                           zFract="0.66557189"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47263"
                           xFract="0.98607472"
                           y3="3.8639"
                           yFract="0.89938876"
                           z3="4.19133"
                           zFract="0.97560369"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37332"
                           xFract="0.74174958"
                           y3="2.00182"
                           yFract="0.46595782"
                           z3="1.6780"
                           zFract="0.39058318"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15341"
                           xFract="0.48338858"
                           y3="0.74612"
                           yFract="0.17367218"
                           z3="0.07591"
                           zFract="0.01766935"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42528"
                           xFract="0.16587914"
                           y3="0.2029"
                           yFract="0.04722844"
                           z3="3.17513"
                           zFract="0.73906577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10229"
                           xFract="0.36105551"
                           y3="2.20625"
                           yFract="0.51354239"
                           z3="0.93916"
                           zFract="0.21860554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68154"
                           xFract="0.07932004"
                           y3="2.80198"
                           yFract="0.65220873"
                           z3="1.36611"
                           zFract="0.31798545"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.48214"
                           xFract="0.4052638"
                           y3="3.18217"
                           yFract="0.74070445"
                           z3="3.03679"
                           zFract="0.70686477"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.25748"
                           xFract="0.61188416"
                           y3="1.43279"
                           yFract="0.33350636"
                           z3="3.15804"
                           zFract="0.73508778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64821"
                           xFract="0.8901258"
                           y3="0.71703"
                           yFract="0.16690099"
                           z3="1.04379"
                           zFract="0.24295996"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52104"
                           xFract="0.64255821"
                           y3="3.63252"
                           yFract="0.84553111"
                           z3="1.48961"
                           zFract="0.34673219"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43153"
                           xFract="0.86490781"
                           y3="2.95575"
                           yFract="0.68800133"
                           z3="2.92713"
                           zFract="0.68133954"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.76194"
                           xFract="0.20506082"
                           y3="2.19133"
                           yFract="0.51006951"
                           z3="2.85102"
                           zFract="0.66362363"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47532"
                           xFract="0.98638779"
                           y3="3.85584"
                           yFract="0.89751266"
                           z3="4.19089"
                           zFract="0.97550127"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37055"
                           xFract="0.7414272"
                           y3="1.99336"
                           yFract="0.46398861"
                           z3="1.6816"
                           zFract="0.39142114"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15651"
                           xFract="0.48374937"
                           y3="0.76291"
                           yFract="0.17758034"
                           z3="0.06254"
                           zFract="0.01455725"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42534"
                           xFract="0.16588612"
                           y3="0.19437"
                           yFract="0.04524294"
                           z3="3.17643"
                           zFract="0.73936837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10046"
                           xFract="0.36084253"
                           y3="2.21158"
                           yFract="0.51478304"
                           z3="0.93501"
                           zFract="0.21763956"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67806"
                           xFract="0.07891503"
                           y3="2.79803"
                           yFract="0.6512893"
                           z3="1.36636"
                           zFract="0.31804364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47971"
                           xFract="0.40498099"
                           y3="3.18962"
                           yFract="0.74243857"
                           z3="3.04566"
                           zFract="0.70892942"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.26173"
                           xFract="0.61237879"
                           y3="1.43035"
                           yFract="0.33293841"
                           z3="3.15743"
                           zFract="0.7349458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6480"
                           xFract="0.89010136"
                           y3="0.71222"
                           yFract="0.16578138"
                           z3="1.04255"
                           zFract="0.24267133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52237"
                           xFract="0.642713"
                           y3="3.64049"
                           yFract="0.84738627"
                           z3="1.48564"
                           zFract="0.3458081"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43557"
                           xFract="0.865378"
                           y3="2.95381"
                           yFract="0.68754976"
                           z3="2.93122"
                           zFract="0.68229155"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.75188"
                           xFract="0.20389001"
                           y3="2.1962"
                           yFract="0.51120309"
                           z3="2.84198"
                           zFract="0.66151942"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47827"
                           xFract="0.98673112"
                           y3="3.84725"
                           yFract="0.89551319"
                           z3="4.19075"
                           zFract="0.97546869"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36802"
                           xFract="0.74113275"
                           y3="1.98436"
                           yFract="0.4618937"
                           z3="1.68574"
                           zFract="0.3923848"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15926"
                           xFract="0.48406943"
                           y3="0.77926"
                           yFract="0.18138608"
                           z3="0.0496"
                           zFract="0.01154525"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.4254"
                           xFract="0.16589311"
                           y3="0.1859"
                           yFract="0.0432714"
                           z3="3.17773"
                           zFract="0.73967097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.09862"
                           xFract="0.36062838"
                           y3="2.21682"
                           yFract="0.51600274"
                           z3="0.93081"
                           zFract="0.21666194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67463"
                           xFract="0.07851583"
                           y3="2.79406"
                           yFract="0.65036522"
                           z3="1.36652"
                           zFract="0.31808089"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47729"
                           xFract="0.40469934"
                           y3="3.19733"
                           yFract="0.7442332"
                           z3="3.05474"
                           zFract="0.71104294"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.26616"
                           xFract="0.61289437"
                           y3="1.42788"
                           yFract="0.33236347"
                           z3="3.15662"
                           zFract="0.73475726"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6477"
                           xFract="0.89006644"
                           y3="0.70744"
                           yFract="0.16466875"
                           z3="1.04131"
                           zFract="0.2423827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52351"
                           xFract="0.64284568"
                           y3="3.64872"
                           yFract="0.84930194"
                           z3="1.48148"
                           zFract="0.34483979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.43963"
                           xFract="0.86585052"
                           y3="2.95183"
                           yFract="0.68708888"
                           z3="2.93543"
                           zFract="0.6832715"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.74192"
                           xFract="0.20273083"
                           y3="2.20079"
                           yFract="0.51227149"
                           z3="2.83228"
                           zFract="0.65926158"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48147"
                           xFract="0.98710355"
                           y3="3.8382"
                           yFract="0.89340665"
                           z3="4.19096"
                           zFract="0.97551757"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36574"
                           xFract="0.74086739"
                           y3="1.97489"
                           yFract="0.4596894"
                           z3="1.69041"
                           zFract="0.39347182"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16154"
                           xFract="0.48433478"
                           y3="0.7951"
                           yFract="0.18507311"
                           z3="0.03721"
                           zFract="0.00866126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42546"
                           xFract="0.16590009"
                           y3="0.1775"
                           yFract="0.04131616"
                           z3="3.17903"
                           zFract="0.73997357"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.09678"
                           xFract="0.36041424"
                           y3="2.22198"
                           yFract="0.51720382"
                           z3="0.92656"
                           zFract="0.21567268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67124"
                           xFract="0.07812129"
                           y3="2.79008"
                           yFract="0.64943881"
                           z3="1.36656"
                           zFract="0.3180902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47488"
                           xFract="0.40441885"
                           y3="3.2053"
                           yFract="0.74608836"
                           z3="3.06401"
                           zFract="0.71320069"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.27078"
                           xFract="0.61343206"
                           y3="1.42539"
                           yFract="0.33178388"
                           z3="3.15559"
                           zFract="0.7345175"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64731"
                           xFract="0.89002105"
                           y3="0.70269"
                           yFract="0.16356311"
                           z3="1.04006"
                           zFract="0.24209174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52447"
                           xFract="0.64295741"
                           y3="3.65721"
                           yFract="0.85127813"
                           z3="1.47713"
                           zFract="0.34382725"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4437"
                           xFract="0.8663242"
                           y3="2.9498"
                           yFract="0.68661637"
                           z3="2.93977"
                           zFract="0.68428171"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.73212"
                           xFract="0.20159027"
                           y3="2.20505"
                           yFract="0.51326307"
                           z3="2.82198"
                           zFract="0.65686408"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.4849"
                           xFract="0.98750275"
                           y3="3.82872"
                           yFract="0.89120002"
                           z3="4.19159"
                           zFract="0.97566421"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36373"
                           xFract="0.74063346"
                           y3="1.96508"
                           yFract="0.45740596"
                           z3="1.6956"
                           zFract="0.39467988"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16322"
                           xFract="0.4845303"
                           y3="0.81038"
                           yFract="0.1886298"
                           z3="0.0255"
                           zFract="0.00593556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42552"
                           xFract="0.16590707"
                           y3="0.16918"
                           yFract="0.03937954"
                           z3="3.18032"
                           zFract="0.74027384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.09493"
                           xFract="0.36019893"
                           y3="2.22704"
                           yFract="0.51838162"
                           z3="0.9223"
                           zFract="0.21468109"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6679"
                           xFract="0.07773257"
                           y3="2.78609"
                           yFract="0.64851006"
                           z3="1.36649"
                           zFract="0.3180739"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47249"
                           xFract="0.4041407"
                           y3="3.2135"
                           yFract="0.74799705"
                           z3="3.07346"
                           zFract="0.71540034"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.27561"
                           xFract="0.6139942"
                           y3="1.42289"
                           yFract="0.33120197"
                           z3="3.15431"
                           zFract="0.73421956"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64682"
                           xFract="0.88996402"
                           y3="0.69796"
                           yFract="0.16246212"
                           z3="1.0388"
                           zFract="0.24179845"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52526"
                           xFract="0.64304935"
                           y3="3.66591"
                           yFract="0.85330321"
                           z3="1.4726"
                           zFract="0.34277282"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.44776"
                           xFract="0.86679672"
                           y3="2.94771"
                           yFract="0.68612988"
                           z3="2.9442"
                           zFract="0.68531287"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.72256"
                           xFract="0.20047764"
                           y3="2.20893"
                           yFract="0.51416621"
                           z3="2.81112"
                           zFract="0.65433623"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48855"
                           xFract="0.98792755"
                           y3="3.81888"
                           yFract="0.88890959"
                           z3="4.19269"
                           zFract="0.97592026"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36201"
                           xFract="0.74043328"
                           y3="1.95501"
                           yFract="0.45506199"
                           z3="1.70128"
                           zFract="0.396002"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16418"
                           xFract="0.48464203"
                           y3="0.82501"
                           yFract="0.19203518"
                           z3="0.01458"
                           zFract="0.00339374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42559"
                           xFract="0.16591522"
                           y3="0.16095"
                           yFract="0.03746386"
                           z3="3.18161"
                           zFract="0.7405741"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.09308"
                           xFract="0.35998362"
                           y3="2.23201"
                           yFract="0.51953847"
                           z3="0.91803"
                           zFract="0.21368717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66459"
                           xFract="0.07734734"
                           y3="2.7821"
                           yFract="0.64758132"
                           z3="1.36628"
                           zFract="0.31802502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47012"
                           xFract="0.40386487"
                           y3="3.22195"
                           yFract="0.74996393"
                           z3="3.08306"
                           zFract="0.71763491"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.28067"
                           xFract="0.6145831"
                           y3="1.4204"
                           yFract="0.33062238"
                           z3="3.15278"
                           zFract="0.73386343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64625"
                           xFract="0.88989769"
                           y3="0.69326"
                           yFract="0.16136811"
                           z3="1.03752"
                           zFract="0.24150051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.5259"
                           xFract="0.64312383"
                           y3="3.67481"
                           yFract="0.85537483"
                           z3="1.46791"
                           zFract="0.34168114"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45178"
                           xFract="0.86726458"
                           y3="2.94555"
                           yFract="0.68562711"
                           z3="2.94873"
                           zFract="0.6863673"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.7133"
                           xFract="0.19939993"
                           y3="2.2124"
                           yFract="0.51497391"
                           z3="2.79975"
                           zFract="0.65168966"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49239"
                           xFract="0.98837446"
                           y3="3.80874"
                           yFract="0.88654933"
                           z3="4.19432"
                           zFract="0.97629967"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3606"
                           xFract="0.74026918"
                           y3="1.9448"
                           yFract="0.45268544"
                           z3="1.70741"
                           zFract="0.39742886"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16429"
                           xFract="0.48465483"
                           y3="0.83894"
                           yFract="0.19527762"
                           z3="0.00457"
                           zFract="0.00106375"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42566"
                           xFract="0.16592337"
                           y3="0.15284"
                           yFract="0.03557612"
                           z3="3.18288"
                           zFract="0.74086972"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.09122"
                           xFract="0.35976714"
                           y3="2.23688"
                           yFract="0.52067205"
                           z3="0.91377"
                           zFract="0.21269558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66132"
                           xFract="0.07696677"
                           y3="2.77811"
                           yFract="0.64665258"
                           z3="1.36593"
                           zFract="0.31794355"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46779"
                           xFract="0.4035937"
                           y3="3.23062"
                           yFract="0.75198202"
                           z3="3.09281"
                           zFract="0.71990439"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.28595"
                           xFract="0.6151976"
                           y3="1.41793"
                           yFract="0.33004744"
                           z3="3.15096"
                           zFract="0.73343979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6456"
                           xFract="0.88982204"
                           y3="0.68858"
                           yFract="0.16027876"
                           z3="1.03623"
                           zFract="0.24120024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52639"
                           xFract="0.64318086"
                           y3="3.68387"
                           yFract="0.8574837"
                           z3="1.46305"
                           zFract="0.34054989"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45577"
                           xFract="0.86772895"
                           y3="2.94332"
                           yFract="0.68510803"
                           z3="2.95333"
                           zFract="0.68743803"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.70443"
                           xFract="0.19836761"
                           y3="2.2154"
                           yFract="0.51567221"
                           z3="2.78793"
                           zFract="0.64893836"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.4964"
                           xFract="0.98884116"
                           y3="3.79837"
                           yFract="0.88413554"
                           z3="4.19651"
                           zFract="0.97680943"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35953"
                           xFract="0.74014465"
                           y3="1.93454"
                           yFract="0.45029725"
                           z3="1.71395"
                           zFract="0.39895116"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16346"
                           xFract="0.48455824"
                           y3="0.85211"
                           yFract="0.19834317"
                           z3="4.29171"
                           zFract="0.99896885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42573"
                           xFract="0.16593151"
                           y3="0.14485"
                           yFract="0.03371631"
                           z3="3.18414"
                           zFract="0.74116301"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.08935"
                           xFract="0.35954951"
                           y3="2.24165"
                           yFract="0.52178235"
                           z3="0.90954"
                           zFract="0.21171098"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65809"
                           xFract="0.07659085"
                           y3="2.77414"
                           yFract="0.6457285"
                           z3="1.36541"
                           zFract="0.31782251"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46549"
                           xFract="0.40332601"
                           y3="3.23951"
                           yFract="0.75405132"
                           z3="3.10267"
                           zFract="0.72219947"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.29147"
                           xFract="0.61584004"
                           y3="1.41549"
                           yFract="0.32947949"
                           z3="3.14886"
                           zFract="0.73295098"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64487"
                           xFract="0.88973708"
                           y3="0.68392"
                           yFract="0.15919407"
                           z3="1.03492"
                           zFract="0.24089532"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52673"
                           xFract="0.64322043"
                           y3="3.69308"
                           yFract="0.85962749"
                           z3="1.45805"
                           zFract="0.33938606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.45968"
                           xFract="0.86818401"
                           y3="2.9410"
                           yFract="0.68456801"
                           z3="2.95798"
                           zFract="0.6885204"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.69603"
                           xFract="0.19738998"
                           y3="2.21789"
                           yFract="0.5162518"
                           z3="2.77575"
                           zFract="0.64610325"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50056"
                           xFract="0.98932531"
                           y3="3.78782"
                           yFract="0.88167984"
                           z3="4.19931"
                           zFract="0.97746117"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35883"
                           xFract="0.74006318"
                           y3="1.92433"
                           yFract="0.4479207"
                           z3="1.72083"
                           zFract="0.40055259"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.16159"
                           xFract="0.4843406"
                           y3="0.86448"
                           yFract="0.20122249"
                           z3="4.28381"
                           zFract="0.99712999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.4258"
                           xFract="0.16593966"
                           y3="0.13699"
                           yFract="0.03188676"
                           z3="3.18537"
                           zFract="0.74144931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.08747"
                           xFract="0.35933071"
                           y3="2.24631"
                           yFract="0.52286704"
                           z3="0.90536"
                           zFract="0.21073801"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65489"
                           xFract="0.07621842"
                           y3="2.77018"
                           yFract="0.64480674"
                           z3="1.36471"
                           zFract="0.31765958"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46326"
                           xFract="0.40306648"
                           y3="3.2486"
                           yFract="0.75616717"
                           z3="3.11264"
                           zFract="0.72452016"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.29721"
                           xFract="0.61650808"
                           y3="1.41308"
                           yFract="0.32891852"
                           z3="3.14648"
                           zFract="0.732397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64406"
                           xFract="0.88964281"
                           y3="0.67929"
                           yFract="0.15811636"
                           z3="1.0336"
                           zFract="0.24058807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52693"
                           xFract="0.64324371"
                           y3="3.70242"
                           yFract="0.86180153"
                           z3="1.45291"
                           zFract="0.33818963"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46351"
                           xFract="0.86862976"
                           y3="2.93859"
                           yFract="0.68400705"
                           z3="2.96268"
                           zFract="0.68961441"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.6882"
                           xFract="0.1964787"
                           y3="2.21982"
                           yFract="0.51670104"
                           z3="2.76328"
                           zFract="0.64320065"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50484"
                           xFract="0.98982343"
                           y3="3.77718"
                           yFract="0.8792032"
                           z3="4.20276"
                           zFract="0.97826422"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35855"
                           xFract="0.74003059"
                           y3="1.91428"
                           yFract="0.44558139"
                           z3="1.72799"
                           zFract="0.40221921"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15862"
                           xFract="0.48399494"
                           y3="0.8760"
                           yFract="0.20390397"
                           z3="4.27706"
                           zFract="0.99555881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;s4;s5s7;s1s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42586"
                           xFract="0.16594664"
                           y3="0.12928"
                           yFract="0.03009213"
                           z3="3.18658"
                           zFract="0.74173096"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.08558"
                           xFract="0.35911074"
                           y3="2.25087"
                           yFract="0.52392846"
                           z3="0.90124"
                           zFract="0.20977901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65172"
                           xFract="0.07584948"
                           y3="2.76624"
                           yFract="0.64388964"
                           z3="1.36383"
                           zFract="0.31745474"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46108"
                           xFract="0.40281276"
                           y3="3.25789"
                           yFract="0.75832958"
                           z3="3.12268"
                           zFract="0.72685714"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.30316"
                           xFract="0.61720056"
                           y3="1.4107"
                           yFract="0.32836454"
                           z3="3.14384"
                           zFract="0.73178249"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64318"
                           xFract="0.88954039"
                           y3="0.67469"
                           yFract="0.15704563"
                           z3="1.03225"
                           zFract="0.24027383"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.5270"
                           xFract="0.64325186"
                           y3="3.71184"
                           yFract="0.8639942"
                           z3="1.44765"
                           zFract="0.33696528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.46723"
                           xFract="0.8690627"
                           y3="2.93608"
                           yFract="0.6834228"
                           z3="2.9674"
                           zFract="0.69071307"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.68101"
                           xFract="0.1956419"
                           y3="2.22115"
                           yFract="0.51701062"
                           z3="2.75062"
                           zFract="0.64025382"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50922"
                           xFract="0.99033319"
                           y3="3.7665"
                           yFract="0.87671725"
                           z3="4.20686"
                           zFract="0.97921856"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35873"
                           xFract="0.74005154"
                           y3="1.90446"
                           yFract="0.44329561"
                           z3="1.73535"
                           zFract="0.40393237"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15451"
                           xFract="0.4835166"
                           y3="0.88666"
                           yFract="0.20638527"
                           z3="4.27149"
                           zFract="0.9942623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;;s5s7;s1s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42591"
                           xFract="0.16595246"
                           y3="0.12174"
                           yFract="0.02833707"
                           z3="3.18776"
                           zFract="0.74200562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.08368"
                           xFract="0.35888961"
                           y3="2.25531"
                           yFract="0.52496195"
                           z3="0.8972"
                           zFract="0.20883863"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64858"
                           xFract="0.07548404"
                           y3="2.76234"
                           yFract="0.64298185"
                           z3="1.36274"
                           zFract="0.31720103"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45898"
                           xFract="0.40256836"
                           y3="3.26737"
                           yFract="0.76053621"
                           z3="3.13277"
                           zFract="0.72920576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.3093"
                           xFract="0.61791516"
                           y3="1.40835"
                           yFract="0.32781753"
                           z3="3.14094"
                           zFract="0.73110747"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64223"
                           xFract="0.88942982"
                           y3="0.67011"
                           yFract="0.15597956"
                           z3="1.03087"
                           zFract="0.23995261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52695"
                           xFract="0.64324604"
                           y3="3.72135"
                           yFract="0.86620781"
                           z3="1.44226"
                           zFract="0.33571066"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47084"
                           xFract="0.86948285"
                           y3="2.93347"
                           yFract="0.68281528"
                           z3="2.97213"
                           zFract="0.69181405"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.67457"
                           xFract="0.19489239"
                           y3="2.22184"
                           yFract="0.51717123"
                           z3="2.73785"
                           zFract="0.63728138"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51366"
                           xFract="0.99084994"
                           y3="3.75588"
                           yFract="0.87424526"
                           z3="4.21163"
                           zFract="0.98032886"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35942"
                           xFract="0.74013185"
                           y3="1.89497"
                           yFract="0.44108665"
                           z3="1.74281"
                           zFract="0.40566881"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.14926"
                           xFract="0.48290559"
                           y3="0.89643"
                           yFract="0.2086594"
                           z3="4.26712"
                           zFract="0.99324511"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;;s5s7;s1s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42595"
                           xFract="0.16595712"
                           y3="0.11437"
                           yFract="0.02662157"
                           z3="3.18891"
                           zFract="0.7422733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.08176"
                           xFract="0.35866616"
                           y3="2.25962"
                           yFract="0.52596517"
                           z3="0.89327"
                           zFract="0.20792386"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64547"
                           xFract="0.07512209"
                           y3="2.75848"
                           yFract="0.64208337"
                           z3="1.36143"
                           zFract="0.3168961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45696"
                           xFract="0.40233326"
                           y3="3.27702"
                           yFract="0.76278241"
                           z3="3.1429"
                           zFract="0.73156369"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.3156"
                           xFract="0.61864837"
                           y3="1.40603"
                           yFract="0.32727751"
                           z3="3.13783"
                           zFract="0.73038356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64122"
                           xFract="0.88931228"
                           y3="0.66556"
                           yFract="0.15492047"
                           z3="1.02947"
                           zFract="0.23962674"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52676"
                           xFract="0.64322392"
                           y3="3.7309"
                           yFract="0.86843074"
                           z3="1.43677"
                           zFract="0.33443277"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47432"
                           xFract="0.86988786"
                           y3="2.93075"
                           yFract="0.68218215"
                           z3="2.97687"
                           zFract="0.69291737"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.66895"
                           xFract="0.19423832"
                           y3="2.22182"
                           yFract="0.51716658"
                           z3="2.72508"
                           zFract="0.63430894"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51814"
                           xFract="0.99137133"
                           y3="3.74537"
                           yFract="0.87179888"
                           z3="4.21707"
                           zFract="0.98159512"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36068"
                           xFract="0.74027849"
                           y3="1.88588"
                           yFract="0.4389708"
                           z3="1.75028"
                           zFract="0.40740758"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1429"
                           xFract="0.48216539"
                           y3="0.90532"
                           yFract="0.2107287"
                           z3="4.26391"
                           zFract="0.99249793"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;s4;;;s5s7;s1s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42597"
                           xFract="0.16595944"
                           y3="0.10719"
                           yFract="0.0249503"
                           z3="3.19003"
                           zFract="0.742534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.07983"
                           xFract="0.35844154"
                           y3="2.26382"
                           yFract="0.5269428"
                           z3="0.88946"
                           zFract="0.20703702"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64237"
                           xFract="0.0747613"
                           y3="2.75465"
                           yFract="0.64119187"
                           z3="1.3599"
                           zFract="0.31653997"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45504"
                           xFract="0.40210981"
                           y3="3.28683"
                           yFract="0.76506586"
                           z3="3.15305"
                           zFract="0.73392628"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.32202"
                           xFract="0.61939556"
                           y3="1.40372"
                           yFract="0.32673982"
                           z3="3.13453"
                           zFract="0.72961543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.64015"
                           xFract="0.88918775"
                           y3="0.66104"
                           yFract="0.15386836"
                           z3="1.02805"
                           zFract="0.23929621"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52646"
                           xFract="0.64318901"
                           y3="3.74048"
                           yFract="0.87066065"
                           z3="1.43118"
                           zFract="0.33313161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47765"
                           xFract="0.87027542"
                           y3="2.92793"
                           yFract="0.68152575"
                           z3="2.98159"
                           zFract="0.69401603"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.66424"
                           xFract="0.19369015"
                           y3="2.22107"
                           yFract="0.516992"
                           z3="2.71239"
                           zFract="0.63135513"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52261"
                           xFract="0.99189157"
                           y3="3.73505"
                           yFract="0.86939672"
                           z3="4.22315"
                           zFract="0.98301034"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36258"
                           xFract="0.74049962"
                           y3="1.87728"
                           yFract="0.436969"
                           z3="1.75766"
                           zFract="0.40912541"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.13547"
                           xFract="0.48130066"
                           y3="0.91334"
                           yFract="0.21259549"
                           z3="4.26181"
                           zFract="0.99200912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O4O1/rB:;s2;s2;s4;;;s5s7;s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42597"
                           xFract="0.16595944"
                           y3="0.10021"
                           yFract="0.02332559"
                           z3="3.19111"
                           zFract="0.74278539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.07789"
                           xFract="0.35821575"
                           y3="2.26789"
                           yFract="0.52789016"
                           z3="0.88579"
                           zFract="0.20618276"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63929"
                           xFract="0.07440284"
                           y3="2.75088"
                           yFract="0.64031434"
                           z3="1.35814"
                           zFract="0.3161303"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45322"
                           xFract="0.40189799"
                           y3="3.2968"
                           yFract="0.76738655"
                           z3="3.16318"
                           zFract="0.73628421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.32853"
                           xFract="0.62015321"
                           y3="1.40141"
                           yFract="0.32620213"
                           z3="3.1311"
                           zFract="0.72881704"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63903"
                           xFract="0.8890574"
                           y3="0.65654"
                           yFract="0.15282091"
                           z3="1.02661"
                           zFract="0.23896102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52603"
                           xFract="0.64313896"
                           y3="3.75008"
                           yFract="0.87289521"
                           z3="1.4255"
                           zFract="0.33180949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48083"
                           xFract="0.87064552"
                           y3="2.9250"
                           yFract="0.68084374"
                           z3="2.9863"
                           zFract="0.69511236"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.6605"
                           xFract="0.19325488"
                           y3="2.21955"
                           yFract="0.5166382"
                           z3="2.69989"
                           zFract="0.62844554"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52704"
                           xFract="0.99240715"
                           y3="3.72501"
                           yFract="0.86705974"
                           z3="4.22984"
                           zFract="0.98456755"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36516"
                           xFract="0.74079989"
                           y3="1.86922"
                           yFract="0.4350929"
                           z3="1.76483"
                           zFract="0.41079435"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.12705"
                           xFract="0.48032071"
                           y3="0.92048"
                           yFract="0.21425745"
                           z3="4.26074"
                           zFract="0.99176006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O4O1/rB:;s2;s2;s4;;;s5s7;s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42594"
                           xFract="0.16595595"
                           y3="0.09343"
                           yFract="0.02174743"
                           z3="3.19215"
                           zFract="0.74302747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.07592"
                           xFract="0.35798648"
                           y3="2.27182"
                           yFract="0.52880493"
                           z3="0.88228"
                           zFract="0.20536575"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63624"
                           xFract="0.07404787"
                           y3="2.74715"
                           yFract="0.63944611"
                           z3="1.35614"
                           zFract="0.31566476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45152"
                           xFract="0.40170014"
                           y3="3.30692"
                           yFract="0.76974215"
                           z3="3.17329"
                           zFract="0.73863748"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.33507"
                           xFract="0.62091436"
                           y3="1.39909"
                           yFract="0.32566211"
                           z3="3.12757"
                           zFract="0.72799537"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63786"
                           xFract="0.88892123"
                           y3="0.65208"
                           yFract="0.15178276"
                           z3="1.02514"
                           zFract="0.23861886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52548"
                           xFract="0.64307495"
                           y3="3.75968"
                           yFract="0.87512978"
                           z3="1.41974"
                           zFract="0.33046875"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48384"
                           xFract="0.87099583"
                           y3="2.92196"
                           yFract="0.68013613"
                           z3="2.99097"
                           zFract="0.69619939"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.65783"
                           xFract="0.19294413"
                           y3="2.21722"
                           yFract="0.51609585"
                           z3="2.68765"
                           zFract="0.62559647"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53139"
                           xFract="0.99291342"
                           y3="3.71529"
                           yFract="0.86479725"
                           z3="4.2371"
                           zFract="0.98625744"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3685"
                           xFract="0.74118861"
                           y3="1.86177"
                           yFract="0.43335879"
                           z3="1.77169"
                           zFract="0.41239113"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.11776"
                           xFract="0.47923951"
                           y3="0.92678"
                           yFract="0.21572388"
                           z3="4.26061"
                           zFract="0.9917298"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O4O1/rB:;s2;s2;s4;;;s5s7;s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42586"
                           xFract="0.16594664"
                           y3="0.08687"
                           yFract="0.02022048"
                           z3="3.19314"
                           zFract="0.74325791"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.07392"
                           xFract="0.35775371"
                           y3="2.27562"
                           yFract="0.52968945"
                           z3="0.87895"
                           zFract="0.20459063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6332"
                           xFract="0.07369406"
                           y3="2.74347"
                           yFract="0.63858953"
                           z3="1.35392"
                           zFract="0.31514802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44996"
                           xFract="0.40151858"
                           y3="3.31717"
                           yFract="0.77212801"
                           z3="3.18335"
                           zFract="0.74097912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.34161"
                           xFract="0.62167551"
                           y3="1.39675"
                           yFract="0.32511743"
                           z3="3.12401"
                           zFract="0.72716672"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63664"
                           xFract="0.88877924"
                           y3="0.64766"
                           yFract="0.15075393"
                           z3="1.02365"
                           zFract="0.23827203"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52481"
                           xFract="0.64299698"
                           y3="3.76925"
                           yFract="0.87735736"
                           z3="1.4139"
                           zFract="0.32910939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48669"
                           xFract="0.87132753"
                           y3="2.91881"
                           yFract="0.67940291"
                           z3="2.99561"
                           zFract="0.69727943"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.65627"
                           xFract="0.19276257"
                           y3="2.21405"
                           yFract="0.51535798"
                           z3="2.67576"
                           zFract="0.62282887"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53562"
                           xFract="0.99340572"
                           y3="3.70597"
                           yFract="0.86262786"
                           z3="4.24484"
                           zFract="0.98805906"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37264"
                           xFract="0.74167044"
                           y3="1.85499"
                           yFract="0.43178063"
                           z3="1.77814"
                           zFract="0.41389248"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.10769"
                           xFract="0.47806753"
                           y3="0.93225"
                           yFract="0.21699712"
                           z3="4.26132"
                           zFract="0.99189506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O4O1/rB:;s2;s2;;;;s5s7;s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42574"
                           xFract="0.16593268"
                           y3="0.08053"
                           yFract="0.01874473"
                           z3="3.19409"
                           zFract="0.74347904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.0719"
                           xFract="0.35751861"
                           y3="2.27929"
                           yFract="0.5305437"
                           z3="0.8758"
                           zFract="0.20385742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63018"
                           xFract="0.07334258"
                           y3="2.73984"
                           yFract="0.63774459"
                           z3="1.35147"
                           zFract="0.31457774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44853"
                           xFract="0.40135215"
                           y3="3.32756"
                           yFract="0.77454646"
                           z3="3.19335"
                           zFract="0.74330679"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.34808"
                           xFract="0.62242851"
                           y3="1.39436"
                           yFract="0.32456112"
                           z3="3.12045"
                           zFract="0.72633807"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63539"
                           xFract="0.88863376"
                           y3="0.64327"
                           yFract="0.14973209"
                           z3="1.02214"
                           zFract="0.23792055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52401"
                           xFract="0.64290387"
                           y3="3.7788"
                           yFract="0.87958028"
                           z3="1.4080"
                           zFract="0.32773606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48936"
                           xFract="0.87163827"
                           y3="2.91556"
                           yFract="0.67864642"
                           z3="3.00021"
                           zFract="0.69835015"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.65587"
                           xFract="0.19271602"
                           y3="2.21003"
                           yFract="0.51442225"
                           z3="2.66429"
                           zFract="0.62015903"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53967"
                           xFract="0.99387707"
                           y3="3.69712"
                           yFract="0.86056787"
                           z3="4.25298"
                           zFract="0.98995378"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37765"
                           xFract="0.74225352"
                           y3="1.84893"
                           yFract="0.43037006"
                           z3="1.78407"
                           zFract="0.41527278"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.0970"
                           xFract="0.47682339"
                           y3="0.93691"
                           yFract="0.21808182"
                           z3="4.26273"
                           zFract="0.99222326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O4O1/rB:;s2;s2;;;;s5s7;s3s4;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42557"
                           xFract="0.16591289"
                           y3="0.07441"
                           yFract="0.0173202"
                           z3="3.19499"
                           zFract="0.74368853"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06984"
                           xFract="0.35727886"
                           y3="2.28282"
                           yFract="0.53136537"
                           z3="0.87287"
                           zFract="0.20317541"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62718"
                           xFract="0.07299343"
                           y3="2.73624"
                           yFract="0.63690663"
                           z3="1.3488"
                           zFract="0.31395625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44726"
                           xFract="0.40120434"
                           y3="3.33808"
                           yFract="0.77699517"
                           z3="3.20328"
                           zFract="0.74561817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.35444"
                           xFract="0.62316871"
                           y3="1.39192"
                           yFract="0.32399317"
                           z3="3.11695"
                           zFract="0.72552338"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63411"
                           xFract="0.88848479"
                           y3="0.63891"
                           yFract="0.14871722"
                           z3="1.0206"
                           zFract="0.23756209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52309"
                           xFract="0.6427968"
                           y3="3.78831"
                           yFract="0.8817939"
                           z3="1.40203"
                           zFract="0.32634644"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49186"
                           xFract="0.87192923"
                           y3="2.9122"
                           yFract="0.67786432"
                           z3="3.00478"
                           zFract="0.6994139"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.65669"
                           xFract="0.19281146"
                           y3="2.20514"
                           yFract="0.51328402"
                           z3="2.6533"
                           zFract="0.61760092"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5435"
                           xFract="0.99432282"
                           y3="3.68879"
                           yFract="0.85862892"
                           z3="4.26143"
                           zFract="0.99192066"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38358"
                           xFract="0.74294367"
                           y3="1.84362"
                           yFract="0.42913406"
                           z3="1.78937"
                           zFract="0.41650645"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.0858"
                           xFract="0.47551989"
                           y3="0.94079"
                           yFract="0.21898495"
                           z3="4.26472"
                           zFract="0.99268647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O1O4O1/rB:;s2;s2;;;;s5s7;s3;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42533"
                           xFract="0.16588496"
                           y3="0.06853"
                           yFract="0.01595153"
                           z3="3.19585"
                           zFract="0.74388871"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06773"
                           xFract="0.35703329"
                           y3="2.28621"
                           yFract="0.53215445"
                           z3="0.87016"
                           zFract="0.20254461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62423"
                           xFract="0.0726501"
                           y3="2.73267"
                           yFract="0.63607565"
                           z3="1.34594"
                           zFract="0.31329054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44616"
                           xFract="0.40107632"
                           y3="3.34873"
                           yFract="0.77947414"
                           z3="3.21313"
                           zFract="0.74791092"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.36064"
                           xFract="0.62389029"
                           y3="1.38942"
                           yFract="0.32341125"
                           z3="3.11356"
                           zFract="0.7247343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63279"
                           xFract="0.88833116"
                           y3="0.63459"
                           yFract="0.14771167"
                           z3="1.01905"
                           zFract="0.2372013"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52205"
                           xFract="0.64267576"
                           y3="3.79777"
                           yFract="0.88399588"
                           z3="1.39601"
                           zFract="0.32494519"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49419"
                           xFract="0.8722004"
                           y3="2.90873"
                           yFract="0.67705662"
                           z3="3.0093"
                           zFract="0.70046601"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.65874"
                           xFract="0.19305004"
                           y3="2.19937"
                           yFract="0.51194096"
                           z3="2.64284"
                           zFract="0.61516618"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54705"
                           xFract="0.99473598"
                           y3="3.68105"
                           yFract="0.8568273"
                           z3="4.27007"
                           zFract="0.99393177"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39045"
                           xFract="0.74374323"
                           y3="1.83911"
                           yFract="0.42808428"
                           z3="1.79398"
                           zFract="0.41757951"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.07424"
                           xFract="0.4741745"
                           y3="0.94388"
                           yFract="0.2197042"
                           z3="4.26717"
                           zFract="0.99325675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O1O4O1/rB:;s2;s2;;;;s5;s3;s8;s5s6s7s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42502"
                           xFract="0.16584888"
                           y3="0.06288"
                           yFract="0.01463639"
                           z3="3.19665"
                           zFract="0.74407492"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06559"
                           xFract="0.35678423"
                           y3="2.28946"
                           yFract="0.53291094"
                           z3="0.86769"
                           zFract="0.20196968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62131"
                           xFract="0.07231026"
                           y3="2.72913"
                           yFract="0.63525165"
                           z3="1.3429"
                           zFract="0.31258293"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44523"
                           xFract="0.40096808"
                           y3="3.3595"
                           yFract="0.78198104"
                           z3="3.22288"
                           zFract="0.7501804"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.36665"
                           xFract="0.62458975"
                           y3="1.38683"
                           yFract="0.32280838"
                           z3="3.11032"
                           zFract="0.72398014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63145"
                           xFract="0.88817521"
                           y3="0.63032"
                           yFract="0.14671775"
                           z3="1.01748"
                           zFract="0.23683586"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.52088"
                           xFract="0.64253959"
                           y3="3.80717"
                           yFract="0.88618389"
                           z3="1.38992"
                           zFract="0.32352764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49634"
                           xFract="0.87245063"
                           y3="2.90517"
                           yFract="0.67622797"
                           z3="3.01379"
                           zFract="0.70151113"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.66205"
                           xFract="0.19343527"
                           y3="2.19271"
                           yFract="0.51039073"
                           z3="2.63293"
                           zFract="0.61285946"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55028"
                           xFract="0.9951119"
                           y3="3.67395"
                           yFract="0.85517465"
                           z3="4.27878"
                           zFract="0.99595917"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3983"
                           xFract="0.74465684"
                           y3="1.8354"
                           yFract="0.42722072"
                           z3="1.79781"
                           zFract="0.418471"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.06245"
                           xFract="0.47280233"
                           y3="0.94622"
                           yFract="0.22024888"
                           z3="4.26995"
                           zFract="0.99390384"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O1O3O1/rB:;s2;s2;;;;s5;s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42463"
                           xFract="0.16580349"
                           y3="0.05746"
                           yFract="0.0133748"
                           z3="3.19741"
                           zFract="0.74425182"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06339"
                           xFract="0.35652819"
                           y3="2.29258"
                           yFract="0.53363718"
                           z3="0.86547"
                           zFract="0.20145293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61845"
                           xFract="0.0719774"
                           y3="2.72558"
                           yFract="0.63442533"
                           z3="1.33971"
                           zFract="0.3118404"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44449"
                           xFract="0.40088196"
                           y3="3.3704"
                           yFract="0.7845182"
                           z3="3.23254"
                           zFract="0.75242893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.37242"
                           xFract="0.62526129"
                           y3="1.38415"
                           yFract="0.32218457"
                           z3="3.10726"
                           zFract="0.72326787"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.63009"
                           xFract="0.88801693"
                           y3="0.62608"
                           yFract="0.14573082"
                           z3="1.01588"
                           zFract="0.23646343"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51957"
                           xFract="0.64238713"
                           y3="3.81652"
                           yFract="0.88836026"
                           z3="1.38378"
                           zFract="0.32209845"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49833"
                           xFract="0.87268223"
                           y3="2.90152"
                           yFract="0.67537837"
                           z3="3.01824"
                           zFract="0.70254695"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.6666"
                           xFract="0.19396482"
                           y3="2.18519"
                           yFract="0.50864032"
                           z3="2.62358"
                           zFract="0.61068308"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55313"
                           xFract="0.99544359"
                           y3="3.66757"
                           yFract="0.8536896"
                           z3="4.28741"
                           zFract="0.99796795"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.40714"
                           xFract="0.74568567"
                           y3="1.83254"
                           yFract="0.42655501"
                           z3="1.80082"
                           zFract="0.41917163"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.05057"
                           xFract="0.4714197"
                           y3="0.94781"
                           yFract="0.22061898"
                           z3="4.27297"
                           zFract="0.9946068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O1O3O1/rB:;s2;s2;;;;s5;s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42414"
                           xFract="0.16574646"
                           y3="0.05228"
                           yFract="0.01216906"
                           z3="3.19811"
                           zFract="0.74441476"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06113"
                           xFract="0.35626516"
                           y3="2.29557"
                           yFract="0.53433315"
                           z3="0.86352"
                           zFract="0.20099904"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61566"
                           xFract="0.07165269"
                           y3="2.72202"
                           yFract="0.63359668"
                           z3="1.33641"
                           zFract="0.31107227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44394"
                           xFract="0.40081795"
                           y3="3.38142"
                           yFract="0.7870833"
                           z3="3.24208"
                           zFract="0.75464953"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.37794"
                           xFract="0.62590372"
                           y3="1.38137"
                           yFract="0.32153748"
                           z3="3.10442"
                           zFract="0.72260681"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62872"
                           xFract="0.88785748"
                           y3="0.62187"
                           yFract="0.14475087"
                           z3="1.01427"
                           zFract="0.23608868"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51813"
                           xFract="0.64221953"
                           y3="3.8258"
                           yFract="0.89052034"
                           z3="1.37759"
                           zFract="0.32065762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50016"
                           xFract="0.87289521"
                           y3="2.89777"
                           yFract="0.67450549"
                           z3="3.02266"
                           zFract="0.70357578"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.6724"
                           xFract="0.19463984"
                           y3="2.1768"
                           yFract="0.5066874"
                           z3="2.61479"
                           zFract="0.60863706"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55554"
                           xFract="0.99572408"
                           y3="3.66196"
                           yFract="0.85238378"
                           z3="4.29583"
                           zFract="0.99992785"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.41697"
                           xFract="0.74682972"
                           y3="1.83051"
                           yFract="0.42608249"
                           z3="1.80298"
                           zFract="0.41967441"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.0387"
                           xFract="0.47003823"
                           y3="0.94866"
                           yFract="0.22081683"
                           z3="4.2761"
                           zFract="0.99533536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O1O3O1/rB:;s2;s2;;;;s5;s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42356"
                           xFract="0.16567896"
                           y3="0.04733"
                           yFract="0.01101687"
                           z3="3.19876"
                           zFract="0.74456606"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.0588"
                           xFract="0.35599399"
                           y3="2.29842"
                           yFract="0.53499654"
                           z3="0.86184"
                           zFract="0.20060799"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61295"
                           xFract="0.07133729"
                           y3="2.71843"
                           yFract="0.63276104"
                           z3="1.33303"
                           zFract="0.31028552"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4436"
                           xFract="0.40077838"
                           y3="3.39258"
                           yFract="0.78968098"
                           z3="3.25151"
                           zFract="0.75684452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.38316"
                           xFract="0.62651125"
                           y3="1.37848"
                           yFract="0.32086478"
                           z3="3.10182"
                           zFract="0.72200162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62733"
                           xFract="0.88769571"
                           y3="0.61771"
                           yFract="0.14378256"
                           z3="1.01264"
                           zFract="0.23570927"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51656"
                           xFract="0.64203681"
                           y3="3.83501"
                           yFract="0.89266412"
                           z3="1.37133"
                           zFract="0.3192005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50183"
                           xFract="0.87308957"
                           y3="2.89393"
                           yFract="0.67361167"
                           z3="3.02705"
                           zFract="0.70459762"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.67942"
                           xFract="0.19545685"
                           y3="2.16757"
                           yFract="0.50453896"
                           z3="2.60654"
                           zFract="0.60671673"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55746"
                           xFract="0.99594754"
                           y3="3.65717"
                           yFract="0.85126882"
                           z3="0.00775"
                           zFract="0.00180394"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42776"
                           xFract="0.7480855"
                           y3="1.82934"
                           yFract="0.42581015"
                           z3="1.80428"
                           zFract="0.41997701"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.02698"
                           xFract="0.46867421"
                           y3="0.94876"
                           yFract="0.22084011"
                           z3="4.27924"
                           zFract="0.99606625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O1/rB:;s2;s2;;;;s5;s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42286"
                           xFract="0.16559749"
                           y3="0.04262"
                           yFract="0.00992053"
                           z3="3.19936"
                           zFract="0.74470572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.05641"
                           xFract="0.35571583"
                           y3="2.30114"
                           yFract="0.53562966"
                           z3="0.86045"
                           zFract="0.20028444"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61036"
                           xFract="0.07103586"
                           y3="2.71477"
                           yFract="0.63190912"
                           z3="1.32961"
                           zFract="0.30948945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44348"
                           xFract="0.40076441"
                           y3="3.40388"
                           yFract="0.79231125"
                           z3="3.26083"
                           zFract="0.75901391"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.38808"
                           xFract="0.62708385"
                           y3="1.37548"
                           yFract="0.32016648"
                           z3="3.09947"
                           zFract="0.72145462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62594"
                           xFract="0.88753394"
                           y3="0.61359"
                           yFract="0.14282356"
                           z3="1.0110"
                           zFract="0.23532753"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51484"
                           xFract="0.64183663"
                           y3="3.84417"
                           yFract="0.89479627"
                           z3="1.36502"
                           zFract="0.31773173"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50335"
                           xFract="0.87326648"
                           y3="2.8900"
                           yFract="0.67269689"
                           z3="3.03141"
                           zFract="0.70561249"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.68763"
                           xFract="0.19641236"
                           y3="2.15751"
                           yFract="0.50219733"
                           z3="2.59879"
                           zFract="0.60491279"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55885"
                           xFract="0.99610931"
                           y3="3.65327"
                           yFract="0.85036103"
                           z3="0.0153"
                           zFract="0.00356134"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43949"
                           xFract="0.74945068"
                           y3="1.82901"
                           yFract="0.42573334"
                           z3="1.80473"
                           zFract="0.42008175"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.01551"
                           xFract="0.46733929"
                           y3="0.94811"
                           yFract="0.22068881"
                           z3="4.28232"
                           zFract="0.99678317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O1/rB:;s2;s2;;;;s5;s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42205"
                           xFract="0.16550322"
                           y3="0.03815"
                           yFract="0.00888006"
                           z3="3.1999"
                           zFract="0.74483141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.05395"
                           xFract="0.35542953"
                           y3="2.30374"
                           yFract="0.53623486"
                           z3="0.85936"
                           zFract="0.20003073"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6079"
                           xFract="0.07074956"
                           y3="2.71104"
                           yFract="0.63104089"
                           z3="1.32619"
                           zFract="0.30869339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44358"
                           xFract="0.40077605"
                           y3="3.41531"
                           yFract="0.79497177"
                           z3="3.27003"
                           zFract="0.76115537"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.39269"
                           xFract="0.62762038"
                           y3="1.37237"
                           yFract="0.31944257"
                           z3="3.09739"
                           zFract="0.72097046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62454"
                           xFract="0.887371"
                           y3="0.60951"
                           yFract="0.14187387"
                           z3="1.00933"
                           zFract="0.23493881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51297"
                           xFract="0.641619"
                           y3="3.85325"
                           yFract="0.89690979"
                           z3="1.35864"
                           zFract="0.31624668"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50472"
                           xFract="0.87342592"
                           y3="2.8860"
                           yFract="0.67176582"
                           z3="3.03576"
                           zFract="0.70662502"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.69698"
                           xFract="0.19750055"
                           y3="2.14666"
                           yFract="0.4996718"
                           z3="2.59152"
                           zFract="0.60322057"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55967"
                           xFract="0.99620474"
                           y3="3.6503"
                           yFract="0.84966971"
                           z3="0.02221"
                           zFract="0.00516976"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.45209"
                           xFract="0.75091711"
                           y3="1.82952"
                           yFract="0.42585205"
                           z3="1.80437"
                           zFract="0.41999796"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.00437"
                           xFract="0.46604278"
                           y3="0.94672"
                           yFract="0.22036526"
                           z3="4.28525"
                           zFract="0.99746518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O1/rB:;s2;s2;;;;s5;s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.4211"
                           xFract="0.16539266"
                           y3="0.03391"
                           yFract="0.00789313"
                           z3="3.20039"
                           zFract="0.74494547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.0514"
                           xFract="0.35513275"
                           y3="2.3062"
                           yFract="0.53680747"
                           z3="0.85857"
                           zFract="0.19984684"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60559"
                           xFract="0.07048071"
                           y3="2.70721"
                           yFract="0.6301494"
                           z3="1.32281"
                           zFract="0.30790664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44392"
                           xFract="0.40081562"
                           y3="3.42688"
                           yFract="0.79766489"
                           z3="3.2791"
                           zFract="0.76326657"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.39697"
                           xFract="0.6281185"
                           y3="1.36914"
                           yFract="0.31869074"
                           z3="3.09557"
                           zFract="0.72054682"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62314"
                           xFract="0.88720806"
                           y3="0.60547"
                           yFract="0.14093349"
                           z3="1.00765"
                           zFract="0.23454776"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.51094"
                           xFract="0.64138274"
                           y3="3.86227"
                           yFract="0.89900935"
                           z3="1.3522"
                           zFract="0.31474766"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50596"
                           xFract="0.87357024"
                           y3="2.88191"
                           yFract="0.67081381"
                           z3="3.04009"
                           zFract="0.70763291"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.70742"
                           xFract="0.19871559"
                           y3="2.13507"
                           yFract="0.49697403"
                           z3="2.58466"
                           zFract="0.60162379"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55988"
                           xFract="0.99622918"
                           y3="3.6483"
                           yFract="0.84920418"
                           z3="0.02834"
                           zFract="0.00659662"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46548"
                           xFract="0.75247549"
                           y3="1.83086"
                           yFract="0.42616396"
                           z3="1.80323"
                           zFract="0.4197326"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.99366"
                           xFract="0.46479631"
                           y3="0.94456"
                           yFract="0.21986248"
                           z3="4.28796"
                           zFract="0.99809598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O1/rB:;s2;;;;;s5;s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.42002"
                           xFract="0.16526696"
                           y3="0.0299"
                           yFract="0.00695974"
                           z3="3.20082"
                           zFract="0.74504556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.04878"
                           xFract="0.35482783"
                           y3="2.30854"
                           yFract="0.53735214"
                           z3="0.85809"
                           zFract="0.19973511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60345"
                           xFract="0.07023165"
                           y3="2.70324"
                           yFract="0.62922531"
                           z3="1.3195"
                           zFract="0.30713618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4445"
                           xFract="0.40088312"
                           y3="3.4386"
                           yFract="0.80039292"
                           z3="3.28806"
                           zFract="0.76535216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.40093"
                           xFract="0.62857938"
                           y3="1.3658"
                           yFract="0.31791329"
                           z3="3.09401"
                           zFract="0.72018371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62175"
                           xFract="0.88704629"
                           y3="0.60148"
                           yFract="0.14000475"
                           z3="1.00596"
                           zFract="0.23415438"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50876"
                           xFract="0.64112902"
                           y3="3.87121"
                           yFract="0.90109029"
                           z3="1.34569"
                           zFract="0.31323235"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50708"
                           xFract="0.87370059"
                           y3="2.87775"
                           yFract="0.6698455"
                           z3="3.04442"
                           zFract="0.70864079"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.7189"
                           xFract="0.20005168"
                           y3="2.12276"
                           yFract="0.49410867"
                           z3="2.57815"
                           zFract="0.60010848"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55945"
                           xFract="0.99617914"
                           y3="3.64731"
                           yFract="0.84897374"
                           z3="0.03357"
                           zFract="0.00781399"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.47958"
                           xFract="0.75411649"
                           y3="1.83301"
                           yFract="0.42666441"
                           z3="1.80139"
                           zFract="0.41930431"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.98347"
                           xFract="0.46361036"
                           y3="0.94165"
                           yFract="0.21918513"
                           z3="4.2904"
                           zFract="0.99866393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O1/rB:;s2;;;;;s5;s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.4188"
                           xFract="0.16512497"
                           y3="0.02613"
                           yFract="0.0060822"
                           z3="3.20119"
                           zFract="0.74513168"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.04607"
                           xFract="0.35451243"
                           y3="2.31075"
                           yFract="0.53786656"
                           z3="0.85793"
                           zFract="0.19969787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60151"
                           xFract="0.07000587"
                           y3="2.69914"
                           yFract="0.62827097"
                           z3="1.31631"
                           zFract="0.30639365"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44532"
                           xFract="0.40097856"
                           y3="3.45046"
                           yFract="0.80315354"
                           z3="3.2969"
                           zFract="0.76740982"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.40457"
                           xFract="0.62900302"
                           y3="1.36235"
                           yFract="0.31711025"
                           z3="3.09272"
                           zFract="0.71988344"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.62036"
                           xFract="0.88688452"
                           y3="0.59753"
                           yFract="0.13908532"
                           z3="1.00425"
                           zFract="0.23375635"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50642"
                           xFract="0.64085668"
                           y3="3.88009"
                           yFract="0.90315726"
                           z3="1.33912"
                           zFract="0.31170307"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50806"
                           xFract="0.87381464"
                           y3="2.87352"
                           yFract="0.66886089"
                           z3="3.04873"
                           zFract="0.70964401"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.73134"
                           xFract="0.20149949"
                           y3="2.1098"
                           yFract="0.49109201"
                           z3="2.57194"
                           zFract="0.59866299"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55838"
                           xFract="0.99605461"
                           y3="3.64735"
                           yFract="0.84898305"
                           z3="0.03779"
                           zFract="0.00879627"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49429"
                           xFract="0.7558285"
                           y3="1.83595"
                           yFract="0.42734874"
                           z3="1.79892"
                           zFract="0.41872938"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.97386"
                           xFract="0.46249192"
                           y3="0.93797"
                           yFract="0.21832855"
                           z3="4.29253"
                           zFract="0.99915972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s2;;;;;s5;s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41743"
                           xFract="0.16496553"
                           y3="0.02259"
                           yFract="0.00525821"
                           z3="3.2015"
                           zFract="0.74520384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.04327"
                           xFract="0.35418655"
                           y3="2.31284"
                           yFract="0.53835304"
                           z3="0.8581"
                           zFract="0.19973744"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59979"
                           xFract="0.06980569"
                           y3="2.69487"
                           yFract="0.62727705"
                           z3="1.31327"
                           zFract="0.30568604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4464"
                           xFract="0.40110425"
                           y3="3.46246"
                           yFract="0.80594674"
                           z3="3.3056"
                           zFract="0.7694349"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.40791"
                           xFract="0.62939174"
                           y3="1.3588"
                           yFract="0.31628392"
                           z3="3.09167"
                           zFract="0.71963903"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61898"
                           xFract="0.88672391"
                           y3="0.59364"
                           yFract="0.13817986"
                           z3="1.00252"
                           zFract="0.23335366"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50391"
                           xFract="0.64056456"
                           y3="3.88889"
                           yFract="0.90520561"
                           z3="1.33247"
                           zFract="0.31015517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50894"
                           xFract="0.87391706"
                           y3="2.86922"
                           yFract="0.66785999"
                           z3="3.05304"
                           zFract="0.71064724"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.74466"
                           xFract="0.20304972"
                           y3="2.09622"
                           yFract="0.48793103"
                           z3="2.56596"
                           zFract="0.59727105"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55666"
                           xFract="0.99585443"
                           y3="3.64843"
                           yFract="0.84923444"
                           z3="0.04091"
                           zFract="0.0095225"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.50948"
                           xFract="0.75759636"
                           y3="1.83965"
                           yFract="0.42820998"
                           z3="1.79593"
                           zFract="0.4180334"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.96489"
                           xFract="0.46144796"
                           y3="0.93353"
                           yFract="0.21729506"
                           z3="4.2943"
                           zFract="0.99957172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s2;;;;;s5;s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41589"
                           xFract="0.1647863"
                           y3="0.01929"
                           yFract="0.00449008"
                           z3="3.20174"
                           zFract="0.74525971"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.0404"
                           xFract="0.35385253"
                           y3="2.31479"
                           yFract="0.53880693"
                           z3="0.85858"
                           zFract="0.19984917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59831"
                           xFract="0.06963344"
                           y3="2.69042"
                           yFract="0.62624124"
                           z3="1.3104"
                           zFract="0.305018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44773"
                           xFract="0.40125904"
                           y3="3.4746"
                           yFract="0.80877253"
                           z3="3.31418"
                           zFract="0.77143204"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.41094"
                           xFract="0.62974438"
                           y3="1.35515"
                           yFract="0.31543432"
                           z3="3.09085"
                           zFract="0.71944816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61762"
                           xFract="0.88656562"
                           y3="0.5898"
                           yFract="0.13728603"
                           z3="1.00079"
                           zFract="0.23295098"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.50122"
                           xFract="0.64025149"
                           y3="3.89761"
                           yFract="0.90723534"
                           z3="1.32576"
                           zFract="0.3085933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.5097"
                           xFract="0.87400551"
                           y3="2.86486"
                           yFract="0.66684513"
                           z3="3.05735"
                           zFract="0.71165047"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.7588"
                           xFract="0.20469538"
                           y3="2.08208"
                           yFract="0.48463971"
                           z3="2.56014"
                           zFract="0.59591634"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55433"
                           xFract="0.99558326"
                           y3="3.65052"
                           yFract="0.84972092"
                           z3="0.04288"
                           zFract="0.00998105"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.52504"
                           xFract="0.75940729"
                           y3="1.84408"
                           yFract="0.42924114"
                           z3="1.79249"
                           zFract="0.41723268"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.95664"
                           xFract="0.46048779"
                           y3="0.92833"
                           yFract="0.21608467"
                           z3="4.2957"
                           zFract="0.99989759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s2;;;;;s5;s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.4142"
                           xFract="0.16458961"
                           y3="0.01623"
                           yFract="0.00377781"
                           z3="3.20193"
                           zFract="0.74530393"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.03745"
                           xFract="0.3535092"
                           y3="2.31661"
                           yFract="0.53923057"
                           z3="0.85939"
                           zFract="0.20003771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59707"
                           xFract="0.06948912"
                           y3="2.68579"
                           yFract="0.62516353"
                           z3="1.30773"
                           zFract="0.30439651"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44933"
                           xFract="0.40144526"
                           y3="3.48687"
                           yFract="0.81162859"
                           z3="3.32261"
                           zFract="0.77339426"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.41369"
                           xFract="0.63006444"
                           y3="1.35142"
                           yFract="0.3145661"
                           z3="3.09025"
                           zFract="0.7193085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61627"
                           xFract="0.88640851"
                           y3="0.58603"
                           yFract="0.1364085"
                           z3="0.99904"
                           zFract="0.23254363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49836"
                           xFract="0.63991863"
                           y3="3.90624"
                           yFract="0.90924412"
                           z3="1.31897"
                           zFract="0.30701281"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51036"
                           xFract="0.87408233"
                           y3="2.86044"
                           yFract="0.6658163"
                           z3="3.06165"
                           zFract="0.71265136"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.77365"
                           xFract="0.20642368"
                           y3="2.06745"
                           yFract="0.48123432"
                           z3="2.55444"
                           zFract="0.59458957"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5514"
                           xFract="0.99524225"
                           y3="3.65359"
                           yFract="0.85043552"
                           z3="0.04366"
                           zFract="0.01016261"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.54082"
                           xFract="0.76124382"
                           y3="1.84921"
                           yFract="0.43043523"
                           z3="1.78871"
                           zFract="0.41635282"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.94915"
                           xFract="0.45961608"
                           y3="0.9224"
                           yFract="0.21470436"
                           z3="0.00058"
                           zFract="0.000135"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s2;;;;;s5;s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41234"
                           xFract="0.16437314"
                           y3="0.01341"
                           yFract="0.00312141"
                           z3="3.20204"
                           zFract="0.74532954"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.03442"
                           xFract="0.35315656"
                           y3="2.31829"
                           yFract="0.53962162"
                           z3="0.86052"
                           zFract="0.20030074"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.5961"
                           xFract="0.06937623"
                           y3="2.68097"
                           yFract="0.62404159"
                           z3="1.30527"
                           zFract="0.3038239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45119"
                           xFract="0.40166173"
                           y3="3.49926"
                           yFract="0.81451257"
                           z3="3.3309"
                           zFract="0.7753239"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.41616"
                           xFract="0.6303519"
                           y3="1.34761"
                           yFract="0.31367926"
                           z3="3.08986"
                           zFract="0.71921772"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61493"
                           xFract="0.88625255"
                           y3="0.58234"
                           yFract="0.13554959"
                           z3="0.9973"
                           zFract="0.23213862"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.49532"
                           xFract="0.63956483"
                           y3="3.91479"
                           yFract="0.91123428"
                           z3="1.31213"
                           zFract="0.30542068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51092"
                           xFract="0.8741475"
                           y3="2.85598"
                           yFract="0.66477816"
                           z3="3.06595"
                           zFract="0.71365226"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.78913"
                           xFract="0.20822529"
                           y3="2.05238"
                           yFract="0.47772652"
                           z3="2.54878"
                           zFract="0.59327211"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54795"
                           xFract="0.99484073"
                           y3="3.65759"
                           yFract="0.85136658"
                           z3="0.04325"
                           zFract="0.01006718"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.5567"
                           xFract="0.76309199"
                           y3="1.8550"
                           yFract="0.43178295"
                           z3="1.78468"
                           zFract="0.41541477"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.94247"
                           xFract="0.45883864"
                           y3="0.91575"
                           yFract="0.21315646"
                           z3="0.0012"
                           zFract="0.00027932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.41032"
                           xFract="0.16413804"
                           y3="0.01083"
                           yFract="0.00252087"
                           z3="3.20209"
                           zFract="0.74534117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.03133"
                           xFract="0.35279693"
                           y3="2.31982"
                           yFract="0.53997775"
                           z3="0.86196"
                           zFract="0.20063592"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59539"
                           xFract="0.0692936"
                           y3="2.67597"
                           yFract="0.62287775"
                           z3="1.30304"
                           zFract="0.30330483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45331"
                           xFract="0.40190846"
                           y3="3.51174"
                           yFract="0.8174175"
                           z3="3.33904"
                           zFract="0.77721863"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.41838"
                           xFract="0.63061028"
                           y3="1.34374"
                           yFract="0.31277845"
                           z3="3.08964"
                           zFract="0.71916652"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61362"
                           xFract="0.88610009"
                           y3="0.57873"
                           yFract="0.1347093"
                           z3="0.99556"
                           zFract="0.23173361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.4921"
                           xFract="0.63919007"
                           y3="3.92324"
                           yFract="0.91320116"
                           z3="1.30522"
                           zFract="0.30381226"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51139"
                           xFract="0.8742022"
                           y3="2.85148"
                           yFract="0.6637307"
                           z3="3.07024"
                           zFract="0.71465083"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.80513"
                           xFract="0.21008743"
                           y3="2.03693"
                           yFract="0.47413027"
                           z3="2.54313"
                           zFract="0.59195697"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54403"
                           xFract="0.9943845"
                           y3="3.66245"
                           yFract="0.85249783"
                           z3="0.04165"
                           zFract="0.00969475"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.57253"
                           xFract="0.76493434"
                           y3="1.86139"
                           yFract="0.43327034"
                           z3="1.7805"
                           zFract="0.41444181"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.93665"
                           xFract="0.45816128"
                           y3="0.90844"
                           yFract="0.21145494"
                           z3="0.00144"
                           zFract="0.00033518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40812"
                           xFract="0.163882"
                           y3="0.0085"
                           yFract="0.00197852"
                           z3="3.20207"
                           zFract="0.74533652"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.02818"
                           xFract="0.35243032"
                           y3="2.32121"
                           yFract="0.5403013"
                           z3="0.86372"
                           zFract="0.20104559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59496"
                           xFract="0.06924355"
                           y3="2.67079"
                           yFract="0.62167202"
                           z3="1.30103"
                           zFract="0.30283697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45569"
                           xFract="0.40218545"
                           y3="3.52429"
                           yFract="0.82033873"
                           z3="3.3470"
                           zFract="0.77907145"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42035"
                           xFract="0.63083955"
                           y3="1.33982"
                           yFract="0.311866"
                           z3="3.08959"
                           zFract="0.71915488"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61231"
                           xFract="0.88594763"
                           y3="0.57522"
                           yFract="0.13389229"
                           z3="0.99383"
                           zFract="0.23133092"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.4887"
                           xFract="0.63879437"
                           y3="3.93157"
                           yFract="0.91514011"
                           z3="1.29826"
                           zFract="0.3021922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51176"
                           xFract="0.87424526"
                           y3="2.84694"
                           yFract="0.66267394"
                           z3="3.07451"
                           zFract="0.71564475"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.82157"
                           xFract="0.21200078"
                           y3="2.02118"
                           yFract="0.47046419"
                           z3="2.53744"
                           zFract="0.59063253"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53973"
                           xFract="0.99388406"
                           y3="3.66806"
                           yFract="0.85380366"
                           z3="0.03893"
                           zFract="0.00906162"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.58818"
                           xFract="0.76675575"
                           y3="1.86833"
                           yFract="0.43488574"
                           z3="1.77626"
                           zFract="0.41345487"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.93172"
                           xFract="0.45758751"
                           y3="0.9005"
                           yFract="0.20960677"
                           z3="0.00132"
                           zFract="0.00030725"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40577"
                           xFract="0.1636085"
                           y3="0.00642"
                           yFract="0.00149436"
                           z3="3.20198"
                           zFract="0.74531557"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.02498"
                           xFract="0.3520579"
                           y3="2.32245"
                           yFract="0.54058993"
                           z3="0.86576"
                           zFract="0.20152044"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59479"
                           xFract="0.06922377"
                           y3="2.66544"
                           yFract="0.62042672"
                           z3="1.29924"
                           zFract="0.30242032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45833"
                           xFract="0.40249271"
                           y3="3.53689"
                           yFract="0.8232716"
                           z3="3.35478"
                           zFract="0.78088238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42209"
                           xFract="0.63104206"
                           y3="1.33587"
                           yFract="0.31094657"
                           z3="3.08969"
                           zFract="0.71917815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.61103"
                           xFract="0.88579866"
                           y3="0.57183"
                           yFract="0.13310321"
                           z3="0.99212"
                           zFract="0.23093289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.48511"
                           xFract="0.63837655"
                           y3="3.93978"
                           yFract="0.91705113"
                           z3="1.29125"
                           zFract="0.30056051"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51206"
                           xFract="0.87428018"
                           y3="2.84239"
                           yFract="0.66161485"
                           z3="3.07877"
                           zFract="0.71663634"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.83834"
                           xFract="0.21395253"
                           y3="2.0052"
                           yFract="0.46674457"
                           z3="2.53168"
                           zFract="0.58929179"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53515"
                           xFract="0.99335102"
                           y3="3.67432"
                           yFract="0.85526078"
                           z3="0.03513"
                           zFract="0.00817711"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6035"
                           xFract="0.76853874"
                           y3="1.87577"
                           yFract="0.43661753"
                           z3="1.77202"
                           zFract="0.41246794"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92771"
                           xFract="0.45712082"
                           y3="0.89201"
                           yFract="0.20763057"
                           z3="0.00087"
                           zFract="0.00020251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40325"
                           xFract="0.16331521"
                           y3="0.00459"
                           yFract="0.0010684"
                           z3="3.20181"
                           zFract="0.745276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.02174"
                           xFract="0.35168081"
                           y3="2.32353"
                           yFract="0.54084132"
                           z3="0.8681"
                           zFract="0.20206511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.5949"
                           xFract="0.06923657"
                           y3="2.65995"
                           yFract="0.61914882"
                           z3="1.29767"
                           zFract="0.30205487"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46121"
                           xFract="0.40282789"
                           y3="3.54951"
                           yFract="0.82620912"
                           z3="3.36237"
                           zFract="0.78264908"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42362"
                           xFract="0.63122013"
                           y3="1.33189"
                           yFract="0.31002016"
                           z3="3.08991"
                           zFract="0.71922936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60975"
                           xFract="0.88564969"
                           y3="0.56856"
                           yFract="0.13234206"
                           z3="0.99044"
                           zFract="0.23054184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.48135"
                           xFract="0.63793895"
                           y3="3.94786"
                           yFract="0.91893189"
                           z3="1.2842"
                           zFract="0.2989195"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51227"
                           xFract="0.87430462"
                           y3="2.83782"
                           yFract="0.66055111"
                           z3="3.08301"
                           zFract="0.71762327"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.85533"
                           xFract="0.21592988"
                           y3="1.98905"
                           yFract="0.46298538"
                           z3="2.5258"
                           zFract="0.58792312"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5304"
                           xFract="0.9927982"
                           y3="3.68111"
                           yFract="0.85684127"
                           z3="0.03035"
                           zFract="0.00706448"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.61838"
                           xFract="0.77027053"
                           y3="1.88365"
                           yFract="0.43845173"
                           z3="1.76786"
                           zFract="0.41149963"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92464"
                           xFract="0.45676352"
                           y3="0.88305"
                           yFract="0.20554498"
                           z3="0.00014"
                           zFract="0.00003259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.40058"
                           xFract="0.16300447"
                           y3="0.0030"
                           yFract="0.0006983"
                           z3="3.20157"
                           zFract="0.74522014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.01849"
                           xFract="0.35130257"
                           y3="2.32445"
                           yFract="0.54105546"
                           z3="0.8707"
                           zFract="0.20267031"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59527"
                           xFract="0.06927963"
                           y3="2.65433"
                           yFract="0.61784067"
                           z3="1.29631"
                           zFract="0.30173831"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46433"
                           xFract="0.40319101"
                           y3="3.5621"
                           yFract="0.82913966"
                           z3="3.36975"
                           zFract="0.78436691"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42495"
                           xFract="0.63137492"
                           y3="1.32791"
                           yFract="0.30909375"
                           z3="3.09025"
                           zFract="0.7193085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60849"
                           xFract="0.88550304"
                           y3="0.56544"
                           yFract="0.13161582"
                           z3="0.98879"
                           zFract="0.23015777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.47741"
                           xFract="0.6374804"
                           y3="3.95578"
                           yFract="0.9207754"
                           z3="1.27712"
                           zFract="0.29727151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.5124"
                           xFract="0.87431975"
                           y3="2.83324"
                           yFract="0.65948503"
                           z3="3.08722"
                           zFract="0.71860322"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.87244"
                           xFract="0.21792121"
                           y3="1.97281"
                           yFract="0.45920524"
                           z3="2.51981"
                           zFract="0.58652884"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52559"
                           xFract="0.99223839"
                           y3="3.68829"
                           yFract="0.85851253"
                           z3="0.02467"
                           zFract="0.00574236"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63269"
                           xFract="0.77193598"
                           y3="1.8919"
                           yFract="0.44037206"
                           z3="1.76384"
                           zFract="0.41056391"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92255"
                           xFract="0.45652028"
                           y3="0.87369"
                           yFract="0.20336628"
                           z3="4.29532"
                           zFract="0.99980914"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.39776"
                           xFract="0.16267626"
                           y3="0.00167"
                           yFract="0.00038872"
                           z3="3.20125"
                           zFract="0.74514565"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.01522"
                           xFract="0.35092199"
                           y3="2.3252"
                           yFract="0.54123004"
                           z3="0.87354"
                           zFract="0.20333136"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59589"
                           xFract="0.06935179"
                           y3="2.6486"
                           yFract="0.61650692"
                           z3="1.29515"
                           zFract="0.3014683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46767"
                           xFract="0.40357973"
                           y3="3.57463"
                           yFract="0.83205623"
                           z3="3.37689"
                           zFract="0.78602886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4261"
                           xFract="0.63150876"
                           y3="1.32394"
                           yFract="0.30816966"
                           z3="3.09069"
                           zFract="0.71941092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60724"
                           xFract="0.88535756"
                           y3="0.56249"
                           yFract="0.13092916"
                           z3="0.9872"
                           zFract="0.22978767"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.47331"
                           xFract="0.63700322"
                           y3="3.96354"
                           yFract="0.92258168"
                           z3="1.27001"
                           zFract="0.29561653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51246"
                           xFract="0.87432673"
                           y3="2.82868"
                           yFract="0.65842362"
                           z3="3.09138"
                           zFract="0.71957153"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.88957"
                           xFract="0.21991486"
                           y3="1.95654"
                           yFract="0.45541812"
                           z3="2.51368"
                           zFract="0.58510198"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52083"
                           xFract="0.99168441"
                           y3="3.69574"
                           yFract="0.86024665"
                           z3="0.01821"
                           zFract="0.00423869"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64633"
                           xFract="0.77352345"
                           y3="1.90045"
                           yFract="0.44236222"
                           z3="1.7600"
                           zFract="0.40967008"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92145"
                           xFract="0.45639225"
                           y3="0.86406"
                           yFract="0.20112473"
                           z3="4.2942"
                           zFract="0.99954844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.39481"
                           xFract="0.16233293"
                           y3="0.00059"
                           yFract="0.00013733"
                           z3="3.20085"
                           zFract="0.74505254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.01196"
                           xFract="0.35054258"
                           y3="2.32579"
                           yFract="0.54136737"
                           z3="0.87662"
                           zFract="0.20404829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59676"
                           xFract="0.06945304"
                           y3="2.64279"
                           yFract="0.61515454"
                           z3="1.29416"
                           zFract="0.30123786"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47121"
                           xFract="0.40399173"
                           y3="3.58705"
                           yFract="0.83494719"
                           z3="3.38379"
                           zFract="0.78763496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42709"
                           xFract="0.63162398"
                           y3="1.31999"
                           yFract="0.30725023"
                           z3="3.09121"
                           zFract="0.71953196"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60598"
                           xFract="0.88521092"
                           y3="0.55972"
                           yFract="0.1302844"
                           z3="0.98566"
                           zFract="0.22942921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.46903"
                           xFract="0.6365051"
                           y3="3.97114"
                           yFract="0.92435071"
                           z3="1.2629"
                           zFract="0.29396156"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51244"
                           xFract="0.8743244"
                           y3="2.82413"
                           yFract="0.65736452"
                           z3="3.09551"
                           zFract="0.72053286"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.90664"
                           xFract="0.22190152"
                           y3="1.9403"
                           yFract="0.45163799"
                           z3="2.50742"
                           zFract="0.58364486"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51624"
                           xFract="0.99115021"
                           y3="3.7033"
                           yFract="0.86200637"
                           z3="0.01107"
                           zFract="0.00257673"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6592"
                           xFract="0.77502131"
                           y3="1.90923"
                           yFract="0.44440591"
                           z3="1.75637"
                           zFract="0.40882514"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92136"
                           xFract="0.45638178"
                           y3="0.85428"
                           yFract="0.19884827"
                           z3="4.2930"
                           zFract="0.99926912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.39172"
                           xFract="0.16197331"
                           y3="4.2959"
                           yFract="0.99994415"
                           z3="3.20037"
                           zFract="0.74494082"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.00872"
                           xFract="0.3501655"
                           y3="2.32622"
                           yFract="0.54146746"
                           z3="0.87991"
                           zFract="0.20481409"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59784"
                           xFract="0.06957874"
                           y3="2.63692"
                           yFract="0.6137882"
                           z3="1.29335"
                           zFract="0.30104932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47494"
                           xFract="0.40442584"
                           y3="3.59932"
                           yFract="0.83780325"
                           z3="3.39043"
                           zFract="0.78918053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42792"
                           xFract="0.63172057"
                           y3="1.31607"
                           yFract="0.30633779"
                           z3="3.0918"
                           zFract="0.71966929"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60473"
                           xFract="0.88506544"
                           y3="0.55714"
                           yFract="0.12968386"
                           z3="0.98419"
                           zFract="0.22908704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.4646"
                           xFract="0.63598952"
                           y3="3.97855"
                           yFract="0.92607551"
                           z3="1.25579"
                           zFract="0.29230659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51236"
                           xFract="0.87431509"
                           y3="2.8196"
                           yFract="0.65631009"
                           z3="3.09958"
                           zFract="0.72148022"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.92356"
                           xFract="0.22387073"
                           y3="1.92414"
                           yFract="0.44787647"
                           z3="2.50102"
                           zFract="0.58215515"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51193"
                           xFract="0.99064859"
                           y3="3.71087"
                           yFract="0.86376842"
                           z3="0.00338"
                           zFract="0.00078675"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.67124"
                           xFract="0.77642256"
                           y3="1.91816"
                           yFract="0.44648452"
                           z3="1.75298"
                           zFract="0.40803606"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92228"
                           xFract="0.45648885"
                           y3="0.84448"
                           yFract="0.19656715"
                           z3="4.2918"
                           zFract="0.9989898"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s1s2;s1;;;;s5;s2s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.38852"
                           xFract="0.16160088"
                           y3="4.29532"
                           yFract="0.99980914"
                           z3="3.19981"
                           zFract="0.74481047"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.00552"
                           xFract="0.34979307"
                           y3="2.32648"
                           yFract="0.54152798"
                           z3="0.88338"
                           zFract="0.20562179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.59914"
                           xFract="0.06973004"
                           y3="2.6310"
                           yFract="0.61241022"
                           z3="1.29268"
                           zFract="0.30089336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47885"
                           xFract="0.4048809"
                           y3="3.61139"
                           yFract="0.84061275"
                           z3="3.39678"
                           zFract="0.7906586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42862"
                           xFract="0.63180204"
                           y3="1.3122"
                           yFract="0.30543698"
                           z3="3.09245"
                           zFract="0.71982059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60347"
                           xFract="0.8849188"
                           y3="0.55477"
                           yFract="0.1291322"
                           z3="0.98281"
                           zFract="0.22876582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.46002"
                           xFract="0.63545649"
                           y3="3.98577"
                           yFract="0.92775609"
                           z3="1.24867"
                           zFract="0.29064928"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51222"
                           xFract="0.8742988"
                           y3="2.8151"
                           yFract="0.65526264"
                           z3="3.1036"
                           zFract="0.72241594"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.94024"
                           xFract="0.22581201"
                           y3="1.90811"
                           yFract="0.44414521"
                           z3="2.49449"
                           zFract="0.58063518"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50799"
                           xFract="0.99019004"
                           y3="3.71831"
                           yFract="0.8655002"
                           z3="4.29138"
                           zFract="0.99889204"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.68236"
                           xFract="0.77771675"
                           y3="1.92719"
                           yFract="0.44858641"
                           z3="1.74984"
                           zFract="0.40730517"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92424"
                           xFract="0.45671696"
                           y3="0.83481"
                           yFract="0.1943163"
                           z3="4.29069"
                           zFract="0.99873143"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O3O1/rB:;s1s2;s1;;;;s5;s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.3852"
                           xFract="0.16121449"
                           y3="4.29498"
                           yFract="0.99973"
                           z3="3.19916"
                           zFract="0.74465917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.00236"
                           xFract="0.3494253"
                           y3="2.32658"
                           yFract="0.54155126"
                           z3="0.88701"
                           zFract="0.20646674"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60064"
                           xFract="0.06990461"
                           y3="2.62507"
                           yFract="0.61102991"
                           z3="1.29214"
                           zFract="0.30076767"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.4829"
                           xFract="0.40535225"
                           y3="3.62323"
                           yFract="0.84336871"
                           z3="3.40284"
                           zFract="0.79206917"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42919"
                           xFract="0.63186838"
                           y3="1.30838"
                           yFract="0.30454781"
                           z3="3.09314"
                           zFract="0.7199812"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.6022"
                           xFract="0.88477099"
                           y3="0.55262"
                           yFract="0.12863175"
                           z3="0.98151"
                           zFract="0.22846323"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45529"
                           xFract="0.63490599"
                           y3="3.9928"
                           yFract="0.92939244"
                           z3="1.24157"
                           zFract="0.28899664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51201"
                           xFract="0.87427436"
                           y3="2.81064"
                           yFract="0.6542245"
                           z3="3.10757"
                           zFract="0.72334003"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.95661"
                           xFract="0.22771721"
                           y3="1.89224"
                           yFract="0.4404512"
                           z3="2.48785"
                           zFract="0.57908961"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5045"
                           xFract="0.98978386"
                           y3="3.72554"
                           yFract="0.86718311"
                           z3="4.28292"
                           zFract="0.99692283"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.69252"
                           xFract="0.77889921"
                           y3="1.93624"
                           yFract="0.45069295"
                           z3="1.74695"
                           zFract="0.40663247"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.92725"
                           xFract="0.45706728"
                           y3="0.82541"
                           yFract="0.19212828"
                           z3="4.28978"
                           zFract="0.99851961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O3O1/rB:;s1s2;s1;;;;s5;s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.38179"
                           xFract="0.16081762"
                           y3="4.29488"
                           yFract="0.99970672"
                           z3="3.19842"
                           zFract="0.74448692"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99926"
                           xFract="0.34906451"
                           y3="2.32653"
                           yFract="0.54153962"
                           z3="0.89079"
                           zFract="0.2073466"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60232"
                           xFract="0.07010014"
                           y3="2.61912"
                           yFract="0.60964494"
                           z3="1.29172"
                           zFract="0.30066991"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.48707"
                           xFract="0.40583757"
                           y3="3.63479"
                           yFract="0.8460595"
                           z3="3.40858"
                           zFract="0.79340525"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.42965"
                           xFract="0.63192192"
                           y3="1.30463"
                           yFract="0.30367493"
                           z3="3.09386"
                           zFract="0.72014879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.60092"
                           xFract="0.88462202"
                           y3="0.5507"
                           yFract="0.12818484"
                           z3="0.9803"
                           zFract="0.22818158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45041"
                           xFract="0.63433804"
                           y3="3.99963"
                           yFract="0.93098224"
                           z3="1.23448"
                           zFract="0.28734632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51175"
                           xFract="0.8742441"
                           y3="2.80621"
                           yFract="0.65319334"
                           z3="3.11147"
                           zFract="0.72424782"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.9726"
                           xFract="0.22957818"
                           y3="1.87655"
                           yFract="0.43679908"
                           z3="2.48112"
                           zFract="0.57752309"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50153"
                           xFract="0.9894382"
                           y3="3.73245"
                           yFract="0.86879153"
                           z3="4.27422"
                           zFract="0.99489776"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.70169"
                           xFract="0.77996644"
                           y3="1.94524"
                           yFract="0.45278786"
                           z3="1.7443"
                           zFract="0.40601564"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.93131"
                           xFract="0.4575398"
                           y3="0.81645"
                           yFract="0.19004269"
                           z3="4.28918"
                           zFract="0.99837995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O3O1/rB:;s1s2;s1;;;;s5;s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.3783"
                           xFract="0.16041144"
                           y3="4.29502"
                           yFract="0.99973931"
                           z3="3.1976"
                           zFract="0.74429605"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99623"
                           xFract="0.34871187"
                           y3="2.32633"
                           yFract="0.54149307"
                           z3="0.8947"
                           zFract="0.20825672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60417"
                           xFract="0.07031545"
                           y3="2.61318"
                           yFract="0.60826231"
                           z3="1.29141"
                           zFract="0.30059775"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49136"
                           xFract="0.40633686"
                           y3="3.64602"
                           yFract="0.84867347"
                           z3="3.4140"
                           zFract="0.79466685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43002"
                           xFract="0.63196498"
                           y3="1.30094"
                           yFract="0.30281602"
                           z3="3.09462"
                           zFract="0.7203257"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59961"
                           xFract="0.88446956"
                           y3="0.54901"
                           yFract="0.12779146"
                           z3="0.97919"
                           zFract="0.22792321"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.44539"
                           xFract="0.63375379"
                           y3="4.00627"
                           yFract="0.93252781"
                           z3="1.2274"
                           zFract="0.28569833"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51143"
                           xFract="0.87420686"
                           y3="2.80183"
                           yFract="0.65217382"
                           z3="3.11531"
                           zFract="0.72514165"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.98815"
                           xFract="0.23138795"
                           y3="1.86105"
                           yFract="0.43319119"
                           z3="2.47432"
                           zFract="0.57594027"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49915"
                           xFract="0.98916121"
                           y3="3.73899"
                           yFract="0.87031383"
                           z3="4.2654"
                           zFract="0.99284475"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.70984"
                           xFract="0.78091497"
                           y3="1.95414"
                           yFract="0.45485948"
                           z3="1.74188"
                           zFract="0.40545234"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.93646"
                           xFract="0.45813917"
                           y3="0.80809"
                           yFract="0.18809676"
                           z3="4.2890"
                           zFract="0.99833805"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O3O1/rB:;s1s2;s1;;;;s5;s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.37472"
                           xFract="0.15999479"
                           y3="4.2954"
                           yFract="0.99982776"
                           z3="3.19668"
                           zFract="0.7440819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99329"
                           xFract="0.3483697"
                           y3="2.32599"
                           yFract="0.54141393"
                           z3="0.8987"
                           zFract="0.20918778"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60617"
                           xFract="0.07054821"
                           y3="2.60725"
                           yFract="0.606882"
                           z3="1.29119"
                           zFract="0.30054654"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49573"
                           xFract="0.40684545"
                           y3="3.6569"
                           yFract="0.85120598"
                           z3="3.41907"
                           zFract="0.79584698"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43031"
                           xFract="0.63199873"
                           y3="1.29732"
                           yFract="0.3019734"
                           z3="3.09539"
                           zFract="0.72050493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59829"
                           xFract="0.88431593"
                           y3="0.54757"
                           yFract="0.12745628"
                           z3="0.9782"
                           zFract="0.22769277"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.44023"
                           xFract="0.63315326"
                           y3="4.01273"
                           yFract="0.93403149"
                           z3="1.22034"
                           zFract="0.28405499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51106"
                           xFract="0.87416379"
                           y3="2.79749"
                           yFract="0.65116361"
                           z3="3.11909"
                           zFract="0.72602151"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.00323"
                           xFract="0.23314301"
                           y3="1.84573"
                           yFract="0.4296252"
                           z3="2.46747"
                           zFract="0.57434581"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49739"
                           xFract="0.98895638"
                           y3="3.7451"
                           yFract="0.87173603"
                           z3="4.25655"
                           zFract="0.99078476"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71694"
                           xFract="0.78174129"
                           y3="1.96288"
                           yFract="0.45689387"
                           z3="1.73967"
                           zFract="0.40493793"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.94271"
                           xFract="0.45886657"
                           y3="0.80049"
                           yFract="0.18632773"
                           z3="4.28936"
                           zFract="0.99842185"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O3O1/rB:;s1s2;s1;;;;s5;s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.37108"
                           xFract="0.15957115"
                           y3="4.29601"
                           yFract="0.99996975"
                           z3="3.19566"
                           zFract="0.74384448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99043"
                           xFract="0.34803685"
                           y3="2.32552"
                           yFract="0.54130453"
                           z3="0.90279"
                           zFract="0.2101398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.60832"
                           xFract="0.07079844"
                           y3="2.60134"
                           yFract="0.60550634"
                           z3="1.29106"
                           zFract="0.30051628"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50017"
                           xFract="0.40736219"
                           y3="3.66738"
                           yFract="0.85364537"
                           z3="3.42378"
                           zFract="0.79694331"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43053"
                           xFract="0.63202434"
                           y3="1.29378"
                           yFract="0.30114941"
                           z3="3.09617"
                           zFract="0.72068648"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59694"
                           xFract="0.88415881"
                           y3="0.54637"
                           yFract="0.12717696"
                           z3="0.9773"
                           zFract="0.22748328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.43493"
                           xFract="0.63253642"
                           y3="4.0190"
                           yFract="0.93549094"
                           z3="1.21327"
                           zFract="0.28240933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51064"
                           xFract="0.87411491"
                           y3="2.79318"
                           yFract="0.65016038"
                           z3="3.12281"
                           zFract="0.7268874"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.01777"
                           xFract="0.23483523"
                           y3="1.83059"
                           yFract="0.42610111"
                           z3="2.46062"
                           zFract="0.57275136"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49627"
                           xFract="0.98882603"
                           y3="3.75073"
                           yFract="0.87304651"
                           z3="4.24777"
                           zFract="0.98874107"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7230"
                           xFract="0.78244658"
                           y3="1.97141"
                           yFract="0.45887937"
                           z3="1.73763"
                           zFract="0.40446308"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.95008"
                           xFract="0.45972432"
                           y3="0.79381"
                           yFract="0.18477284"
                           z3="4.29037"
                           zFract="0.99865694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO1O3O1/rB:;s1s2;s1;;;;s5;s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.36738"
                           xFract="0.15914053"
                           y3="0.00071"
                           yFract="0.00016526"
                           z3="3.19453"
                           zFract="0.74358146"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.98767"
                           xFract="0.34771563"
                           y3="2.32492"
                           yFract="0.54116487"
                           z3="0.90695"
                           zFract="0.21110811"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61061"
                           xFract="0.07106496"
                           y3="2.59544"
                           yFract="0.60413302"
                           z3="1.29099"
                           zFract="0.30049999"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50466"
                           xFract="0.40788476"
                           y3="3.67745"
                           yFract="0.85598934"
                           z3="3.42812"
                           zFract="0.79795352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43068"
                           xFract="0.63204179"
                           y3="1.29031"
                           yFract="0.30034171"
                           z3="3.09695"
                           zFract="0.72086804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59556"
                           xFract="0.8839982"
                           y3="0.54542"
                           yFract="0.12695583"
                           z3="0.97652"
                           zFract="0.22730172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.42948"
                           xFract="0.63190213"
                           y3="4.02509"
                           yFract="0.93690849"
                           z3="1.20621"
                           zFract="0.28076599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51018"
                           xFract="0.87406138"
                           y3="2.7889"
                           yFract="0.64916414"
                           z3="3.12648"
                           zFract="0.72774165"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.03177"
                           xFract="0.2364646"
                           y3="1.81559"
                           yFract="0.4226096"
                           z3="2.4538"
                           zFract="0.57116389"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49582"
                           xFract="0.98877365"
                           y3="3.75586"
                           yFract="0.87424061"
                           z3="4.23912"
                           zFract="0.98672763"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72801"
                           xFract="0.78302966"
                           y3="1.9797"
                           yFract="0.46080901"
                           z3="1.73575"
                           zFract="0.40402548"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.9586"
                           xFract="0.4607159"
                           y3="0.78818"
                           yFract="0.18346237"
                           z3="4.29214"
                           zFract="0.99906894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.36363"
                           xFract="0.15870409"
                           y3="0.00178"
                           yFract="0.00041433"
                           z3="3.1933"
                           zFract="0.74329515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.98503"
                           xFract="0.34740837"
                           y3="2.32421"
                           yFract="0.5409996"
                           z3="0.91117"
                           zFract="0.21209039"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61302"
                           xFract="0.07134544"
                           y3="2.58956"
                           yFract="0.60276435"
                           z3="1.29098"
                           zFract="0.30049766"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.50918"
                           xFract="0.40841081"
                           y3="3.68708"
                           yFract="0.85823089"
                           z3="3.43209"
                           zFract="0.79887761"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43079"
                           xFract="0.6320546"
                           y3="1.28691"
                           yFract="0.2995503"
                           z3="3.09774"
                           zFract="0.72105193"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59415"
                           xFract="0.8838341"
                           y3="0.54471"
                           yFract="0.12679056"
                           z3="0.97584"
                           zFract="0.22714344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.42388"
                           xFract="0.63125038"
                           y3="4.03103"
                           yFract="0.93829113"
                           z3="1.19913"
                           zFract="0.279118"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50966"
                           xFract="0.87400086"
                           y3="2.78465"
                           yFract="0.64817488"
                           z3="3.1301"
                           zFract="0.72858427"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.04517"
                           xFract="0.23802414"
                           y3="1.80071"
                           yFract="0.41914603"
                           z3="2.44703"
                           zFract="0.56958805"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49602"
                           xFract="0.98879693"
                           y3="3.76047"
                           yFract="0.87531366"
                           z3="4.2307"
                           zFract="0.98476773"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73197"
                           xFract="0.78349054"
                           y3="1.9877"
                           yFract="0.46267115"
                           z3="1.7340"
                           zFract="0.40361814"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.96831"
                           xFract="0.46184599"
                           y3="0.78375"
                           yFract="0.18243121"
                           z3="4.29479"
                           zFract="0.99968578"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.35983"
                           xFract="0.15826184"
                           y3="0.00309"
                           yFract="0.00071925"
                           z3="3.19195"
                           zFract="0.74298092"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.9825"
                           xFract="0.34711392"
                           y3="2.32339"
                           yFract="0.54080873"
                           z3="0.91543"
                           zFract="0.21308198"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61556"
                           xFract="0.07164106"
                           y3="2.58369"
                           yFract="0.60139801"
                           z3="1.29103"
                           zFract="0.3005093"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51373"
                           xFract="0.40894036"
                           y3="3.69626"
                           yFract="0.86036769"
                           z3="3.43567"
                           zFract="0.79971091"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43087"
                           xFract="0.63206391"
                           y3="1.28359"
                           yFract="0.29877751"
                           z3="3.09851"
                           zFract="0.72123116"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59271"
                           xFract="0.88366651"
                           y3="0.54425"
                           yFract="0.12668349"
                           z3="0.97527"
                           zFract="0.22701076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41813"
                           xFract="0.63058118"
                           y3="4.03681"
                           yFract="0.93963652"
                           z3="1.19204"
                           zFract="0.27746768"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50911"
                           xFract="0.87393685"
                           y3="2.78042"
                           yFract="0.64719028"
                           z3="3.13368"
                           zFract="0.72941758"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05797"
                           xFract="0.23951385"
                           y3="1.78589"
                           yFract="0.41569642"
                           z3="2.44036"
                           zFract="0.5680355"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49688"
                           xFract="0.98889702"
                           y3="3.76455"
                           yFract="0.87626335"
                           z3="4.22258"
                           zFract="0.98287766"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73489"
                           xFract="0.78383038"
                           y3="1.99538"
                           yFract="0.4644588"
                           z3="1.73235"
                           zFract="0.40323407"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.97922"
                           xFract="0.46311573"
                           y3="0.78064"
                           yFract="0.1817073"
                           z3="0.00229"
                           zFract="0.00053304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.3560"
                           xFract="0.15781609"
                           y3="0.00464"
                           yFract="0.00108004"
                           z3="3.19047"
                           zFract="0.74263642"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.98009"
                           xFract="0.34683344"
                           y3="2.32247"
                           yFract="0.54059459"
                           z3="0.91973"
                           zFract="0.21408288"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.61822"
                           xFract="0.07195064"
                           y3="2.57782"
                           yFract="0.60003166"
                           z3="1.29113"
                           zFract="0.30053257"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51829"
                           xFract="0.40947106"
                           y3="3.70498"
                           yFract="0.86239742"
                           z3="3.43886"
                           zFract="0.80045344"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43092"
                           xFract="0.63206973"
                           y3="1.28033"
                           yFract="0.29801869"
                           z3="3.09928"
                           zFract="0.72141039"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.59124"
                           xFract="0.88349543"
                           y3="0.54402"
                           yFract="0.12662995"
                           z3="0.9748"
                           zFract="0.22690136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41221"
                           xFract="0.62989219"
                           y3="4.04245"
                           yFract="0.94094933"
                           z3="1.1849"
                           zFract="0.27580573"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50851"
                           xFract="0.87386702"
                           y3="2.7762"
                           yFract="0.646208"
                           z3="3.13723"
                           zFract="0.7302439"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07013"
                           xFract="0.24092907"
                           y3="1.7711"
                           yFract="0.4122538"
                           z3="2.43383"
                           zFract="0.56651553"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49838"
                           xFract="0.9890716"
                           y3="3.76811"
                           yFract="0.877092"
                           z3="4.21483"
                           zFract="0.98107372"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73676"
                           xFract="0.78404801"
                           y3="2.00272"
                           yFract="0.46616731"
                           z3="1.73078"
                           zFract="0.40286863"/>
                     <atom elementType="O"
                           id="a12"
                           x3="3.99137"
                           xFract="0.46452979"
                           y3="0.77894"
                           yFract="0.1813116"
                           z3="0.00698"
                           zFract="0.00162471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.35213"
                           xFract="0.15736568"
                           y3="0.00643"
                           yFract="0.00149669"
                           z3="3.18885"
                           zFract="0.74225934"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97781"
                           xFract="0.34656809"
                           y3="2.32145"
                           yFract="0.54035716"
                           z3="0.92404"
                           zFract="0.2150861"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62099"
                           xFract="0.07227302"
                           y3="2.57195"
                           yFract="0.59866532"
                           z3="1.29128"
                           zFract="0.30056749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52285"
                           xFract="0.41000177"
                           y3="3.71323"
                           yFract="0.86431775"
                           z3="3.44166"
                           zFract="0.80110519"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43096"
                           xFract="0.63207438"
                           y3="1.27714"
                           yFract="0.29727616"
                           z3="3.10003"
                           zFract="0.72158497"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58974"
                           xFract="0.88332085"
                           y3="0.54403"
                           yFract="0.12663228"
                           z3="0.97443"
                           zFract="0.22681524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.40611"
                           xFract="0.62918225"
                           y3="4.04796"
                           yFract="0.94223187"
                           z3="1.17771"
                           zFract="0.27413213"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50787"
                           xFract="0.87379253"
                           y3="2.77198"
                           yFract="0.64522572"
                           z3="3.14074"
                           zFract="0.73106091"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08165"
                           xFract="0.24226981"
                           y3="1.75626"
                           yFract="0.40879953"
                           z3="2.42747"
                           zFract="0.56503513"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50048"
                           xFract="0.989316"
                           y3="3.77113"
                           yFract="0.87779496"
                           z3="4.20754"
                           zFract="0.97937685"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73759"
                           xFract="0.78414461"
                           y3="2.0097"
                           yFract="0.46779202"
                           z3="1.72926"
                           zFract="0.40251482"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.00478"
                           xFract="0.4660905"
                           y3="0.77873"
                           yFract="0.18126272"
                           z3="0.01282"
                           zFract="0.00298407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.34823"
                           xFract="0.15691179"
                           y3="0.00846"
                           yFract="0.00196921"
                           z3="3.18709"
                           zFract="0.74184967"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97567"
                           xFract="0.34631902"
                           y3="2.32036"
                           yFract="0.54010345"
                           z3="0.92837"
                           zFract="0.21609398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62387"
                           xFract="0.0726082"
                           y3="2.56606"
                           yFract="0.59729432"
                           z3="1.29146"
                           zFract="0.30060939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52741"
                           xFract="0.41053248"
                           y3="3.72104"
                           yFract="0.86613566"
                           z3="3.44407"
                           zFract="0.80166616"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43099"
                           xFract="0.63207787"
                           y3="1.27401"
                           yFract="0.2965476"
                           z3="3.10076"
                           zFract="0.72175489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58821"
                           xFract="0.88314278"
                           y3="0.54428"
                           yFract="0.12669047"
                           z3="0.97416"
                           zFract="0.22675239"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.39983"
                           xFract="0.62845136"
                           y3="4.05335"
                           yFract="0.94348649"
                           z3="1.17046"
                           zFract="0.27244457"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50718"
                           xFract="0.87371223"
                           y3="2.76775"
                           yFract="0.64424112"
                           z3="3.14424"
                           zFract="0.7318756"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09249"
                           xFract="0.24353141"
                           y3="1.74133"
                           yFract="0.40532432"
                           z3="2.42133"
                           zFract="0.56360594"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50317"
                           xFract="0.98962907"
                           y3="3.77363"
                           yFract="0.87837688"
                           z3="4.20077"
                           zFract="0.97780101"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73737"
                           xFract="0.78411901"
                           y3="2.0163"
                           yFract="0.46932829"
                           z3="1.7278"
                           zFract="0.40217498"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.01945"
                           xFract="0.46779784"
                           y3="0.78004"
                           yFract="0.18156764"
                           z3="0.01984"
                           zFract="0.0046181"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.34431"
                           xFract="0.15645556"
                           y3="0.01076"
                           yFract="0.00250457"
                           z3="3.18516"
                           zFract="0.74140043"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97368"
                           xFract="0.34608742"
                           y3="2.3192"
                           yFract="0.53983344"
                           z3="0.9327"
                           zFract="0.21710187"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62687"
                           xFract="0.07295735"
                           y3="2.56014"
                           yFract="0.59591634"
                           z3="1.29168"
                           zFract="0.3006606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53198"
                           xFract="0.41106436"
                           y3="3.7284"
                           yFract="0.86784882"
                           z3="3.4461"
                           zFract="0.80213867"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43103"
                           xFract="0.63208253"
                           y3="1.27094"
                           yFract="0.29583301"
                           z3="3.10146"
                           zFract="0.72191782"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58664"
                           xFract="0.88296006"
                           y3="0.54476"
                           yFract="0.1268022"
                           z3="0.97397"
                           zFract="0.22670816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.39336"
                           xFract="0.62769836"
                           y3="4.05863"
                           yFract="0.9447155"
                           z3="1.16313"
                           zFract="0.27073839"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50646"
                           xFract="0.87362843"
                           y3="2.76351"
                           yFract="0.64325418"
                           z3="3.14772"
                           zFract="0.73268563"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.10264"
                           xFract="0.2447127"
                           y3="1.72622"
                           yFract="0.40180721"
                           z3="2.41547"
                           zFract="0.56224193"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50641"
                           xFract="0.99000616"
                           y3="3.77559"
                           yFract="0.8788331"
                           z3="4.1946"
                           zFract="0.97636484"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73611"
                           xFract="0.78397236"
                           y3="2.02252"
                           yFract="0.4707761"
                           z3="1.72636"
                           zFract="0.4018398"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.03539"
                           xFract="0.469653"
                           y3="0.78289"
                           yFract="0.18223103"
                           z3="0.02808"
                           zFract="0.0065361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.34038"
                           xFract="0.15599818"
                           y3="0.01332"
                           yFract="0.00310046"
                           z3="3.18307"
                           zFract="0.74091394"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97185"
                           xFract="0.34587444"
                           y3="2.31797"
                           yFract="0.53954713"
                           z3="0.93702"
                           zFract="0.21810742"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.62999"
                           xFract="0.07332047"
                           y3="2.55417"
                           yFract="0.59452672"
                           z3="1.29193"
                           zFract="0.30071879"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53654"
                           xFract="0.41159506"
                           y3="3.73536"
                           yFract="0.86946888"
                           z3="3.44775"
                           zFract="0.80252274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43109"
                           xFract="0.63208951"
                           y3="1.26794"
                           yFract="0.29513471"
                           z3="3.10213"
                           zFract="0.72207378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58505"
                           xFract="0.88277501"
                           y3="0.54546"
                           yFract="0.12696514"
                           z3="0.97386"
                           zFract="0.22668256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38669"
                           xFract="0.62692208"
                           y3="4.06382"
                           yFract="0.94592356"
                           z3="1.15571"
                           zFract="0.26901125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50569"
                           xFract="0.87353881"
                           y3="2.75923"
                           yFract="0.64225794"
                           z3="3.15119"
                           zFract="0.73349333"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.11207"
                           xFract="0.2458102"
                           y3="1.71087"
                           yFract="0.39823423"
                           z3="2.40992"
                           zFract="0.56095007"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51015"
                           xFract="0.99044143"
                           y3="3.77703"
                           yFract="0.87916829"
                           z3="4.1891"
                           zFract="0.97508462"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7338"
                           xFract="0.78370352"
                           y3="2.02833"
                           yFract="0.47212847"
                           z3="1.72493"
                           zFract="0.40150694"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.05257"
                           xFract="0.47165247"
                           y3="0.78727"
                           yFract="0.18325055"
                           z3="0.03756"
                           zFract="0.00874273"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.33644"
                           xFract="0.15553963"
                           y3="0.01616"
                           yFract="0.00376152"
                           z3="3.18079"
                           zFract="0.74038324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97019"
                           xFract="0.34568124"
                           y3="2.31668"
                           yFract="0.53924686"
                           z3="0.94133"
                           zFract="0.21911065"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63321"
                           xFract="0.07369522"
                           y3="2.54816"
                           yFract="0.59312779"
                           z3="1.29222"
                           zFract="0.30078629"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.54112"
                           xFract="0.4121281"
                           y3="3.74193"
                           yFract="0.87099816"
                           z3="3.44905"
                           zFract="0.80282534"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43118"
                           xFract="0.63209998"
                           y3="1.2650"
                           yFract="0.29445037"
                           z3="3.10276"
                           zFract="0.72222042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58342"
                           xFract="0.88258531"
                           y3="0.54639"
                           yFract="0.12718161"
                           z3="0.97383"
                           zFract="0.22667558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37982"
                           xFract="0.62612253"
                           y3="4.0689"
                           yFract="0.94710602"
                           z3="1.14819"
                           zFract="0.26726085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50488"
                           xFract="0.87344454"
                           y3="2.75492"
                           yFract="0.64125471"
                           z3="3.15467"
                           zFract="0.73430336"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.12076"
                           xFract="0.24682157"
                           y3="1.69522"
                           yFract="0.39459143"
                           z3="2.40474"
                           zFract="0.55974433"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51435"
                           xFract="0.99093024"
                           y3="3.77794"
                           yFract="0.8793801"
                           z3="4.18434"
                           zFract="0.97397665"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73042"
                           xFract="0.78331014"
                           y3="2.03375"
                           yFract="0.47339007"
                           z3="1.72352"
                           zFract="0.40117874"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.07097"
                           xFract="0.47379392"
                           y3="0.79312"
                           yFract="0.18461224"
                           z3="0.04824"
                           zFract="0.01122868"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.33249"
                           xFract="0.15507991"
                           y3="0.01928"
                           yFract="0.00448775"
                           z3="3.17831"
                           zFract="0.73980597"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.9687"
                           xFract="0.34550783"
                           y3="2.31534"
                           yFract="0.53893496"
                           z3="0.94562"
                           zFract="0.22010922"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.63656"
                           xFract="0.07408511"
                           y3="2.54209"
                           yFract="0.59171489"
                           z3="1.29253"
                           zFract="0.30085845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5457"
                           xFract="0.41266114"
                           y3="3.74816"
                           yFract="0.8724483"
                           z3="3.45001"
                           zFract="0.80304879"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43131"
                           xFract="0.63211511"
                           y3="1.26213"
                           yFract="0.29378233"
                           z3="3.10334"
                           zFract="0.72235542"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58176"
                           xFract="0.88239211"
                           y3="0.54754"
                           yFract="0.12744929"
                           z3="0.97387"
                           zFract="0.22668489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37273"
                           xFract="0.62529737"
                           y3="4.07389"
                           yFract="0.94826752"
                           z3="1.14058"
                           zFract="0.26548949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50403"
                           xFract="0.87334562"
                           y3="2.75057"
                           yFract="0.64024218"
                           z3="3.15814"
                           zFract="0.73511106"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.12867"
                           xFract="0.24774216"
                           y3="1.67919"
                           yFract="0.39086017"
                           z3="2.39997"
                           zFract="0.55863404"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51897"
                           xFract="0.99146793"
                           y3="3.7783"
                           yFract="0.8794639"
                           z3="4.18041"
                           zFract="0.97306188"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72599"
                           xFract="0.78279456"
                           y3="2.03875"
                           yFract="0.47455391"
                           z3="1.72213"
                           zFract="0.40085519"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.0905"
                           xFract="0.47606689"
                           y3="0.8004"
                           yFract="0.18630678"
                           z3="0.0601"
                           zFract="0.0139893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.32856"
                           xFract="0.15462252"
                           y3="0.0227"
                           yFract="0.00528381"
                           z3="3.17562"
                           zFract="0.73917983"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96741"
                           xFract="0.3453577"
                           y3="2.31397"
                           yFract="0.53861607"
                           z3="0.94987"
                           zFract="0.22109848"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64001"
                           xFract="0.07448663"
                           y3="2.53594"
                           yFract="0.59028338"
                           z3="1.29288"
                           zFract="0.30093992"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5503"
                           xFract="0.4131965"
                           y3="3.75407"
                           yFract="0.87382395"
                           z3="3.45064"
                           zFract="0.80319544"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43149"
                           xFract="0.63213606"
                           y3="1.25933"
                           yFract="0.29313058"
                           z3="3.10386"
                           zFract="0.72247646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.58008"
                           xFract="0.88219659"
                           y3="0.54891"
                           yFract="0.12776818"
                           z3="0.97398"
                           zFract="0.22671049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.36545"
                           xFract="0.62445009"
                           y3="4.07878"
                           yFract="0.94940576"
                           z3="1.13286"
                           zFract="0.26369253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50314"
                           xFract="0.87324204"
                           y3="2.74617"
                           yFract="0.639218"
                           z3="3.16161"
                           zFract="0.73591876"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13578"
                           xFract="0.24856965"
                           y3="1.66274"
                           yFract="0.38703115"
                           z3="2.39566"
                           zFract="0.55763081"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52395"
                           xFract="0.99204752"
                           y3="3.77811"
                           yFract="0.87941967"
                           z3="4.17737"
                           zFract="0.97235426"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72049"
                           xFract="0.78215445"
                           y3="2.04334"
                           yFract="0.47562231"
                           z3="1.72076"
                           zFract="0.4005363"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.11109"
                           xFract="0.47846323"
                           y3="0.80902"
                           yFract="0.18831323"
                           z3="0.07306"
                           zFract="0.01700596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.32465"
                           xFract="0.15416746"
                           y3="0.02642"
                           yFract="0.00614971"
                           z3="3.17272"
                           zFract="0.73850481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96632"
                           xFract="0.34523084"
                           y3="2.31257"
                           yFract="0.53829019"
                           z3="0.95407"
                           zFract="0.2220761"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64358"
                           xFract="0.07490212"
                           y3="2.52973"
                           yFract="0.58883789"
                           z3="1.29325"
                           zFract="0.30102604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55493"
                           xFract="0.41373536"
                           y3="3.7597"
                           yFract="0.87513443"
                           z3="3.45098"
                           zFract="0.80327458"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43173"
                           xFract="0.632164"
                           y3="1.25659"
                           yFract="0.2924928"
                           z3="3.10432"
                           zFract="0.72258354"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57838"
                           xFract="0.88199873"
                           y3="0.55049"
                           yFract="0.12813596"
                           z3="0.97414"
                           zFract="0.22674773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.35797"
                           xFract="0.62357955"
                           y3="4.08356"
                           yFract="0.95051838"
                           z3="1.12505"
                           zFract="0.26187462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50221"
                           xFract="0.8731338"
                           y3="2.74172"
                           yFract="0.63818219"
                           z3="3.16509"
                           zFract="0.73672879"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14205"
                           xFract="0.24929937"
                           y3="1.64581"
                           yFract="0.38309041"
                           z3="2.39185"
                           zFract="0.55674397"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52924"
                           xFract="0.99266319"
                           y3="3.77735"
                           yFract="0.87924277"
                           z3="4.1753"
                           zFract="0.97187244"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71393"
                           xFract="0.78139098"
                           y3="2.04751"
                           yFract="0.47659295"
                           z3="1.71942"
                           zFract="0.40022439"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.1326"
                           xFract="0.48096664"
                           y3="0.81889"
                           yFract="0.19061064"
                           z3="0.08702"
                           zFract="0.02025539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.32076"
                           xFract="0.15371473"
                           y3="0.03044"
                           yFract="0.00708543"
                           z3="3.16959"
                           zFract="0.73777624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96545"
                           xFract="0.34512959"
                           y3="2.31115"
                           yFract="0.53795966"
                           z3="0.95821"
                           zFract="0.22303975"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.64725"
                           xFract="0.07532925"
                           y3="2.52344"
                           yFract="0.58737379"
                           z3="1.29365"
                           zFract="0.30111915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55959"
                           xFract="0.4142777"
                           y3="3.7651"
                           yFract="0.87639137"
                           z3="3.45104"
                           zFract="0.80328854"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43205"
                           xFract="0.63220124"
                           y3="1.25395"
                           yFract="0.29187829"
                           z3="3.10471"
                           zFract="0.72267432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57666"
                           xFract="0.88179855"
                           y3="0.55229"
                           yFract="0.12855494"
                           z3="0.97436"
                           zFract="0.22679894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.35031"
                           xFract="0.62268805"
                           y3="4.08821"
                           yFract="0.95160075"
                           z3="1.11716"
                           zFract="0.26003808"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50125"
                           xFract="0.87302207"
                           y3="2.73722"
                           yFract="0.63713474"
                           z3="3.16857"
                           zFract="0.73753882"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14746"
                           xFract="0.24992901"
                           y3="1.62838"
                           yFract="0.37903328"
                           z3="2.38857"
                           zFract="0.55598049"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53479"
                           xFract="0.99330912"
                           y3="3.7760"
                           yFract="0.87892854"
                           z3="4.17427"
                           zFract="0.97163269"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.70631"
                           xFract="0.78050414"
                           y3="2.05127"
                           yFract="0.47746815"
                           z3="1.71814"
                           zFract="0.39992645"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.15487"
                           xFract="0.4835585"
                           y3="0.82993"
                           yFract="0.19318039"
                           z3="0.10186"
                           zFract="0.02370966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.31691"
                           xFract="0.15326665"
                           y3="0.03477"
                           yFract="0.00809331"
                           z3="3.16623"
                           zFract="0.73699415"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.9648"
                           xFract="0.34505394"
                           y3="2.30971"
                           yFract="0.53762448"
                           z3="0.96229"
                           zFract="0.22398944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65103"
                           xFract="0.07576918"
                           y3="2.51707"
                           yFract="0.58589106"
                           z3="1.29408"
                           zFract="0.30121924"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56429"
                           xFract="0.41482471"
                           y3="3.77029"
                           yFract="0.87759944"
                           z3="3.45085"
                           zFract="0.80324432"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43246"
                           xFract="0.63224896"
                           y3="1.25139"
                           yFract="0.29128241"
                           z3="3.10501"
                           zFract="0.72274415"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57492"
                           xFract="0.88159605"
                           y3="0.5543"
                           yFract="0.1290228"
                           z3="0.97462"
                           zFract="0.22685946"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.34251"
                           xFract="0.62178026"
                           y3="4.09271"
                           yFract="0.9526482"
                           z3="1.10922"
                           zFract="0.25818991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50025"
                           xFract="0.87290569"
                           y3="2.73266"
                           yFract="0.63607332"
                           z3="3.17204"
                           zFract="0.73834652"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15197"
                           xFract="0.2504539"
                           y3="1.61042"
                           yFract="0.37485278"
                           z3="2.38585"
                           zFract="0.55534736"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54053"
                           xFract="0.99397716"
                           y3="3.77405"
                           yFract="0.87847464"
                           z3="4.17434"
                           zFract="0.97164898"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.69767"
                           xFract="0.77949858"
                           y3="2.05461"
                           yFract="0.47824559"
                           z3="1.71693"
                           zFract="0.3996448"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.17772"
                           xFract="0.48621787"
                           y3="0.84205"
                           yFract="0.19600153"
                           z3="0.11744"
                           zFract="0.02733617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.31311"
                           xFract="0.1528244"
                           y3="0.03941"
                           yFract="0.00917335"
                           z3="3.16264"
                           zFract="0.73615851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.9644"
                           xFract="0.34500738"
                           y3="2.30827"
                           yFract="0.53728929"
                           z3="0.9663"
                           zFract="0.22492284"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6549"
                           xFract="0.07621958"
                           y3="2.51064"
                           yFract="0.58439437"
                           z3="1.29453"
                           zFract="0.30132398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56903"
                           xFract="0.41537637"
                           y3="3.77531"
                           yFract="0.87876793"
                           z3="3.45043"
                           zFract="0.80314655"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43296"
                           xFract="0.63230715"
                           y3="1.24893"
                           yFract="0.2907098"
                           z3="3.10522"
                           zFract="0.72279303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57317"
                           xFract="0.88139238"
                           y3="0.55651"
                           yFract="0.12953721"
                           z3="0.97493"
                           zFract="0.22693162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33457"
                           xFract="0.62085617"
                           y3="4.09702"
                           yFract="0.95365143"
                           z3="1.10125"
                           zFract="0.25633476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49922"
                           xFract="0.87278581"
                           y3="2.72806"
                           yFract="0.63500259"
                           z3="3.1755"
                           zFract="0.7391519"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15558"
                           xFract="0.25087404"
                           y3="1.59195"
                           yFract="0.37055357"
                           z3="2.38369"
                           zFract="0.55484459"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54641"
                           xFract="0.9946615"
                           y3="3.77148"
                           yFract="0.87787643"
                           z3="4.17554"
                           zFract="0.9719283"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.68802"
                           xFract="0.77837548"
                           y3="2.05754"
                           yFract="0.4789276"
                           z3="1.71582"
                           zFract="0.39938643"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.20092"
                           xFract="0.48891796"
                           y3="0.8552"
                           yFract="0.19906242"
                           z3="0.13359"
                           zFract="0.03109536"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.30937"
                           xFract="0.15238912"
                           y3="0.04435"
                           yFract="0.01032322"
                           z3="3.15882"
                           zFract="0.73526934"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96424"
                           xFract="0.34498876"
                           y3="2.30684"
                           yFract="0.53695644"
                           z3="0.97021"
                           zFract="0.22583296"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.65887"
                           xFract="0.07668163"
                           y3="2.50414"
                           yFract="0.58288138"
                           z3="1.29501"
                           zFract="0.30143571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5738"
                           xFract="0.41593152"
                           y3="3.78018"
                           yFract="0.8799015"
                           z3="3.44981"
                           zFract="0.80300224"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43356"
                           xFract="0.63237698"
                           y3="1.24658"
                           yFract="0.2901628"
                           z3="3.10533"
                           zFract="0.72281863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.57142"
                           xFract="0.8811887"
                           y3="0.55891"
                           yFract="0.13009585"
                           z3="0.97527"
                           zFract="0.22701076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32656"
                           xFract="0.61992394"
                           y3="4.10112"
                           yFract="0.95460577"
                           z3="1.09329"
                           zFract="0.25448193"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49816"
                           xFract="0.87266245"
                           y3="2.72342"
                           yFract="0.63392255"
                           z3="3.17895"
                           zFract="0.73995494"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15827"
                           xFract="0.25118711"
                           y3="1.57298"
                           yFract="0.36613798"
                           z3="2.38209"
                           zFract="0.55447216"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55237"
                           xFract="0.99535514"
                           y3="3.76826"
                           yFract="0.87712692"
                           z3="4.17793"
                           zFract="0.97248461"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6774"
                           xFract="0.77713949"
                           y3="2.06007"
                           yFract="0.4795165"
                           z3="1.71485"
                           zFract="0.39916065"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.22423"
                           xFract="0.49163086"
                           y3="0.86932"
                           yFract="0.20234909"
                           z3="0.15012"
                           zFract="0.034943"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.30569"
                           xFract="0.15196083"
                           y3="0.04956"
                           yFract="0.01153594"
                           z3="3.15478"
                           zFract="0.73432896"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96435"
                           xFract="0.34500156"
                           y3="2.30542"
                           yFract="0.53662591"
                           z3="0.97403"
                           zFract="0.22672213"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66291"
                           xFract="0.07715182"
                           y3="2.4976"
                           yFract="0.58135909"
                           z3="1.29552"
                           zFract="0.30155442"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57861"
                           xFract="0.41649132"
                           y3="3.78494"
                           yFract="0.88100947"
                           z3="3.44901"
                           zFract="0.80281602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43428"
                           xFract="0.63246077"
                           y3="1.24435"
                           yFract="0.28964373"
                           z3="3.10532"
                           zFract="0.7228163"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56967"
                           xFract="0.88098503"
                           y3="0.56151"
                           yFract="0.13070105"
                           z3="0.97564"
                           zFract="0.22709688"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.31852"
                           xFract="0.61898821"
                           y3="4.10494"
                           yFract="0.95549494"
                           z3="1.08538"
                           zFract="0.25264075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49707"
                           xFract="0.87253559"
                           y3="2.71876"
                           yFract="0.63283786"
                           z3="3.18236"
                           zFract="0.74074868"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16006"
                           xFract="0.25139544"
                           y3="1.55357"
                           yFract="0.36161997"
                           z3="2.38103"
                           zFract="0.55422543"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55838"
                           xFract="0.99605461"
                           y3="3.76439"
                           yFract="0.87622611"
                           z3="4.1815"
                           zFract="0.97331559"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.66588"
                           xFract="0.77579875"
                           y3="2.06221"
                           yFract="0.48001462"
                           z3="1.71405"
                           zFract="0.39897443"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.24738"
                           xFract="0.49432514"
                           y3="0.88439"
                           yFract="0.20585689"
                           z3="0.16683"
                           zFract="0.03883253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.30208"
                           xFract="0.15154069"
                           y3="0.05504"
                           yFract="0.0128115"
                           z3="3.15054"
                           zFract="0.73334203"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96471"
                           xFract="0.34504346"
                           y3="2.30402"
                           yFract="0.53630003"
                           z3="0.97775"
                           zFract="0.22758802"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.66701"
                           xFract="0.07762899"
                           y3="2.49101"
                           yFract="0.57982515"
                           z3="1.29605"
                           zFract="0.30167779"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58346"
                           xFract="0.41705578"
                           y3="3.7896"
                           yFract="0.88209417"
                           z3="3.44806"
                           zFract="0.8025949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43511"
                           xFract="0.63255737"
                           y3="1.24225"
                           yFract="0.28915492"
                           z3="3.10519"
                           zFract="0.72278604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56793"
                           xFract="0.88078253"
                           y3="0.56428"
                           yFract="0.13134581"
                           z3="0.97604"
                           zFract="0.22718999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.31049"
                           xFract="0.61805365"
                           y3="4.10844"
                           yFract="0.95630963"
                           z3="1.07757"
                           zFract="0.25082283"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49597"
                           xFract="0.87240757"
                           y3="2.71408"
                           yFract="0.63174851"
                           z3="3.18573"
                           zFract="0.74153311"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16096"
                           xFract="0.25150019"
                           y3="1.53379"
                           yFract="0.35701584"
                           z3="2.38048"
                           zFract="0.5540974"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56437"
                           xFract="0.99675175"
                           y3="3.75987"
                           yFract="0.875174"
                           z3="4.18628"
                           zFract="0.97442822"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.65351"
                           xFract="0.77435908"
                           y3="2.06399"
                           yFract="0.48042895"
                           z3="1.71346"
                           zFract="0.3988371"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.27009"
                           xFract="0.49696821"
                           y3="0.90042"
                           yFract="0.20958814"
                           z3="0.18349"
                           zFract="0.04271043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.29852"
                           xFract="0.15112636"
                           y3="0.06074"
                           yFract="0.01413827"
                           z3="3.14612"
                           zFract="0.7323132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96535"
                           xFract="0.34511795"
                           y3="2.30264"
                           yFract="0.53597881"
                           z3="0.98136"
                           zFract="0.22842831"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67117"
                           xFract="0.07811314"
                           y3="2.4844"
                           yFract="0.57828656"
                           z3="1.2966"
                           zFract="0.30180581"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58832"
                           xFract="0.4176214"
                           y3="3.79417"
                           yFract="0.88315791"
                           z3="3.44697"
                           zFract="0.80234118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43605"
                           xFract="0.63266677"
                           y3="1.24029"
                           yFract="0.2886987"
                           z3="3.10493"
                           zFract="0.72272552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56621"
                           xFract="0.88058235"
                           y3="0.56722"
                           yFract="0.13203015"
                           z3="0.97646"
                           zFract="0.22728775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.30254"
                           xFract="0.61712841"
                           y3="4.11157"
                           yFract="0.95703819"
                           z3="1.06992"
                           zFract="0.24904217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49486"
                           xFract="0.87227838"
                           y3="2.70939"
                           yFract="0.63065683"
                           z3="3.18905"
                           zFract="0.74230589"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16103"
                           xFract="0.25150833"
                           y3="1.51374"
                           yFract="0.35234886"
                           z3="2.38038"
                           zFract="0.55407413"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57032"
                           xFract="0.99744423"
                           y3="3.75468"
                           yFract="0.87396594"
                           z3="4.19223"
                           zFract="0.97581318"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64037"
                           xFract="0.7728298"
                           y3="2.06541"
                           yFract="0.48075948"
                           z3="1.71311"
                           zFract="0.39875563"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.29207"
                           xFract="0.49952632"
                           y3="0.91744"
                           yFract="0.21354984"
                           z3="0.1999"
                           zFract="0.04653014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.29503"
                           xFract="0.15072018"
                           y3="0.06665"
                           yFract="0.01551393"
                           z3="3.14154"
                           zFract="0.73124713"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96625"
                           xFract="0.34522269"
                           y3="2.30129"
                           yFract="0.53566458"
                           z3="0.98486"
                           zFract="0.229243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.67537"
                           xFract="0.07860196"
                           y3="2.47778"
                           yFract="0.57674564"
                           z3="1.29718"
                           zFract="0.30194082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5932"
                           xFract="0.41818936"
                           y3="3.79868"
                           yFract="0.88420769"
                           z3="3.44577"
                           zFract="0.80206186"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.43712"
                           xFract="0.6327913"
                           y3="1.23847"
                           yFract="0.28827506"
                           z3="3.10454"
                           zFract="0.72263474"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5645"
                           xFract="0.88038333"
                           y3="0.57031"
                           yFract="0.1327494"
                           z3="0.97689"
                           zFract="0.22738784"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.29472"
                           xFract="0.61621829"
                           y3="4.11426"
                           yFract="0.95766433"
                           z3="1.06248"
                           zFract="0.24731038"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49373"
                           xFract="0.87214687"
                           y3="2.70472"
                           yFract="0.62956981"
                           z3="3.1923"
                           zFract="0.74306238"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16032"
                           xFract="0.2514257"
                           y3="1.49355"
                           yFract="0.34764929"
                           z3="2.38065"
                           zFract="0.55413698"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57618"
                           xFract="0.99812624"
                           y3="3.74883"
                           yFract="0.87260425"
                           z3="4.19932"
                           zFract="0.9774635"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.62654"
                           xFract="0.77122022"
                           y3="2.06652"
                           yFract="0.48101785"
                           z3="1.71303"
                           zFract="0.39873701"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.31306"
                           xFract="0.50196921"
                           y3="0.93548"
                           yFract="0.21774896"
                           z3="0.21583"
                           zFract="0.05023812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.29157"
                           xFract="0.1503175"
                           y3="0.07271"
                           yFract="0.0169245"
                           z3="3.13685"
                           zFract="0.73015545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96741"
                           xFract="0.3453577"
                           y3="2.29997"
                           yFract="0.53535733"
                           z3="0.98825"
                           zFract="0.23003208"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.6796"
                           xFract="0.07909426"
                           y3="2.47118"
                           yFract="0.57520938"
                           z3="1.29779"
                           zFract="0.3020828"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59809"
                           xFract="0.41875847"
                           y3="3.80311"
                           yFract="0.88523885"
                           z3="3.44447"
                           zFract="0.80175926"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4383"
                           xFract="0.63292864"
                           y3="1.23682"
                           yFract="0.28789099"
                           z3="3.10401"
                           zFract="0.72251138"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56281"
                           xFract="0.88018664"
                           y3="0.57355"
                           yFract="0.13350357"
                           z3="0.97733"
                           zFract="0.22749026"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.28709"
                           xFract="0.61533028"
                           y3="4.11645"
                           yFract="0.95817409"
                           z3="1.0553"
                           zFract="0.24563911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49261"
                           xFract="0.87201652"
                           y3="2.70007"
                           yFract="0.62848744"
                           z3="3.19547"
                           zFract="0.74380026"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15892"
                           xFract="0.25126276"
                           y3="1.47337"
                           yFract="0.34295205"
                           z3="2.38119"
                           zFract="0.55426267"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58195"
                           xFract="0.99879777"
                           y3="3.74235"
                           yFract="0.87109592"
                           z3="4.20751"
                           zFract="0.97936986"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.61215"
                           xFract="0.76954546"
                           y3="2.06733"
                           yFract="0.48120639"
                           z3="1.71326"
                           zFract="0.39879055"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.33279"
                           xFract="0.50426546"
                           y3="0.95463"
                           yFract="0.22220645"
                           z3="0.2311"
                           zFract="0.05379247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.28814"
                           xFract="0.1499183"
                           y3="0.07887"
                           yFract="0.01835834"
                           z3="3.13206"
                           zFract="0.7290405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.96883"
                           xFract="0.34552296"
                           y3="2.29868"
                           yFract="0.53505706"
                           z3="0.99153"
                           zFract="0.23079555"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68384"
                           xFract="0.07958772"
                           y3="2.46459"
                           yFract="0.57367545"
                           z3="1.29842"
                           zFract="0.30222945"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60296"
                           xFract="0.41932526"
                           y3="3.80749"
                           yFract="0.88625837"
                           z3="3.44309"
                           zFract="0.80143804"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4396"
                           xFract="0.63307993"
                           y3="1.23532"
                           yFract="0.28754184"
                           z3="3.10335"
                           zFract="0.72235775"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.56116"
                           xFract="0.87999461"
                           y3="0.57692"
                           yFract="0.13428799"
                           z3="0.97778"
                           zFract="0.22759501"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27969"
                           xFract="0.61446904"
                           y3="4.11809"
                           yFract="0.95855583"
                           z3="1.04842"
                           zFract="0.24403767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49148"
                           xFract="0.871885"
                           y3="2.69547"
                           yFract="0.62741671"
                           z3="3.19856"
                           zFract="0.74451951"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15693"
                           xFract="0.25103116"
                           y3="1.45336"
                           yFract="0.33829438"
                           z3="2.38189"
                           zFract="0.55442561"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58758"
                           xFract="0.99945301"
                           y3="3.73524"
                           yFract="0.86944095"
                           z3="4.21671"
                           zFract="0.98151132"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.59728"
                           xFract="0.76781484"
                           y3="2.06787"
                           yFract="0.48133208"
                           z3="1.71381"
                           zFract="0.39891857"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.35105"
                           xFract="0.50639063"
                           y3="0.97494"
                           yFract="0.22693395"
                           z3="0.24553"
                           zFract="0.0571513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a10" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s8;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.28472"
                           xFract="0.14952027"
                           y3="0.08509"
                           yFract="0.01980615"
                           z3="3.12723"
                           zFract="0.72791623"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97051"
                           xFract="0.34571849"
                           y3="2.29742"
                           yFract="0.53476377"
                           z3="0.9947"
                           zFract="0.23153343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.68809"
                           xFract="0.08008235"
                           y3="2.45803"
                           yFract="0.57214849"
                           z3="1.29907"
                           zFract="0.30238075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60781"
                           xFract="0.41988972"
                           y3="3.81182"
                           yFract="0.88726625"
                           z3="3.44164"
                           zFract="0.80110053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4410"
                           xFract="0.63324287"
                           y3="1.23398"
                           yFract="0.28722994"
                           z3="3.10256"
                           zFract="0.72217387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55953"
                           xFract="0.8798049"
                           y3="0.5804"
                           yFract="0.13509802"
                           z3="0.97823"
                           zFract="0.22769975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27257"
                           xFract="0.61364039"
                           y3="4.11914"
                           yFract="0.95880024"
                           z3="1.04187"
                           zFract="0.24251305"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49036"
                           xFract="0.87175465"
                           y3="2.69092"
                           yFract="0.62635762"
                           z3="3.20155"
                           zFract="0.74521548"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15447"
                           xFract="0.25074486"
                           y3="1.43372"
                           yFract="0.33372283"
                           z3="2.38262"
                           zFract="0.55459553"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00081"
                           xFract="0.00009427"
                           y3="3.72754"
                           yFract="0.86764864"
                           z3="4.22686"
                           zFract="0.98387391"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.58205"
                           xFract="0.76604232"
                           y3="2.06817"
                           yFract="0.48140191"
                           z3="1.71472"
                           zFract="0.39913039"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.36768"
                           xFract="0.50832608"
                           y3="0.99647"
                           yFract="0.23194542"
                           z3="0.2590"
                           zFract="0.06028668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.28126"
                           xFract="0.14911758"
                           y3="0.09131"
                           yFract="0.02125396"
                           z3="3.12241"
                           zFract="0.72679429"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97243"
                           xFract="0.34594194"
                           y3="2.2962"
                           yFract="0.53447979"
                           z3="0.99776"
                           zFract="0.23224569"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69233"
                           xFract="0.08057582"
                           y3="2.45152"
                           yFract="0.57063318"
                           z3="1.29976"
                           zFract="0.30254135"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.61262"
                           xFract="0.42044952"
                           y3="3.81609"
                           yFract="0.88826017"
                           z3="3.44013"
                           zFract="0.80074905"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4425"
                           xFract="0.63341745"
                           y3="1.23281"
                           yFract="0.2869576"
                           z3="3.10164"
                           zFract="0.72195972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55794"
                           xFract="0.87961985"
                           y3="0.58399"
                           yFract="0.13593365"
                           z3="0.97867"
                           zFract="0.22780217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26575"
                           xFract="0.61284665"
                           y3="4.11957"
                           yFract="0.95890033"
                           z3="1.03568"
                           zFract="0.24107222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48925"
                           xFract="0.87162547"
                           y3="2.68644"
                           yFract="0.62531482"
                           z3="3.20443"
                           zFract="0.74588585"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15167"
                           xFract="0.25041898"
                           y3="1.41465"
                           yFract="0.32928397"
                           z3="2.38324"
                           zFract="0.55473984"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00618"
                           xFract="0.00071925"
                           y3="3.7193"
                           yFract="0.86573064"
                           z3="4.23784"
                           zFract="0.98642969"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.56659"
                           xFract="0.76424303"
                           y3="2.06827"
                           yFract="0.48142519"
                           z3="1.7160"
                           zFract="0.39942833"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.38256"
                           xFract="0.51005787"
                           y3="1.01923"
                           yFract="0.2372432"
                           z3="0.27139"
                           zFract="0.06317066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.27775"
                           xFract="0.14870908"
                           y3="0.09746"
                           yFract="0.02268548"
                           z3="3.11763"
                           zFract="0.72568167"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.9746"
                           xFract="0.34619449"
                           y3="2.29501"
                           yFract="0.5342028"
                           z3="1.00072"
                           zFract="0.23293468"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.69655"
                           xFract="0.08106696"
                           y3="2.44506"
                           yFract="0.5691295"
                           z3="1.30047"
                           zFract="0.30270662"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.61739"
                           xFract="0.42100467"
                           y3="3.82031"
                           yFract="0.88924245"
                           z3="3.43857"
                           zFract="0.80038594"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44408"
                           xFract="0.63360133"
                           y3="1.2318"
                           yFract="0.2867225"
                           z3="3.1006"
                           zFract="0.72171764"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55638"
                           xFract="0.8794383"
                           y3="0.58768"
                           yFract="0.13679256"
                           z3="0.97912"
                           zFract="0.22790691"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25924"
                           xFract="0.612089"
                           y3="4.11936"
                           yFract="0.95885144"
                           z3="1.02987"
                           zFract="0.23971984"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48816"
                           xFract="0.87149861"
                           y3="2.68204"
                           yFract="0.62429065"
                           z3="3.20721"
                           zFract="0.74653294"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14869"
                           xFract="0.25007216"
                           y3="1.39635"
                           yFract="0.32502433"
                           z3="2.38361"
                           zFract="0.55482597"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01142"
                           xFract="0.0013291"
                           y3="3.71057"
                           yFract="0.86369859"
                           z3="4.24956"
                           zFract="0.98915772"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.55098"
                           xFract="0.76242628"
                           y3="2.06818"
                           yFract="0.48140424"
                           z3="1.71764"
                           zFract="0.39981007"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.39563"
                           xFract="0.511579"
                           y3="1.04324"
                           yFract="0.24283194"
                           z3="0.28266"
                           zFract="0.06579395"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.27414"
                           xFract="0.14828893"
                           y3="0.10349"
                           yFract="0.02408907"
                           z3="3.11295"
                           zFract="0.72459232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.97699"
                           xFract="0.34647265"
                           y3="2.29385"
                           yFract="0.53393279"
                           z3="1.00359"
                           zFract="0.23360272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70075"
                           xFract="0.08155577"
                           y3="2.43866"
                           yFract="0.56763979"
                           z3="1.30122"
                           zFract="0.30288119"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.62211"
                           xFract="0.421554"
                           y3="3.82447"
                           yFract="0.89021076"
                           z3="3.43696"
                           zFract="0.80001118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44574"
                           xFract="0.63379453"
                           y3="1.23096"
                           yFract="0.28652698"
                           z3="3.09944"
                           zFract="0.72144763"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55486"
                           xFract="0.87926139"
                           y3="0.59144"
                           yFract="0.13766777"
                           z3="0.97956"
                           zFract="0.22800933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.25305"
                           xFract="0.61136858"
                           y3="4.11849"
                           yFract="0.95864894"
                           z3="1.02443"
                           zFract="0.23845359"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48708"
                           xFract="0.87137292"
                           y3="2.67773"
                           yFract="0.62328742"
                           z3="3.20987"
                           zFract="0.7471521"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.1457"
                           xFract="0.24972417"
                           y3="1.37904"
                           yFract="0.32099513"
                           z3="2.38357"
                           zFract="0.55481666"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01651"
                           xFract="0.00192149"
                           y3="3.70139"
                           yFract="0.86156178"
                           z3="4.26192"
                           zFract="0.99203472"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.53537"
                           xFract="0.76060953"
                           y3="2.06795"
                           yFract="0.48135071"
                           z3="1.71967"
                           zFract="0.40028258"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.40689"
                           xFract="0.51288948"
                           y3="1.06842"
                           yFract="0.24869302"
                           z3="0.29277"
                           zFract="0.06814722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.27039"
                           xFract="0.14785249"
                           y3="0.10933"
                           yFract="0.02544843"
                           z3="3.10841"
                           zFract="0.72353555"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.9796"
                           xFract="0.34677641"
                           y3="2.29273"
                           yFract="0.53367209"
                           z3="1.00636"
                           zFract="0.23424749"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70493"
                           xFract="0.08204225"
                           y3="2.43232"
                           yFract="0.56616405"
                           z3="1.3020"
                           zFract="0.30306275"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.62675"
                           xFract="0.42209402"
                           y3="3.82859"
                           yFract="0.89116976"
                           z3="3.43532"
                           zFract="0.79962944"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44747"
                           xFract="0.63399587"
                           y3="1.23027"
                           yFract="0.28636637"
                           z3="3.09819"
                           zFract="0.72115667"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55336"
                           xFract="0.87908682"
                           y3="0.59528"
                           yFract="0.13856159"
                           z3="0.97998"
                           zFract="0.22810709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24718"
                           xFract="0.61068541"
                           y3="4.1170"
                           yFract="0.95830211"
                           z3="1.01936"
                           zFract="0.23727346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48603"
                           xFract="0.87125071"
                           y3="2.67352"
                           yFract="0.62230747"
                           z3="3.21243"
                           zFract="0.74774799"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14284"
                           xFract="0.24939132"
                           y3="1.36292"
                           yFract="0.31724292"
                           z3="2.3830"
                           zFract="0.55468398"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02146"
                           xFract="0.00249759"
                           y3="3.69183"
                           yFract="0.85933653"
                           z3="4.27478"
                           zFract="0.99502811"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.51984"
                           xFract="0.7588021"
                           y3="2.06761"
                           yFract="0.48127157"
                           z3="1.72206"
                           zFract="0.4008389"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.41639"
                           xFract="0.51399513"
                           y3="1.0947"
                           yFract="0.25481013"
                           z3="0.30175"
                           zFract="0.07023747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.26646"
                           xFract="0.14739511"
                           y3="0.11493"
                           yFract="0.02675192"
                           z3="3.10407"
                           zFract="0.72252534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.98242"
                           xFract="0.34710461"
                           y3="2.29164"
                           yFract="0.53341838"
                           z3="1.00905"
                           zFract="0.23487363"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.70907"
                           xFract="0.08252408"
                           y3="2.42603"
                           yFract="0.56469995"
                           z3="1.30283"
                           zFract="0.30325595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.63133"
                           xFract="0.42262706"
                           y3="3.83266"
                           yFract="0.89211712"
                           z3="3.43364"
                           zFract="0.79923839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.44924"
                           xFract="0.63420187"
                           y3="1.22973"
                           yFract="0.28624067"
                           z3="3.09685"
                           zFract="0.72084477"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5519"
                           xFract="0.8789169"
                           y3="0.59919"
                           yFract="0.13947171"
                           z3="0.9804"
                           zFract="0.22820486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24159"
                           xFract="0.61003483"
                           y3="4.11489"
                           yFract="0.95781098"
                           z3="1.01465"
                           zFract="0.23617713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48501"
                           xFract="0.871132"
                           y3="2.66941"
                           yFract="0.6213508"
                           z3="3.21487"
                           zFract="0.74831594"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14029"
                           xFract="0.24909454"
                           y3="1.34821"
                           yFract="0.31381892"
                           z3="2.38173"
                           zFract="0.55438836"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02627"
                           xFract="0.0030574"
                           y3="3.68195"
                           yFract="0.85703679"
                           z3="4.28806"
                           zFract="0.99811925"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.50453"
                           xFract="0.75702026"
                           y3="2.06718"
                           yFract="0.48117148"
                           z3="1.72483"
                           zFract="0.40148366"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.42422"
                           xFract="0.51490641"
                           y3="1.12193"
                           yFract="0.26114838"
                           z3="0.30964"
                           zFract="0.072074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s2;;;;;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.2623"
                           xFract="0.14691095"
                           y3="0.12023"
                           yFract="0.02798559"
                           z3="3.09996"
                           zFract="0.72156867"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.98545"
                           xFract="0.34745726"
                           y3="2.29058"
                           yFract="0.53317164"
                           z3="1.01166"
                           zFract="0.23548116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71318"
                           xFract="0.08300242"
                           y3="2.41981"
                           yFract="0.56325213"
                           z3="1.30371"
                           zFract="0.30346078"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.63583"
                           xFract="0.42315079"
                           y3="3.83668"
                           yFract="0.89305284"
                           z3="3.43193"
                           zFract="0.79884036"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45105"
                           xFract="0.63441253"
                           y3="1.22933"
                           yFract="0.28614757"
                           z3="3.09544"
                           zFract="0.72051656"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.55047"
                           xFract="0.87875047"
                           y3="0.60315"
                           yFract="0.14039347"
                           z3="0.98081"
                           zFract="0.22830029"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23628"
                           xFract="0.60941683"
                           y3="4.11222"
                           yFract="0.95718949"
                           z3="1.01025"
                           zFract="0.23515295"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48401"
                           xFract="0.87101562"
                           y3="2.6654"
                           yFract="0.6204174"
                           z3="3.2172"
                           zFract="0.74885829"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.1382"
                           xFract="0.2488513"
                           y3="1.33507"
                           yFract="0.31076036"
                           z3="2.37965"
                           zFract="0.55390421"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03094"
                           xFract="0.00360091"
                           y3="3.67181"
                           yFract="0.85467653"
                           z3="0.00548"
                           zFract="0.00127556"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48953"
                           xFract="0.75527451"
                           y3="2.06669"
                           yFract="0.48105742"
                           z3="1.72794"
                           zFract="0.40220757"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.4305"
                           xFract="0.5156373"
                           y3="1.14993"
                           yFract="0.26766586"
                           z3="0.3165"
                           zFract="0.07367078"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.25789"
                           xFract="0.1463977"
                           y3="0.12519"
                           yFract="0.02914011"
                           z3="3.09613"
                           zFract="0.72067717"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.98868"
                           xFract="0.34783317"
                           y3="2.28957"
                           yFract="0.53293655"
                           z3="1.01419"
                           zFract="0.23607006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.71726"
                           xFract="0.08347726"
                           y3="2.41363"
                           yFract="0.56181363"
                           z3="1.30464"
                           zFract="0.30367726"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.64025"
                           xFract="0.4236652"
                           y3="3.84066"
                           yFract="0.89397926"
                           z3="3.43019"
                           zFract="0.79843535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45288"
                           xFract="0.63462551"
                           y3="1.22908"
                           yFract="0.28608938"
                           z3="3.09397"
                           zFract="0.7201744"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54907"
                           xFract="0.87858753"
                           y3="0.60716"
                           yFract="0.14132687"
                           z3="0.98121"
                           zFract="0.2283934"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23119"
                           xFract="0.60882444"
                           y3="4.10902"
                           yFract="0.95644463"
                           z3="1.00616"
                           zFract="0.23420094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48304"
                           xFract="0.87090273"
                           y3="2.66151"
                           yFract="0.61951194"
                           z3="3.21942"
                           zFract="0.74937503"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13671"
                           xFract="0.24867789"
                           y3="1.32366"
                           yFract="0.30810449"
                           z3="2.37664"
                           zFract="0.55320358"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03546"
                           xFract="0.00412696"
                           y3="3.66147"
                           yFract="0.85226972"
                           z3="0.01924"
                           zFract="0.00447844"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.47494"
                           xFract="0.75357647"
                           y3="2.06617"
                           yFract="0.48093638"
                           z3="1.73138"
                           zFract="0.40300829"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.4354"
                           xFract="0.51620758"
                           y3="1.17852"
                           yFract="0.27432067"
                           z3="0.32241"
                           zFract="0.07504644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.25317"
                           xFract="0.14584837"
                           y3="0.12975"
                           yFract="0.03020153"
                           z3="3.09261"
                           zFract="0.71985783"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99209"
                           xFract="0.34823004"
                           y3="2.2886"
                           yFract="0.53271076"
                           z3="1.01664"
                           zFract="0.23664034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72131"
                           xFract="0.08394862"
                           y3="2.4075"
                           yFract="0.56038677"
                           z3="1.30563"
                           zFract="0.3039077"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.64458"
                           xFract="0.42416914"
                           y3="3.8446"
                           yFract="0.89489636"
                           z3="3.42842"
                           zFract="0.79802335"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45471"
                           xFract="0.63483849"
                           y3="1.22895"
                           yFract="0.28605912"
                           z3="3.09247"
                           zFract="0.71982525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54769"
                           xFract="0.87842692"
                           y3="0.61122"
                           yFract="0.1422719"
                           z3="0.98159"
                           zFract="0.22848185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.22631"
                           xFract="0.60825649"
                           y3="4.10535"
                           yFract="0.95559038"
                           z3="1.00233"
                           zFract="0.23330944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48211"
                           xFract="0.87079449"
                           y3="2.65774"
                           yFract="0.61863441"
                           z3="3.22154"
                           zFract="0.74986849"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13593"
                           xFract="0.24858711"
                           y3="1.3141"
                           yFract="0.30587923"
                           z3="2.3726"
                           zFract="0.5522632"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0398"
                           xFract="0.00463207"
                           y3="3.6510"
                           yFract="0.84983265"
                           z3="0.03308"
                           zFract="0.00769994"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46085"
                           xFract="0.75193663"
                           y3="2.06566"
                           yFract="0.48081767"
                           z3="1.73512"
                           zFract="0.40387884"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.43907"
                           xFract="0.51663471"
                           y3="1.20747"
                           yFract="0.28105928"
                           z3="0.32743"
                           zFract="0.07621493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.24813"
                           xFract="0.14526179"
                           y3="0.13389"
                           yFract="0.03116519"
                           z3="3.08943"
                           zFract="0.71911763"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99568"
                           xFract="0.34864786"
                           y3="2.28768"
                           yFract="0.53249662"
                           z3="1.01903"
                           zFract="0.23719665"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72534"
                           xFract="0.08441764"
                           y3="2.4014"
                           yFract="0.55896689"
                           z3="1.30669"
                           zFract="0.30415443"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.64882"
                           xFract="0.42466261"
                           y3="3.84849"
                           yFract="0.89580182"
                           z3="3.42662"
                           zFract="0.79760437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45654"
                           xFract="0.63505147"
                           y3="1.22895"
                           yFract="0.28605912"
                           z3="3.09094"
                           zFract="0.71946911"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54633"
                           xFract="0.87826864"
                           y3="0.61531"
                           yFract="0.14322392"
                           z3="0.98196"
                           zFract="0.22856797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2216"
                           xFract="0.60770832"
                           y3="4.10127"
                           yFract="0.95464069"
                           z3="0.99875"
                           zFract="0.23247613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48122"
                           xFract="0.87069091"
                           y3="2.65407"
                           yFract="0.61778015"
                           z3="3.22357"
                           zFract="0.75034101"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13595"
                           xFract="0.24858943"
                           y3="1.30647"
                           yFract="0.30410322"
                           z3="2.36746"
                           zFract="0.55106678"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04397"
                           xFract="0.00511738"
                           y3="3.64048"
                           yFract="0.84738394"
                           z3="0.04691"
                           zFract="0.0109191"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44737"
                           xFract="0.75036778"
                           y3="2.06517"
                           yFract="0.48070361"
                           z3="1.73912"
                           zFract="0.4048099"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44169"
                           xFract="0.51693963"
                           y3="1.2366"
                           yFract="0.28783978"
                           z3="0.33163"
                           zFract="0.07719255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.24274"
                           xFract="0.14463449"
                           y3="0.13761"
                           yFract="0.03203108"
                           z3="3.0866"
                           zFract="0.7184589"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="2.99945"
                           xFract="0.34908663"
                           y3="2.28682"
                           yFract="0.53229644"
                           z3="1.02135"
                           zFract="0.23773667"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.72935"
                           xFract="0.08488434"
                           y3="2.39532"
                           yFract="0.55755167"
                           z3="1.30782"
                           zFract="0.30441746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.65297"
                           xFract="0.4251456"
                           y3="3.85235"
                           yFract="0.8967003"
                           z3="3.42478"
                           zFract="0.79717608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.45834"
                           xFract="0.63526096"
                           y3="1.22906"
                           yFract="0.28608472"
                           z3="3.08941"
                           zFract="0.71911298"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54498"
                           xFract="0.87811152"
                           y3="0.61944"
                           yFract="0.14418525"
                           z3="0.98232"
                           zFract="0.22865177"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.21703"
                           xFract="0.60717645"
                           y3="4.09681"
                           yFract="0.95360255"
                           z3="0.99538"
                           zFract="0.23169171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48036"
                           xFract="0.87059082"
                           y3="2.65052"
                           yFract="0.61695383"
                           z3="3.2255"
                           zFract="0.75079025"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13681"
                           xFract="0.24868952"
                           y3="1.30079"
                           yFract="0.3027811"
                           z3="2.36119"
                           zFract="0.54960733"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04793"
                           xFract="0.00557826"
                           y3="3.62997"
                           yFract="0.84493756"
                           z3="0.06065"
                           zFract="0.01411732"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.43457"
                           xFract="0.74887807"
                           y3="2.06474"
                           yFract="0.48060352"
                           z3="1.74335"
                           zFract="0.40579451"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44343"
                           xFract="0.51714214"
                           y3="1.2657"
                           yFract="0.29461331"
                           z3="0.33508"
                           zFract="0.0779956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.23699"
                           xFract="0.14396528"
                           y3="0.14088"
                           yFract="0.03279223"
                           z3="3.08415"
                           zFract="0.71788862"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.00338"
                           xFract="0.34954401"
                           y3="2.28603"
                           yFract="0.53211255"
                           z3="1.02361"
                           zFract="0.23826272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73335"
                           xFract="0.08534987"
                           y3="2.38925"
                           yFract="0.55613877"
                           z3="1.30904"
                           zFract="0.30470143"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.65704"
                           xFract="0.42561928"
                           y3="3.85618"
                           yFract="0.8975918"
                           z3="3.42291"
                           zFract="0.7967408"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4601"
                           xFract="0.6354658"
                           y3="1.22926"
                           yFract="0.28613127"
                           z3="3.08789"
                           zFract="0.71875917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54364"
                           xFract="0.87795557"
                           y3="0.62359"
                           yFract="0.14515123"
                           z3="0.98267"
                           zFract="0.22873324"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.21257"
                           xFract="0.60665738"
                           y3="4.09203"
                           yFract="0.95248992"
                           z3="0.99219"
                           zFract="0.23094918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47955"
                           xFract="0.87049655"
                           y3="2.64708"
                           yFract="0.61615311"
                           z3="3.22736"
                           zFract="0.7512232"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13852"
                           xFract="0.24888854"
                           y3="1.29704"
                           yFract="0.30190823"
                           z3="2.35379"
                           zFract="0.54788485"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.05167"
                           xFract="0.00601354"
                           y3="3.61953"
                           yFract="0.84250747"
                           z3="0.07419"
                           zFract="0.01726899"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42253"
                           xFract="0.74747681"
                           y3="2.06439"
                           yFract="0.48052206"
                           z3="1.74776"
                           zFract="0.40682101"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44447"
                           xFract="0.51726318"
                           y3="1.29458"
                           yFract="0.30133562"
                           z3="0.33781"
                           zFract="0.07863105"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.23087"
                           xFract="0.14325301"
                           y3="0.14372"
                           yFract="0.03345329"
                           z3="3.08207"
                           zFract="0.71740447"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.00747"
                           xFract="0.35002002"
                           y3="2.28532"
                           yFract="0.53194729"
                           z3="1.02581"
                           zFract="0.23877481"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.73735"
                           xFract="0.08581541"
                           y3="2.38318"
                           yFract="0.55472588"
                           z3="1.31036"
                           zFract="0.30500869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66102"
                           xFract="0.42608249"
                           y3="3.85998"
                           yFract="0.89847632"
                           z3="3.4210"
                           zFract="0.79629622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4618"
                           xFract="0.63566365"
                           y3="1.22956"
                           yFract="0.2862011"
                           z3="3.08641"
                           zFract="0.71841468"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54231"
                           xFract="0.87780078"
                           y3="0.62778"
                           yFract="0.14612652"
                           z3="0.98301"
                           zFract="0.22881238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2082"
                           xFract="0.60614878"
                           y3="4.08698"
                           yFract="0.95131445"
                           z3="0.98917"
                           zFract="0.23024622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47878"
                           xFract="0.87040693"
                           y3="2.64375"
                           yFract="0.615378"
                           z3="3.22914"
                           zFract="0.75163752"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14104"
                           xFract="0.24918183"
                           y3="1.29515"
                           yFract="0.3014683"
                           z3="2.34528"
                           zFract="0.545904"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.05515"
                           xFract="0.00641855"
                           y3="3.60925"
                           yFract="0.84011462"
                           z3="0.08748"
                           zFract="0.02036247"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.41133"
                           xFract="0.74617332"
                           y3="2.06416"
                           yFract="0.48046852"
                           z3="1.7523"
                           zFract="0.40787777"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44497"
                           xFract="0.51732137"
                           y3="1.32306"
                           yFract="0.30796483"
                           z3="0.33985"
                           zFract="0.0791059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.22439"
                           xFract="0.14249885"
                           y3="0.14614"
                           yFract="0.03401658"
                           z3="3.08035"
                           zFract="0.71700411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.01172"
                           xFract="0.35051465"
                           y3="2.28471"
                           yFract="0.5318053"
                           z3="1.02796"
                           zFract="0.23927526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74136"
                           xFract="0.08628211"
                           y3="2.37708"
                           yFract="0.553306"
                           z3="1.31178"
                           zFract="0.30533921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66491"
                           xFract="0.42653522"
                           y3="3.86377"
                           yFract="0.8993585"
                           z3="3.41904"
                           zFract="0.79584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46343"
                           xFract="0.63585335"
                           y3="1.22994"
                           yFract="0.28628956"
                           z3="3.08498"
                           zFract="0.71808182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.54098"
                           xFract="0.87764599"
                           y3="0.63199"
                           yFract="0.14710647"
                           z3="0.98334"
                           zFract="0.22888919"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.20388"
                           xFract="0.605646"
                           y3="4.08168"
                           yFract="0.95008078"
                           z3="0.98629"
                           zFract="0.22957585"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47805"
                           xFract="0.87032197"
                           y3="2.64052"
                           yFract="0.61462616"
                           z3="3.23085"
                           zFract="0.75203556"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.1443"
                           xFract="0.24956124"
                           y3="1.29499"
                           yFract="0.30143106"
                           z3="2.33574"
                           zFract="0.54368341"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.05836"
                           xFract="0.00679214"
                           y3="3.59917"
                           yFract="0.83776833"
                           z3="0.10042"
                           zFract="0.02337447"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.40105"
                           xFract="0.74497689"
                           y3="2.06406"
                           yFract="0.48044524"
                           z3="1.75693"
                           zFract="0.40895549"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44509"
                           xFract="0.51733533"
                           y3="1.35102"
                           yFract="0.314473"
                           z3="0.34122"
                           zFract="0.07942479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.21755"
                           xFract="0.14170279"
                           y3="0.14818"
                           yFract="0.03449143"
                           z3="3.0790"
                           zFract="0.71668987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.01612"
                           xFract="0.35102674"
                           y3="2.2842"
                           yFract="0.53168659"
                           z3="1.03004"
                           zFract="0.23975941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.7454"
                           xFract="0.08675229"
                           y3="2.37094"
                           yFract="0.55187681"
                           z3="1.31332"
                           zFract="0.30569768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66872"
                           xFract="0.42697864"
                           y3="3.86753"
                           yFract="0.90023371"
                           z3="3.41704"
                           zFract="0.79537446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46499"
                           xFract="0.63603491"
                           y3="1.23039"
                           yFract="0.2863943"
                           z3="3.08362"
                           zFract="0.71776526"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53965"
                           xFract="0.8774912"
                           y3="0.63622"
                           yFract="0.14809108"
                           z3="0.98365"
                           zFract="0.22896135"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1996"
                           xFract="0.60514788"
                           y3="4.07618"
                           yFract="0.94880056"
                           z3="0.98353"
                           zFract="0.22893342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47738"
                           xFract="0.870244"
                           y3="2.6374"
                           yFract="0.61389993"
                           z3="3.23251"
                           zFract="0.75242195"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14819"
                           xFract="0.25001397"
                           y3="1.29642"
                           yFract="0.30176391"
                           z3="2.32526"
                           zFract="0.54124401"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06125"
                           xFract="0.00712849"
                           y3="3.58937"
                           yFract="0.83548721"
                           z3="0.11297"
                           zFract="0.0262957"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39174"
                           xFract="0.74389336"
                           y3="2.06414"
                           yFract="0.48046386"
                           z3="1.7616"
                           zFract="0.41004251"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.4450"
                           xFract="0.51732486"
                           y3="1.37834"
                           yFract="0.32083219"
                           z3="0.34191"
                           zFract="0.0795854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.21038"
                           xFract="0.14086832"
                           y3="0.14986"
                           yFract="0.03488248"
                           z3="3.07798"
                           zFract="0.71645245"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.02065"
                           xFract="0.35155396"
                           y3="2.28382"
                           yFract="0.53159814"
                           z3="1.03208"
                           zFract="0.24023426"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.74946"
                           xFract="0.08722481"
                           y3="2.36475"
                           yFract="0.55043598"
                           z3="1.31498"
                           zFract="0.30608407"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67244"
                           xFract="0.42741159"
                           y3="3.87129"
                           yFract="0.90110891"
                           z3="3.41498"
                           zFract="0.79489496"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46644"
                           xFract="0.63620367"
                           y3="1.23089"
                           yFract="0.28651068"
                           z3="3.08236"
                           zFract="0.71747197"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53831"
                           xFract="0.87733525"
                           y3="0.64048"
                           yFract="0.14908267"
                           z3="0.98396"
                           zFract="0.22903351"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.19534"
                           xFract="0.60465209"
                           y3="4.07049"
                           yFract="0.94747612"
                           z3="0.98088"
                           zFract="0.22831658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47675"
                           xFract="0.87017067"
                           y3="2.63437"
                           yFract="0.61319464"
                           z3="3.23412"
                           zFract="0.7527967"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15256"
                           xFract="0.25052256"
                           y3="1.29925"
                           yFract="0.30242264"
                           z3="2.31398"
                           zFract="0.53861839"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0638"
                           xFract="0.00742527"
                           y3="3.57991"
                           yFract="0.83328524"
                           z3="0.12505"
                           zFract="0.02910752"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38346"
                           xFract="0.74292971"
                           y3="2.06442"
                           yFract="0.48052904"
                           z3="1.76625"
                           zFract="0.41112487"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44484"
                           xFract="0.51730624"
                           y3="1.40491"
                           yFract="0.32701681"
                           z3="0.34191"
                           zFract="0.0795854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.20287"
                           xFract="0.13999428"
                           y3="0.15122"
                           yFract="0.03519904"
                           z3="3.07728"
                           zFract="0.71628951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.02533"
                           xFract="0.35209863"
                           y3="2.2836"
                           yFract="0.53154693"
                           z3="1.03406"
                           zFract="0.24069514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75356"
                           xFract="0.08770198"
                           y3="2.35848"
                           yFract="0.54897653"
                           z3="1.31678"
                           zFract="0.30650305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67609"
                           xFract="0.42783639"
                           y3="3.87504"
                           yFract="0.90198179"
                           z3="3.41287"
                           zFract="0.79440382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46778"
                           xFract="0.63635962"
                           y3="1.23144"
                           yFract="0.28663871"
                           z3="3.0812"
                           zFract="0.71720196"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53696"
                           xFract="0.87717813"
                           y3="0.64477"
                           yFract="0.15008124"
                           z3="0.98426"
                           zFract="0.22910334"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.19109"
                           xFract="0.60415746"
                           y3="4.06462"
                           yFract="0.94610977"
                           z3="0.97833"
                           zFract="0.22772303"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47619"
                           xFract="0.8701055"
                           y3="2.63143"
                           yFract="0.61251031"
                           z3="3.23569"
                           zFract="0.75316215"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15727"
                           xFract="0.25107073"
                           y3="1.30326"
                           yFract="0.30335604"
                           z3="2.30203"
                           zFract="0.53583683"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06597"
                           xFract="0.00767782"
                           y3="3.57085"
                           yFract="0.83117637"
                           z3="0.1366"
                           zFract="0.03179598"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37628"
                           xFract="0.74209407"
                           y3="2.06492"
                           yFract="0.48064542"
                           z3="1.77083"
                           zFract="0.41219095"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44477"
                           xFract="0.51729809"
                           y3="1.43066"
                           yFract="0.33301057"
                           z3="0.34119"
                           zFract="0.0794178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.19506"
                           xFract="0.13908532"
                           y3="0.15231"
                           yFract="0.03545276"
                           z3="3.07688"
                           zFract="0.71619641"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.03014"
                           xFract="0.35265844"
                           y3="2.28354"
                           yFract="0.53153296"
                           z3="1.03599"
                           zFract="0.24114438"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.75772"
                           xFract="0.08818614"
                           y3="2.35212"
                           yFract="0.54749613"
                           z3="1.31873"
                           zFract="0.30695695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67966"
                           xFract="0.42825188"
                           y3="3.87879"
                           yFract="0.90285467"
                           z3="3.41069"
                           zFract="0.79389639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46901"
                           xFract="0.63650277"
                           y3="1.23203"
                           yFract="0.28677604"
                           z3="3.08017"
                           zFract="0.71696221"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5356"
                           xFract="0.87701985"
                           y3="0.64908"
                           yFract="0.15108446"
                           z3="0.98456"
                           zFract="0.22917317"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.18682"
                           xFract="0.6036605"
                           y3="4.0586"
                           yFract="0.94470852"
                           z3="0.97586"
                           zFract="0.22714809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47568"
                           xFract="0.87004614"
                           y3="2.62859"
                           yFract="0.61184925"
                           z3="3.23723"
                           zFract="0.75352061"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16212"
                           xFract="0.25163519"
                           y3="1.30825"
                           yFract="0.30451755"
                           z3="2.28959"
                           zFract="0.5329412"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06773"
                           xFract="0.00788266"
                           y3="3.56224"
                           yFract="0.82917224"
                           z3="0.14758"
                           zFract="0.03435177"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.37023"
                           xFract="0.74138995"
                           y3="2.06567"
                           yFract="0.48082"
                           z3="1.77528"
                           zFract="0.41322676"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44492"
                           xFract="0.51731555"
                           y3="1.45554"
                           yFract="0.33880181"
                           z3="0.33971"
                           zFract="0.07907331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.18696"
                           xFract="0.13814261"
                           y3="0.15316"
                           yFract="0.03565061"
                           z3="3.07675"
                           zFract="0.71616615"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.03509"
                           xFract="0.35323454"
                           y3="2.28369"
                           yFract="0.53156788"
                           z3="1.03787"
                           zFract="0.24158198"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76195"
                           xFract="0.08867844"
                           y3="2.34565"
                           yFract="0.54599013"
                           z3="1.32082"
                           zFract="0.30744343"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.68316"
                           xFract="0.42865922"
                           y3="3.88255"
                           yFract="0.90372987"
                           z3="3.40844"
                           zFract="0.79337266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4701"
                           xFract="0.63662963"
                           y3="1.23265"
                           yFract="0.28692035"
                           z3="3.07927"
                           zFract="0.71675272"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53421"
                           xFract="0.87685807"
                           y3="0.65342"
                           yFract="0.15209467"
                           z3="0.98485"
                           zFract="0.22924067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.18253"
                           xFract="0.60316122"
                           y3="4.05243"
                           yFract="0.94327234"
                           z3="0.97346"
                           zFract="0.22658945"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47523"
                           xFract="0.86999377"
                           y3="2.62583"
                           yFract="0.61120681"
                           z3="3.23874"
                           zFract="0.75387209"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16695"
                           xFract="0.25219732"
                           y3="1.31397"
                           yFract="0.30584897"
                           z3="2.27681"
                           zFract="0.52996644"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06904"
                           xFract="0.00803512"
                           y3="3.55413"
                           yFract="0.8272845"
                           z3="0.15795"
                           zFract="0.03676556"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36537"
                           xFract="0.74082433"
                           y3="2.06671"
                           yFract="0.48106207"
                           z3="1.77957"
                           zFract="0.41422533"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44545"
                           xFract="0.51737723"
                           y3="1.4795"
                           yFract="0.34437891"
                           z3="0.33744"
                           zFract="0.07854493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.17857"
                           xFract="0.13716616"
                           y3="0.1538"
                           yFract="0.03579958"
                           z3="3.07688"
                           zFract="0.71619641"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.04018"
                           xFract="0.35382693"
                           y3="2.28405"
                           yFract="0.53165167"
                           z3="1.03968"
                           zFract="0.24200329"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.76626"
                           xFract="0.08918006"
                           y3="2.33905"
                           yFract="0.54445386"
                           z3="1.32308"
                           zFract="0.30796948"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.6866"
                           xFract="0.42905958"
                           y3="3.88632"
                           yFract="0.9046074"
                           z3="3.40611"
                           zFract="0.79283032"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47105"
                           xFract="0.6367402"
                           y3="1.23328"
                           yFract="0.287067"
                           z3="3.07852"
                           zFract="0.71657815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5328"
                           xFract="0.87669397"
                           y3="0.65779"
                           yFract="0.15311186"
                           z3="0.98513"
                           zFract="0.22930584"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.17821"
                           xFract="0.60265844"
                           y3="4.04611"
                           yFract="0.94180125"
                           z3="0.97113"
                           zFract="0.22604711"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47485"
                           xFract="0.86994955"
                           y3="2.62316"
                           yFract="0.61058532"
                           z3="3.24024"
                           zFract="0.75422124"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17157"
                           xFract="0.25273502"
                           y3="1.32022"
                           yFract="0.30730377"
                           z3="2.26389"
                           zFract="0.52695909"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06988"
                           xFract="0.00813288"
                           y3="3.54657"
                           yFract="0.82552478"
                           z3="0.16767"
                           zFract="0.03902806"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36175"
                           xFract="0.74040302"
                           y3="2.06803"
                           yFract="0.48136933"
                           z3="1.78363"
                           zFract="0.41517037"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44647"
                           xFract="0.51749594"
                           y3="1.50254"
                           yFract="0.34974187"
                           z3="0.33431"
                           zFract="0.07781637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.16993"
                           xFract="0.1361606"
                           y3="0.15428"
                           yFract="0.03591131"
                           z3="3.07723"
                           zFract="0.71627788"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.0454"
                           xFract="0.35443445"
                           y3="2.28466"
                           yFract="0.53179366"
                           z3="1.04143"
                           zFract="0.24241063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77066"
                           xFract="0.08969214"
                           y3="2.33231"
                           yFract="0.54288501"
                           z3="1.3255"
                           zFract="0.30853278"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.68997"
                           xFract="0.42945179"
                           y3="3.89012"
                           yFract="0.90549192"
                           z3="3.4037"
                           zFract="0.79226935"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47185"
                           xFract="0.6368333"
                           y3="1.23392"
                           yFract="0.28721597"
                           z3="3.07793"
                           zFract="0.71644081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.53136"
                           xFract="0.87652638"
                           y3="0.6622"
                           yFract="0.15413837"
                           z3="0.98542"
                           zFract="0.22937335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.17384"
                           xFract="0.60214984"
                           y3="4.03964"
                           yFract="0.94029525"
                           z3="0.96885"
                           zFract="0.2255164"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47455"
                           xFract="0.86991463"
                           y3="2.62056"
                           yFract="0.60998013"
                           z3="3.24173"
                           zFract="0.75456806"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17581"
                           xFract="0.25322848"
                           y3="1.32677"
                           yFract="0.30882839"
                           z3="2.25099"
                           zFract="0.52395639"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0702"
                           xFract="0.00817012"
                           y3="3.53959"
                           yFract="0.82390007"
                           z3="0.17672"
                           zFract="0.0411346"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35938"
                           xFract="0.74012719"
                           y3="2.06968"
                           yFract="0.48175339"
                           z3="1.78743"
                           zFract="0.41605488"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.44811"
                           xFract="0.51768681"
                           y3="1.52464"
                           yFract="0.35488602"
                           z3="0.33029"
                           zFract="0.07688064"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.16102"
                           xFract="0.13512362"
                           y3="0.15462"
                           yFract="0.03599045"
                           z3="3.0778"
                           zFract="0.71641055"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.05079"
                           xFract="0.35506176"
                           y3="2.28555"
                           yFract="0.53200083"
                           z3="1.04312"
                           zFract="0.24280401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77515"
                           xFract="0.09021471"
                           y3="2.32541"
                           yFract="0.54127892"
                           z3="1.3281"
                           zFract="0.30913797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69328"
                           xFract="0.42983702"
                           y3="3.89395"
                           yFract="0.90638341"
                           z3="3.40118"
                           zFract="0.79168277"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4725"
                           xFract="0.63690895"
                           y3="1.23457"
                           yFract="0.28736727"
                           z3="3.07751"
                           zFract="0.71634305"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52989"
                           xFract="0.8763553"
                           y3="0.66665"
                           yFract="0.15517418"
                           z3="0.98569"
                           zFract="0.22943619"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16941"
                           xFract="0.60163426"
                           y3="4.03301"
                           yFract="0.93875201"
                           z3="0.96663"
                           zFract="0.22499965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47432"
                           xFract="0.86988786"
                           y3="2.61804"
                           yFract="0.60939356"
                           z3="3.24323"
                           zFract="0.75491721"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.1795"
                           xFract="0.25365794"
                           y3="1.3334"
                           yFract="0.31037164"
                           z3="2.2383"
                           zFract="0.52100258"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06998"
                           xFract="0.00814452"
                           y3="3.53322"
                           yFract="0.82241734"
                           z3="0.18506"
                           zFract="0.04307588"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35832"
                           xFract="0.74000383"
                           y3="2.07166"
                           yFract="0.48221427"
                           z3="1.79093"
                           zFract="0.41686957"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.45048"
                           xFract="0.51796264"
                           y3="1.54582"
                           yFract="0.35981602"
                           z3="0.32531"
                           zFract="0.07572146"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.15185"
                           xFract="0.13405639"
                           y3="0.15486"
                           yFract="0.03604631"
                           z3="3.07857"
                           zFract="0.71658978"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.05633"
                           xFract="0.35570652"
                           y3="2.28675"
                           yFract="0.53228015"
                           z3="1.04473"
                           zFract="0.24317876"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.77975"
                           xFract="0.09075007"
                           y3="2.31834"
                           yFract="0.53963326"
                           z3="1.33087"
                           zFract="0.30978274"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69654"
                           xFract="0.43021643"
                           y3="3.89781"
                           yFract="0.9072819"
                           z3="3.39856"
                           zFract="0.79107293"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47299"
                           xFract="0.63696598"
                           y3="1.23521"
                           yFract="0.28751624"
                           z3="3.07725"
                           zFract="0.71628253"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52838"
                           xFract="0.87617956"
                           y3="0.67114"
                           yFract="0.15621931"
                           z3="0.98597"
                           zFract="0.22950137"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16493"
                           xFract="0.60111287"
                           y3="4.02621"
                           yFract="0.93716919"
                           z3="0.96445"
                           zFract="0.22449222"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47417"
                           xFract="0.8698704"
                           y3="2.61559"
                           yFract="0.60882328"
                           z3="3.24474"
                           zFract="0.75526869"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18247"
                           xFract="0.2540036"
                           y3="1.33991"
                           yFract="0.31188695"
                           z3="2.22599"
                           zFract="0.51813722"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06919"
                           xFract="0.00805258"
                           y3="3.52749"
                           yFract="0.82108359"
                           z3="0.1927"
                           zFract="0.04485422"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.35858"
                           xFract="0.74003408"
                           y3="2.07399"
                           yFract="0.48275662"
                           z3="1.7941"
                           zFract="0.41760744"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.45369"
                           xFract="0.51833623"
                           y3="1.56612"
                           yFract="0.3645412"
                           z3="0.31933"
                           zFract="0.07432952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.14242"
                           xFract="0.13295889"
                           y3="0.1550"
                           yFract="0.0360789"
                           z3="3.07953"
                           zFract="0.71681324"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06205"
                           xFract="0.35637224"
                           y3="2.28828"
                           yFract="0.53263628"
                           z3="1.04626"
                           zFract="0.2435349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78447"
                           xFract="0.0912994"
                           y3="2.31109"
                           yFract="0.5379457"
                           z3="1.33381"
                           zFract="0.31046707"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69974"
                           xFract="0.43058886"
                           y3="3.90171"
                           yFract="0.90818969"
                           z3="3.39582"
                           zFract="0.79043514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47333"
                           xFract="0.63700555"
                           y3="1.23584"
                           yFract="0.28766288"
                           z3="3.07717"
                           zFract="0.71626391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52682"
                           xFract="0.875998"
                           y3="0.67569"
                           yFract="0.1572784"
                           z3="0.98625"
                           zFract="0.22956654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16036"
                           xFract="0.60058099"
                           y3="4.01922"
                           yFract="0.93554215"
                           z3="0.96232"
                           zFract="0.22399643"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4741"
                           xFract="0.86986226"
                           y3="2.61321"
                           yFract="0.60826929"
                           z3="3.24627"
                           zFract="0.75562482"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.1846"
                           xFract="0.25425149"
                           y3="1.3461"
                           yFract="0.31332778"
                           z3="2.21423"
                           zFract="0.51539988"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0678"
                           xFract="0.0078908"
                           y3="3.52241"
                           yFract="0.81990113"
                           z3="0.19962"
                           zFract="0.04646497"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36018"
                           xFract="0.7402203"
                           y3="2.07668"
                           yFract="0.48338276"
                           z3="1.79691"
                           zFract="0.41826151"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.45783"
                           xFract="0.51881806"
                           y3="1.58556"
                           yFract="0.36906619"
                           z3="0.3123"
                           zFract="0.07269316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.13272"
                           xFract="0.13182997"
                           y3="0.15508"
                           yFract="0.03609752"
                           z3="3.08067"
                           zFract="0.71707859"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.06798"
                           xFract="0.35706239"
                           y3="2.29018"
                           yFract="0.53307854"
                           z3="1.0477"
                           zFract="0.24387008"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.78931"
                           xFract="0.0918627"
                           y3="2.30365"
                           yFract="0.53621391"
                           z3="1.33694"
                           zFract="0.31119563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7029"
                           xFract="0.43095663"
                           y3="3.90567"
                           yFract="0.90911144"
                           z3="3.39295"
                           zFract="0.7897671"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4735"
                           xFract="0.63702534"
                           y3="1.23646"
                           yFract="0.2878072"
                           z3="3.07726"
                           zFract="0.71628486"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52521"
                           xFract="0.87581062"
                           y3="0.6803"
                           yFract="0.15835145"
                           z3="0.98653"
                           zFract="0.22963172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.15571"
                           xFract="0.60003981"
                           y3="4.01205"
                           yFract="0.93387321"
                           z3="0.96023"
                           zFract="0.22350994"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47413"
                           xFract="0.86986575"
                           y3="2.6109"
                           yFract="0.6077316"
                           z3="3.24783"
                           zFract="0.75598794"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18575"
                           xFract="0.25438533"
                           y3="1.3518"
                           yFract="0.31465455"
                           z3="2.20318"
                           zFract="0.5128278"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06579"
                           xFract="0.00765687"
                           y3="3.51799"
                           yFract="0.8188723"
                           z3="0.20582"
                           zFract="0.04790812"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36314"
                           xFract="0.74056479"
                           y3="2.07972"
                           yFract="0.48409037"
                           z3="1.79934"
                           zFract="0.41882714"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.46296"
                           xFract="0.51941511"
                           y3="1.6042"
                           yFract="0.37340497"
                           z3="0.30418"
                           zFract="0.07080309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.12275"
                           xFract="0.13066963"
                           y3="0.15511"
                           yFract="0.0361045"
                           z3="3.08197"
                           zFract="0.71738119"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.07413"
                           xFract="0.35777815"
                           y3="2.29246"
                           yFract="0.53360925"
                           z3="1.04904"
                           zFract="0.24418199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79426"
                           xFract="0.09243879"
                           y3="2.2960"
                           yFract="0.53443324"
                           z3="1.34024"
                           zFract="0.31196377"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.70601"
                           xFract="0.43131858"
                           y3="3.90968"
                           yFract="0.91004484"
                           z3="3.38993"
                           zFract="0.78906415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47352"
                           xFract="0.63702766"
                           y3="1.23706"
                           yFract="0.28794686"
                           z3="3.0775"
                           zFract="0.71634072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52355"
                           xFract="0.87561742"
                           y3="0.68497"
                           yFract="0.15943847"
                           z3="0.9868"
                           zFract="0.22969457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.15098"
                           xFract="0.59948932"
                           y3="4.00466"
                           yFract="0.93215306"
                           z3="0.95817"
                           zFract="0.22303044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47427"
                           xFract="0.86988204"
                           y3="2.60864"
                           yFract="0.60720554"
                           z3="3.24943"
                           zFract="0.75636037"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18582"
                           xFract="0.25439348"
                           y3="1.35682"
                           yFract="0.31582304"
                           z3="2.19298"
                           zFract="0.51045358"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06315"
                           xFract="0.00734962"
                           y3="3.51424"
                           yFract="0.81799942"
                           z3="0.21131"
                           zFract="0.04918601"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.36748"
                           xFract="0.7410699"
                           y3="2.08311"
                           yFract="0.48487946"
                           z3="1.80137"
                           zFract="0.41929965"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.46916"
                           xFract="0.52013669"
                           y3="1.62211"
                           yFract="0.37757383"
                           z3="0.29495"
                           zFract="0.06865465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.11249"
                           xFract="0.12947553"
                           y3="0.1551"
                           yFract="0.03610218"
                           z3="3.08344"
                           zFract="0.71772336"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.08053"
                           xFract="0.358523"
                           y3="2.29514"
                           yFract="0.53423306"
                           z3="1.05028"
                           zFract="0.24447062"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.79933"
                           xFract="0.09302886"
                           y3="2.28816"
                           yFract="0.53260835"
                           z3="1.34371"
                           zFract="0.31277147"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.70908"
                           xFract="0.43167588"
                           y3="3.91376"
                           yFract="0.91099453"
                           z3="3.38677"
                           zFract="0.7883286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47339"
                           xFract="0.63701253"
                           y3="1.23765"
                           yFract="0.28808419"
                           z3="3.07789"
                           zFract="0.7164315"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52183"
                           xFract="0.87541724"
                           y3="0.68972"
                           yFract="0.16054412"
                           z3="0.98708"
                           zFract="0.22975974"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.14614"
                           xFract="0.59892602"
                           y3="3.99704"
                           yFract="0.93037937"
                           z3="0.95614"
                           zFract="0.22255793"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47451"
                           xFract="0.86990997"
                           y3="2.60646"
                           yFract="0.60669811"
                           z3="3.25107"
                           zFract="0.75674211"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18473"
                           xFract="0.25426662"
                           y3="1.36101"
                           yFract="0.31679834"
                           z3="2.18378"
                           zFract="0.50831212"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.05986"
                           xFract="0.00696672"
                           y3="3.51116"
                           yFract="0.8172825"
                           z3="0.21609"
                           zFract="0.05029864"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.3732"
                           xFract="0.74173561"
                           y3="2.08685"
                           yFract="0.48575"
                           z3="1.80302"
                           zFract="0.41968372"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.47642"
                           xFract="0.52098163"
                           y3="1.63933"
                           yFract="0.38158208"
                           z3="0.28461"
                           zFract="0.06624784"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.10193"
                           xFract="0.12824652"
                           y3="0.15507"
                           yFract="0.03609519"
                           z3="3.08507"
                           zFract="0.71810277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.0872"
                           xFract="0.35929928"
                           y3="2.29825"
                           yFract="0.53495697"
                           z3="1.05141"
                           zFract="0.24473365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80451"
                           xFract="0.09363173"
                           y3="2.28012"
                           yFract="0.5307369"
                           z3="1.34734"
                           zFract="0.31361641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71211"
                           xFract="0.43202852"
                           y3="3.91792"
                           yFract="0.91196284"
                           z3="3.38343"
                           zFract="0.78755116"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47311"
                           xFract="0.63697995"
                           y3="1.23821"
                           yFract="0.28821454"
                           z3="3.07841"
                           zFract="0.71655254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.52005"
                           xFract="0.87521008"
                           y3="0.69454"
                           yFract="0.16166606"
                           z3="0.98736"
                           zFract="0.22982492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.14121"
                           xFract="0.59835225"
                           y3="3.98917"
                           yFract="0.9285475"
                           z3="0.95415"
                           zFract="0.22209472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47487"
                           xFract="0.86995187"
                           y3="2.60434"
                           yFract="0.60620465"
                           z3="3.25278"
                           zFract="0.75714014"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18244"
                           xFract="0.25400011"
                           y3="1.36423"
                           yFract="0.31754785"
                           z3="2.17569"
                           zFract="0.50642903"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0559"
                           xFract="0.00650584"
                           y3="3.50874"
                           yFract="0.8167192"
                           z3="0.22019"
                           zFract="0.05125299"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38029"
                           xFract="0.74256077"
                           y3="2.09092"
                           yFract="0.48669737"
                           z3="1.80426"
                           zFract="0.41997235"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.48477"
                           xFract="0.52195343"
                           y3="1.65596"
                           yFract="0.38545299"
                           z3="0.27315"
                           zFract="0.06358033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.09106"
                           xFract="0.12698143"
                           y3="0.15503"
                           yFract="0.03608588"
                           z3="3.08686"
                           zFract="0.71851942"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.09416"
                           xFract="0.36010931"
                           y3="2.30178"
                           yFract="0.53577863"
                           z3="1.05243"
                           zFract="0.24497107"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.80979"
                           xFract="0.09424623"
                           y3="2.2719"
                           yFract="0.52882355"
                           z3="1.35112"
                           zFract="0.31449627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7151"
                           xFract="0.43237651"
                           y3="3.92215"
                           yFract="0.91294745"
                           z3="3.37992"
                           zFract="0.78673415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47271"
                           xFract="0.63693339"
                           y3="1.23875"
                           yFract="0.28834023"
                           z3="3.07905"
                           zFract="0.71670151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.5182"
                           xFract="0.87499477"
                           y3="0.69943"
                           yFract="0.16280429"
                           z3="0.98764"
                           zFract="0.22989009"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.13616"
                           xFract="0.59776451"
                           y3="3.98105"
                           yFract="0.92665743"
                           z3="0.95219"
                           zFract="0.2216385"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47535"
                           xFract="0.87000774"
                           y3="2.60228"
                           yFract="0.60572515"
                           z3="3.25455"
                           zFract="0.75755214"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17893"
                           xFract="0.2535916"
                           y3="1.36635"
                           yFract="0.31804131"
                           z3="2.16881"
                           zFract="0.50482759"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0513"
                           xFract="0.00597048"
                           y3="3.50697"
                           yFract="0.81630721"
                           z3="0.22363"
                           zFract="0.0520537"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.38875"
                           xFract="0.74354538"
                           y3="2.0953"
                           yFract="0.48771689"
                           z3="1.80512"
                           zFract="0.42017253"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.49417"
                           xFract="0.52304744"
                           y3="1.67208"
                           yFract="0.3892052"
                           z3="0.26062"
                           zFract="0.06066376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.07988"
                           xFract="0.12568026"
                           y3="0.15497"
                           yFract="0.03607192"
                           z3="3.08881"
                           zFract="0.71897332"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10144"
                           xFract="0.36095658"
                           y3="2.30574"
                           yFract="0.53670039"
                           z3="1.05335"
                           zFract="0.24518522"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.81514"
                           xFract="0.09486888"
                           y3="2.2635"
                           yFract="0.52686831"
                           z3="1.35503"
                           zFract="0.31540639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71803"
                           xFract="0.43271751"
                           y3="3.92645"
                           yFract="0.91394834"
                           z3="3.37622"
                           zFract="0.78587291"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4722"
                           xFract="0.63687404"
                           y3="1.23927"
                           yFract="0.28846127"
                           z3="3.07976"
                           zFract="0.71686678"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51628"
                           xFract="0.87477132"
                           y3="0.70439"
                           yFract="0.16395881"
                           z3="0.98792"
                           zFract="0.22995526"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.13102"
                           xFract="0.5971663"
                           y3="3.97266"
                           yFract="0.92470451"
                           z3="0.95026"
                           zFract="0.22118926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47597"
                           xFract="0.87007989"
                           y3="2.6003"
                           yFract="0.60526427"
                           z3="3.2564"
                           zFract="0.75798276"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17424"
                           xFract="0.25304576"
                           y3="1.36727"
                           yFract="0.31825546"
                           z3="2.16323"
                           zFract="0.50352875"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04604"
                           xFract="0.0053583"
                           y3="3.50583"
                           yFract="0.81604185"
                           z3="0.22644"
                           zFract="0.05270778"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.39853"
                           xFract="0.74468361"
                           y3="2.09996"
                           yFract="0.48880158"
                           z3="1.80561"
                           zFract="0.42028659"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.50456"
                           xFract="0.52425666"
                           y3="1.68778"
                           yFract="0.39285964"
                           z3="0.24708"
                           zFract="0.05751209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.06839"
                           xFract="0.12434302"
                           y3="0.15491"
                           yFract="0.03605795"
                           z3="3.09092"
                           zFract="0.71946446"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.10904"
                           xFract="0.3618411"
                           y3="2.31012"
                           yFract="0.53771991"
                           z3="1.05416"
                           zFract="0.24537376"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82054"
                           xFract="0.09549735"
                           y3="2.25497"
                           yFract="0.52488281"
                           z3="1.35905"
                           zFract="0.31634212"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72091"
                           xFract="0.4330527"
                           y3="3.93083"
                           yFract="0.91496786"
                           z3="3.37232"
                           zFract="0.78496512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47159"
                           xFract="0.63680304"
                           y3="1.23977"
                           yFract="0.28857766"
                           z3="3.08052"
                           zFract="0.71704368"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51429"
                           xFract="0.87453971"
                           y3="0.70943"
                           yFract="0.16513196"
                           z3="0.98819"
                           zFract="0.23001811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.12578"
                           xFract="0.59655645"
                           y3="3.9640"
                           yFract="0.92268875"
                           z3="0.94837"
                           zFract="0.22074933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47674"
                           xFract="0.87016951"
                           y3="2.59839"
                           yFract="0.60481968"
                           z3="3.25832"
                           zFract="0.75842967"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16841"
                           xFract="0.25236724"
                           y3="1.36689"
                           yFract="0.31816701"
                           z3="2.15901"
                           zFract="0.50254648"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04014"
                           xFract="0.00467164"
                           y3="3.50531"
                           yFract="0.81592081"
                           z3="0.22865"
                           zFract="0.0532222"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4096"
                           xFract="0.74597197"
                           y3="2.10486"
                           yFract="0.48994214"
                           z3="1.80573"
                           zFract="0.42031452"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.51584"
                           xFract="0.52556947"
                           y3="1.70314"
                           yFract="0.39643494"
                           z3="0.23265"
                           zFract="0.05415326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.05659"
                           xFract="0.12296969"
                           y3="0.15484"
                           yFract="0.03604166"
                           z3="3.0932"
                           zFract="0.71999517"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.11697"
                           xFract="0.36276402"
                           y3="2.3149"
                           yFract="0.53883254"
                           z3="1.05486"
                           zFract="0.24553669"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.82596"
                           xFract="0.09612815"
                           y3="2.24632"
                           yFract="0.52286937"
                           z3="1.36314"
                           zFract="0.31729413"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72373"
                           xFract="0.4333809"
                           y3="3.93528"
                           yFract="0.91600368"
                           z3="3.36823"
                           zFract="0.7840131"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47092"
                           xFract="0.63672507"
                           y3="1.24024"
                           yFract="0.28868706"
                           z3="3.08128"
                           zFract="0.71722058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51223"
                           xFract="0.87429996"
                           y3="0.71452"
                           yFract="0.16631674"
                           z3="0.98846"
                           zFract="0.23008096"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.12045"
                           xFract="0.59593613"
                           y3="3.95508"
                           yFract="0.92061247"
                           z3="0.94653"
                           zFract="0.22032103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47766"
                           xFract="0.87027658"
                           y3="2.59657"
                           yFract="0.60439605"
                           z3="3.26033"
                           zFract="0.75889753"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16158"
                           xFract="0.25157234"
                           y3="1.36515"
                           yFract="0.31776199"
                           z3="2.15618"
                           zFract="0.50188775"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03364"
                           xFract="0.00391514"
                           y3="3.50538"
                           yFract="0.81593711"
                           z3="0.23029"
                           zFract="0.05360393"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.42189"
                           xFract="0.74740233"
                           y3="2.10995"
                           yFract="0.49112692"
                           z3="1.80552"
                           zFract="0.42026564"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.52789"
                           xFract="0.52697189"
                           y3="1.71826"
                           yFract="0.39995438"
                           z3="0.21747"
                           zFract="0.05061986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.04451"
                           xFract="0.12156378"
                           y3="0.15478"
                           yFract="0.03602769"
                           z3="3.09563"
                           zFract="0.72056079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.12522"
                           xFract="0.36372418"
                           y3="2.32005"
                           yFract="0.54003129"
                           z3="1.05549"
                           zFract="0.24568334"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83135"
                           xFract="0.09675546"
                           y3="2.23761"
                           yFract="0.52084197"
                           z3="1.36728"
                           zFract="0.31825779"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72648"
                           xFract="0.43370095"
                           y3="3.93979"
                           yFract="0.91705346"
                           z3="3.36393"
                           zFract="0.7830122"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47021"
                           xFract="0.63664243"
                           y3="1.24068"
                           yFract="0.28878947"
                           z3="3.08199"
                           zFract="0.71738585"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.51011"
                           xFract="0.87405323"
                           y3="0.71965"
                           yFract="0.16751084"
                           z3="0.98873"
                           zFract="0.23014381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11506"
                           xFract="0.59530882"
                           y3="3.94589"
                           yFract="0.91847334"
                           z3="0.94473"
                           zFract="0.21990205"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47874"
                           xFract="0.87040228"
                           y3="2.59484"
                           yFract="0.60399336"
                           z3="3.26243"
                           zFract="0.75938634"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15389"
                           xFract="0.25067735"
                           y3="1.3620"
                           yFract="0.31702878"
                           z3="2.15478"
                           zFract="0.50156187"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02657"
                           xFract="0.00309231"
                           y3="3.5060"
                           yFract="0.81608142"
                           z3="0.2314"
                           zFract="0.0538623"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.4353"
                           xFract="0.74896303"
                           y3="2.11519"
                           yFract="0.49234662"
                           z3="1.80499"
                           zFract="0.42014227"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.54053"
                           xFract="0.52844298"
                           y3="1.73324"
                           yFract="0.40344123"
                           z3="0.20173"
                           zFract="0.04695611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.03218"
                           xFract="0.12012877"
                           y3="0.15471"
                           yFract="0.0360114"
                           z3="3.09821"
                           zFract="0.72116133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.13376"
                           xFract="0.3647181"
                           y3="2.32552"
                           yFract="0.54130453"
                           z3="1.05603"
                           zFract="0.24580903"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.83667"
                           xFract="0.09737462"
                           y3="2.2289"
                           yFract="0.51881457"
                           z3="1.37141"
                           zFract="0.31921912"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72914"
                           xFract="0.43401053"
                           y3="3.94435"
                           yFract="0.91811488"
                           z3="3.35944"
                           zFract="0.78196708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4695"
                           xFract="0.6365598"
                           y3="1.24108"
                           yFract="0.28888258"
                           z3="3.08261"
                           zFract="0.71753016"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.50792"
                           xFract="0.87379835"
                           y3="0.7248"
                           yFract="0.16870959"
                           z3="0.98898"
                           zFract="0.230202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10961"
                           xFract="0.59467453"
                           y3="3.93647"
                           yFract="0.91628067"
                           z3="0.94299"
                           zFract="0.21949704"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.47998"
                           xFract="0.87054659"
                           y3="2.59321"
                           yFract="0.60361395"
                           z3="3.26462"
                           zFract="0.7598961"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14555"
                           xFract="0.24970672"
                           y3="1.35742"
                           yFract="0.3159627"
                           z3="2.1548"
                           zFract="0.50156653"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01898"
                           xFract="0.00220896"
                           y3="3.50716"
                           yFract="0.81635143"
                           z3="0.23203"
                           zFract="0.05400895"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.44972"
                           xFract="0.75064128"
                           y3="2.12051"
                           yFract="0.49358494"
                           z3="1.80417"
                           zFract="0.4199514"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.55356"
                           xFract="0.52995946"
                           y3="1.74818"
                           yFract="0.40691877"
                           z3="0.18564"
                           zFract="0.04321088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.01964"
                           xFract="0.11866932"
                           y3="0.15465"
                           yFract="0.03599743"
                           z3="3.10094"
                           zFract="0.72179678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.14256"
                           xFract="0.36574227"
                           y3="2.33128"
                           yFract="0.54264526"
                           z3="1.05652"
                           zFract="0.24592309"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.84187"
                           xFract="0.09797982"
                           y3="2.22025"
                           yFract="0.51680113"
                           z3="1.37551"
                           zFract="0.32017346"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7317"
                           xFract="0.43430848"
                           y3="3.94894"
                           yFract="0.91918328"
                           z3="3.35476"
                           zFract="0.78087773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46883"
                           xFract="0.63648183"
                           y3="1.24144"
                           yFract="0.28896638"
                           z3="3.08306"
                           zFract="0.71763491"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.50569"
                           xFract="0.87353881"
                           y3="0.72995"
                           yFract="0.16990834"
                           z3="0.98923"
                           zFract="0.23026019"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10414"
                           xFract="0.59403791"
                           y3="3.92685"
                           yFract="0.91404145"
                           z3="0.94131"
                           zFract="0.21910599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48139"
                           xFract="0.87071069"
                           y3="2.59169"
                           yFract="0.60326014"
                           z3="3.26689"
                           zFract="0.76042448"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13679"
                           xFract="0.2486872"
                           y3="1.35142"
                           yFract="0.3145661"
                           z3="2.15622"
                           zFract="0.50189706"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01095"
                           xFract="0.0012744"
                           y3="3.50881"
                           yFract="0.8167355"
                           z3="0.23224"
                           zFract="0.05405783"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.46502"
                           xFract="0.75242195"
                           y3="2.12585"
                           yFract="0.49482792"
                           z3="1.80308"
                           zFract="0.41969769"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.56675"
                           xFract="0.53149456"
                           y3="1.76317"
                           yFract="0.41040795"
                           z3="0.1695"
                           zFract="0.03945402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="1.00693"
                           xFract="0.11719008"
                           y3="0.15459"
                           yFract="0.03598346"
                           z3="3.10381"
                           zFract="0.72246482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.15158"
                           xFract="0.36679205"
                           y3="2.33726"
                           yFract="0.54403721"
                           z3="1.05697"
                           zFract="0.24602783"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8469"
                           xFract="0.09856522"
                           y3="2.21172"
                           yFract="0.51481563"
                           z3="1.37953"
                           zFract="0.32110919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73414"
                           xFract="0.43459245"
                           y3="3.95353"
                           yFract="0.92025168"
                           z3="3.3499"
                           zFract="0.77974648"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46824"
                           xFract="0.63641316"
                           y3="1.24172"
                           yFract="0.28903155"
                           z3="3.0833"
                           zFract="0.71769077"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.50341"
                           xFract="0.87327346"
                           y3="0.73506"
                           yFract="0.17109778"
                           z3="0.98945"
                           zFract="0.2303114"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09868"
                           xFract="0.59340246"
                           y3="3.91706"
                           yFract="0.91176266"
                           z3="0.93971"
                           zFract="0.21873356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48297"
                           xFract="0.87089458"
                           y3="2.5903"
                           yFract="0.6029366"
                           z3="3.26925"
                           zFract="0.76097381"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.12785"
                           xFract="0.24764673"
                           y3="1.3440"
                           yFract="0.31283897"
                           z3="2.15899"
                           zFract="0.50254182"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00255"
                           xFract="0.00029678"
                           y3="3.51091"
                           yFract="0.81722431"
                           z3="0.23208"
                           zFract="0.05402059"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.48104"
                           xFract="0.75428641"
                           y3="2.13114"
                           yFract="0.49605926"
                           z3="1.80176"
                           zFract="0.41939043"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.57987"
                           xFract="0.53302151"
                           y3="1.77831"
                           yFract="0.41393205"
                           z3="0.15357"
                           zFract="0.03574604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;s3;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.99411"
                           xFract="0.11569805"
                           y3="0.15452"
                           yFract="0.03596717"
                           z3="3.10681"
                           zFract="0.72316313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.16076"
                           xFract="0.36786046"
                           y3="2.3434"
                           yFract="0.5454664"
                           z3="1.05739"
                           zFract="0.24612559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.85169"
                           xFract="0.0991227"
                           y3="2.20339"
                           yFract="0.51287668"
                           z3="1.38341"
                           zFract="0.32201232"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73645"
                           xFract="0.4348613"
                           y3="3.95811"
                           yFract="0.92131775"
                           z3="3.34488"
                           zFract="0.77857799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46777"
                           xFract="0.63635846"
                           y3="1.24194"
                           yFract="0.28908276"
                           z3="3.08325"
                           zFract="0.71767913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.50111"
                           xFract="0.87300578"
                           y3="0.7401"
                           yFract="0.17227092"
                           z3="0.98966"
                           zFract="0.23036028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09327"
                           xFract="0.59277282"
                           y3="3.90714"
                           yFract="0.90945361"
                           z3="0.93819"
                           zFract="0.21837976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48472"
                           xFract="0.87109825"
                           y3="2.58904"
                           yFract="0.60264331"
                           z3="3.27168"
                           zFract="0.76153944"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.11902"
                           xFract="0.24661906"
                           y3="1.33522"
                           yFract="0.31079528"
                           z3="2.16307"
                           zFract="0.50349151"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58615"
                           xFract="0.99928658"
                           y3="3.51341"
                           yFract="0.81780623"
                           z3="0.23162"
                           zFract="0.05391351"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.49758"
                           xFract="0.7562114"
                           y3="2.13632"
                           yFract="0.49726499"
                           z3="1.80024"
                           zFract="0.41903663"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.59266"
                           xFract="0.53451005"
                           y3="1.79369"
                           yFract="0.417512"
                           z3="0.13815"
                           zFract="0.03215677"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.98124"
                           xFract="0.11420019"
                           y3="0.15445"
                           yFract="0.03595088"
                           z3="3.10992"
                           zFract="0.72388703"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.17004"
                           xFract="0.36894049"
                           y3="2.34964"
                           yFract="0.54691887"
                           z3="1.05781"
                           zFract="0.24622336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8562"
                           xFract="0.09964759"
                           y3="2.19533"
                           yFract="0.51100058"
                           z3="1.38711"
                           zFract="0.32287356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73861"
                           xFract="0.43511269"
                           y3="3.96265"
                           yFract="0.92237451"
                           z3="3.33972"
                           zFract="0.77737691"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46747"
                           xFract="0.63632354"
                           y3="1.24205"
                           yFract="0.28910837"
                           z3="3.08286"
                           zFract="0.71758835"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.49879"
                           xFract="0.87273577"
                           y3="0.74503"
                           yFract="0.17341847"
                           z3="0.98984"
                           zFract="0.23040218"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08793"
                           xFract="0.59215133"
                           y3="3.89716"
                           yFract="0.9071306"
                           z3="0.93676"
                           zFract="0.2180469"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.48663"
                           xFract="0.87132054"
                           y3="2.58791"
                           yFract="0.60238028"
                           z3="3.27419"
                           zFract="0.76212368"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.11054"
                           xFract="0.24563213"
                           y3="1.32514"
                           yFract="0.30844898"
                           z3="2.16836"
                           zFract="0.50472285"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57729"
                           xFract="0.99825542"
                           y3="3.51628"
                           yFract="0.81847427"
                           z3="0.23091"
                           zFract="0.05374825"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.51446"
                           xFract="0.75817595"
                           y3="2.14132"
                           yFract="0.49842883"
                           z3="1.79855"
                           zFract="0.41864325"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.60489"
                           xFract="0.53593342"
                           y3="1.80941"
                           yFract="0.4211711"
                           z3="0.12356"
                           zFract="0.0287607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.96839"
                           xFract="0.11270466"
                           y3="0.15437"
                           yFract="0.03593226"
                           z3="3.11314"
                           zFract="0.72463654"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.17935"
                           xFract="0.37002403"
                           y3="2.35592"
                           yFract="0.54838065"
                           z3="1.05824"
                           zFract="0.24632345"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8604"
                           xFract="0.1001364"
                           y3="2.18761"
                           yFract="0.50920362"
                           z3="1.3906"
                           zFract="0.32368592"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7406"
                           xFract="0.43534429"
                           y3="3.96713"
                           yFract="0.92341731"
                           z3="3.33445"
                           zFract="0.77615023"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46736"
                           xFract="0.63631074"
                           y3="1.24206"
                           yFract="0.28911069"
                           z3="3.08209"
                           zFract="0.71740912"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.49647"
                           xFract="0.87246576"
                           y3="0.74983"
                           yFract="0.17453575"
                           z3="0.98998"
                           zFract="0.23043476"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08271"
                           xFract="0.59154381"
                           y3="3.88714"
                           yFract="0.90479827"
                           z3="0.93543"
                           zFract="0.21773732"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.4887"
                           xFract="0.87156146"
                           y3="2.58694"
                           yFract="0.6021545"
                           z3="3.27676"
                           zFract="0.76272189"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.10266"
                           xFract="0.24471503"
                           y3="1.31386"
                           yFract="0.30582337"
                           z3="2.17477"
                           zFract="0.50621489"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56832"
                           xFract="0.99721146"
                           y3="3.51946"
                           yFract="0.81921447"
                           z3="0.23002"
                           zFract="0.05354109"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.5315"
                           xFract="0.76015913"
                           y3="2.14611"
                           yFract="0.49954378"
                           z3="1.79671"
                           zFract="0.41821496"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.61634"
                           xFract="0.53726602"
                           y3="1.82556"
                           yFract="0.42493029"
                           z3="0.11005"
                           zFract="0.02561602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.95561"
                           xFract="0.11121728"
                           y3="0.15429"
                           yFract="0.03591363"
                           z3="3.11645"
                           zFract="0.725407"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.18863"
                           xFract="0.37110406"
                           y3="2.36217"
                           yFract="0.54983544"
                           z3="1.05869"
                           zFract="0.24642819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86424"
                           xFract="0.10058332"
                           y3="2.18027"
                           yFract="0.50749511"
                           z3="1.39383"
                           zFract="0.32443775"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74242"
                           xFract="0.43555611"
                           y3="3.97153"
                           yFract="0.92444149"
                           z3="3.32907"
                           zFract="0.77489794"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46748"
                           xFract="0.63632471"
                           y3="1.24194"
                           yFract="0.28908276"
                           z3="3.08088"
                           zFract="0.71712748"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.49417"
                           xFract="0.87219808"
                           y3="0.75446"
                           yFract="0.17561346"
                           z3="0.99009"
                           zFract="0.23046037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07764"
                           xFract="0.59095375"
                           y3="3.87716"
                           yFract="0.90247525"
                           z3="0.9342"
                           zFract="0.21745102"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49091"
                           xFract="0.87181867"
                           y3="2.58611"
                           yFract="0.6019613"
                           z3="3.27939"
                           zFract="0.76333407"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09559"
                           xFract="0.24389219"
                           y3="1.30147"
                           yFract="0.30293939"
                           z3="2.18221"
                           zFract="0.50794667"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55936"
                           xFract="0.99616866"
                           y3="3.52293"
                           yFract="0.82002217"
                           z3="0.22901"
                           zFract="0.05330599"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.5485"
                           xFract="0.76213765"
                           y3="2.15063"
                           yFract="0.50059589"
                           z3="1.79478"
                           zFract="0.41776572"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.62682"
                           xFract="0.53848572"
                           y3="1.84221"
                           yFract="0.42880586"
                           z3="0.09787"
                           zFract="0.02278092"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.94296"
                           xFract="0.10974503"
                           y3="0.15418"
                           yFract="0.03588803"
                           z3="3.11984"
                           zFract="0.72619608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1978"
                           xFract="0.3721713"
                           y3="2.36835"
                           yFract="0.55127394"
                           z3="1.0592"
                           zFract="0.2465469"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86771"
                           xFract="0.10098717"
                           y3="2.17335"
                           yFract="0.50588436"
                           z3="1.3968"
                           zFract="0.32512907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74406"
                           xFract="0.43574698"
                           y3="3.97582"
                           yFract="0.92544006"
                           z3="3.32362"
                           zFract="0.77362936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46786"
                           xFract="0.63636893"
                           y3="1.24167"
                           yFract="0.28901991"
                           z3="3.07922"
                           zFract="0.71674108"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.49189"
                           xFract="0.87193272"
                           y3="0.75888"
                           yFract="0.17664229"
                           z3="0.99016"
                           zFract="0.23047666"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07275"
                           xFract="0.59038463"
                           y3="3.86725"
                           yFract="0.90016853"
                           z3="0.93308"
                           zFract="0.21719032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49326"
                           xFract="0.87209217"
                           y3="2.58544"
                           yFract="0.60180535"
                           z3="3.28206"
                           zFract="0.76395556"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08948"
                           xFract="0.24318109"
                           y3="1.28809"
                           yFract="0.29982496"
                           z3="2.19055"
                           zFract="0.50988795"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55048"
                           xFract="0.99513518"
                           y3="3.52663"
                           yFract="0.82088341"
                           z3="0.22795"
                           zFract="0.05305926"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.5653"
                           xFract="0.76409289"
                           y3="2.15487"
                           yFract="0.50158282"
                           z3="1.79277"
                           zFract="0.41729786"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.63619"
                           xFract="0.53957623"
                           y3="1.85943"
                           yFract="0.43281411"
                           z3="0.08718"
                           zFract="0.02029264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.93047"
                           xFract="0.1082914"
                           y3="0.15407"
                           yFract="0.03586243"
                           z3="3.12329"
                           zFract="0.72699913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20682"
                           xFract="0.37322108"
                           y3="2.3744"
                           yFract="0.55268218"
                           z3="1.05976"
                           zFract="0.24667725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8708"
                           xFract="0.10134679"
                           y3="2.1669"
                           yFract="0.50438301"
                           z3="1.39948"
                           zFract="0.32575289"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7455"
                           xFract="0.43591457"
                           y3="3.9800"
                           yFract="0.92641302"
                           z3="3.31812"
                           zFract="0.77234914"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46851"
                           xFract="0.63644458"
                           y3="1.24125"
                           yFract="0.28892215"
                           z3="3.07708"
                           zFract="0.71624296"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.48965"
                           xFract="0.87167202"
                           y3="0.76307"
                           yFract="0.17761758"
                           z3="0.99017"
                           zFract="0.23047899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.06806"
                           xFract="0.58983879"
                           y3="3.85746"
                           yFract="0.89788974"
                           z3="0.93208"
                           zFract="0.21695755"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49573"
                           xFract="0.87237963"
                           y3="2.58492"
                           yFract="0.60168431"
                           z3="3.28477"
                           zFract="0.76458636"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08447"
                           xFract="0.24259801"
                           y3="1.27385"
                           yFract="0.29651036"
                           z3="2.19967"
                           zFract="0.51201079"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54176"
                           xFract="0.99412031"
                           y3="3.53053"
                           yFract="0.8217912"
                           z3="0.2269"
                           zFract="0.05281485"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.58174"
                           xFract="0.76600624"
                           y3="2.15881"
                           yFract="0.50249992"
                           z3="1.79072"
                           zFract="0.41682069"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.64437"
                           xFract="0.54052825"
                           y3="1.87727"
                           yFract="0.43696668"
                           z3="0.07809"
                           zFract="0.01817678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O1/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.91819"
                           xFract="0.10686221"
                           y3="0.15393"
                           yFract="0.03582984"
                           z3="3.12681"
                           zFract="0.72781847"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21562"
                           xFract="0.37424526"
                           y3="2.38029"
                           yFract="0.55405318"
                           z3="1.06039"
                           zFract="0.2468239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87351"
                           xFract="0.10166219"
                           y3="2.16093"
                           yFract="0.50299339"
                           z3="1.40187"
                           zFract="0.3263092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74674"
                           xFract="0.43605889"
                           y3="3.98405"
                           yFract="0.92735573"
                           z3="3.31258"
                           zFract="0.77105961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.46943"
                           xFract="0.63655166"
                           y3="1.24067"
                           yFract="0.28878715"
                           z3="3.07447"
                           zFract="0.71563544"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.48747"
                           xFract="0.87141831"
                           y3="0.76701"
                           yFract="0.17853469"
                           z3="0.99014"
                           zFract="0.23047201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.06361"
                           xFract="0.58932088"
                           y3="3.84781"
                           yFract="0.89564354"
                           z3="0.93118"
                           zFract="0.21674806"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.49832"
                           xFract="0.87268107"
                           y3="2.58455"
                           yFract="0.60159819"
                           z3="3.2875"
                           zFract="0.76522181"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08062"
                           xFract="0.24214993"
                           y3="1.2589"
                           yFract="0.29303049"
                           z3="2.20945"
                           zFract="0.51428725"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53327"
                           xFract="0.99313222"
                           y3="3.53461"
                           yFract="0.82274089"
                           z3="0.22592"
                           zFract="0.05258674"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.59768"
                           xFract="0.76786139"
                           y3="2.16244"
                           yFract="0.50334487"
                           z3="1.78866"
                           zFract="0.41634119"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.65131"
                           xFract="0.54133595"
                           y3="1.89575"
                           yFract="0.44126821"
                           z3="0.07065"
                           zFract="0.01644499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.90614"
                           xFract="0.10545979"
                           y3="0.15377"
                           yFract="0.0357926"
                           z3="3.13037"
                           zFract="0.72864712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22416"
                           xFract="0.37523917"
                           y3="2.38599"
                           yFract="0.55537995"
                           z3="1.0611"
                           zFract="0.24698916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87586"
                           xFract="0.10193569"
                           y3="2.15543"
                           yFract="0.50171317"
                           z3="1.40396"
                           zFract="0.32679569"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74779"
                           xFract="0.43618109"
                           y3="3.98796"
                           yFract="0.92826585"
                           z3="3.30701"
                           zFract="0.7697631"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47063"
                           xFract="0.63669132"
                           y3="1.23992"
                           yFract="0.28861257"
                           z3="3.0714"
                           zFract="0.71492084"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.48535"
                           xFract="0.87117157"
                           y3="0.77068"
                           yFract="0.17938894"
                           z3="0.99004"
                           zFract="0.23044873"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05941"
                           xFract="0.58883207"
                           y3="3.83836"
                           yFract="0.89344389"
                           z3="0.9304"
                           zFract="0.2165665"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.5010"
                           xFract="0.87299298"
                           y3="2.58433"
                           yFract="0.60154698"
                           z3="3.29025"
                           zFract="0.76586192"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07798"
                           xFract="0.24184268"
                           y3="1.24336"
                           yFract="0.28941329"
                           z3="2.21976"
                           zFract="0.51668708"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52507"
                           xFract="0.99217787"
                           y3="3.53883"
                           yFract="0.82372316"
                           z3="0.22506"
                           zFract="0.05238656"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6130"
                           xFract="0.76964439"
                           y3="2.16577"
                           yFract="0.50411998"
                           z3="1.78662"
                           zFract="0.41586634"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.65704"
                           xFract="0.54200283"
                           y3="1.91489"
                           yFract="0.44572338"
                           z3="0.06482"
                           zFract="0.01508796"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.89435"
                           xFract="0.10408762"
                           y3="0.15359"
                           yFract="0.0357507"
                           z3="3.13397"
                           zFract="0.72948508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23239"
                           xFract="0.37619701"
                           y3="2.39146"
                           yFract="0.55665319"
                           z3="1.06191"
                           zFract="0.2471777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87786"
                           xFract="0.10216846"
                           y3="2.15042"
                           yFract="0.50054701"
                           z3="1.40577"
                           zFract="0.32721699"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74863"
                           xFract="0.43627885"
                           y3="3.99172"
                           yFract="0.92914105"
                           z3="3.30143"
                           zFract="0.76846426"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47208"
                           xFract="0.63686007"
                           y3="1.23901"
                           yFract="0.28840075"
                           z3="3.06789"
                           zFract="0.71410383"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.48329"
                           xFract="0.87093182"
                           y3="0.77406"
                           yFract="0.18017569"
                           z3="0.98988"
                           zFract="0.23041149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05547"
                           xFract="0.58837352"
                           y3="3.82911"
                           yFract="0.8912908"
                           z3="0.92973"
                           zFract="0.21641055"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50378"
                           xFract="0.87331652"
                           y3="2.58425"
                           yFract="0.60152836"
                           z3="3.29301"
                           zFract="0.76650436"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07652"
                           xFract="0.24167276"
                           y3="1.22737"
                           yFract="0.28569134"
                           z3="2.23047"
                           zFract="0.51918001"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5172"
                           xFract="0.99126193"
                           y3="3.54317"
                           yFract="0.82473337"
                           z3="0.22438"
                           zFract="0.05222828"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.62759"
                           xFract="0.77134242"
                           y3="2.16883"
                           yFract="0.50483225"
                           z3="1.78464"
                           zFract="0.41540546"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.66161"
                           xFract="0.5425347"
                           y3="1.93465"
                           yFract="0.45032285"
                           z3="0.06052"
                           zFract="0.01408706"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.88282"
                           xFract="0.10274572"
                           y3="0.15338"
                           yFract="0.03570182"
                           z3="3.13761"
                           zFract="0.73033235"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24027"
                           xFract="0.37711411"
                           y3="2.39669"
                           yFract="0.55787056"
                           z3="1.06282"
                           zFract="0.24738952"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87954"
                           xFract="0.10236398"
                           y3="2.14587"
                           yFract="0.49948792"
                           z3="1.40731"
                           zFract="0.32757545"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74927"
                           xFract="0.43635334"
                           y3="3.99534"
                           yFract="0.92998367"
                           z3="3.29584"
                           zFract="0.76716309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47378"
                           xFract="0.63705792"
                           y3="1.23794"
                           yFract="0.28815169"
                           z3="3.06398"
                           zFract="0.71319371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.48131"
                           xFract="0.87070138"
                           y3="0.77714"
                           yFract="0.18089262"
                           z3="0.98965"
                           zFract="0.23035795"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05182"
                           xFract="0.58794872"
                           y3="3.82011"
                           yFract="0.88919589"
                           z3="0.92916"
                           zFract="0.21627787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50663"
                           xFract="0.87364821"
                           y3="2.5843"
                           yFract="0.60153999"
                           z3="3.29577"
                           zFract="0.7671468"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07623"
                           xFract="0.24163901"
                           y3="1.21109"
                           yFract="0.2819019"
                           z3="2.24145"
                           zFract="0.5217358"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5097"
                           xFract="0.99038906"
                           y3="3.54762"
                           yFract="0.82576919"
                           z3="0.22391"
                           zFract="0.05211888"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64136"
                           xFract="0.77294502"
                           y3="2.17164"
                           yFract="0.50548633"
                           z3="1.78276"
                           zFract="0.41496786"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.66513"
                           xFract="0.54294437"
                           y3="1.95499"
                           yFract="0.45505734"
                           z3="0.0576"
                           zFract="0.01340738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.87157"
                           xFract="0.10143641"
                           y3="0.15315"
                           yFract="0.03564828"
                           z3="3.14128"
                           zFract="0.73118661"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24777"
                           xFract="0.37798699"
                           y3="2.40166"
                           yFract="0.55902741"
                           z3="1.06386"
                           zFract="0.2476316"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88094"
                           xFract="0.10252692"
                           y3="2.14177"
                           yFract="0.49853357"
                           z3="1.4086"
                           zFract="0.32787572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74972"
                           xFract="0.43640571"
                           y3="3.99882"
                           yFract="0.9307937"
                           z3="3.29026"
                           zFract="0.76586425"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47571"
                           xFract="0.63728254"
                           y3="1.23674"
                           yFract="0.28787237"
                           z3="3.0597"
                           zFract="0.71219747"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.47941"
                           xFract="0.87048025"
                           y3="0.77991"
                           yFract="0.18153738"
                           z3="0.98935"
                           zFract="0.23028812"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04846"
                           xFract="0.58755767"
                           y3="3.81135"
                           yFract="0.88715685"
                           z3="0.9287"
                           zFract="0.2161708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.50955"
                           xFract="0.87398805"
                           y3="2.58447"
                           yFract="0.60157956"
                           z3="3.29853"
                           zFract="0.76778923"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07706"
                           xFract="0.24173561"
                           y3="1.19462"
                           yFract="0.27806822"
                           z3="2.25258"
                           zFract="0.52432649"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.5026"
                           xFract="0.98956273"
                           y3="3.55216"
                           yFract="0.82682595"
                           z3="0.22371"
                           zFract="0.05207233"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.65427"
                           xFract="0.77444754"
                           y3="2.17422"
                           yFract="0.50608686"
                           z3="1.78099"
                           zFract="0.41455586"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.66772"
                           xFract="0.5432458"
                           y3="1.97587"
                           yFract="0.45991751"
                           z3="0.05587"
                           zFract="0.0130047"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.86059"
                           xFract="0.10015852"
                           y3="0.15289"
                           yFract="0.03558776"
                           z3="3.14498"
                           zFract="0.73204785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25485"
                           xFract="0.37881098"
                           y3="2.40637"
                           yFract="0.56012374"
                           z3="1.06502"
                           zFract="0.24790161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88209"
                           xFract="0.10266076"
                           y3="2.13809"
                           yFract="0.49767699"
                           z3="1.40966"
                           zFract="0.32812246"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74996"
                           xFract="0.43643364"
                           y3="4.00215"
                           yFract="0.93156881"
                           z3="3.28467"
                           zFract="0.76456308"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.47784"
                           xFract="0.63753044"
                           y3="1.23541"
                           yFract="0.28756279"
                           z3="3.0551"
                           zFract="0.71112674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.47759"
                           xFract="0.87026844"
                           y3="0.78237"
                           yFract="0.18210999"
                           z3="0.98898"
                           zFract="0.230202"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04541"
                           xFract="0.5872027"
                           y3="3.80286"
                           yFract="0.88518066"
                           z3="0.92835"
                           zFract="0.21608933"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51254"
                           xFract="0.87433604"
                           y3="2.58476"
                           yFract="0.60164707"
                           z3="3.30128"
                           zFract="0.76842934"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07892"
                           xFract="0.24195208"
                           y3="1.1781"
                           yFract="0.27422291"
                           z3="2.26376"
                           zFract="0.52692883"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49591"
                           xFract="0.98878413"
                           y3="3.55677"
                           yFract="0.82789901"
                           z3="0.22381"
                           zFract="0.0520956"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.66627"
                           xFract="0.77584414"
                           y3="2.17661"
                           yFract="0.50664318"
                           z3="1.77938"
                           zFract="0.41418111"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.66953"
                           xFract="0.54345646"
                           y3="1.99721"
                           yFract="0.46488476"
                           z3="0.05511"
                           zFract="0.01282779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.84988"
                           xFract="0.09891205"
                           y3="0.15261"
                           yFract="0.03552259"
                           z3="3.1487"
                           zFract="0.73291374"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2615"
                           xFract="0.37958493"
                           y3="2.4108"
                           yFract="0.5611549"
                           z3="1.06633"
                           zFract="0.24820653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88302"
                           xFract="0.102769"
                           y3="2.13479"
                           yFract="0.49690886"
                           z3="1.41051"
                           zFract="0.32832031"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.75002"
                           xFract="0.43644062"
                           y3="4.00535"
                           yFract="0.93231367"
                           z3="3.2791"
                           zFract="0.76326657"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.48014"
                           xFract="0.63779812"
                           y3="1.23398"
                           yFract="0.28722994"
                           z3="3.05023"
                           zFract="0.70999316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.47586"
                           xFract="0.87006709"
                           y3="0.7845"
                           yFract="0.18260578"
                           z3="0.98852"
                           zFract="0.23009492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04266"
                           xFract="0.58688265"
                           y3="3.79464"
                           yFract="0.88326731"
                           z3="0.92809"
                           zFract="0.21602881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51557"
                           xFract="0.87468868"
                           y3="2.58516"
                           yFract="0.60174017"
                           z3="3.30401"
                           zFract="0.7690648"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08176"
                           xFract="0.24228261"
                           y3="1.16161"
                           yFract="0.27038458"
                           z3="2.27487"
                           zFract="0.52951487"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48965"
                           xFract="0.98805557"
                           y3="3.56145"
                           yFract="0.82898836"
                           z3="0.22426"
                           zFract="0.05220035"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.67731"
                           xFract="0.77712901"
                           y3="2.17884"
                           yFract="0.50716225"
                           z3="1.77795"
                           zFract="0.41384825"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67071"
                           xFract="0.54359379"
                           y3="2.01892"
                           yFract="0.46993814"
                           z3="0.05509"
                           zFract="0.01282314"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.83943"
                           xFract="0.09769584"
                           y3="0.1523"
                           yFract="0.03545043"
                           z3="3.15245"
                           zFract="0.73378662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26769"
                           xFract="0.38030535"
                           y3="2.41496"
                           yFract="0.56212321"
                           z3="1.0678"
                           zFract="0.2485487"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88377"
                           xFract="0.10285629"
                           y3="2.13186"
                           yFract="0.49622685"
                           z3="1.41117"
                           zFract="0.32847394"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74988"
                           xFract="0.43642433"
                           y3="4.00841"
                           yFract="0.93302594"
                           z3="3.27352"
                           zFract="0.76196773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4826"
                           xFract="0.63808443"
                           y3="1.23245"
                           yFract="0.2868738"
                           z3="3.04511"
                           zFract="0.7088014"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.47421"
                           xFract="0.86987506"
                           y3="0.78632"
                           yFract="0.18302942"
                           z3="0.98799"
                           zFract="0.22997156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04024"
                           xFract="0.586601"
                           y3="3.78672"
                           yFract="0.8814238"
                           z3="0.92794"
                           zFract="0.21599389"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.51866"
                           xFract="0.87504831"
                           y3="2.58566"
                           yFract="0.60185656"
                           z3="3.30672"
                           zFract="0.7696956"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.08549"
                           xFract="0.24271672"
                           y3="1.14525"
                           yFract="0.26657651"
                           z3="2.28584"
                           zFract="0.53206833"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.4838"
                           xFract="0.98737472"
                           y3="3.56618"
                           yFract="0.83008934"
                           z3="0.22508"
                           zFract="0.05239122"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.68739"
                           xFract="0.77830216"
                           y3="2.18095"
                           yFract="0.50765339"
                           z3="1.77674"
                           zFract="0.4135666"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67144"
                           xFract="0.54367875"
                           y3="2.04091"
                           yFract="0.47505668"
                           z3="0.05556"
                           zFract="0.01293254"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2s4;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.82923"
                           xFract="0.09650873"
                           y3="0.15198"
                           yFract="0.03537594"
                           z3="3.15621"
                           zFract="0.73466182"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27339"
                           xFract="0.38096873"
                           y3="2.41884"
                           yFract="0.56302635"
                           z3="1.06945"
                           zFract="0.24893277"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88436"
                           xFract="0.10292495"
                           y3="2.12925"
                           yFract="0.49561933"
                           z3="1.41168"
                           zFract="0.32859265"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74955"
                           xFract="0.43638592"
                           y3="4.01135"
                           yFract="0.93371027"
                           z3="3.26794"
                           zFract="0.76066889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4852"
                           xFract="0.63838702"
                           y3="1.23085"
                           yFract="0.28650137"
                           z3="3.0398"
                           zFract="0.7075654"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.47264"
                           xFract="0.86969234"
                           y3="0.78783"
                           yFract="0.1833809"
                           z3="0.98737"
                           zFract="0.22982724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03814"
                           xFract="0.5863566"
                           y3="3.77909"
                           yFract="0.87964779"
                           z3="0.92788"
                           zFract="0.21597993"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.52179"
                           xFract="0.87541259"
                           y3="2.58626"
                           yFract="0.60199622"
                           z3="3.30942"
                           zFract="0.77032407"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09004"
                           xFract="0.24324627"
                           y3="1.12911"
                           yFract="0.26281965"
                           z3="2.2966"
                           zFract="0.5345729"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47837"
                           xFract="0.98674276"
                           y3="3.57096"
                           yFract="0.83120197"
                           z3="0.22631"
                           zFract="0.05267752"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6965"
                           xFract="0.77936241"
                           y3="2.18297"
                           yFract="0.50812358"
                           z3="1.77576"
                           zFract="0.41333849"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67186"
                           xFract="0.54372763"
                           y3="2.0631"
                           yFract="0.48022179"
                           z3="0.0563"
                           zFract="0.01310479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2s4;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.81926"
                           xFract="0.09534838"
                           y3="0.15165"
                           yFract="0.03529913"
                           z3="3.1600"
                           zFract="0.73554401"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27859"
                           xFract="0.38157393"
                           y3="2.42243"
                           yFract="0.56386198"
                           z3="1.07128"
                           zFract="0.24935873"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88483"
                           xFract="0.10297965"
                           y3="2.12695"
                           yFract="0.49508396"
                           z3="1.41205"
                           zFract="0.32867877"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74904"
                           xFract="0.43632657"
                           y3="4.01418"
                           yFract="0.934369"
                           z3="3.26235"
                           zFract="0.75936772"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.48791"
                           xFract="0.63870242"
                           y3="1.2292"
                           yFract="0.28611731"
                           z3="3.03432"
                           zFract="0.70628984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.47115"
                           xFract="0.86951893"
                           y3="0.78902"
                           yFract="0.18365789"
                           z3="0.98666"
                           zFract="0.22966198"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03637"
                           xFract="0.5861506"
                           y3="3.77177"
                           yFract="0.87794393"
                           z3="0.92793"
                           zFract="0.21599157"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.52496"
                           xFract="0.87578152"
                           y3="2.58695"
                           yFract="0.60215683"
                           z3="3.31209"
                           zFract="0.77094555"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09534"
                           xFract="0.2438631"
                           y3="1.11322"
                           yFract="0.25912098"
                           z3="2.30708"
                           zFract="0.5370123"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47335"
                           xFract="0.98615852"
                           y3="3.57577"
                           yFract="0.83232158"
                           z3="0.22797"
                           zFract="0.05306391"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.70465"
                           xFract="0.78031094"
                           y3="2.18492"
                           yFract="0.50857747"
                           z3="1.77503"
                           zFract="0.41316857"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67212"
                           xFract="0.54375789"
                           y3="2.08541"
                           yFract="0.48541482"
                           z3="0.05706"
                           zFract="0.01328169"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2s4;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.80952"
                           xFract="0.09421481"
                           y3="0.1513"
                           yFract="0.03521766"
                           z3="3.16381"
                           zFract="0.73643085"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28327"
                           xFract="0.3821186"
                           y3="2.42575"
                           yFract="0.56463477"
                           z3="1.07331"
                           zFract="0.24983125"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88519"
                           xFract="0.10302155"
                           y3="2.12491"
                           yFract="0.49460912"
                           z3="1.41231"
                           zFract="0.32873929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74834"
                           xFract="0.4362451"
                           y3="4.0169"
                           yFract="0.93500213"
                           z3="3.25674"
                           zFract="0.7580619"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49072"
                           xFract="0.63902946"
                           y3="1.2275"
                           yFract="0.2857216"
                           z3="3.0287"
                           zFract="0.70498169"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.46974"
                           xFract="0.86935483"
                           y3="0.7899"
                           yFract="0.18386273"
                           z3="0.98587"
                           zFract="0.22947809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03495"
                           xFract="0.58598533"
                           y3="3.76477"
                           yFract="0.87631456"
                           z3="0.92809"
                           zFract="0.21602881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.52816"
                           xFract="0.87615395"
                           y3="2.58771"
                           yFract="0.60233373"
                           z3="3.31473"
                           zFract="0.77156006"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.10132"
                           xFract="0.24455907"
                           y3="1.09764"
                           yFract="0.25549447"
                           z3="2.31725"
                           zFract="0.53937954"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46871"
                           xFract="0.9856185"
                           y3="3.5806"
                           yFract="0.83344585"
                           z3="0.2301"
                           zFract="0.05355971"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71184"
                           xFract="0.78114774"
                           y3="2.18683"
                           yFract="0.50902206"
                           z3="1.77458"
                           zFract="0.41306382"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67235"
                           xFract="0.54378466"
                           y3="2.10773"
                           yFract="0.49061018"
                           z3="0.05762"
                           zFract="0.01341204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s1s2;;;;s2s4;s5;s1s2s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.79998"
                           xFract="0.09310451"
                           y3="0.15095"
                           yFract="0.03513619"
                           z3="3.16763"
                           zFract="0.73732002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28743"
                           xFract="0.38260276"
                           y3="2.42878"
                           yFract="0.56534006"
                           z3="1.07557"
                           zFract="0.2503573"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88548"
                           xFract="0.1030553"
                           y3="2.12312"
                           yFract="0.49419247"
                           z3="1.41246"
                           zFract="0.32877421"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74745"
                           xFract="0.43614152"
                           y3="4.01953"
                           yFract="0.93561431"
                           z3="3.2511"
                           zFract="0.75674909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49362"
                           xFract="0.63936697"
                           y3="1.22577"
                           yFract="0.28531892"
                           z3="3.02296"
                           zFract="0.70364561"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.4684"
                           xFract="0.86919887"
                           y3="0.79047"
                           yFract="0.1839954"
                           z3="0.9850"
                           zFract="0.22927558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03387"
                           xFract="0.58585964"
                           y3="3.7581"
                           yFract="0.87476201"
                           z3="0.92836"
                           zFract="0.21609166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.53141"
                           xFract="0.8765322"
                           y3="2.58856"
                           yFract="0.60253158"
                           z3="3.31735"
                           zFract="0.77216991"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.10793"
                           xFract="0.24532837"
                           y3="1.08239"
                           yFract="0.25194477"
                           z3="2.32707"
                           zFract="0.54166531"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46445"
                           xFract="0.9851227"
                           y3="3.58545"
                           yFract="0.83457477"
                           z3="0.23271"
                           zFract="0.05416723"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7181"
                           xFract="0.7818763"
                           y3="2.18873"
                           yFract="0.50946432"
                           z3="1.77442"
                           zFract="0.41302658"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67266"
                           xFract="0.54382074"
                           y3="2.1300"
                           yFract="0.4957939"
                           z3="0.05775"
                           zFract="0.0134423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.79063"
                           xFract="0.09201632"
                           y3="0.1506"
                           yFract="0.03505472"
                           z3="3.17148"
                           zFract="0.73821617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29105"
                           xFract="0.38302407"
                           y3="2.43154"
                           yFract="0.56598249"
                           z3="1.07806"
                           zFract="0.25093689"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88572"
                           xFract="0.10308323"
                           y3="2.12154"
                           yFract="0.49382469"
                           z3="1.41254"
                           zFract="0.32879283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74637"
                           xFract="0.43601582"
                           y3="4.02207"
                           yFract="0.93620553"
                           z3="3.24542"
                           zFract="0.75542697"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.4966"
                           xFract="0.6397138"
                           y3="1.22402"
                           yFract="0.28491157"
                           z3="3.01711"
                           zFract="0.70228392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.46712"
                           xFract="0.8690499"
                           y3="0.79075"
                           yFract="0.18406058"
                           z3="0.98404"
                           zFract="0.22905213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03316"
                           xFract="0.58577701"
                           y3="3.75177"
                           yFract="0.87328859"
                           z3="0.92876"
                           zFract="0.21618476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.5347"
                           xFract="0.8769151"
                           y3="2.58947"
                           yFract="0.6027434"
                           z3="3.31995"
                           zFract="0.7727751"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.11511"
                           xFract="0.246164"
                           y3="1.06748"
                           yFract="0.24847421"
                           z3="2.33652"
                           zFract="0.54386496"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46054"
                           xFract="0.98466764"
                           y3="3.5903"
                           yFract="0.83570369"
                           z3="0.23584"
                           zFract="0.05489579"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72345"
                           xFract="0.78249895"
                           y3="2.19063"
                           yFract="0.50990657"
                           z3="1.77456"
                           zFract="0.41305917"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67314"
                           xFract="0.5438766"
                           y3="2.15212"
                           yFract="0.50094271"
                           z3="0.05725"
                           zFract="0.01332592"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.78145"
                           xFract="0.09094792"
                           y3="0.15027"
                           yFract="0.03497791"
                           z3="3.17536"
                           zFract="0.73911931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29412"
                           xFract="0.38338137"
                           y3="2.43401"
                           yFract="0.56655743"
                           z3="1.08081"
                           zFract="0.251577"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88593"
                           xFract="0.10310767"
                           y3="2.12015"
                           yFract="0.49350115"
                           z3="1.41255"
                           zFract="0.32879515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74511"
                           xFract="0.43586918"
                           y3="4.02453"
                           yFract="0.93677814"
                           z3="3.23968"
                           zFract="0.75409089"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.49965"
                           xFract="0.64006877"
                           y3="1.22225"
                           yFract="0.28449958"
                           z3="3.01117"
                           zFract="0.70090128"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.4659"
                           xFract="0.86890791"
                           y3="0.79074"
                           yFract="0.18405825"
                           z3="0.9830"
                           zFract="0.22881005"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03281"
                           xFract="0.58573627"
                           y3="3.7458"
                           yFract="0.87189897"
                           z3="0.92928"
                           zFract="0.2163058"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.53804"
                           xFract="0.87730382"
                           y3="2.59046"
                           yFract="0.60297384"
                           z3="3.32253"
                           zFract="0.77337564"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.12281"
                           xFract="0.24706015"
                           y3="1.05292"
                           yFract="0.24508513"
                           z3="2.34558"
                           zFract="0.54597383"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.45697"
                           xFract="0.98425215"
                           y3="3.59513"
                           yFract="0.83682795"
                           z3="0.23949"
                           zFract="0.05574539"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72791"
                           xFract="0.78301802"
                           y3="2.19254"
                           yFract="0.51035116"
                           z3="1.77502"
                           zFract="0.41316624"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67387"
                           xFract="0.54396156"
                           y3="2.17403"
                           yFract="0.50604264"
                           z3="0.05593"
                           zFract="0.01301866"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.77242"
                           xFract="0.08989698"
                           y3="0.14994"
                           yFract="0.0349011"
                           z3="3.17925"
                           zFract="0.74002477"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29664"
                           xFract="0.38367465"
                           y3="2.4362"
                           yFract="0.56706719"
                           z3="1.08382"
                           zFract="0.25227763"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88611"
                           xFract="0.10312862"
                           y3="2.11894"
                           yFract="0.4932195"
                           z3="1.41252"
                           zFract="0.32878817"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74366"
                           xFract="0.43570042"
                           y3="4.02693"
                           yFract="0.93733678"
                           z3="3.23388"
                           zFract="0.75274084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50278"
                           xFract="0.64043305"
                           y3="1.22047"
                           yFract="0.28408525"
                           z3="3.00513"
                           zFract="0.69949537"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.46473"
                           xFract="0.86877174"
                           y3="0.79045"
                           yFract="0.18399075"
                           z3="0.98187"
                           zFract="0.22854702"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03285"
                           xFract="0.58574093"
                           y3="3.74021"
                           yFract="0.8705978"
                           z3="0.92996"
                           zFract="0.21646408"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.54143"
                           xFract="0.87769836"
                           y3="2.59151"
                           yFract="0.60321824"
                           z3="3.3251"
                           zFract="0.77397385"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13099"
                           xFract="0.24801217"
                           y3="1.03869"
                           yFract="0.24177285"
                           z3="2.35425"
                           zFract="0.54799192"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.45371"
                           xFract="0.98387274"
                           y3="3.59994"
                           yFract="0.83794756"
                           z3="0.2437"
                           zFract="0.05672534"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73151"
                           xFract="0.783437"
                           y3="2.19447"
                           yFract="0.5108004"
                           z3="1.7758"
                           zFract="0.4133478"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67487"
                           xFract="0.54407795"
                           y3="2.19564"
                           yFract="0.51107274"
                           z3="0.05359"
                           zFract="0.01247399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.76353"
                           xFract="0.08886233"
                           y3="0.14964"
                           yFract="0.03483127"
                           z3="3.18318"
                           zFract="0.74093955"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29861"
                           xFract="0.38390393"
                           y3="2.43811"
                           yFract="0.56751177"
                           z3="1.08712"
                           zFract="0.25304576"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88628"
                           xFract="0.10314841"
                           y3="2.11788"
                           yFract="0.49297277"
                           z3="1.41245"
                           zFract="0.32877188"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74201"
                           xFract="0.43550839"
                           y3="4.02928"
                           yFract="0.93788378"
                           z3="3.22799"
                           zFract="0.75136984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50597"
                           xFract="0.64080431"
                           y3="1.21867"
                           yFract="0.28366627"
                           z3="2.9990"
                           zFract="0.69806851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.4636"
                           xFract="0.86864023"
                           y3="0.78989"
                           yFract="0.1838604"
                           z3="0.98066"
                           zFract="0.22826538"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03329"
                           xFract="0.58579214"
                           y3="3.73502"
                           yFract="0.86938974"
                           z3="0.93079"
                           zFract="0.21665728"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.54488"
                           xFract="0.87809989"
                           y3="2.59263"
                           yFract="0.60347894"
                           z3="3.32765"
                           zFract="0.77456741"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13962"
                           xFract="0.24901656"
                           y3="1.02479"
                           yFract="0.23853739"
                           z3="2.36254"
                           zFract="0.54992156"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.45075"
                           xFract="0.98352825"
                           y3="3.60471"
                           yFract="0.83905786"
                           z3="0.24849"
                           zFract="0.05784029"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73427"
                           xFract="0.78375822"
                           y3="2.19642"
                           yFract="0.51125429"
                           z3="1.77691"
                           zFract="0.41360617"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67616"
                           xFract="0.54422808"
                           y3="2.21689"
                           yFract="0.51601904"
                           z3="0.05008"
                           zFract="0.01165698"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.75474"
                           xFract="0.08783932"
                           y3="0.14938"
                           yFract="0.03477075"
                           z3="3.18713"
                           zFract="0.74185898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.30003"
                           xFract="0.38406919"
                           y3="2.43972"
                           yFract="0.56788653"
                           z3="1.09071"
                           zFract="0.25388139"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88647"
                           xFract="0.10317052"
                           y3="2.11695"
                           yFract="0.49275629"
                           z3="1.41235"
                           zFract="0.3287486"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.74016"
                           xFract="0.43529308"
                           y3="4.03158"
                           yFract="0.93841915"
                           z3="3.2220"
                           zFract="0.74997557"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.50924"
                           xFract="0.64118488"
                           y3="1.21687"
                           yFract="0.28324729"
                           z3="2.99276"
                           zFract="0.69661604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.46251"
                           xFract="0.86851337"
                           y3="0.78906"
                           yFract="0.1836672"
                           z3="0.97937"
                           zFract="0.22796511"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03413"
                           xFract="0.5858899"
                           y3="3.73025"
                           yFract="0.86827944"
                           z3="0.93182"
                           zFract="0.21689703"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.54839"
                           xFract="0.87850839"
                           y3="2.59381"
                           yFract="0.60375361"
                           z3="3.3302"
                           zFract="0.77516097"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.14868"
                           xFract="0.250071"
                           y3="1.01119"
                           yFract="0.23537175"
                           z3="2.37045"
                           zFract="0.55176275"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.44807"
                           xFract="0.98321634"
                           y3="3.6094"
                           yFract="0.84014954"
                           z3="0.25388"
                           zFract="0.05909491"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73623"
                           xFract="0.78398633"
                           y3="2.1984"
                           yFract="0.51171517"
                           z3="1.77835"
                           zFract="0.41394136"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67773"
                           xFract="0.5444108"
                           y3="2.2377"
                           yFract="0.52086292"
                           z3="0.04522"
                           zFract="0.01052573"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.74606"
                           xFract="0.08682911"
                           y3="0.14915"
                           yFract="0.03471721"
                           z3="3.19112"
                           zFract="0.74278772"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.30091"
                           xFract="0.38417161"
                           y3="2.44104"
                           yFract="0.56819378"
                           z3="1.09461"
                           zFract="0.25478919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88666"
                           xFract="0.10319263"
                           y3="2.11614"
                           yFract="0.49256775"
                           z3="1.41223"
                           zFract="0.32872067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7381"
                           xFract="0.43505333"
                           y3="4.03385"
                           yFract="0.93894753"
                           z3="3.2159"
                           zFract="0.74855569"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.51258"
                           xFract="0.64157361"
                           y3="1.21505"
                           yFract="0.28282365"
                           z3="2.98641"
                           zFract="0.69513797"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.46144"
                           xFract="0.86838884"
                           y3="0.78798"
                           yFract="0.18341581"
                           z3="0.97801"
                           zFract="0.22764854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03541"
                           xFract="0.58603887"
                           y3="3.72593"
                           yFract="0.86727389"
                           z3="0.93305"
                           zFract="0.21718333"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.55199"
                           xFract="0.87892737"
                           y3="2.59506"
                           yFract="0.60404457"
                           z3="3.33276"
                           zFract="0.77575685"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15812"
                           xFract="0.25116966"
                           y3="0.99786"
                           yFract="0.23226897"
                           z3="2.3780"
                           zFract="0.55352014"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.44566"
                           xFract="0.98293586"
                           y3="3.61401"
                           yFract="0.84122259"
                           z3="0.25989"
                           zFract="0.06049384"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7374"
                           xFract="0.7841225"
                           y3="2.20038"
                           yFract="0.51217605"
                           z3="1.78013"
                           zFract="0.41435568"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67954"
                           xFract="0.54462146"
                           y3="2.25801"
                           yFract="0.52559042"
                           z3="0.03886"
                           zFract="0.00904533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.73746"
                           xFract="0.08582821"
                           y3="0.14898"
                           yFract="0.03467764"
                           z3="3.19515"
                           zFract="0.74372577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.30125"
                           xFract="0.38421118"
                           y3="2.44206"
                           yFract="0.5684312"
                           z3="1.09883"
                           zFract="0.25577146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88688"
                           xFract="0.10321824"
                           y3="2.11544"
                           yFract="0.49240482"
                           z3="1.41211"
                           zFract="0.32869274"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73583"
                           xFract="0.43478914"
                           y3="4.03609"
                           yFract="0.93946893"
                           z3="3.20965"
                           zFract="0.74710089"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.51601"
                           xFract="0.6419728"
                           y3="1.21322"
                           yFract="0.28239769"
                           z3="2.97994"
                           zFract="0.69363197"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.46038"
                           xFract="0.86826548"
                           y3="0.78665"
                           yFract="0.18310623"
                           z3="0.97657"
                           zFract="0.22731336"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03714"
                           xFract="0.58624021"
                           y3="3.72208"
                           yFract="0.86637773"
                           z3="0.93452"
                           zFract="0.2175255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.55567"
                           xFract="0.87935566"
                           y3="2.59638"
                           yFract="0.60435182"
                           z3="3.33532"
                           zFract="0.77635273"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.16795"
                           xFract="0.25231371"
                           y3="0.98476"
                           yFract="0.22921972"
                           z3="2.38521"
                           zFract="0.55519839"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.4435"
                           xFract="0.98268447"
                           y3="3.6185"
                           yFract="0.84226772"
                           z3="0.26656"
                           zFract="0.0620464"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7378"
                           xFract="0.78416905"
                           y3="2.20238"
                           yFract="0.51264159"
                           z3="1.78223"
                           zFract="0.41484449"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68153"
                           xFract="0.54485306"
                           y3="2.27777"
                           yFract="0.5301899"
                           z3="0.03085"
                           zFract="0.00718086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.72892"
                           xFract="0.08483429"
                           y3="0.14886"
                           yFract="0.03464971"
                           z3="3.19921"
                           zFract="0.74467081"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.30107"
                           xFract="0.38419023"
                           y3="2.44278"
                           yFract="0.56859879"
                           z3="1.10337"
                           zFract="0.25682823"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88713"
                           xFract="0.10324733"
                           y3="2.11483"
                           yFract="0.49226283"
                           z3="1.41199"
                           zFract="0.3286648"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73335"
                           xFract="0.43450051"
                           y3="4.03831"
                           yFract="0.93998567"
                           z3="3.20325"
                           zFract="0.74561118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.51953"
                           xFract="0.64238247"
                           y3="1.21136"
                           yFract="0.28196474"
                           z3="2.97332"
                           zFract="0.69209105"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45932"
                           xFract="0.86814211"
                           y3="0.78509"
                           yFract="0.18274312"
                           z3="0.97507"
                           zFract="0.22696421"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.03933"
                           xFract="0.58649509"
                           y3="3.71873"
                           yFract="0.86559796"
                           z3="0.93625"
                           zFract="0.21792819"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.55945"
                           xFract="0.87979559"
                           y3="2.59777"
                           yFract="0.60467537"
                           z3="3.33789"
                           zFract="0.77695095"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17813"
                           xFract="0.25349849"
                           y3="0.97187"
                           yFract="0.22621935"
                           z3="2.39209"
                           zFract="0.55679983"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.44158"
                           xFract="0.98246101"
                           y3="3.62283"
                           yFract="0.8432756"
                           z3="0.27388"
                           zFract="0.06375025"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73747"
                           xFract="0.78413065"
                           y3="2.20436"
                           yFract="0.51310246"
                           z3="1.78465"
                           zFract="0.41540779"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68361"
                           xFract="0.54509514"
                           y3="2.29693"
                           yFract="0.53464971"
                           z3="0.02105"
                           zFract="0.00489975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.72044"
                           xFract="0.08384736"
                           y3="0.14882"
                           yFract="0.0346404"
                           z3="3.20331"
                           zFract="0.74562515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.30037"
                           xFract="0.38410876"
                           y3="2.44318"
                           yFract="0.5686919"
                           z3="1.10825"
                           zFract="0.25796413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88742"
                           xFract="0.10328109"
                           y3="2.11431"
                           yFract="0.49214179"
                           z3="1.41188"
                           zFract="0.3286392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.73063"
                           xFract="0.43418395"
                           y3="4.04051"
                           yFract="0.94049776"
                           z3="3.19669"
                           zFract="0.74408423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.52314"
                           xFract="0.64280262"
                           y3="1.20947"
                           yFract="0.28152481"
                           z3="2.96656"
                           zFract="0.69051754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45825"
                           xFract="0.86801758"
                           y3="0.7833"
                           yFract="0.18232646"
                           z3="0.9735"
                           zFract="0.22659876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04202"
                           xFract="0.58680816"
                           y3="3.71591"
                           yFract="0.86494156"
                           z3="0.93827"
                           zFract="0.21839838"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.56334"
                           xFract="0.88024833"
                           y3="2.59923"
                           yFract="0.60501521"
                           z3="3.34049"
                           zFract="0.77755614"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.18864"
                           xFract="0.25472168"
                           y3="0.95916"
                           yFract="0.22326088"
                           z3="2.39865"
                           zFract="0.55832678"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43991"
                           xFract="0.98226665"
                           y3="3.62698"
                           yFract="0.84424158"
                           z3="0.28189"
                           zFract="0.06561472"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73642"
                           xFract="0.78400844"
                           y3="2.20632"
                           yFract="0.51355869"
                           z3="1.78739"
                           zFract="0.41604557"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68569"
                           xFract="0.54533722"
                           y3="2.31545"
                           yFract="0.53896056"
                           z3="0.00933"
                           zFract="0.00217172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a12" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s2s7;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.7120"
                           xFract="0.08286508"
                           y3="0.14886"
                           yFract="0.03464971"
                           z3="3.20746"
                           zFract="0.74659113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29919"
                           xFract="0.38397143"
                           y3="2.44325"
                           yFract="0.5687082"
                           z3="1.11347"
                           zFract="0.25917917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88774"
                           xFract="0.10331833"
                           y3="2.11386"
                           yFract="0.49203704"
                           z3="1.41178"
                           zFract="0.32861592"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72768"
                           xFract="0.43384062"
                           y3="4.04271"
                           yFract="0.94100985"
                           z3="3.18993"
                           zFract="0.74251073"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.52685"
                           xFract="0.6432344"
                           y3="1.20754"
                           yFract="0.28107557"
                           z3="2.95963"
                           zFract="0.68890447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45716"
                           xFract="0.86789072"
                           y3="0.7813"
                           yFract="0.18186093"
                           z3="0.97188"
                           zFract="0.22622168"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04522"
                           xFract="0.58718059"
                           y3="3.71364"
                           yFract="0.86441318"
                           z3="0.94061"
                           zFract="0.21894305"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.56735"
                           xFract="0.88071502"
                           y3="2.60077"
                           yFract="0.60537367"
                           z3="3.34313"
                           zFract="0.77817065"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.19948"
                           xFract="0.25598328"
                           y3="0.9466"
                           yFract="0.22033733"
                           z3="2.40491"
                           zFract="0.55978391"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43847"
                           xFract="0.98209906"
                           y3="3.63088"
                           yFract="0.84514938"
                           z3="0.29059"
                           zFract="0.06763979"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73467"
                           xFract="0.78380477"
                           y3="2.20825"
                           yFract="0.51400793"
                           z3="1.79044"
                           zFract="0.41675551"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68765"
                           xFract="0.54556533"
                           y3="2.3333"
                           yFract="0.54311545"
                           z3="4.29172"
                           zFract="0.99897118"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.70361"
                           xFract="0.08188863"
                           y3="0.14898"
                           yFract="0.03467764"
                           z3="3.21165"
                           zFract="0.74756643"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29753"
                           xFract="0.38377823"
                           y3="2.44299"
                           yFract="0.56864768"
                           z3="1.11902"
                           zFract="0.26047103"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88811"
                           xFract="0.10336139"
                           y3="2.11349"
                           yFract="0.49195092"
                           z3="1.4117"
                           zFract="0.3285973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72448"
                           xFract="0.43346819"
                           y3="4.04491"
                           yFract="0.94152193"
                           z3="3.18298"
                           zFract="0.740893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53066"
                           xFract="0.64367782"
                           y3="1.20557"
                           yFract="0.28061702"
                           z3="2.95252"
                           zFract="0.68724949"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45604"
                           xFract="0.86776037"
                           y3="0.77909"
                           yFract="0.18134651"
                           z3="0.97021"
                           zFract="0.22583296"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.04894"
                           xFract="0.58761354"
                           y3="3.71193"
                           yFract="0.86401515"
                           z3="0.9433"
                           zFract="0.2195692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.57149"
                           xFract="0.88119685"
                           y3="2.60239"
                           yFract="0.60575075"
                           z3="3.34579"
                           zFract="0.77878981"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.21061"
                           xFract="0.25727863"
                           y3="0.93417"
                           yFract="0.21744403"
                           z3="2.41088"
                           zFract="0.56117352"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43728"
                           xFract="0.98196056"
                           y3="3.63451"
                           yFract="0.84599432"
                           z3="0.3000"
                           zFract="0.06983013"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73224"
                           xFract="0.78352196"
                           y3="2.21012"
                           yFract="0.5144432"
                           z3="1.79376"
                           zFract="0.4175283"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68936"
                           xFract="0.54576434"
                           y3="2.35047"
                           yFract="0.54711206"
                           z3="4.27585"
                           zFract="0.99527717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.69525"
                           xFract="0.08091566"
                           y3="0.14921"
                           yFract="0.03473118"
                           z3="3.21588"
                           zFract="0.74855103"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29543"
                           xFract="0.38353383"
                           y3="2.4424"
                           yFract="0.56851034"
                           z3="1.12491"
                           zFract="0.26184203"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88853"
                           xFract="0.10341027"
                           y3="2.11317"
                           yFract="0.49187643"
                           z3="1.41164"
                           zFract="0.32858334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.72104"
                           xFract="0.43306783"
                           y3="4.04709"
                           yFract="0.94202937"
                           z3="3.17582"
                           zFract="0.73922638"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53458"
                           xFract="0.64413404"
                           y3="1.20355"
                           yFract="0.28014683"
                           z3="2.94522"
                           zFract="0.68555029"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45486"
                           xFract="0.86762304"
                           y3="0.7767"
                           yFract="0.1807902"
                           z3="0.9685"
                           zFract="0.22543493"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05321"
                           xFract="0.5881105"
                           y3="3.71081"
                           yFract="0.86375445"
                           z3="0.94635"
                           zFract="0.22027914"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.57577"
                           xFract="0.88169497"
                           y3="2.60409"
                           yFract="0.60614645"
                           z3="3.34851"
                           zFract="0.77942293"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.22202"
                           xFract="0.25860657"
                           y3="0.92186"
                           yFract="0.21457867"
                           z3="2.41656"
                           zFract="0.56249564"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43635"
                           xFract="0.98185232"
                           y3="3.63779"
                           yFract="0.8467578"
                           z3="0.31011"
                           zFract="0.0721834"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72916"
                           xFract="0.7831635"
                           y3="2.21191"
                           yFract="0.51485986"
                           z3="1.79735"
                           zFract="0.41836393"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.69069"
                           xFract="0.54591913"
                           y3="2.36698"
                           yFract="0.55095505"
                           z3="4.2578"
                           zFract="0.99107572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.68694"
                           xFract="0.07994851"
                           y3="0.14956"
                           yFract="0.03481265"
                           z3="3.22015"
                           zFract="0.74954495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.29291"
                           xFract="0.38324054"
                           y3="2.44146"
                           yFract="0.56829154"
                           z3="1.13113"
                           zFract="0.26328984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88899"
                           xFract="0.10346381"
                           y3="2.11292"
                           yFract="0.49181824"
                           z3="1.41161"
                           zFract="0.32857635"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.71734"
                           xFract="0.43263721"
                           y3="4.04927"
                           yFract="0.9425368"
                           z3="3.16845"
                           zFract="0.73751089"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.53861"
                           xFract="0.64460307"
                           y3="1.20146"
                           yFract="0.27966035"
                           z3="2.93773"
                           zFract="0.68380687"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45362"
                           xFract="0.86747872"
                           y3="0.77413"
                           yFract="0.18019199"
                           z3="0.96677"
                           zFract="0.22503224"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.05803"
                           xFract="0.58867146"
                           y3="3.71027"
                           yFract="0.86362876"
                           z3="0.94979"
                           zFract="0.22107986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.58019"
                           xFract="0.88220939"
                           y3="2.60587"
                           yFract="0.60656078"
                           z3="3.35127"
                           zFract="0.78006537"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.23365"
                           xFract="0.25996011"
                           y3="0.90968"
                           yFract="0.21174357"
                           z3="2.42195"
                           zFract="0.56375026"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43569"
                           xFract="0.98177551"
                           y3="3.64068"
                           yFract="0.84743049"
                           z3="0.32092"
                           zFract="0.07469961"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72545"
                           xFract="0.78273172"
                           y3="2.21361"
                           yFract="0.51525556"
                           z3="1.80117"
                           zFract="0.4192531"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.69151"
                           xFract="0.54601457"
                           y3="2.38287"
                           yFract="0.55465372"
                           z3="4.23754"
                           zFract="0.98635986"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.67867"
                           xFract="0.07898602"
                           y3="0.15002"
                           yFract="0.03491972"
                           z3="3.22446"
                           zFract="0.75054817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28999"
                           xFract="0.3829007"
                           y3="2.44017"
                           yFract="0.56799127"
                           z3="1.13766"
                           zFract="0.26480981"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8895"
                           xFract="0.10352316"
                           y3="2.11272"
                           yFract="0.49177169"
                           z3="1.41162"
                           zFract="0.32857868"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7134"
                           xFract="0.43217866"
                           y3="4.05143"
                           yFract="0.94303958"
                           z3="3.16086"
                           zFract="0.73574419"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.54273"
                           xFract="0.64508257"
                           y3="1.1993"
                           yFract="0.27915757"
                           z3="2.93004"
                           zFract="0.68201689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45231"
                           xFract="0.86732626"
                           y3="0.77142"
                           yFract="0.17956119"
                           z3="0.96502"
                           zFract="0.2246249"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.06341"
                           xFract="0.58929761"
                           y3="3.7103"
                           yFract="0.86363574"
                           z3="0.95362"
                           zFract="0.22197135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.58476"
                           xFract="0.88274126"
                           y3="2.60773"
                           yFract="0.60699373"
                           z3="3.35407"
                           zFract="0.78071712"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.24546"
                           xFract="0.2613346"
                           y3="0.89764"
                           yFract="0.20894105"
                           z3="2.42705"
                           zFract="0.56493737"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43534"
                           xFract="0.98173478"
                           y3="3.64311"
                           yFract="0.84799612"
                           z3="0.33239"
                           zFract="0.07736945"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72115"
                           xFract="0.78223127"
                           y3="2.2152"
                           yFract="0.51562566"
                           z3="1.80519"
                           zFract="0.42018883"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.6917"
                           xFract="0.54603668"
                           y3="2.39821"
                           yFract="0.55822437"
                           z3="4.21509"
                           zFract="0.98113424"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O1/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.67048"
                           xFract="0.07803284"
                           y3="0.15062"
                           yFract="0.03505938"
                           z3="3.22879"
                           zFract="0.75155606"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28672"
                           xFract="0.38252013"
                           y3="2.43853"
                           yFract="0.56760953"
                           z3="1.14448"
                           zFract="0.26639728"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89006"
                           xFract="0.10358834"
                           y3="2.11257"
                           yFract="0.49173677"
                           z3="1.41167"
                           zFract="0.32859032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.70922"
                           xFract="0.43169217"
                           y3="4.05356"
                           yFract="0.94353537"
                           z3="3.15308"
                           zFract="0.73393326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.54695"
                           xFract="0.64557371"
                           y3="1.19707"
                           yFract="0.2786385"
                           z3="2.92217"
                           zFract="0.68018501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.45091"
                           xFract="0.86716332"
                           y3="0.76857"
                           yFract="0.1788978"
                           z3="0.96327"
                           zFract="0.22421756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.06934"
                           xFract="0.58998776"
                           y3="3.7109"
                           yFract="0.8637754"
                           z3="0.95785"
                           zFract="0.22295596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.58947"
                           xFract="0.88328943"
                           y3="2.60968"
                           yFract="0.60744762"
                           z3="3.35693"
                           zFract="0.78138283"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.25737"
                           xFract="0.26272072"
                           y3="0.88576"
                           yFract="0.20617578"
                           z3="2.43185"
                           zFract="0.56605465"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43532"
                           xFract="0.98173245"
                           y3="3.64501"
                           yFract="0.84843837"
                           z3="0.34449"
                           zFract="0.08018594"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71631"
                           xFract="0.78166797"
                           y3="2.21666"
                           yFract="0.5159655"
                           z3="1.80936"
                           zFract="0.42115946"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.69114"
                           xFract="0.54597151"
                           y3="2.41309"
                           yFract="0.56168794"
                           z3="4.19052"
                           zFract="0.97541515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.66237"
                           xFract="0.07708897"
                           y3="0.15135"
                           yFract="0.0352293"
                           z3="3.23314"
                           zFract="0.75256859"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.28314"
                           xFract="0.38210347"
                           y3="2.43654"
                           yFract="0.56714633"
                           z3="1.15158"
                           zFract="0.26804993"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89066"
                           xFract="0.10365817"
                           y3="2.11247"
                           yFract="0.4917135"
                           z3="1.41175"
                           zFract="0.32860894"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.70481"
                           xFract="0.43117892"
                           y3="4.05565"
                           yFract="0.94402185"
                           z3="3.14511"
                           zFract="0.73207811"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.55124"
                           xFract="0.64607299"
                           y3="1.19475"
                           yFract="0.27809848"
                           z3="2.91413"
                           zFract="0.67831356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.44941"
                           xFract="0.86698875"
                           y3="0.76562"
                           yFract="0.17821114"
                           z3="0.96155"
                           zFract="0.2238172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.07581"
                           xFract="0.59074076"
                           y3="3.71203"
                           yFract="0.86403843"
                           z3="0.96245"
                           zFract="0.22402669"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.59432"
                           xFract="0.88385389"
                           y3="2.6117"
                           yFract="0.60791781"
                           z3="3.35984"
                           zFract="0.78206018"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.26931"
                           xFract="0.26411034"
                           y3="0.87411"
                           yFract="0.20346404"
                           z3="2.43632"
                           zFract="0.56709512"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43567"
                           xFract="0.98177318"
                           y3="3.64631"
                           yFract="0.84874097"
                           z3="0.35715"
                           zFract="0.08313277"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71098"
                           xFract="0.78104765"
                           y3="2.21798"
                           yFract="0.51627275"
                           z3="1.81364"
                           zFract="0.42215571"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68973"
                           xFract="0.5458074"
                           y3="2.42761"
                           yFract="0.56506772"
                           z3="4.16396"
                           zFract="0.96923286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.65437"
                           xFract="0.0761579"
                           y3="0.15223"
                           yFract="0.03543413"
                           z3="3.23749"
                           zFract="0.75358113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27928"
                           xFract="0.38165423"
                           y3="2.43422"
                           yFract="0.56660631"
                           z3="1.15891"
                           zFract="0.26975611"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8913"
                           xFract="0.10373265"
                           y3="2.1124"
                           yFract="0.4916972"
                           z3="1.41189"
                           zFract="0.32864153"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.7002"
                           xFract="0.4306424"
                           y3="4.05768"
                           yFract="0.94449437"
                           z3="3.1370"
                           zFract="0.73019036"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.55559"
                           xFract="0.64657926"
                           y3="1.19233"
                           yFract="0.27753519"
                           z3="2.90594"
                           zFract="0.6764072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.44781"
                           xFract="0.86680253"
                           y3="0.76259"
                           yFract="0.17750586"
                           z3="0.95985"
                           zFract="0.22342149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.08278"
                           xFract="0.59155196"
                           y3="3.71366"
                           yFract="0.86441784"
                           z3="0.9674"
                           zFract="0.22517888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.59929"
                           xFract="0.88443231"
                           y3="2.61379"
                           yFract="0.6084043"
                           z3="3.36278"
                           zFract="0.78274452"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.28117"
                           xFract="0.26549065"
                           y3="0.86275"
                           yFract="0.20081981"
                           z3="2.44044"
                           zFract="0.56805412"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43641"
                           xFract="0.98185931"
                           y3="3.64696"
                           yFract="0.84889227"
                           z3="0.3703"
                           zFract="0.08619365"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.70521"
                           xFract="0.78037611"
                           y3="2.21916"
                           yFract="0.51654742"
                           z3="1.81796"
                           zFract="0.42316126"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.6874"
                           xFract="0.54553623"
                           y3="2.44189"
                           yFract="0.56839163"
                           z3="4.13559"
                           zFract="0.96262925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s1s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.64654"
                           xFract="0.07524662"
                           y3="0.15326"
                           yFract="0.03567388"
                           z3="3.24182"
                           zFract="0.75458901"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27519"
                           xFract="0.38117822"
                           y3="2.43156"
                           yFract="0.56598715"
                           z3="1.16643"
                           zFract="0.27150652"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89197"
                           xFract="0.10381063"
                           y3="2.11238"
                           yFract="0.49169255"
                           z3="1.41207"
                           zFract="0.32868343"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69541"
                           xFract="0.43008492"
                           y3="4.05963"
                           yFract="0.94494827"
                           z3="3.12876"
                           zFract="0.72827236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.55997"
                           xFract="0.64708902"
                           y3="1.18983"
                           yFract="0.27695327"
                           z3="2.89764"
                           zFract="0.67447523"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.4461"
                           xFract="0.86660352"
                           y3="0.75952"
                           yFract="0.17679126"
                           z3="0.95821"
                           zFract="0.22303975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09022"
                           xFract="0.59241785"
                           y3="3.71573"
                           yFract="0.86489966"
                           z3="0.97266"
                           zFract="0.22640324"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.60436"
                           xFract="0.88502238"
                           y3="2.61593"
                           yFract="0.60890242"
                           z3="3.36575"
                           zFract="0.78343584"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.29282"
                           xFract="0.26684652"
                           y3="0.85177"
                           yFract="0.19826403"
                           z3="2.44417"
                           zFract="0.56892234"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43759"
                           xFract="0.98199664"
                           y3="3.64689"
                           yFract="0.84887598"
                           z3="0.38385"
                           zFract="0.08934765"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6991"
                           xFract="0.77966501"
                           y3="2.22021"
                           yFract="0.51679182"
                           z3="1.82226"
                           zFract="0.42416216"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.68409"
                           xFract="0.545151"
                           y3="2.45607"
                           yFract="0.57169227"
                           z3="4.10569"
                           zFract="0.95566952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.63889"
                           xFract="0.07435628"
                           y3="0.15443"
                           yFract="0.03594622"
                           z3="3.24611"
                           zFract="0.75558758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.27093"
                           xFract="0.38068243"
                           y3="2.4286"
                           yFract="0.56529816"
                           z3="1.17409"
                           zFract="0.27328951"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89267"
                           xFract="0.1038921"
                           y3="2.1124"
                           yFract="0.4916972"
                           z3="1.4123"
                           zFract="0.32873696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.69049"
                           xFract="0.42951231"
                           y3="4.06147"
                           yFract="0.94537656"
                           z3="3.12047"
                           zFract="0.72634272"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.56435"
                           xFract="0.64759878"
                           y3="1.18723"
                           yFract="0.27634807"
                           z3="2.88928"
                           zFract="0.6725293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.44428"
                           xFract="0.8663917"
                           y3="0.75644"
                           yFract="0.17607434"
                           z3="0.95665"
                           zFract="0.22267664"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.09808"
                           xFract="0.59333263"
                           y3="3.7182"
                           yFract="0.8654746"
                           z3="0.97819"
                           zFract="0.22769044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.6095"
                           xFract="0.88562059"
                           y3="2.61813"
                           yFract="0.6094145"
                           z3="3.36874"
                           zFract="0.78413181"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.30413"
                           xFract="0.26816282"
                           y3="0.84126"
                           yFract="0.19581764"
                           z3="2.44746"
                           zFract="0.56968814"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.43923"
                           xFract="0.98218751"
                           y3="3.64607"
                           yFract="0.84868511"
                           z3="0.39768"
                           zFract="0.09256682"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.69273"
                           xFract="0.77892365"
                           y3="2.22112"
                           yFract="0.51700364"
                           z3="1.82647"
                           zFract="0.42514211"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67977"
                           xFract="0.54464822"
                           y3="2.47025"
                           yFract="0.57499291"
                           z3="4.07454"
                           zFract="0.94841882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.63148"
                           xFract="0.07349388"
                           y3="0.15575"
                           yFract="0.03625347"
                           z3="3.25035"
                           zFract="0.75657451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26654"
                           xFract="0.38017151"
                           y3="2.42535"
                           yFract="0.56454166"
                           z3="1.18183"
                           zFract="0.27509113"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89339"
                           xFract="0.1039759"
                           y3="2.11245"
                           yFract="0.49170884"
                           z3="1.41258"
                           zFract="0.32880214"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.68548"
                           xFract="0.42892923"
                           y3="4.06318"
                           yFract="0.94577459"
                           z3="3.11216"
                           zFract="0.72440843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5687"
                           xFract="0.64810505"
                           y3="1.18454"
                           yFract="0.27572193"
                           z3="2.8809"
                           zFract="0.67057871"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.44235"
                           xFract="0.86616708"
                           y3="0.75339"
                           yFract="0.1753644"
                           z3="0.95518"
                           zFract="0.22233447"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.10629"
                           xFract="0.59428813"
                           y3="3.72099"
                           yFract="0.86612402"
                           z3="0.98392"
                           zFract="0.2290242"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.61469"
                           xFract="0.88622462"
                           y3="2.62035"
                           yFract="0.60993125"
                           z3="3.37173"
                           zFract="0.78482778"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31494"
                           xFract="0.26942092"
                           y3="0.83134"
                           yFract="0.19350859"
                           z3="2.45029"
                           zFract="0.57034688"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.44135"
                           xFract="0.98243424"
                           y3="3.64447"
                           yFract="0.84831268"
                           z3="0.41165"
                           zFract="0.09581857"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.68621"
                           xFract="0.77816483"
                           y3="2.22193"
                           yFract="0.51719218"
                           z3="1.83051"
                           zFract="0.42608249"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.67445"
                           xFract="0.54402906"
                           y3="2.48455"
                           yFract="0.57832148"
                           z3="4.0425"
                           zFract="0.94096097"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;;s2s4;s5;s1s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.62435"
                           xFract="0.07266407"
                           y3="0.15721"
                           yFract="0.03659331"
                           z3="3.2545"
                           zFract="0.7575405"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.26209"
                           xFract="0.3796536"
                           y3="2.42185"
                           yFract="0.56372698"
                           z3="1.18961"
                           zFract="0.27690206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89412"
                           xFract="0.10406086"
                           y3="2.11253"
                           yFract="0.49172746"
                           z3="1.4129"
                           zFract="0.32887662"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.68044"
                           xFract="0.42834266"
                           y3="4.06473"
                           yFract="0.94613538"
                           z3="3.1039"
                           zFract="0.72248577"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57297"
                           xFract="0.64860201"
                           y3="1.18175"
                           yFract="0.27507251"
                           z3="2.87256"
                           zFract="0.66863744"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.44032"
                           xFract="0.86593082"
                           y3="0.75039"
                           yFract="0.1746661"
                           z3="0.95381"
                           zFract="0.22201558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.11477"
                           xFract="0.59527507"
                           y3="3.72405"
                           yFract="0.86683629"
                           z3="0.98979"
                           zFract="0.23039054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.61989"
                           xFract="0.88682981"
                           y3="2.62259"
                           yFract="0.61045265"
                           z3="3.37471"
                           zFract="0.78552143"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.3251"
                           xFract="0.27060338"
                           y3="0.82213"
                           yFract="0.19136481"
                           z3="2.45259"
                           zFract="0.57088224"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.44397"
                           xFract="0.98273917"
                           y3="3.64207"
                           yFract="0.84775404"
                           z3="0.42564"
                           zFract="0.09907498"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.67965"
                           xFract="0.77740135"
                           y3="2.22265"
                           yFract="0.51735978"
                           z3="1.83431"
                           zFract="0.426967"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.66816"
                           xFract="0.54329701"
                           y3="2.49905"
                           yFract="0.5816966"
                           z3="4.00993"
                           zFract="0.93337974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.61754"
                           xFract="0.07187149"
                           y3="0.15881"
                           yFract="0.03696574"
                           z3="3.25854"
                           zFract="0.75848088"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25761"
                           xFract="0.3791322"
                           y3="2.41812"
                           yFract="0.56285876"
                           z3="1.19735"
                           zFract="0.27870368"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89485"
                           xFract="0.10414582"
                           y3="2.11263"
                           yFract="0.49175074"
                           z3="1.41328"
                           zFract="0.32896507"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67541"
                           xFract="0.42775725"
                           y3="4.06608"
                           yFract="0.94644961"
                           z3="3.09574"
                           zFract="0.72058639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57713"
                           xFract="0.64908616"
                           y3="1.17887"
                           yFract="0.27440214"
                           z3="2.86432"
                           zFract="0.66671943"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.43818"
                           xFract="0.86568176"
                           y3="0.74748"
                           yFract="0.17398875"
                           z3="0.95257"
                           zFract="0.22172695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.12347"
                           xFract="0.5962876"
                           y3="3.7273"
                           yFract="0.86759278"
                           z3="0.99575"
                           zFract="0.23177783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.62506"
                           xFract="0.88743152"
                           y3="2.62482"
                           yFract="0.61097172"
                           z3="3.37765"
                           zFract="0.78620577"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.33444"
                           xFract="0.2716904"
                           y3="0.81375"
                           yFract="0.18941422"
                           z3="2.45432"
                           zFract="0.57128493"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.44709"
                           xFract="0.98310228"
                           y3="3.63888"
                           yFract="0.84701151"
                           z3="0.43952"
                           zFract="0.10230579"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.67315"
                           xFract="0.77664486"
                           y3="2.22331"
                           yFract="0.5175134"
                           z3="1.83779"
                           zFract="0.42777703"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.66096"
                           xFract="0.54245905"
                           y3="2.5138"
                           yFract="0.58512991"
                           z3="3.97722"
                           zFract="0.92576593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.61109"
                           xFract="0.07112082"
                           y3="0.16054"
                           yFract="0.03736843"
                           z3="3.26247"
                           zFract="0.75939565"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.25317"
                           xFract="0.37861546"
                           y3="2.4142"
                           yFract="0.56194631"
                           z3="1.20501"
                           zFract="0.28048667"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89558"
                           xFract="0.10423078"
                           y3="2.11276"
                           yFract="0.491781"
                           z3="1.41371"
                           zFract="0.32906516"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.67045"
                           xFract="0.42717998"
                           y3="4.06722"
                           yFract="0.94671497"
                           z3="3.08775"
                           zFract="0.71872659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58114"
                           xFract="0.64955286"
                           y3="1.17591"
                           yFract="0.27371315"
                           z3="2.85624"
                           zFract="0.66483868"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.43596"
                           xFract="0.86542339"
                           y3="0.74468"
                           yFract="0.173337"
                           z3="0.95146"
                           zFract="0.22146858"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1323"
                           xFract="0.59731527"
                           y3="3.73069"
                           yFract="0.86838186"
                           z3="1.00171"
                           zFract="0.23316512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.63016"
                           xFract="0.88802507"
                           y3="2.62703"
                           yFract="0.61148613"
                           z3="3.38053"
                           zFract="0.78687613"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.3428"
                           xFract="0.27266337"
                           y3="0.80632"
                           yFract="0.18768476"
                           z3="2.45544"
                           zFract="0.57154563"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.45071"
                           xFract="0.98352359"
                           y3="3.63493"
                           yFract="0.84609208"
                           z3="0.45315"
                           zFract="0.10547841"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.66684"
                           xFract="0.77591048"
                           y3="2.22396"
                           yFract="0.5176647"
                           z3="1.8409"
                           zFract="0.42850094"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.65292"
                           xFract="0.54152333"
                           y3="2.52884"
                           yFract="0.58863073"
                           z3="3.94472"
                           zFract="0.918201"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.60502"
                           xFract="0.07041437"
                           y3="0.16238"
                           yFract="0.03779672"
                           z3="3.26626"
                           zFract="0.76027784"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24881"
                           xFract="0.37810803"
                           y3="2.41012"
                           yFract="0.56099662"
                           z3="1.21254"
                           zFract="0.28223941"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89629"
                           xFract="0.10431341"
                           y3="2.11291"
                           yFract="0.49181591"
                           z3="1.41418"
                           zFract="0.32917456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66561"
                           xFract="0.42661669"
                           y3="4.06813"
                           yFract="0.94692679"
                           z3="3.07998"
                           zFract="0.71691799"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58496"
                           xFract="0.64999745"
                           y3="1.17287"
                           yFract="0.27300554"
                           z3="2.84838"
                           zFract="0.66300913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.43367"
                           xFract="0.86515687"
                           y3="0.74203"
                           yFract="0.17272016"
                           z3="0.95049"
                           zFract="0.22124279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.14119"
                           xFract="0.59834992"
                           y3="3.73415"
                           yFract="0.86918723"
                           z3="1.00763"
                           zFract="0.2345431"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.63517"
                           xFract="0.88860816"
                           y3="2.6292"
                           yFract="0.61199124"
                           z3="3.38335"
                           zFract="0.78753254"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.35006"
                           xFract="0.27350832"
                           y3="0.79995"
                           yFract="0.18620203"
                           z3="2.45592"
                           zFract="0.57165735"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.45481"
                           xFract="0.98400076"
                           y3="3.63027"
                           yFract="0.84500739"
                           z3="0.46641"
                           zFract="0.1085649"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.66081"
                           xFract="0.77520868"
                           y3="2.22463"
                           yFract="0.51782065"
                           z3="1.84357"
                           zFract="0.42912243"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.64414"
                           xFract="0.54050148"
                           y3="2.54419"
                           yFract="0.59220371"
                           z3="3.91277"
                           zFract="0.91076409"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.59934"
                           xFract="0.06975331"
                           y3="0.16433"
                           yFract="0.03825062"
                           z3="3.2699"
                           zFract="0.76112511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24456"
                           xFract="0.3776134"
                           y3="2.40591"
                           yFract="0.56001667"
                           z3="1.21989"
                           zFract="0.28395025"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89699"
                           xFract="0.10439488"
                           y3="2.11307"
                           yFract="0.49185316"
                           z3="1.4147"
                           zFract="0.3292956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.66093"
                           xFract="0.42607201"
                           y3="4.06879"
                           yFract="0.94708041"
                           z3="3.07246"
                           zFract="0.71516758"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58857"
                           xFract="0.65041759"
                           y3="1.16976"
                           yFract="0.27228163"
                           z3="2.84077"
                           zFract="0.66123777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.43132"
                           xFract="0.86488337"
                           y3="0.73952"
                           yFract="0.17213592"
                           z3="0.94966"
                           zFract="0.2210496"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.15007"
                           xFract="0.59938341"
                           y3="3.73764"
                           yFract="0.86999959"
                           z3="1.01344"
                           zFract="0.23589548"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64006"
                           xFract="0.88917727"
                           y3="2.63132"
                           yFract="0.6124847"
                           z3="3.38609"
                           zFract="0.78817032"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.35607"
                           xFract="0.27420778"
                           y3="0.79473"
                           yFract="0.18498699"
                           z3="2.45571"
                           zFract="0.57160847"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.45938"
                           xFract="0.98453264"
                           y3="3.62494"
                           yFract="0.84376674"
                           z3="0.47922"
                           zFract="0.11154665"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.65517"
                           xFract="0.77455228"
                           y3="2.22537"
                           yFract="0.5179929"
                           z3="1.84576"
                           zFract="0.42963219"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.63474"
                           xFract="0.53940747"
                           y3="2.55981"
                           yFract="0.59583953"
                           z3="3.88167"
                           zFract="0.90352503"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.59408"
                           xFract="0.06914114"
                           y3="0.16638"
                           yFract="0.03872779"
                           z3="3.27338"
                           zFract="0.76193514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.24044"
                           xFract="0.3771339"
                           y3="2.4016"
                           yFract="0.55901345"
                           z3="1.22704"
                           zFract="0.28561453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89765"
                           xFract="0.10447169"
                           y3="2.11324"
                           yFract="0.49189273"
                           z3="1.41526"
                           zFract="0.32942595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.65646"
                           xFract="0.42555178"
                           y3="4.06918"
                           yFract="0.94717119"
                           z3="3.06524"
                           zFract="0.713487"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59194"
                           xFract="0.6508098"
                           y3="1.16657"
                           yFract="0.27153911"
                           z3="2.83346"
                           zFract="0.65953624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.42893"
                           xFract="0.86460521"
                           y3="0.73717"
                           yFract="0.17158892"
                           z3="0.94897"
                           zFract="0.22088899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.1589"
                           xFract="0.60041107"
                           y3="3.7411"
                           yFract="0.87080496"
                           z3="1.01911"
                           zFract="0.23721527"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.6448"
                           xFract="0.88972893"
                           y3="2.63336"
                           yFract="0.61295955"
                           z3="3.38874"
                           zFract="0.78878715"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.36075"
                           xFract="0.27475246"
                           y3="0.79073"
                           yFract="0.18405592"
                           z3="2.45481"
                           zFract="0.57139898"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46438"
                           xFract="0.98511456"
                           y3="3.61902"
                           yFract="0.84238876"
                           z3="0.49148"
                           zFract="0.11440037"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6500"
                           xFract="0.77395058"
                           y3="2.22623"
                           yFract="0.51819308"
                           z3="1.84742"
                           zFract="0.43001858"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.62482"
                           xFract="0.53825295"
                           y3="2.57566"
                           yFract="0.59952889"
                           z3="3.85167"
                           zFract="0.89654202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.58923"
                           xFract="0.06857668"
                           y3="0.16852"
                           yFract="0.03922591"
                           z3="3.2767"
                           zFract="0.76270793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2365"
                           xFract="0.37667535"
                           y3="2.39721"
                           yFract="0.5579916"
                           z3="1.23396"
                           zFract="0.28722528"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89829"
                           xFract="0.10454618"
                           y3="2.11342"
                           yFract="0.49193463"
                           z3="1.41585"
                           zFract="0.32956329"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.65221"
                           xFract="0.42505715"
                           y3="4.06932"
                           yFract="0.94720378"
                           z3="3.05832"
                           zFract="0.71187625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59505"
                           xFract="0.65117176"
                           y3="1.16332"
                           yFract="0.27078261"
                           z3="2.82647"
                           zFract="0.6579092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.4265"
                           xFract="0.8643224"
                           y3="0.73498"
                           yFract="0.17107916"
                           z3="0.94843"
                           zFract="0.22076329"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.16763"
                           xFract="0.6014271"
                           y3="3.74451"
                           yFract="0.8715987"
                           z3="1.02459"
                           zFract="0.23849083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64937"
                           xFract="0.8902608"
                           y3="2.63533"
                           yFract="0.6134181"
                           z3="3.39129"
                           zFract="0.78938071"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.36401"
                           xFract="0.27513187"
                           y3="0.7880"
                           yFract="0.18342047"
                           z3="2.45321"
                           zFract="0.57102656"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.46978"
                           xFract="0.98574303"
                           y3="3.61259"
                           yFract="0.84089207"
                           z3="0.50313"
                           zFract="0.11711211"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64536"
                           xFract="0.77341056"
                           y3="2.22723"
                           yFract="0.51842585"
                           z3="1.84855"
                           zFract="0.43028161"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.6145"
                           xFract="0.53705187"
                           y3="2.59171"
                           yFract="0.6032648"
                           z3="3.82295"
                           zFract="0.88985695"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.58478"
                           xFract="0.06805877"
                           y3="0.17075"
                           yFract="0.03974498"
                           z3="3.27986"
                           zFract="0.76344347"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23273"
                           xFract="0.37623658"
                           y3="2.39277"
                           yFract="0.55695811"
                           z3="1.24063"
                           zFract="0.28877784"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.8989"
                           xFract="0.10461717"
                           y3="2.11359"
                           yFract="0.4919742"
                           z3="1.41649"
                           zFract="0.32971226"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.64821"
                           xFract="0.42459161"
                           y3="4.06921"
                           yFract="0.94717817"
                           z3="3.05172"
                           zFract="0.71033999"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.5979"
                           xFract="0.65150345"
                           y3="1.16001"
                           yFract="0.27001215"
                           z3="2.81982"
                           zFract="0.6563613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.42406"
                           xFract="0.86403843"
                           y3="0.73296"
                           yFract="0.17060897"
                           z3="0.94801"
                           zFract="0.22066553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.17622"
                           xFract="0.60242684"
                           y3="3.74783"
                           yFract="0.87237149"
                           z3="1.02988"
                           zFract="0.23972217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.65376"
                           xFract="0.89077173"
                           y3="2.63722"
                           yFract="0.61385803"
                           z3="3.39374"
                           zFract="0.78995099"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.36581"
                           xFract="0.27534136"
                           y3="0.78659"
                           yFract="0.18309227"
                           z3="2.45088"
                           zFract="0.57048421"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.47555"
                           xFract="0.98641456"
                           y3="3.60573"
                           yFract="0.83929528"
                           z3="0.51413"
                           zFract="0.11967254"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64131"
                           xFract="0.7729392"
                           y3="2.22843"
                           yFract="0.51870517"
                           z3="1.84912"
                           zFract="0.43041428"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.60389"
                           xFract="0.53581704"
                           y3="2.60789"
                           yFract="0.60703097"
                           z3="3.79566"
                           zFract="0.88350474"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO1O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.58074"
                           xFract="0.06758858"
                           y3="0.17305"
                           yFract="0.04028035"
                           z3="3.28288"
                           zFract="0.76414643"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22915"
                           xFract="0.37581993"
                           y3="2.38828"
                           yFract="0.55591299"
                           z3="1.24706"
                           zFract="0.29027453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89948"
                           xFract="0.10468467"
                           y3="2.11376"
                           yFract="0.49201377"
                           z3="1.41717"
                           zFract="0.32987054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.64445"
                           xFract="0.42415401"
                           y3="4.06886"
                           yFract="0.94709671"
                           z3="3.04543"
                           zFract="0.70887588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60048"
                           xFract="0.65180372"
                           y3="1.15664"
                           yFract="0.26922773"
                           z3="2.81351"
                           zFract="0.65489254"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.42161"
                           xFract="0.86375329"
                           y3="0.73108"
                           yFract="0.17017136"
                           z3="0.94773"
                           zFract="0.22060036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.18466"
                           xFract="0.60340911"
                           y3="3.75104"
                           yFract="0.87311867"
                           z3="1.03495"
                           zFract="0.2409023"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.65797"
                           xFract="0.8912617"
                           y3="2.63902"
                           yFract="0.61427701"
                           z3="3.39608"
                           zFract="0.79049566"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.36613"
                           xFract="0.2753786"
                           y3="0.7865"
                           yFract="0.18307132"
                           z3="2.44784"
                           zFract="0.5697766"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48164"
                           xFract="0.98712334"
                           y3="3.59851"
                           yFract="0.8376147"
                           z3="0.52446"
                           zFract="0.12207703"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63788"
                           xFract="0.77254001"
                           y3="2.22986"
                           yFract="0.51903803"
                           z3="1.84914"
                           zFract="0.43041894"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.59312"
                           xFract="0.53456359"
                           y3="2.62411"
                           yFract="0.61080645"
                           z3="3.76989"
                           zFract="0.87750633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.57707"
                           xFract="0.06716145"
                           y3="0.17543"
                           yFract="0.04083433"
                           z3="3.28575"
                           zFract="0.76481447"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22577"
                           xFract="0.37542655"
                           y3="2.38376"
                           yFract="0.55486088"
                           z3="1.25324"
                           zFract="0.29171303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90003"
                           xFract="0.10474868"
                           y3="2.11392"
                           yFract="0.49205101"
                           z3="1.41789"
                           zFract="0.33003813"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.64092"
                           xFract="0.42374318"
                           y3="4.06829"
                           yFract="0.94696403"
                           z3="3.03944"
                           zFract="0.70748161"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60278"
                           xFract="0.6520714"
                           y3="1.15321"
                           yFract="0.26842934"
                           z3="2.80756"
                           zFract="0.65350757"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.41916"
                           xFract="0.86346815"
                           y3="0.72935"
                           yFract="0.16976868"
                           z3="0.94756"
                           zFract="0.22056078"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.19293"
                           xFract="0.60437161"
                           y3="3.75414"
                           yFract="0.87384025"
                           z3="1.03978"
                           zFract="0.24202657"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.6620"
                           xFract="0.89173073"
                           y3="2.64072"
                           yFract="0.61467271"
                           z3="3.39831"
                           zFract="0.79101473"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.36496"
                           xFract="0.27524243"
                           y3="0.78772"
                           yFract="0.18335529"
                           z3="2.44411"
                           zFract="0.56890837"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.48802"
                           xFract="0.98786586"
                           y3="3.59102"
                           yFract="0.83587128"
                           z3="0.53409"
                           zFract="0.12431858"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63509"
                           xFract="0.7722153"
                           y3="2.23153"
                           yFract="0.51942675"
                           z3="1.84861"
                           zFract="0.43029557"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.58227"
                           xFract="0.53330083"
                           y3="2.6403"
                           yFract="0.61457495"
                           z3="3.7457"
                           zFract="0.87187569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.57377"
                           xFract="0.06677739"
                           y3="0.17788"
                           yFract="0.04140461"
                           z3="3.28849"
                           zFract="0.76545225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22257"
                           xFract="0.37505412"
                           y3="2.3792"
                           yFract="0.55379946"
                           z3="1.25919"
                           zFract="0.29309799"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90055"
                           xFract="0.1048092"
                           y3="2.11406"
                           yFract="0.4920836"
                           z3="1.41865"
                           zFract="0.33021503"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.63761"
                           xFract="0.42335795"
                           y3="4.06754"
                           yFract="0.94678945"
                           z3="3.03374"
                           zFract="0.70615483"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6048"
                           xFract="0.6523065"
                           y3="1.14973"
                           yFract="0.26761931"
                           z3="2.80195"
                           zFract="0.65220175"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.41673"
                           xFract="0.86318533"
                           y3="0.72775"
                           yFract="0.16939625"
                           z3="0.9475"
                           zFract="0.22054682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.20102"
                           xFract="0.60531315"
                           y3="3.7571"
                           yFract="0.87452924"
                           z3="1.04439"
                           zFract="0.24309962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.66584"
                           xFract="0.89217764"
                           y3="2.64233"
                           yFract="0.61504747"
                           z3="3.40044"
                           zFract="0.79151053"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.36233"
                           xFract="0.27493634"
                           y3="0.79023"
                           yFract="0.18393954"
                           z3="2.43968"
                           zFract="0.56787722"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.49467"
                           xFract="0.98863981"
                           y3="3.58333"
                           yFract="0.8340813"
                           z3="0.54302"
                           zFract="0.12639719"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63295"
                           xFract="0.77196624"
                           y3="2.23347"
                           yFract="0.51987831"
                           z3="1.84757"
                           zFract="0.43005349"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.57145"
                           xFract="0.53204156"
                           y3="2.65636"
                           yFract="0.61831319"
                           z3="3.72313"
                           zFract="0.86662214"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.57082"
                           xFract="0.06643406"
                           y3="0.18041"
                           yFract="0.04199351"
                           z3="3.2911"
                           zFract="0.76605977"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21957"
                           xFract="0.37470497"
                           y3="2.37462"
                           yFract="0.55273339"
                           z3="1.26491"
                           zFract="0.29442942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90105"
                           xFract="0.10486739"
                           y3="2.11418"
                           yFract="0.49211153"
                           z3="1.41946"
                           zFract="0.33040358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.63449"
                           xFract="0.42299483"
                           y3="4.06663"
                           yFract="0.94657764"
                           z3="3.02828"
                           zFract="0.70488393"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60657"
                           xFract="0.65251249"
                           y3="1.14619"
                           yFract="0.26679531"
                           z3="2.79667"
                           zFract="0.65097274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.41431"
                           xFract="0.86290369"
                           y3="0.72626"
                           yFract="0.16904943"
                           z3="0.94755"
                           zFract="0.22055846"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.20895"
                           xFract="0.60623607"
                           y3="3.75993"
                           yFract="0.87518797"
                           z3="1.04878"
                           zFract="0.24412147"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.66951"
                           xFract="0.89260477"
                           y3="2.64384"
                           yFract="0.61539895"
                           z3="3.40248"
                           zFract="0.79198537"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.35826"
                           xFract="0.27446266"
                           y3="0.79401"
                           yFract="0.1848194"
                           z3="2.4346"
                           zFract="0.56669476"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50154"
                           xFract="0.98943937"
                           y3="3.57551"
                           yFract="0.83226106"
                           z3="0.55126"
                           zFract="0.12831519"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63145"
                           xFract="0.77179166"
                           y3="2.23569"
                           yFract="0.52039506"
                           z3="1.84603"
                           zFract="0.42969503"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.56077"
                           xFract="0.53079858"
                           y3="2.67221"
                           yFract="0.62200255"
                           z3="3.70219"
                           zFract="0.861748"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56819"
                           xFract="0.06612797"
                           y3="0.18301"
                           yFract="0.04259871"
                           z3="3.29361"
                           zFract="0.76664402"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21676"
                           xFract="0.37437793"
                           y3="2.36999"
                           yFract="0.55165568"
                           z3="1.27042"
                           zFract="0.29571197"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90152"
                           xFract="0.10492209"
                           y3="2.11427"
                           yFract="0.49213248"
                           z3="1.42031"
                           zFract="0.33060143"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.63152"
                           xFract="0.42264917"
                           y3="4.06561"
                           yFract="0.94634021"
                           z3="3.02303"
                           zFract="0.7036619"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60807"
                           xFract="0.65268707"
                           y3="1.14259"
                           yFract="0.26595735"
                           z3="2.7917"
                           zFract="0.64981589"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.41192"
                           xFract="0.86262553"
                           y3="0.72487"
                           yFract="0.16872588"
                           z3="0.94769"
                           zFract="0.22059104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.21672"
                           xFract="0.60714037"
                           y3="3.76263"
                           yFract="0.87581644"
                           z3="1.05294"
                           zFract="0.24508978"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.6730"
                           xFract="0.89301094"
                           y3="2.64527"
                           yFract="0.6157318"
                           z3="3.40442"
                           zFract="0.79243694"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.35281"
                           xFract="0.27382837"
                           y3="0.7990"
                           yFract="0.18598091"
                           z3="2.42887"
                           zFract="0.565361"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.50862"
                           xFract="0.99026336"
                           y3="3.56762"
                           yFract="0.83042453"
                           z3="0.55881"
                           zFract="0.13007258"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63059"
                           xFract="0.77169157"
                           y3="2.23819"
                           yFract="0.52097698"
                           z3="1.84403"
                           zFract="0.4292295"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.5503"
                           xFract="0.52958005"
                           y3="2.68775"
                           yFract="0.62561975"
                           z3="3.68286"
                           zFract="0.85724861"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56588"
                           xFract="0.06585912"
                           y3="0.1857"
                           yFract="0.04322485"
                           z3="3.29602"
                           zFract="0.76720499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21412"
                           xFract="0.37407068"
                           y3="2.36533"
                           yFract="0.55057098"
                           z3="1.27575"
                           zFract="0.29695262"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90198"
                           xFract="0.10497563"
                           y3="2.11433"
                           yFract="0.49214644"
                           z3="1.42122"
                           zFract="0.33081325"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.62866"
                           xFract="0.42231632"
                           y3="4.06453"
                           yFract="0.94608882"
                           z3="3.01796"
                           zFract="0.70248177"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60933"
                           xFract="0.65283371"
                           y3="1.13894"
                           yFract="0.26510775"
                           z3="2.78704"
                           zFract="0.64873119"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.40956"
                           xFract="0.86235086"
                           y3="0.72356"
                           yFract="0.16842096"
                           z3="0.94791"
                           zFract="0.22064225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.22435"
                           xFract="0.60802838"
                           y3="3.76519"
                           yFract="0.87641232"
                           z3="1.0569"
                           zFract="0.24601154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.67633"
                           xFract="0.8933985"
                           y3="2.6466"
                           yFract="0.61604138"
                           z3="3.40627"
                           zFract="0.79286756"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.34603"
                           xFract="0.27303929"
                           y3="0.80515"
                           yFract="0.18741242"
                           z3="2.42254"
                           zFract="0.56388759"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.51589"
                           xFract="0.99110947"
                           y3="3.55971"
                           yFract="0.82858334"
                           z3="0.56569"
                           zFract="0.13167402"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63034"
                           xFract="0.77166248"
                           y3="2.24099"
                           yFract="0.52162872"
                           z3="1.84159"
                           zFract="0.42866155"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.54017"
                           xFract="0.52840108"
                           y3="2.70286"
                           yFract="0.62913686"
                           z3="3.66516"
                           zFract="0.85312863"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuOO0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56385"
                           xFract="0.06562286"
                           y3="0.18848"
                           yFract="0.04387194"
                           z3="3.29834"
                           zFract="0.76774501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21166"
                           xFract="0.37378438"
                           y3="2.36061"
                           yFract="0.54947232"
                           z3="1.2809"
                           zFract="0.29815137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90243"
                           xFract="0.105028"
                           y3="2.11434"
                           yFract="0.49214877"
                           z3="1.42218"
                           zFract="0.3310367"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.62584"
                           xFract="0.42198811"
                           y3="4.06343"
                           yFract="0.94583278"
                           z3="3.01303"
                           zFract="0.70133423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61035"
                           xFract="0.65295242"
                           y3="1.13523"
                           yFract="0.26424418"
                           z3="2.78264"
                           zFract="0.64770702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.40722"
                           xFract="0.86207853"
                           y3="0.72233"
                           yFract="0.16813465"
                           z3="0.94822"
                           zFract="0.22071441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23184"
                           xFract="0.60890009"
                           y3="3.76761"
                           yFract="0.87697562"
                           z3="1.06066"
                           zFract="0.24688674"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.67951"
                           xFract="0.8937686"
                           y3="2.64785"
                           yFract="0.61633234"
                           z3="3.40804"
                           zFract="0.79327956"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.33798"
                           xFract="0.2721024"
                           y3="0.81241"
                           yFract="0.18910231"
                           z3="2.41562"
                           zFract="0.56227684"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.52332"
                           xFract="0.9919742"
                           y3="3.55184"
                           yFract="0.82675146"
                           z3="0.5719"
                           zFract="0.1331195"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63068"
                           xFract="0.77170205"
                           y3="2.24407"
                           yFract="0.52234565"
                           z3="1.83875"
                           zFract="0.42800049"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.53045"
                           xFract="0.52726983"
                           y3="2.71743"
                           yFract="0.63252828"
                           z3="3.64907"
                           zFract="0.84938341"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56211"
                           xFract="0.06542035"
                           y3="0.19135"
                           yFract="0.04453998"
                           z3="3.3006"
                           zFract="0.76827106"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20936"
                           xFract="0.3735167"
                           y3="2.35583"
                           yFract="0.5483597"
                           z3="1.2859"
                           zFract="0.2993152"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90287"
                           xFract="0.10507921"
                           y3="2.11431"
                           yFract="0.49214179"
                           z3="1.42321"
                           zFract="0.33127645"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.62303"
                           xFract="0.42166108"
                           y3="4.06238"
                           yFract="0.94558838"
                           z3="3.00817"
                           zFract="0.70020298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61116"
                           xFract="0.6530467"
                           y3="1.13147"
                           yFract="0.26336898"
                           z3="2.77851"
                           zFract="0.64674569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.40492"
                           xFract="0.86181084"
                           y3="0.72115"
                           yFract="0.16785999"
                           z3="0.9486"
                           zFract="0.22080286"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.23924"
                           xFract="0.60976133"
                           y3="3.7699"
                           yFract="0.87750866"
                           z3="1.06423"
                           zFract="0.24771772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.68255"
                           xFract="0.89412241"
                           y3="2.64901"
                           yFract="0.61660235"
                           z3="3.40973"
                           zFract="0.79367293"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.32872"
                           xFract="0.27102469"
                           y3="0.82071"
                           yFract="0.19103428"
                           z3="2.40814"
                           zFract="0.56053574"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53091"
                           xFract="0.99285755"
                           y3="3.54406"
                           yFract="0.82494054"
                           z3="0.57744"
                           zFract="0.13440903"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63157"
                           xFract="0.77180563"
                           y3="2.24742"
                           yFract="0.52312542"
                           z3="1.83555"
                           zFract="0.42725563"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.52125"
                           xFract="0.52619911"
                           y3="2.73135"
                           yFract="0.63576839"
                           z3="3.63457"
                           zFract="0.84600829"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56062"
                           xFract="0.06524694"
                           y3="0.19433"
                           yFract="0.04523363"
                           z3="3.3028"
                           zFract="0.76878315"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20722"
                           xFract="0.37326763"
                           y3="2.35098"
                           yFract="0.54723078"
                           z3="1.29077"
                           zFract="0.30044878"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90331"
                           xFract="0.10513042"
                           y3="2.11422"
                           yFract="0.49212084"
                           z3="1.42431"
                           zFract="0.3315325"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.62016"
                           xFract="0.42132706"
                           y3="4.06142"
                           yFract="0.94536492"
                           z3="3.00336"
                           zFract="0.69908337"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61175"
                           xFract="0.65311536"
                           y3="1.12764"
                           yFract="0.26247748"
                           z3="2.77461"
                           zFract="0.6458379"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.40265"
                           xFract="0.86154665"
                           y3="0.7200"
                           yFract="0.16759231"
                           z3="0.94905"
                           zFract="0.22090761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.24655"
                           xFract="0.61061209"
                           y3="3.77207"
                           yFract="0.87801376"
                           z3="1.06762"
                           zFract="0.2485068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.68545"
                           xFract="0.89445992"
                           y3="2.6501"
                           yFract="0.61685607"
                           z3="3.41136"
                           zFract="0.79405234"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.31831"
                           xFract="0.26981314"
                           y3="0.83002"
                           yFract="0.19320134"
                           z3="2.40014"
                           zFract="0.55867361"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.53863"
                           xFract="0.99375603"
                           y3="3.53642"
                           yFract="0.8231622"
                           z3="0.58232"
                           zFract="0.13554493"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6330"
                           xFract="0.77197206"
                           y3="2.25104"
                           yFract="0.52396803"
                           z3="1.83203"
                           zFract="0.42643629"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.51266"
                           xFract="0.52519937"
                           y3="2.74449"
                           yFract="0.63882695"
                           z3="3.62167"
                           zFract="0.84300559"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55938"
                           xFract="0.06510263"
                           y3="0.19743"
                           yFract="0.04595521"
                           z3="3.30495"
                           zFract="0.7692836"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20524"
                           xFract="0.3730372"
                           y3="2.34604"
                           yFract="0.54608091"
                           z3="1.29553"
                           zFract="0.30155675"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90376"
                           xFract="0.10518279"
                           y3="2.11408"
                           yFract="0.49208825"
                           z3="1.42548"
                           zFract="0.33180483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.61716"
                           xFract="0.42097791"
                           y3="4.06061"
                           yFract="0.94517638"
                           z3="2.99853"
                           zFract="0.69795911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61215"
                           xFract="0.65316192"
                           y3="1.12375"
                           yFract="0.26157202"
                           z3="2.77092"
                           zFract="0.64497899"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.40041"
                           xFract="0.86128595"
                           y3="0.71889"
                           yFract="0.16733393"
                           z3="0.94956"
                           zFract="0.22102632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.2538"
                           xFract="0.61145587"
                           y3="3.7741"
                           yFract="0.87848628"
                           z3="1.07085"
                           zFract="0.24925864"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.68823"
                           xFract="0.89478347"
                           y3="2.65111"
                           yFract="0.61709116"
                           z3="3.41293"
                           zFract="0.79441779"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.30681"
                           xFract="0.26847473"
                           y3="0.84026"
                           yFract="0.19558488"
                           z3="2.39163"
                           zFract="0.55669276"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.54649"
                           xFract="0.99467081"
                           y3="3.52895"
                           yFract="0.82142343"
                           z3="0.58654"
                           zFract="0.13652721"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63491"
                           xFract="0.77219435"
                           y3="2.25491"
                           yFract="0.52486884"
                           z3="1.82823"
                           zFract="0.42555178"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.50478"
                           xFract="0.52428227"
                           y3="2.75674"
                           yFract="0.64167835"
                           z3="3.61036"
                           zFract="0.84037299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55838"
                           xFract="0.06498624"
                           y3="0.20065"
                           yFract="0.04670472"
                           z3="3.30708"
                           zFract="0.76977939"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.2034"
                           xFract="0.37282305"
                           y3="2.34099"
                           yFract="0.54490543"
                           z3="1.30019"
                           zFract="0.30264144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90422"
                           xFract="0.10523633"
                           y3="2.11386"
                           yFract="0.49203704"
                           z3="1.42674"
                           zFract="0.33209812"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.61398"
                           xFract="0.42060781"
                           y3="4.06002"
                           yFract="0.94503905"
                           z3="2.99364"
                           zFract="0.69682087"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61236"
                           xFract="0.65318636"
                           y3="1.1198"
                           yFract="0.26065259"
                           z3="2.76743"
                           zFract="0.64416663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.39821"
                           xFract="0.86102991"
                           y3="0.71779"
                           yFract="0.16707789"
                           z3="0.95014"
                           zFract="0.22116132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26101"
                           xFract="0.612295"
                           y3="3.77602"
                           yFract="0.87893319"
                           z3="1.07393"
                           zFract="0.24997556"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.6909"
                           xFract="0.89509421"
                           y3="2.65205"
                           yFract="0.61730996"
                           z3="3.41443"
                           zFract="0.79476694"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.29426"
                           xFract="0.26701411"
                           y3="0.85138"
                           yFract="0.19817325"
                           z3="2.38264"
                           zFract="0.55460018"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.55448"
                           xFract="0.99560071"
                           y3="3.52171"
                           yFract="0.81973819"
                           z3="0.5901"
                           zFract="0.13735586"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.63728"
                           xFract="0.77247018"
                           y3="2.25902"
                           yFract="0.52582551"
                           z3="1.82419"
                           zFract="0.4246114"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.49771"
                           xFract="0.52345944"
                           y3="2.76796"
                           yFract="0.64429"
                           z3="3.60066"
                           zFract="0.83811515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O3O/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55761"
                           xFract="0.06489663"
                           y3="0.20401"
                           yFract="0.04748681"
                           z3="3.30918"
                           zFract="0.7702682"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20171"
                           xFract="0.37262636"
                           y3="2.33581"
                           yFract="0.5436997"
                           z3="1.30479"
                           zFract="0.30371217"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.9047"
                           xFract="0.10529219"
                           y3="2.11356"
                           yFract="0.49196721"
                           z3="1.42809"
                           zFract="0.33241236"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.61055"
                           xFract="0.42020861"
                           y3="4.0597"
                           yFract="0.94496456"
                           z3="2.98864"
                           zFract="0.69565704"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.6124"
                           xFract="0.65319101"
                           y3="1.11578"
                           yFract="0.25971686"
                           z3="2.76411"
                           zFract="0.64339384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.39603"
                           xFract="0.86077619"
                           y3="0.7167"
                           yFract="0.16682417"
                           z3="0.95077"
                           zFract="0.22130797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.26822"
                           xFract="0.61313412"
                           y3="3.77781"
                           yFract="0.87934984"
                           z3="1.07687"
                           zFract="0.2506599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.69347"
                           xFract="0.89539332"
                           y3="2.65292"
                           yFract="0.61751247"
                           z3="3.41589"
                           zFract="0.79510678"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.28069"
                           xFract="0.26543479"
                           y3="0.86333"
                           yFract="0.20095481"
                           z3="2.37319"
                           zFract="0.55240053"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.56259"
                           xFract="0.99654458"
                           y3="3.51473"
                           yFract="0.81811348"
                           z3="0.59298"
                           zFract="0.13802623"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64007"
                           xFract="0.77279489"
                           y3="2.26334"
                           yFract="0.52683107"
                           z3="1.81995"
                           zFract="0.42362447"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.49155"
                           xFract="0.52274251"
                           y3="2.77806"
                           yFract="0.64664095"
                           z3="3.59259"
                           zFract="0.83623672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O4O/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s7s8;s4s5;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55706"
                           xFract="0.06483262"
                           y3="0.20752"
                           yFract="0.04830383"
                           z3="3.31128"
                           zFract="0.77075701"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20016"
                           xFract="0.37244597"
                           y3="2.3305"
                           yFract="0.54246371"
                           z3="1.30932"
                           zFract="0.30476661"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90519"
                           xFract="0.10534922"
                           y3="2.11318"
                           yFract="0.49187876"
                           z3="1.42955"
                           zFract="0.3327522"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.60681"
                           xFract="0.41977334"
                           y3="4.0597"
                           yFract="0.94496456"
                           z3="2.98348"
                           zFract="0.69445596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61228"
                           xFract="0.65317704"
                           y3="1.1117"
                           yFract="0.25876718"
                           z3="2.76094"
                           zFract="0.64265597"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.39389"
                           xFract="0.86052713"
                           y3="0.71559"
                           yFract="0.1665658"
                           z3="0.95145"
                           zFract="0.22146625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.27544"
                           xFract="0.61397441"
                           y3="3.77948"
                           yFract="0.87973857"
                           z3="1.07967"
                           zFract="0.25131165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.69594"
                           xFract="0.89568078"
                           y3="2.65372"
                           yFract="0.61769868"
                           z3="3.4173"
                           zFract="0.79543498"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.26615"
                           xFract="0.26374257"
                           y3="0.87608"
                           yFract="0.20392259"
                           z3="2.3633"
                           zFract="0.55009847"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57083"
                           xFract="0.99750358"
                           y3="3.50806"
                           yFract="0.81656092"
                           z3="0.59517"
                           zFract="0.13853599"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.64326"
                           xFract="0.77316615"
                           y3="2.26786"
                           yFract="0.52788318"
                           z3="1.81556"
                           zFract="0.42260262"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.48638"
                           xFract="0.52214081"
                           y3="2.78692"
                           yFract="0.64870326"
                           z3="3.58618"
                           zFract="0.83474469"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O4O1/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55673"
                           xFract="0.06479421"
                           y3="0.21121"
                           yFract="0.04916274"
                           z3="3.31338"
                           zFract="0.77124582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19876"
                           xFract="0.37228303"
                           y3="2.32502"
                           yFract="0.54118814"
                           z3="1.31382"
                           zFract="0.30581406"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90571"
                           xFract="0.10540974"
                           y3="2.11271"
                           yFract="0.49176936"
                           z3="1.43111"
                           zFract="0.33311531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.6027"
                           xFract="0.419295"
                           y3="4.06007"
                           yFract="0.94505068"
                           z3="2.97811"
                           zFract="0.693206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61201"
                           xFract="0.65314562"
                           y3="1.10755"
                           yFract="0.25780119"
                           z3="2.7579"
                           zFract="0.64194836"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.39177"
                           xFract="0.8602804"
                           y3="0.71446"
                           yFract="0.16630278"
                           z3="0.9522"
                           zFract="0.22164082"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.28271"
                           xFract="0.61482052"
                           y3="3.78103"
                           yFract="0.88009935"
                           z3="1.08235"
                           zFract="0.25193546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.69832"
                           xFract="0.89595778"
                           y3="2.65446"
                           yFract="0.61787093"
                           z3="3.41867"
                           zFract="0.79575387"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.25065"
                           xFract="0.26193863"
                           y3="0.88956"
                           yFract="0.20706029"
                           z3="2.35298"
                           zFract="0.54769631"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.57918"
                           xFract="0.99847539"
                           y3="3.50172"
                           yFract="0.81508518"
                           z3="0.59666"
                           zFract="0.13888281"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.6468"
                           xFract="0.77357815"
                           y3="2.27255"
                           yFract="0.52897485"
                           z3="1.81104"
                           zFract="0.42155051"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.48226"
                           xFract="0.52166131"
                           y3="2.79447"
                           yFract="0.65046065"
                           z3="3.58143"
                           zFract="0.83363904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O4O1/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55661"
                           xFract="0.06478025"
                           y3="0.21508"
                           yFract="0.05006355"
                           z3="3.3155"
                           zFract="0.77173929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19751"
                           xFract="0.37213755"
                           y3="2.31937"
                           yFract="0.53987301"
                           z3="1.31829"
                           zFract="0.30685453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90626"
                           xFract="0.10547375"
                           y3="2.11214"
                           yFract="0.49163668"
                           z3="1.4328"
                           zFract="0.33350869"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59817"
                           xFract="0.41876778"
                           y3="4.06085"
                           yFract="0.94523224"
                           z3="2.97249"
                           zFract="0.69189785"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61159"
                           xFract="0.65309674"
                           y3="1.10334"
                           yFract="0.25682124"
                           z3="2.75499"
                           zFract="0.64127101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.38969"
                           xFract="0.86003832"
                           y3="0.7133"
                           yFract="0.16603277"
                           z3="0.9530"
                           zFract="0.22182704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.29004"
                           xFract="0.61567361"
                           y3="3.78245"
                           yFract="0.88042988"
                           z3="1.08491"
                           zFract="0.25253134"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.70063"
                           xFract="0.89622662"
                           y3="2.65513"
                           yFract="0.61802689"
                           z3="3.42001"
                           zFract="0.79606578"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.23421"
                           xFract="0.26002528"
                           y3="0.90374"
                           yFract="0.21036093"
                           z3="2.34228"
                           zFract="0.5452057"/>
                     <atom elementType="O"
                           id="a10"
                           x3="8.58766"
                           xFract="0.99946232"
                           y3="3.49577"
                           yFract="0.81370021"
                           z3="0.59742"
                           zFract="0.13905972"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.65066"
                           xFract="0.77402739"
                           y3="2.27741"
                           yFract="0.5301061"
                           z3="1.80643"
                           zFract="0.42047746"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.47926"
                           xFract="0.52131216"
                           y3="2.80064"
                           yFract="0.65189683"
                           z3="3.57838"
                           zFract="0.8329291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O0O4O1/rB:;s2;s2;;s5;s2s4;s5;s1s2s3;;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55671"
                           xFract="0.06479188"
                           y3="0.21915"
                           yFract="0.05101091"
                           z3="3.31765"
                           zFract="0.77223974"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1964"
                           xFract="0.37200836"
                           y3="2.31352"
                           yFract="0.53851132"
                           z3="1.32274"
                           zFract="0.30789034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90684"
                           xFract="0.10554125"
                           y3="2.11146"
                           yFract="0.4914784"
                           z3="1.43461"
                           zFract="0.33393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.59316"
                           xFract="0.4181847"
                           y3="4.06209"
                           yFract="0.94552087"
                           z3="2.96659"
                           zFract="0.69052452"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61104"
                           xFract="0.65303273"
                           y3="1.09905"
                           yFract="0.25582267"
                           z3="2.75218"
                           zFract="0.64061693"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.38763"
                           xFract="0.85979857"
                           y3="0.71211"
                           yFract="0.16575577"
                           z3="0.95385"
                           zFract="0.22202489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.29748"
                           xFract="0.6165395"
                           y3="3.78374"
                           yFract="0.88073015"
                           z3="1.08736"
                           zFract="0.25310162"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.70287"
                           xFract="0.89648732"
                           y3="2.65574"
                           yFract="0.61816887"
                           z3="3.42131"
                           zFract="0.79636838"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.21685"
                           xFract="0.25800486"
                           y3="0.91856"
                           yFract="0.21381054"
                           z3="2.33121"
                           zFract="0.54262897"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.00399"
                           xFract="0.00046437"
                           y3="3.49025"
                           yFract="0.81241534"
                           z3="0.59743"
                           zFract="0.13906204"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.65483"
                           xFract="0.77451271"
                           y3="2.28239"
                           yFract="0.53126528"
                           z3="1.80177"
                           zFract="0.41939276"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.47739"
                           xFract="0.52109452"
                           y3="2.80541"
                           yFract="0.65300713"
                           z3="3.57704"
                           zFract="0.8326172"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55701"
                           xFract="0.0648268"
                           y3="0.22344"
                           yFract="0.05200948"
                           z3="3.31984"
                           zFract="0.7727495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19546"
                           xFract="0.37189896"
                           y3="2.30745"
                           yFract="0.53709842"
                           z3="1.32718"
                           zFract="0.30892383"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90744"
                           xFract="0.10561108"
                           y3="2.11069"
                           yFract="0.49129917"
                           z3="1.43655"
                           zFract="0.33438156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58765"
                           xFract="0.41754343"
                           y3="4.0638"
                           yFract="0.9459189"
                           z3="2.96036"
                           zFract="0.68907439"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.61035"
                           xFract="0.65295242"
                           y3="1.09469"
                           yFract="0.25480781"
                           z3="2.74947"
                           zFract="0.63998613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.38561"
                           xFract="0.85956348"
                           y3="0.71086"
                           yFract="0.16546481"
                           z3="0.95476"
                           zFract="0.22223671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.30503"
                           xFract="0.6174182"
                           y3="3.7849"
                           yFract="0.88100016"
                           z3="1.0897"
                           zFract="0.2536463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.70505"
                           xFract="0.89674104"
                           y3="2.6563"
                           yFract="0.61829922"
                           z3="3.42257"
                           zFract="0.79666166"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.19858"
                           xFract="0.25587854"
                           y3="0.93395"
                           yFract="0.21739282"
                           z3="2.3198"
                           zFract="0.5399731"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.01271"
                           xFract="0.00147923"
                           y3="3.4852"
                           yFract="0.81123987"
                           z3="0.59664"
                           zFract="0.13887816"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.65927"
                           xFract="0.77502945"
                           y3="2.28749"
                           yFract="0.53245239"
                           z3="1.7971"
                           zFract="0.41830574"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.47669"
                           xFract="0.52101305"
                           y3="2.80878"
                           yFract="0.65379155"
                           z3="3.57744"
                           zFract="0.8327103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55753"
                           xFract="0.06488732"
                           y3="0.22797"
                           yFract="0.05306391"
                           z3="3.32207"
                           zFract="0.77326857"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19469"
                           xFract="0.37180935"
                           y3="2.30115"
                           yFract="0.53563199"
                           z3="1.33163"
                           zFract="0.30995964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90806"
                           xFract="0.10568324"
                           y3="2.1098"
                           yFract="0.49109201"
                           z3="1.43862"
                           zFract="0.33486339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.58159"
                           xFract="0.41683814"
                           y3="4.0660"
                           yFract="0.94643099"
                           z3="2.95378"
                           zFract="0.68754278"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60955"
                           xFract="0.65285932"
                           y3="1.09027"
                           yFract="0.25377898"
                           z3="2.74684"
                           zFract="0.63937396"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.38361"
                           xFract="0.85933071"
                           y3="0.70956"
                           yFract="0.16516222"
                           z3="0.95572"
                           zFract="0.22246016"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.31272"
                           xFract="0.61831319"
                           y3="3.78592"
                           yFract="0.88123759"
                           z3="1.09192"
                           zFract="0.25416304"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.70716"
                           xFract="0.89698661"
                           y3="2.6568"
                           yFract="0.61841561"
                           z3="3.42381"
                           zFract="0.79695029"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.17942"
                           xFract="0.25364863"
                           y3="0.94985"
                           yFract="0.22109382"
                           z3="2.3081"
                           zFract="0.53724972"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.02155"
                           xFract="0.00250807"
                           y3="3.48067"
                           yFract="0.81018543"
                           z3="0.59503"
                           zFract="0.1385034"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.66394"
                           xFract="0.77557296"
                           y3="2.29266"
                           yFract="0.5336558"
                           z3="1.79246"
                           zFract="0.4172257"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.47714"
                           xFract="0.52106543"
                           y3="2.81077"
                           yFract="0.65425476"
                           z3="3.57957"
                           zFract="0.8332061"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55826"
                           xFract="0.06497228"
                           y3="0.23275"
                           yFract="0.05417654"
                           z3="3.32437"
                           zFract="0.77380393"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1941"
                           xFract="0.37174068"
                           y3="2.2946"
                           yFract="0.53410737"
                           z3="1.33608"
                           zFract="0.31099546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90868"
                           xFract="0.1057554"
                           y3="2.10882"
                           yFract="0.4908639"
                           z3="1.44083"
                           zFract="0.33537781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.57495"
                           xFract="0.41606536"
                           y3="4.0687"
                           yFract="0.94705946"
                           z3="2.94683"
                           zFract="0.68592505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60862"
                           xFract="0.65275108"
                           y3="1.08578"
                           yFract="0.25273385"
                           z3="2.74429"
                           zFract="0.6387804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.38166"
                           xFract="0.85910376"
                           y3="0.70819"
                           yFract="0.16484333"
                           z3="0.95674"
                           zFract="0.22269759"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32056"
                           xFract="0.61922564"
                           y3="3.78678"
                           yFract="0.88143777"
                           z3="1.09404"
                           zFract="0.25465651"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.70922"
                           xFract="0.89722636"
                           y3="2.65723"
                           yFract="0.6185157"
                           z3="3.42502"
                           zFract="0.79723194"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.15943"
                           xFract="0.25132212"
                           y3="0.96615"
                           yFract="0.22488793"
                           z3="2.29618"
                           zFract="0.53447514"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0305"
                           xFract="0.0035497"
                           y3="3.4767"
                           yFract="0.80926135"
                           z3="0.59256"
                           zFract="0.13792847"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.66884"
                           xFract="0.77614324"
                           y3="2.29789"
                           yFract="0.53487317"
                           z3="1.78788"
                           zFract="0.41615963"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.47869"
                           xFract="0.52124582"
                           y3="2.81147"
                           yFract="0.65441769"
                           z3="3.58345"
                           zFract="0.83410923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.55922"
                           xFract="0.06508401"
                           y3="0.2378"
                           yFract="0.05535201"
                           z3="3.32673"
                           zFract="0.77435326"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19371"
                           xFract="0.37169529"
                           y3="2.28779"
                           yFract="0.53252222"
                           z3="1.34054"
                           zFract="0.3120336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90929"
                           xFract="0.10582639"
                           y3="2.10776"
                           yFract="0.49061716"
                           z3="1.44317"
                           zFract="0.33592248"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.56773"
                           xFract="0.41522507"
                           y3="4.07189"
                           yFract="0.94780199"
                           z3="2.9395"
                           zFract="0.68421886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60757"
                           xFract="0.65262888"
                           y3="1.08124"
                           yFract="0.25167709"
                           z3="2.7418"
                           zFract="0.63820081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.37975"
                           xFract="0.85888147"
                           y3="0.70675"
                           yFract="0.16450814"
                           z3="0.95782"
                           zFract="0.22294898"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.32858"
                           xFract="0.62015903"
                           y3="3.78748"
                           yFract="0.8816007"
                           z3="1.09604"
                           zFract="0.25512204"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.71122"
                           xFract="0.89745912"
                           y3="2.65761"
                           yFract="0.61860415"
                           z3="3.42619"
                           zFract="0.79750428"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.13867"
                           xFract="0.248906"
                           y3="0.98274"
                           yFract="0.22874953"
                           z3="2.2841"
                           zFract="0.53166331"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.03956"
                           xFract="0.00460413"
                           y3="3.47336"
                           yFract="0.8084839"
                           z3="0.58919"
                           zFract="0.13714404"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.67392"
                           xFract="0.77673447"
                           y3="2.30314"
                           yFract="0.5360952"
                           z3="1.78342"
                           zFract="0.41512149"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.48128"
                           xFract="0.52154725"
                           y3="2.81096"
                           yFract="0.65429898"
                           z3="3.58906"
                           zFract="0.83541506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56039"
                           xFract="0.06522018"
                           y3="0.24313"
                           yFract="0.05659266"
                           z3="3.32916"
                           zFract="0.77491889"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19354"
                           xFract="0.37167551"
                           y3="2.28072"
                           yFract="0.53087656"
                           z3="1.3450"
                           zFract="0.31307174"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90987"
                           xFract="0.1058939"
                           y3="2.10663"
                           yFract="0.49035414"
                           z3="1.44563"
                           zFract="0.33649509"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55992"
                           xFract="0.41431611"
                           y3="4.07556"
                           yFract="0.94865625"
                           z3="2.93178"
                           zFract="0.6824219"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60642"
                           xFract="0.65249504"
                           y3="1.07666"
                           yFract="0.25061102"
                           z3="2.73939"
                           zFract="0.63763984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.37788"
                           xFract="0.85866383"
                           y3="0.70524"
                           yFract="0.16415666"
                           z3="0.95896"
                           zFract="0.22321433"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.33677"
                           xFract="0.62111221"
                           y3="3.7880"
                           yFract="0.88172174"
                           z3="1.09792"
                           zFract="0.25555964"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.71317"
                           xFract="0.89768607"
                           y3="2.65794"
                           yFract="0.61868096"
                           z3="3.42734"
                           zFract="0.79777196"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.11722"
                           xFract="0.24640957"
                           y3="0.99947"
                           yFract="0.23264372"
                           z3="2.27199"
                           zFract="0.5288445"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.04871"
                           xFract="0.00566904"
                           y3="3.47069"
                           yFract="0.80786242"
                           z3="0.5849"
                           zFract="0.13614547"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.67915"
                           xFract="0.77734316"
                           y3="2.30838"
                           yFract="0.5373149"
                           z3="1.77911"
                           zFract="0.41411826"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.48483"
                           xFract="0.52196042"
                           y3="2.80938"
                           yFract="0.65393121"
                           z3="3.59637"
                           zFract="0.83711658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56178"
                           xFract="0.06538195"
                           y3="0.24875"
                           yFract="0.05790081"
                           z3="3.33168"
                           zFract="0.77550546"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.1936"
                           xFract="0.37168249"
                           y3="2.27337"
                           yFract="0.52916572"
                           z3="1.34946"
                           zFract="0.31410988"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91037"
                           xFract="0.10595209"
                           y3="2.10546"
                           yFract="0.4900818"
                           z3="1.44818"
                           zFract="0.33708865"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.55153"
                           xFract="0.41333965"
                           y3="4.07968"
                           yFract="0.94961525"
                           z3="2.92368"
                           zFract="0.68053649"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60516"
                           xFract="0.65234839"
                           y3="1.07205"
                           yFract="0.24953796"
                           z3="2.73705"
                           zFract="0.63709517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.37607"
                           xFract="0.85845318"
                           y3="0.70365"
                           yFract="0.16378656"
                           z3="0.96015"
                           zFract="0.22349132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.34514"
                           xFract="0.62208634"
                           y3="3.78833"
                           yFract="0.88179855"
                           z3="1.09967"
                           zFract="0.25596699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.71506"
                           xFract="0.89790604"
                           y3="2.6582"
                           yFract="0.61874148"
                           z3="3.42844"
                           zFract="0.79802801"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.09523"
                           xFract="0.2438503"
                           y3="1.01614"
                           yFract="0.23652395"
                           z3="2.25997"
                           zFract="0.52604664"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.05794"
                           xFract="0.00674326"
                           y3="3.46873"
                           yFract="0.80740619"
                           z3="0.57966"
                           zFract="0.13492577"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.68452"
                           xFract="0.77796814"
                           y3="2.31355"
                           yFract="0.5385183"
                           z3="1.7750"
                           zFract="0.41316159"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.48922"
                           xFract="0.52247134"
                           y3="2.80688"
                           yFract="0.65334929"
                           z3="3.60534"
                           zFract="0.8392045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56339"
                           xFract="0.06556933"
                           y3="0.25466"
                           yFract="0.05927647"
                           z3="3.33427"
                           zFract="0.77610833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19393"
                           xFract="0.3717209"
                           y3="2.26576"
                           yFract="0.52739436"
                           z3="1.3539"
                           zFract="0.31514336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91076"
                           xFract="0.10599748"
                           y3="2.1043"
                           yFract="0.48981179"
                           z3="1.45079"
                           zFract="0.33769617"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.54258"
                           xFract="0.41229802"
                           y3="4.08423"
                           yFract="0.95067434"
                           z3="2.91521"
                           zFract="0.67856495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60379"
                           xFract="0.65218895"
                           y3="1.06742"
                           yFract="0.24846025"
                           z3="2.73478"
                           zFract="0.63656679"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.37433"
                           xFract="0.85825067"
                           y3="0.70199"
                           yFract="0.16340017"
                           z3="0.96139"
                           zFract="0.22377995"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.35368"
                           xFract="0.62308026"
                           y3="3.78844"
                           yFract="0.88182416"
                           z3="1.10129"
                           zFract="0.25634407"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.71689"
                           xFract="0.89811902"
                           y3="2.6584"
                           yFract="0.61878803"
                           z3="3.4295"
                           zFract="0.79827474"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.07287"
                           xFract="0.24124796"
                           y3="1.03252"
                           yFract="0.24033668"
                           z3="2.2482"
                           zFract="0.52330697"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.06721"
                           xFract="0.00782214"
                           y3="3.46753"
                           yFract="0.80712687"
                           z3="0.57345"
                           zFract="0.13348029"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.68999"
                           xFract="0.77860476"
                           y3="2.31862"
                           yFract="0.53969843"
                           z3="1.77113"
                           zFract="0.41226078"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.49433"
                           xFract="0.52306606"
                           y3="2.80361"
                           yFract="0.65258814"
                           z3="3.61592"
                           zFract="0.84166718"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56523"
                           xFract="0.06578347"
                           y3="0.26086"
                           yFract="0.06071962"
                           z3="3.33694"
                           zFract="0.77672982"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19453"
                           xFract="0.37179073"
                           y3="2.2579"
                           yFract="0.52556481"
                           z3="1.35831"
                           zFract="0.31616987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91097"
                           xFract="0.10602192"
                           y3="2.10321"
                           yFract="0.48955807"
                           z3="1.45344"
                           zFract="0.338313"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.53308"
                           xFract="0.41119238"
                           y3="4.08917"
                           yFract="0.95182421"
                           z3="2.9064"
                           zFract="0.67651427"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60232"
                           xFract="0.65201786"
                           y3="1.0628"
                           yFract="0.24738486"
                           z3="2.7326"
                           zFract="0.63605935"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.37267"
                           xFract="0.85805747"
                           y3="0.70026"
                           yFract="0.16299748"
                           z3="0.96269"
                           zFract="0.22408255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.36238"
                           xFract="0.6240928"
                           y3="3.78834"
                           yFract="0.88180088"
                           z3="1.10275"
                           zFract="0.25668391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.71865"
                           xFract="0.89832385"
                           y3="2.65855"
                           yFract="0.61882295"
                           z3="3.43052"
                           zFract="0.79851216"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.05037"
                           xFract="0.23862933"
                           y3="1.04834"
                           yFract="0.24401905"
                           z3="2.23691"
                           zFract="0.52067903"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.0765"
                           xFract="0.00890334"
                           y3="3.46712"
                           yFract="0.80703144"
                           z3="0.56629"
                           zFract="0.13181368"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.69553"
                           xFract="0.77924952"
                           y3="2.32355"
                           yFract="0.54084597"
                           z3="1.76756"
                           zFract="0.4114298"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.50003"
                           xFract="0.52372945"
                           y3="2.79974"
                           yFract="0.65168734"
                           z3="3.62804"
                           zFract="0.84448832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56729"
                           xFract="0.06602322"
                           y3="0.26733"
                           yFract="0.06222563"
                           z3="3.33969"
                           zFract="0.77736993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19543"
                           xFract="0.37189547"
                           y3="2.24978"
                           yFract="0.52367475"
                           z3="1.36266"
                           zFract="0.3171824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91095"
                           xFract="0.10601959"
                           y3="2.10223"
                           yFract="0.48932996"
                           z3="1.45605"
                           zFract="0.33892052"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.52309"
                           xFract="0.41002971"
                           y3="4.09446"
                           yFract="0.95305554"
                           z3="2.89727"
                           zFract="0.67438911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.60076"
                           xFract="0.65183631"
                           y3="1.05822"
                           yFract="0.24631879"
                           z3="2.7305"
                           zFract="0.63557054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.3711"
                           xFract="0.85787475"
                           y3="0.69846"
                           yFract="0.1625785"
                           z3="0.96404"
                           zFract="0.22439679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.37121"
                           xFract="0.62512046"
                           y3="3.78798"
                           yFract="0.88171709"
                           z3="1.10406"
                           zFract="0.25698883"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72034"
                           xFract="0.89852054"
                           y3="2.65863"
                           yFract="0.61884157"
                           z3="3.43147"
                           zFract="0.79873329"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.02803"
                           xFract="0.23602932"
                           y3="1.06328"
                           yFract="0.24749659"
                           z3="2.22631"
                           zFract="0.5182117"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.08577"
                           xFract="0.00998222"
                           y3="3.46752"
                           yFract="0.80712454"
                           z3="0.55819"
                           zFract="0.12992826"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.70111"
                           xFract="0.77989894"
                           y3="2.32828"
                           yFract="0.54194696"
                           z3="1.76433"
                           zFract="0.41067796"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.50618"
                           xFract="0.52444521"
                           y3="2.79545"
                           yFract="0.65068876"
                           z3="3.64162"
                           zFract="0.84764929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.56957"
                           xFract="0.06628858"
                           y3="0.27408"
                           yFract="0.0637968"
                           z3="3.34251"
                           zFract="0.77802633"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19664"
                           xFract="0.3720363"
                           y3="2.24145"
                           yFract="0.5217358"
                           z3="1.36695"
                           zFract="0.31818098"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.91061"
                           xFract="0.10598002"
                           y3="2.10147"
                           yFract="0.48915306"
                           z3="1.45858"
                           zFract="0.33950942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.51265"
                           xFract="0.40881466"
                           y3="4.10005"
                           yFract="0.95435671"
                           z3="2.88785"
                           zFract="0.67219644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59912"
                           xFract="0.65164544"
                           y3="1.0537"
                           yFract="0.24526668"
                           z3="2.7285"
                           zFract="0.63510501"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36964"
                           xFract="0.85770483"
                           y3="0.69659"
                           yFract="0.16214323"
                           z3="0.96543"
                           zFract="0.22472033"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38015"
                           xFract="0.62616093"
                           y3="3.78738"
                           yFract="0.88157743"
                           z3="1.10519"
                           zFract="0.25725186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72195"
                           xFract="0.89870792"
                           y3="2.65865"
                           yFract="0.61884623"
                           z3="3.43236"
                           zFract="0.79894045"/>
                     <atom elementType="O"
                           id="a9"
                           x3="2.00619"
                           xFract="0.23348751"
                           y3="1.07697"
                           yFract="0.25068317"
                           z3="2.21666"
                           zFract="0.5159655"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.09498"
                           xFract="0.01105411"
                           y3="3.46875"
                           yFract="0.80741085"
                           z3="0.54918"
                           zFract="0.12783103"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7067"
                           xFract="0.78054952"
                           y3="2.33276"
                           yFract="0.54298976"
                           z3="1.76148"
                           zFract="0.41001458"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.51263"
                           xFract="0.52519588"
                           y3="2.79088"
                           yFract="0.64962502"
                           z3="3.65655"
                           zFract="0.85112451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s2s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.57206"
                           xFract="0.06657837"
                           y3="0.28108"
                           yFract="0.06542617"
                           z3="3.3454"
                           zFract="0.77869903"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.19819"
                           xFract="0.37221669"
                           y3="2.23291"
                           yFract="0.51974797"
                           z3="1.37115"
                           zFract="0.3191586"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90986"
                           xFract="0.10589273"
                           y3="2.10099"
                           yFract="0.48904133"
                           z3="1.46096"
                           zFract="0.34006341"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.5018"
                           xFract="0.4075519"
                           y3="4.1059"
                           yFract="0.9557184"
                           z3="2.87821"
                           zFract="0.66995257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59739"
                           xFract="0.65144409"
                           y3="1.04927"
                           yFract="0.24423553"
                           z3="2.72662"
                           zFract="0.63466741"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36831"
                           xFract="0.85755004"
                           y3="0.69467"
                           yFract="0.16169632"
                           z3="0.96687"
                           zFract="0.22505552"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.38916"
                           xFract="0.62720955"
                           y3="3.78649"
                           yFract="0.88137026"
                           z3="1.10614"
                           zFract="0.25747299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72347"
                           xFract="0.89888482"
                           y3="2.65861"
                           yFract="0.61883692"
                           z3="3.43318"
                           zFract="0.79913132"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.98523"
                           xFract="0.23104811"
                           y3="1.08903"
                           yFract="0.25349035"
                           z3="2.20826"
                           zFract="0.51401026"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.10409"
                           xFract="0.01211436"
                           y3="3.47081"
                           yFract="0.80789035"
                           z3="0.53932"
                           zFract="0.12553595"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71227"
                           xFract="0.78119778"
                           y3="2.33695"
                           yFract="0.54396505"
                           z3="1.75905"
                           zFract="0.40944895"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.51924"
                           xFract="0.52596517"
                           y3="2.7862"
                           yFract="0.64853567"
                           z3="3.67274"
                           zFract="0.85489301"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.57476"
                           xFract="0.06689261"
                           y3="0.28832"
                           yFract="0.06711141"
                           z3="3.34835"
                           zFract="0.77938569"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20008"
                           xFract="0.37243666"
                           y3="2.2242"
                           yFract="0.51772056"
                           z3="1.37523"
                           zFract="0.32010829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90863"
                           xFract="0.10574958"
                           y3="2.10091"
                           yFract="0.48902271"
                           z3="1.46311"
                           zFract="0.34056386"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.49061"
                           xFract="0.40624957"
                           y3="4.11196"
                           yFract="0.95712897"
                           z3="2.86837"
                           zFract="0.66766214"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59558"
                           xFract="0.65123344"
                           y3="1.04495"
                           yFract="0.24322997"
                           z3="2.72486"
                           zFract="0.63425774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36711"
                           xFract="0.85741038"
                           y3="0.69271"
                           yFract="0.16124009"
                           z3="0.96834"
                           zFract="0.22539768"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.39821"
                           xFract="0.62826282"
                           y3="3.78533"
                           yFract="0.88110025"
                           z3="1.1069"
                           zFract="0.25764989"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.7249"
                           xFract="0.89905125"
                           y3="2.65851"
                           yFract="0.61881364"
                           z3="3.43392"
                           zFract="0.79930357"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.96557"
                           xFract="0.22876001"
                           y3="1.09907"
                           yFract="0.25582733"
                           z3="2.20137"
                           zFract="0.51240649"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.11304"
                           xFract="0.013156"
                           y3="3.47368"
                           yFract="0.80855839"
                           z3="0.5287"
                           zFract="0.12306396"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.71779"
                           xFract="0.78184022"
                           y3="2.34081"
                           yFract="0.54486353"
                           z3="1.75709"
                           zFract="0.40899273"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.52589"
                           xFract="0.52673912"
                           y3="2.78154"
                           yFract="0.64745097"
                           z3="3.69007"
                           zFract="0.85892686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.57765"
                           xFract="0.06722896"
                           y3="0.29577"
                           yFract="0.06884552"
                           z3="3.35134"
                           zFract="0.78008166"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20231"
                           xFract="0.37269619"
                           y3="2.21534"
                           yFract="0.51565825"
                           z3="1.37919"
                           zFract="0.32103004"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90683"
                           xFract="0.10554009"
                           y3="2.1013"
                           yFract="0.48911349"
                           z3="1.46495"
                           zFract="0.34099215"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.47913"
                           xFract="0.40491348"
                           y3="4.11818"
                           yFract="0.95857678"
                           z3="2.85838"
                           zFract="0.6653368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59371"
                           xFract="0.6510158"
                           y3="1.04078"
                           yFract="0.24225933"
                           z3="2.72324"
                           zFract="0.63388065"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36607"
                           xFract="0.85728934"
                           y3="0.69072"
                           yFract="0.16077689"
                           z3="0.96984"
                           zFract="0.22574684"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.40725"
                           xFract="0.62931493"
                           y3="3.78387"
                           yFract="0.88076041"
                           z3="1.10744"
                           zFract="0.25777559"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72623"
                           xFract="0.89920604"
                           y3="2.65835"
                           yFract="0.6187764"
                           z3="3.43456"
                           zFract="0.79945254"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.94761"
                           xFract="0.22666976"
                           y3="1.10671"
                           yFract="0.25760567"
                           z3="2.19627"
                           zFract="0.51121938"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.12181"
                           xFract="0.01417668"
                           y3="3.47733"
                           yFract="0.80940799"
                           z3="0.51739"
                           zFract="0.12043137"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72322"
                           xFract="0.78247218"
                           y3="2.34428"
                           yFract="0.54567124"
                           z3="1.75564"
                           zFract="0.40865522"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.53245"
                           xFract="0.5275026"
                           y3="2.7770"
                           yFract="0.64639421"
                           z3="3.70842"
                           zFract="0.86319814"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.58074"
                           xFract="0.06758858"
                           y3="0.30342"
                           yFract="0.07062619"
                           z3="3.35437"
                           zFract="0.78078695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20489"
                           xFract="0.37299646"
                           y3="2.20635"
                           yFract="0.51356567"
                           z3="1.38301"
                           zFract="0.32191921"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90439"
                           xFract="0.10525611"
                           y3="2.10227"
                           yFract="0.48933927"
                           z3="1.46642"
                           zFract="0.34133432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.46741"
                           xFract="0.40354947"
                           y3="4.12452"
                           yFract="0.96005252"
                           z3="2.84829"
                           zFract="0.66298818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.59177"
                           xFract="0.65079002"
                           y3="1.03678"
                           yFract="0.24132826"
                           z3="2.72176"
                           zFract="0.63353616"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36519"
                           xFract="0.85718693"
                           y3="0.6887"
                           yFract="0.1603067"
                           z3="0.97136"
                           zFract="0.22610064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.41625"
                           xFract="0.63036238"
                           y3="3.7821"
                           yFract="0.88034842"
                           z3="1.10778"
                           zFract="0.25785473"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72745"
                           xFract="0.89934803"
                           y3="2.65814"
                           yFract="0.61872752"
                           z3="3.4351"
                           zFract="0.79957823"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.93173"
                           xFract="0.22482159"
                           y3="1.11163"
                           yFract="0.25875088"
                           z3="2.1932"
                           zFract="0.51050478"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.13033"
                           xFract="0.01516827"
                           y3="3.48173"
                           yFract="0.81043216"
                           z3="0.50552"
                           zFract="0.11766842"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.72856"
                           xFract="0.78309367"
                           y3="2.34734"
                           yFract="0.5463835"
                           z3="1.7547"
                           zFract="0.40843641"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.53882"
                           xFract="0.52824396"
                           y3="2.77269"
                           yFract="0.64539099"
                           z3="3.72769"
                           zFract="0.86768356"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.5840"
                           xFract="0.06796799"
                           y3="0.31123"
                           yFract="0.0724441"
                           z3="3.35742"
                           zFract="0.78149689"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.20782"
                           xFract="0.37333747"
                           y3="2.19727"
                           yFract="0.51145215"
                           z3="1.38666"
                           zFract="0.32276881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.90124"
                           xFract="0.10488951"
                           y3="2.10388"
                           yFract="0.48971403"
                           z3="1.46746"
                           zFract="0.3415764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.45551"
                           xFract="0.40216451"
                           y3="4.13095"
                           yFract="0.96154921"
                           z3="2.83815"
                           zFract="0.66062792"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58976"
                           xFract="0.65055609"
                           y3="1.03296"
                           yFract="0.24043909"
                           z3="2.72044"
                           zFract="0.63322891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36449"
                           xFract="0.85710546"
                           y3="0.68667"
                           yFract="0.15983418"
                           z3="0.9729"
                           zFract="0.2264591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.42516"
                           xFract="0.63139936"
                           y3="3.78003"
                           yFract="0.87986659"
                           z3="1.1079"
                           zFract="0.25788266"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72855"
                           xFract="0.89947605"
                           y3="2.65786"
                           yFract="0.61866234"
                           z3="3.43554"
                           zFract="0.79968065"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.91826"
                           xFract="0.2232539"
                           y3="1.11357"
                           yFract="0.25920245"
                           z3="2.19232"
                           zFract="0.51029995"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.13857"
                           xFract="0.01612727"
                           y3="3.48681"
                           yFract="0.81161462"
                           z3="0.49318"
                           zFract="0.11479607"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73378"
                           xFract="0.78370119"
                           y3="2.34995"
                           yFract="0.54699103"
                           z3="1.75432"
                           zFract="0.40834796"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.5449"
                           xFract="0.52895158"
                           y3="2.76869"
                           yFract="0.64445992"
                           z3="3.74775"
                           zFract="0.87235287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.58743"
                           xFract="0.06836719"
                           y3="0.3192"
                           yFract="0.07429926"
                           z3="3.36048"
                           zFract="0.78220915"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21108"
                           xFract="0.37371688"
                           y3="2.18812"
                           yFract="0.50932233"
                           z3="1.39015"
                           zFract="0.32358117"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89737"
                           xFract="0.1044391"
                           y3="2.10617"
                           yFract="0.49024706"
                           z3="1.46802"
                           zFract="0.34170675"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.44349"
                           xFract="0.40076558"
                           y3="4.13743"
                           yFract="0.96305755"
                           z3="2.82799"
                           zFract="0.65826301"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58771"
                           xFract="0.6503175"
                           y3="1.02936"
                           yFract="0.23960113"
                           z3="2.71929"
                           zFract="0.63296122"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36398"
                           xFract="0.8570461"
                           y3="0.68465"
                           yFract="0.15936399"
                           z3="0.97445"
                           zFract="0.22681989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.43396"
                           xFract="0.63242353"
                           y3="3.77764"
                           yFract="0.87931027"
                           z3="1.10779"
                           zFract="0.25785706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.72954"
                           xFract="0.89959127"
                           y3="2.65754"
                           yFract="0.61858786"
                           z3="3.43586"
                           zFract="0.79975514"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.90742"
                           xFract="0.2219923"
                           y3="1.11238"
                           yFract="0.25892546"
                           z3="2.19374"
                           zFract="0.51063048"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.14649"
                           xFract="0.01704903"
                           y3="3.4925"
                           yFract="0.81293907"
                           z3="0.48051"
                           zFract="0.11184691"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.73885"
                           xFract="0.78429126"
                           y3="2.35207"
                           yFract="0.54748449"
                           z3="1.75451"
                           zFract="0.40839219"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.55061"
                           xFract="0.52961613"
                           y3="2.76505"
                           yFract="0.64361265"
                           z3="3.7685"
                           zFract="0.87718278"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.59102"
                           xFract="0.068785"
                           y3="0.32729"
                           yFract="0.07618234"
                           z3="3.36354"
                           zFract="0.78292142"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21467"
                           xFract="0.37413469"
                           y3="2.17891"
                           yFract="0.50717854"
                           z3="1.39345"
                           zFract="0.3243493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.89278"
                           xFract="0.1039049"
                           y3="2.10917"
                           yFract="0.49094537"
                           z3="1.46809"
                           zFract="0.34172304"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.43139"
                           xFract="0.39935733"
                           y3="4.14392"
                           yFract="0.9645682"
                           z3="2.81785"
                           zFract="0.65590275"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58561"
                           xFract="0.6500731"
                           y3="1.02599"
                           yFract="0.23881671"
                           z3="2.71832"
                           zFract="0.63273544"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36366"
                           xFract="0.85700886"
                           y3="0.68265"
                           yFract="0.15889845"
                           z3="0.9760"
                           zFract="0.22718068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.44261"
                           xFract="0.63343025"
                           y3="3.77495"
                           yFract="0.87868413"
                           z3="1.10746"
                           zFract="0.25778024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.73041"
                           xFract="0.89969252"
                           y3="2.65716"
                           yFract="0.6184994"
                           z3="3.43606"
                           zFract="0.79980169"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.89933"
                           xFract="0.22105076"
                           y3="1.10806"
                           yFract="0.2579199"
                           z3="2.19745"
                           zFract="0.51149404"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.15404"
                           xFract="0.01792772"
                           y3="3.49875"
                           yFract="0.81439386"
                           z3="0.46765"
                           zFract="0.10885353"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.74378"
                           xFract="0.78486503"
                           y3="2.35369"
                           yFract="0.54786157"
                           z3="1.75527"
                           zFract="0.40856909"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.55587"
                           xFract="0.5302283"
                           y3="2.7618"
                           yFract="0.64285615"
                           z3="3.78982"
                           zFract="0.88214538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.59476"
                           xFract="0.06922028"
                           y3="0.33548"
                           yFract="0.0780887"
                           z3="3.36658"
                           zFract="0.78362903"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.21856"
                           xFract="0.37458742"
                           y3="2.16969"
                           yFract="0.50503243"
                           z3="1.39655"
                           zFract="0.32507088"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88749"
                           xFract="0.10328923"
                           y3="2.11287"
                           yFract="0.4918066"
                           z3="1.46768"
                           zFract="0.3416276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.41926"
                           xFract="0.3979456"
                           y3="4.15038"
                           yFract="0.96607188"
                           z3="2.80779"
                           zFract="0.65356111"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58346"
                           xFract="0.64982287"
                           y3="1.02287"
                           yFract="0.23809047"
                           z3="2.71752"
                           zFract="0.63254923"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36356"
                           xFract="0.85699722"
                           y3="0.68067"
                           yFract="0.15843758"
                           z3="0.97754"
                           zFract="0.22753914"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45105"
                           xFract="0.63441253"
                           y3="3.77194"
                           yFract="0.8779835"
                           z3="1.1069"
                           zFract="0.25764989"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.73116"
                           xFract="0.89977981"
                           y3="2.65673"
                           yFract="0.61839931"
                           z3="3.43613"
                           zFract="0.79981798"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.89398"
                           xFract="0.22042811"
                           y3="1.10074"
                           yFract="0.25621605"
                           z3="2.20334"
                           zFract="0.51286504"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.16118"
                           xFract="0.0187587"
                           y3="3.50544"
                           yFract="0.81595107"
                           z3="0.45475"
                           zFract="0.10585083"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.74853"
                           xFract="0.78541785"
                           y3="2.35478"
                           yFract="0.54811529"
                           z3="1.75662"
                           zFract="0.40888333"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.56062"
                           xFract="0.53078113"
                           y3="2.75899"
                           yFract="0.64220208"
                           z3="3.8116"
                           zFract="0.88721504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.59861"
                           xFract="0.06966835"
                           y3="0.34374"
                           yFract="0.08001136"
                           z3="3.36959"
                           zFract="0.78432966"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22273"
                           xFract="0.37507274"
                           y3="2.16047"
                           yFract="0.50288632"
                           z3="1.39945"
                           zFract="0.32574591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.88159"
                           xFract="0.10260257"
                           y3="2.11721"
                           yFract="0.49281681"
                           z3="1.4668"
                           zFract="0.34142277"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.40717"
                           xFract="0.39653852"
                           y3="4.15679"
                           yFract="0.96756392"
                           z3="2.79783"
                           zFract="0.65124275"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.58128"
                           xFract="0.64956915"
                           y3="1.0200"
                           yFract="0.23742243"
                           z3="2.71692"
                           zFract="0.63240957"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36367"
                           xFract="0.85701002"
                           y3="0.67874"
                           yFract="0.15798834"
                           z3="0.97908"
                           zFract="0.2278976"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.45927"
                           xFract="0.6353692"
                           y3="3.76864"
                           yFract="0.87721537"
                           z3="1.10612"
                           zFract="0.25746833"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.73178"
                           xFract="0.89985197"
                           y3="2.65626"
                           yFract="0.61828991"
                           z3="3.43608"
                           zFract="0.79980635"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.89127"
                           xFract="0.22011271"
                           y3="1.09065"
                           yFract="0.25386743"
                           z3="2.21122"
                           zFract="0.51469925"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.16786"
                           xFract="0.01953614"
                           y3="3.51249"
                           yFract="0.81759208"
                           z3="0.44196"
                           zFract="0.10287374"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.75311"
                           xFract="0.78595089"
                           y3="2.35532"
                           yFract="0.54824098"
                           z3="1.75855"
                           zFract="0.40933257"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.56482"
                           xFract="0.53126994"
                           y3="2.75662"
                           yFract="0.64165042"
                           z3="3.83372"
                           zFract="0.89236385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;s4;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.60257"
                           xFract="0.07012923"
                           y3="0.35205"
                           yFract="0.08194565"
                           z3="3.37256"
                           zFract="0.78502098"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.22715"
                           xFract="0.37558716"
                           y3="2.1513"
                           yFract="0.50075184"
                           z3="1.40214"
                           zFract="0.32637205"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.87516"
                           xFract="0.10185422"
                           y3="2.12214"
                           yFract="0.49396435"
                           z3="1.4655"
                           zFract="0.34112017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.39516"
                           xFract="0.39514076"
                           y3="4.1631"
                           yFract="0.96903268"
                           z3="2.78804"
                           zFract="0.64896396"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57907"
                           xFract="0.64931195"
                           y3="1.0174"
                           yFract="0.23681724"
                           z3="2.71651"
                           zFract="0.63231413"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36399"
                           xFract="0.85704727"
                           y3="0.67686"
                           yFract="0.15755073"
                           z3="0.9806"
                           zFract="0.22825141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.46721"
                           xFract="0.63629328"
                           y3="3.76505"
                           yFract="0.87637974"
                           z3="1.10513"
                           zFract="0.2572379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.73227"
                           xFract="0.899909"
                           y3="2.65574"
                           yFract="0.61816887"
                           z3="3.4359"
                           zFract="0.79976445"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.89101"
                           xFract="0.22008245"
                           y3="1.07818"
                           yFract="0.25096482"
                           z3="2.22078"
                           zFract="0.5169245"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.17403"
                           xFract="0.02025423"
                           y3="3.51978"
                           yFract="0.81928895"
                           z3="0.42947"
                           zFract="0.09996648"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.7575"
                           xFract="0.78646181"
                           y3="2.35532"
                           yFract="0.54824098"
                           z3="1.76105"
                           zFract="0.40991449"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.56842"
                           xFract="0.53168892"
                           y3="2.75469"
                           yFract="0.64120118"
                           z3="3.85604"
                           zFract="0.89755921"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                           id="a1"
                           x3="0.6066"
                           xFract="0.07059826"
                           y3="0.36036"
                           yFract="0.08387995"
                           z3="3.37546"
                           zFract="0.78569601"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.23179"
                           xFract="0.37612718"
                           y3="2.14222"
                           yFract="0.49863832"
                           z3="1.40461"
                           zFract="0.32694698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="0.86831"
                           xFract="0.101057"
                           y3="2.12754"
                           yFract="0.4952213"
                           z3="1.46384"
                           zFract="0.34073378"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="3.38332"
                           xFract="0.39376278"
                           y3="4.16928"
                           yFract="0.97047118"
                           z3="2.77845"
                           zFract="0.64673172"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="5.57684"
                           xFract="0.64905241"
                           y3="1.01509"
                           yFract="0.23627955"
                           z3="2.7163"
                           zFract="0.63226525"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.36454"
                           xFract="0.85711128"
                           y3="0.67506"
                           yFract="0.15713175"
                           z3="0.98208"
                           zFract="0.2285959"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="5.47483"
                           xFract="0.63718013"
                           y3="3.76119"
                           yFract="0.87548126"
                           z3="1.10394"
                           zFract="0.2569609"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.73264"
                           xFract="0.89995206"
                           y3="2.65519"
                           yFract="0.61804085"
                           z3="3.43558"
                           zFract="0.79968996"/>
                     <atom elementType="O"
                           id="a9"
                           x3="1.89294"
                           xFract="0.22030707"
                           y3="1.06378"
                           yFract="0.24761298"
                           z3="2.23167"
                           zFract="0.51945933"/>
                     <atom elementType="O"
                           id="a10"
                           x3="0.17964"
                           xFract="0.02090714"
                           y3="3.5272"
                           yFract="0.82101608"
                           z3="0.41742"
                           zFract="0.09716164"/>
                     <atom elementType="O"
                           id="a11"
                           x3="6.76169"
                           xFract="0.78694946"
                           y3="2.35475"
                           yFract="0.54810831"
                           z3="1.76409"
                           zFract="0.4106221"/>
                     <atom elementType="O"
                           id="a12"
                           x3="4.57138"
                           xFract="0.53203341"
                           y3="2.75319"
                           yFract="0.64085203"
                           z3="3.87842"
                           zFract="0.90276854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a9" order="S"/>
                     <bond atomRefs2="a4 a12" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a6 a11" order="S"/>
                     <bond atomRefs2="a7 a11" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                  </bondArray>
                  <formula concise="Cu8O4">
                     <atomArray count="8 4" elementType="Cu O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">572.3656000000001</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
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                            dictRef="cc:deltaEnergy"
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                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">8.592279909</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">4.296139954</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">4.296139954</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="Cu"
                        id="a1"
                        x3="0.6066"
                        xFract="0.07059826"
                        y3="0.36036"
                        yFract="0.08387995"
                        z3="3.37546"
                        zFract="0.78569601"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.23179"
                        xFract="0.37612718"
                        y3="2.14222"
                        yFract="0.49863832"
                        z3="1.40461"
                        zFract="0.32694698"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="0.86831"
                        xFract="0.101057"
                        y3="2.12754"
                        yFract="0.4952213"
                        z3="1.46384"
                        zFract="0.34073378"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="3.38332"
                        xFract="0.39376278"
                        y3="4.16928"
                        yFract="0.97047118"
                        z3="2.77845"
                        zFract="0.64673172"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="5.57684"
                        xFract="0.64905241"
                        y3="1.01509"
                        yFract="0.23627955"
                        z3="2.7163"
                        zFract="0.63226525"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="7.36454"
                        xFract="0.85711128"
                        y3="0.67506"
                        yFract="0.15713175"
                        z3="0.98208"
                        zFract="0.2285959"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="5.47483"
                        xFract="0.63718013"
                        y3="3.76119"
                        yFract="0.87548126"
                        z3="1.10394"
                        zFract="0.2569609"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.73264"
                        xFract="0.89995206"
                        y3="2.65519"
                        yFract="0.61804085"
                        z3="3.43558"
                        zFract="0.79968996"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.89294"
                        xFract="0.22030707"
                        y3="1.06378"
                        yFract="0.24761298"
                        z3="2.23167"
                        zFract="0.51945933"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.17964"
                        xFract="0.02090714"
                        y3="3.5272"
                        yFract="0.82101608"
                        z3="0.41742"
                        zFract="0.09716164"/>
                  <atom elementType="O"
                        id="a11"
                        x3="6.76169"
                        xFract="0.78694946"
                        y3="2.35475"
                        yFract="0.54810831"
                        z3="1.76409"
                        zFract="0.4106221"/>
                  <atom elementType="O"
                        id="a12"
                        x3="4.57138"
                        xFract="0.53203341"
                        y3="2.75319"
                        yFract="0.64085203"
                        z3="3.87842"
                        zFract="0.90276854"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="Cu8O4">
                  <atomArray count="8 4" elementType="Cu O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">572.3656000000001</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/8Cu.4O">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12/rA:12CuCuCuCuCuCuCuCuO3O1O4O1/rB:;s1s2;s2;;s5;;;s1s2s3;s3;s5s6s7s8;s4;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
